Gaussian 09 GINC-KIMIK2123 CBGUSER 000098177 EM64L-G09RevD.01 21-Jun-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 106.059 0 1 AuxInfo=1/0/N:7,6,8,4,5,3,2,1/rA:21OONCCCCCHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s5;s2s6;s4;s4;s5;s3;s6;s6;s7;s7;s7;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24165.inp" -scrdir="/scratch/" chk=000098177.chk nprocshared=8 mem=31GB #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 000098177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 5 20 8 21 4 6 12 5 9 10 7 11 8 13 14 15 16 17 18 19 1.4273 0.9724 1.4218 0.9724 1.4565 1.4567 1.0197 1.5307 1.0978 1.098 1.5233 1.0963 1.5178 1.0972 1.0977 1.0956 1.0956 1.0939 1.0949 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 4 4 6 3 3 3 5 5 9 1 1 1 4 4 7 3 3 3 8 8 13 5 5 5 15 15 16 2 2 2 6 6 18 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 20 21 6 12 12 5 9 10 9 10 10 4 7 11 7 11 11 8 13 14 13 14 14 15 16 17 16 17 17 6 18 19 18 19 19 107.5577 107.5503 110.9532 109.673 109.7531 112.1118 110.3898 110.3676 109.0454 108.556 106.1739 108.6826 107.6097 107.5347 113.1067 110.4674 109.2481 111.5569 110.3015 110.7276 108.9615 108.7572 106.3785 110.2776 110.9279 111.889 106.5624 108.2725 108.728 109.3952 107.7719 108.5134 111.1646 111.6491 108.2311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 20 20 20 21 21 21 6 6 6 12 12 12 4 4 4 12 12 12 3 3 3 9 9 9 10 10 10 1 1 1 4 4 4 11 11 11 3 3 3 13 13 13 14 14 14 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 8 8 8 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 7 11 6 18 19 5 9 10 5 9 10 8 13 14 8 13 14 1 7 11 1 7 11 1 7 11 15 16 17 15 16 17 15 16 17 2 18 19 2 18 19 2 18 19 59.8232 -177.3589 -59.7775 60.7171 -178.2991 -61.3122 178.2346 -59.9768 57.0871 56.8193 178.6079 -64.3281 -178.0686 60.6891 -56.7922 -56.7004 -177.9427 64.576 -178.9263 61.6351 -61.1721 58.5191 -60.9195 176.2733 -56.7409 -176.1795 61.0134 55.7126 -62.1044 176.2875 175.7666 57.9496 -63.6585 -60.7518 -178.5688 59.8231 178.4847 59.5833 -61.3883 -59.497 -178.3984 60.63 56.0697 -62.8317 176.1967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 126 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 21 21 21 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= 13737 LenC2= 2649 LenP2D= 9399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.43D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00225 0.00390 0.00550 0.00943 0.01263 0.01365 0.02284 0.04341 0.04496 0.04514 0.05007 0.05487 0.05565 0.05659 0.05714 0.05863 0.06046 0.07521 0.09068 0.09198 0.11917 0.12051 0.12557 0.12796 0.13960 0.15009 0.15860 0.16084 0.16101 0.16859 0.17092 0.19276 0.20877 0.21890 0.22138 0.23955 0.29465 0.30381 0.30872 0.33922 0.33929 0.33982 0.34043 0.34125 0.34165 0.34208 0.34334 0.34451 0.34748 0.37409 0.37687 0.41575 0.44058 0.45387 0.52813 0.52935 RFO step: Lambda=-1.13818449D-08. 1 2 0.00038707 0.00000012 0.00000010 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.79234 1.87474 2.77863 1.87149 2.78806 2.79211 1.94649 2.92461 2.09158 2.12259 2.88801 2.10864 2.91287 2.09655 2.11092 2.08474 2.08751 2.08495 2.08722 2.09590 1.90270 1.90279 2.01676 1.94774 1.94652 1.94082 1.89661 1.97077 1.89510 1.89521 1.86243 1.91697 1.85397 1.91241 1.97294 1.89205 1.91496 1.92394 1.88052 1.98947 1.90822 1.89421 1.86548 1.93219 1.91364 1.91382 1.88992 1.91275 1.90111 1.95491 1.81763 1.95430 1.92978 1.91338 1.89110 0.98315 3.12236 -1.09345 1.14378 -3.05350 -1.01392 -2.99350 -0.90854 1.15417 1.04158 3.12653 -1.09394 3.01597 0.93490 -1.13221 -1.01850 -3.09957 1.11650 -3.03253 1.18354 -0.94346 1.16480 -0.90231 -3.02932 -0.85390 -2.92101 1.23517 1.11705 -0.96704 -3.05356 -3.06273 1.13636 -0.95015 -0.94864 -3.03273 1.16393 3.07396 1.05517 -1.02872 -1.14509 3.11931 1.03542 0.88378 -1.13500 3.06430 0.00004 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00002 0.00006 0.00003 0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00004 -0.00002 0.00002 0.00002 0.00001 -0.00007 -0.00002 0.00004 0.00002 0.00000 0.00004 -0.00001 -0.00001 -0.00001 0.00007 -0.00001 -0.00004 -0.00014 0.00000 0.00001 0.00002 0.00006 0.00005 -0.00011 0.00005 0.00002 0.00006 0.00008 -0.00010 0.00003 0.00003 -0.00003 0.00000 -0.00009 0.00007 0.00020 0.00028 0.00023 0.00002 0.00005 0.00014 0.00025 0.00022 0.00028 0.00019 0.00016 0.00022 -0.00023 -0.00018 -0.00024 -0.00016 -0.00011 -0.00018 0.00013 0.00010 0.00011 0.00019 0.00016 0.00016 0.00013 0.00010 0.00011 -0.00065 -0.00069 -0.00061 -0.00063 -0.00067 -0.00059 -0.00062 -0.00066 -0.00058 0.00006 0.00001 -0.00002 0.00000 -0.00005 -0.00009 0.00010 0.00005 0.00002 0.00006 -0.00002 0.00005 -0.00003 0.00002 0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00007 0.00001 -0.00007 0.00000 0.00001 -0.00005 0.00003 0.00003 -0.00002 0.00000 -0.00007 -0.00007 0.00006 0.00004 0.00004 0.00005 -0.00006 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00004 0.00004 -0.00004 -0.00006 0.00001 0.00001 -0.00007 0.00001 -0.00001 0.00007 -0.00002 0.00010 0.00013 0.00010 0.00006 0.00001 -0.00005 0.00010 0.00015 0.00009 0.00013 0.00018 0.00013 -0.00018 -0.00017 -0.00011 -0.00017 -0.00017 -0.00011 0.00011 0.00016 0.00005 0.00008 0.00012 0.00001 0.00007 0.00012 0.00000 -0.00018 -0.00017 -0.00023 -0.00020 -0.00018 -0.00024 -0.00008 -0.00006 -0.00013 -0.00001 0.00009 0.00007 -0.00005 0.00004 0.00003 -0.00003 0.00006 0.00004 0.00015 0.00000 0.00010 0.00000 0.00004 0.00005 -0.00002 -0.00005 -0.00001 -0.00006 -0.00001 -0.00002 0.00000 -0.00003 -0.00005 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00008 -0.00003 0.00009 0.00003 -0.00006 -0.00007 -0.00001 -0.00001 0.00005 0.00003 0.00001 -0.00001 -0.00007 -0.00008 0.00013 0.00002 0.00000 -0.00009 -0.00005 -0.00001 0.00002 0.00010 0.00004 -0.00011 0.00010 0.00005 0.00002 0.00002 -0.00008 0.00004 -0.00005 -0.00002 -0.00001 -0.00002 0.00006 0.00030 0.00041 0.00033 0.00009 0.00006 0.00009 0.00035 0.00037 0.00037 0.00033 0.00034 0.00035 -0.00040 -0.00035 -0.00035 -0.00034 -0.00028 -0.00029 0.00024 0.00026 0.00015 0.00026 0.00028 0.00017 0.00020 0.00022 0.00011 -0.00084 -0.00086 -0.00084 -0.00082 -0.00084 -0.00083 -0.00070 -0.00072 -0.00071 0.00006 0.00010 0.00005 -0.00005 -0.00001 -0.00006 0.00007 0.00011 0.00006 2.79248 1.87474 2.77873 1.87149 2.78810 2.79216 1.94647 2.92456 2.09157 2.12253 2.88801 2.10862 2.91287 2.09653 2.11087 2.08473 2.08750 2.08494 2.08720 2.09587 1.90263 1.90275 2.01686 1.94777 1.94646 1.94075 1.89660 1.97076 1.89515 1.89524 1.86245 1.91696 1.85390 1.91233 1.97307 1.89208 1.91496 1.92385 1.88047 1.98946 1.90824 1.89431 1.86553 1.93208 1.91374 1.91387 1.88994 1.91278 1.90102 1.95495 1.81759 1.95428 1.92977 1.91336 1.89116 0.98345 3.12277 -1.09312 1.14386 -3.05344 -1.01383 -2.99315 -0.90818 1.15455 1.04190 3.12688 -1.09358 3.01557 0.93456 -1.13256 -1.01884 -3.09985 1.11621 -3.03228 1.18380 -0.94331 1.16507 -0.90203 -3.02914 -0.85369 -2.92079 1.23528 1.11621 -0.96790 -3.05440 -3.06356 1.13552 -0.95098 -0.94935 -3.03346 1.16322 3.07401 1.05527 -1.02867 -1.14514 3.11930 1.03537 0.88385 -1.13490 3.06435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.001637 0.000387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.096411e-08 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 5 20 8 21 4 6 12 5 9 10 7 11 8 13 14 15 16 17 18 19 1.4776 0.9921 1.4704 0.9904 1.4754 1.4775 1.03 1.5476 1.1068 1.1232 1.5283 1.1158 1.5414 1.1094 1.117 1.1032 1.1047 1.1033 1.1045 1.1091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 4 4 6 3 3 3 5 5 9 1 1 1 4 4 7 3 3 3 8 8 13 5 5 5 15 15 16 2 2 2 6 6 18 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 20 21 6 12 12 5 9 10 9 10 10 4 7 11 7 11 11 8 13 14 13 14 14 15 16 17 16 17 17 6 18 19 18 19 19 109.0169 109.0216 115.5521 111.5975 111.5273 111.2008 108.6675 112.9167 108.581 108.5876 106.7095 109.8345 106.2249 109.5731 113.0412 108.4067 109.719 110.2335 107.7461 113.9883 109.3329 108.5304 106.8844 110.7062 109.6435 109.6539 108.2846 109.5927 108.9254 112.0081 104.1427 111.9734 110.5685 109.6283 108.3522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 20 20 20 21 21 21 6 6 6 12 12 12 4 4 4 12 12 12 3 3 3 9 9 9 10 10 10 1 1 1 4 4 4 11 11 11 3 3 3 13 13 13 14 14 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 5 5 8 8 8 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 7 11 6 18 19 5 9 10 5 9 10 8 13 14 8 13 14 1 7 11 1 7 11 1 7 11 15 16 17 15 16 17 15 16 17 2 18 19 2 18 19 2 18 56.3304 178.8983 -62.6499 65.5336 -174.9529 -58.0935 -171.5149 -52.0558 66.1292 59.678 179.1371 -62.6779 172.8025 53.566 -64.8707 -58.3559 -177.5925 63.9708 -173.7509 67.812 -54.0564 66.7383 -51.6988 -173.5671 -48.9246 -167.3617 70.7699 64.0021 -55.4074 -174.956 -175.4816 65.1088 -54.4398 -54.3534 -173.7629 66.6885 176.1247 60.4567 -58.9412 -65.6088 178.7232 59.3253 50.6371 -65.0309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 106.059 AuxInfo=1/0/N:7,6,8,4,5,3,2,1/rA:21OONCCCCCHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s5;s2s6;s4;s4;s5;s3;s6;s6;s7;s7;s7;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.201475 0.000000 3.705326 3.693623 0.000000 2.404191 4.799082 1.456459 0.000000 1.427344 6.135041 2.478457 1.530716 0.000000 4.803727 2.399634 1.456700 2.400137 3.773456 0.000000 2.381890 6.593583 3.025320 2.548290 1.523320 4.373972 0.000000 6.126177 1.421751 2.459748 3.756034 4.937226 1.517783 5.312523 0.000000 2.635170 4.959846 2.107266 1.097800 2.155216 2.660378 2.794748 4.080829 0.000000 2.613646 4.906198 2.107123 1.097974 2.149031 2.637380 3.478092 4.044980 1.755626 0.000000 2.045000 6.338489 2.757173 2.172212 1.096283 4.094861 2.150208 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4.324007 1.117049 5.149707 2.172146 3.142891 2.798086 4.525854 2.536883 1.788453 0.000000 2.688645 7.578581 4.051061 3.520548 2.178280 5.415299 1.103197 6.182908 3.777570 4.341503 2.484164 4.238762 5.512535 6.151025 0.000000 2.601326 6.822313 3.569541 2.853102 2.165857 4.638212 1.104661 5.588673 2.578154 3.781831 3.088549 4.173982 4.401926 5.404622 1.789412 0.000000 3.372806 5.906785 2.734157 2.768066 2.164978 3.955664 1.103307 4.523701 2.987014 3.831809 2.549240 3.075420 4.053143 4.861740 1.802953 1.796706 0.000000 6.467830 2.043430 2.744702 4.168746 5.131645 2.189111 5.541970 1.104509 4.666367 4.525463 4.981447 2.527611 3.099204 2.546621 6.378900 6.075791 4.815205 0.000000 6.335546 2.147685 2.720193 4.073405 4.974041 2.180517 4.933738 1.109100 4.218941 4.776013 5.122760 3.026950 2.505124 3.093164 5.832110 5.248672 4.066430 1.794841 0.000000 0.992070 7.530785 3.966779 2.625929 2.030507 5.047252 3.278522 6.389219 3.041858 2.341535 2.410063 4.137998 5.214653 5.130194 3.599879 3.518864 4.144355 6.547448 6.648275 0.000000 7.583879 0.990352 4.082858 5.139750 6.457264 2.726039 6.677177 2.022882 5.014058 5.502720 6.768718 4.553963 2.614535 2.993711 7.708054 6.747824 6.019790 2.877087 2.406767 7.707988 0.000000 6.0398364 0.6363844 0.6017652 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= 104 104 104 104 104 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 13737 LenC2= 2638 LenP2D= 9333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.85D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -402.752676458535 -402.802482157549 -0.049805699014 -402.964294152181 -0.161811994631 -402.969475495514 -0.005181343334 -402.971700592314 -0.002225096800 -402.971767366530 -0.000066774216 -402.971770162324 -0.000002795794 -402.971783209652 -0.000013047327 -402.971783249102 -0.000000039451 -402.971783265934 -0.000000016832 -402.971783271248 -0.000000005313 -402.971783271646 -0.000000000398 -402.971783271648 -0.000000000003 -402.971783271651 -0.000000000003 -402.971783272 14 4.016507018953e+02 -1.732748285748e+03 5.330025709407e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17089672. IVT= 53784 IEndB= 53784 NGot= 4160749568 MDV= 4144612829 LenX= 4144612829 LenY= 4144601152 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.90854546e-02 3.21084019e-01 1.91392215e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025375011 0.004741732 -0.014996922 -0.028764985 0.013736252 0.010393514 0.001626389 -0.007367422 -0.007908369 0.005566952 -0.006997119 0.001423595 -0.010586839 -0.015995129 -0.003971955 -0.000604117 -0.004660359 0.003853161 0.004356163 -0.001546906 -0.000087032 0.010415625 -0.009341444 0.000555087 0.000578342 -0.002396778 -0.005714113 0.001112687 0.016865928 0.005420331 -0.006327749 -0.004402224 0.012998661 -0.000137474 -0.004780140 0.009781578 0.002891616 -0.001226537 -0.008165030 -0.005962650 0.012986580 0.003403416 0.005590663 -0.000778340 0.003407401 -0.002156598 0.001825657 -0.006005819 -0.005825711 -0.001515303 0.001219578 -0.002406503 0.000768096 0.005997624 0.008251113 -0.010485852 -0.001039394 0.001323469 0.017417513 0.004861774 -0.004315405 0.003151795 -0.015427088 0.028764985 0.008719630 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -402.982222972368 -402.982227683497 -0.000004711129 -402.982227616070 0.000000067427 -402.982227719172 -0.000000103103 -402.982227719767 -0.000000000594 -402.982227719940 -0.000000000173 -402.982227719938 0.000000000002 -402.982227719939 -0.000000000001 -402.982227720 8 4.010307804909e+02 -1.718309356793e+03 5.262504735755e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17088329. IVT= 53784 IEndB= 53784 NGot= 4160749568 MDV= 4144612829 LenX= 4144612829 LenY= 4144601152 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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 -18.761120 -18.756065 -13.991112 -9.951219 -9.944668 -9.926274 -9.925610 -9.874786 -0.926832 -0.922929 -0.830523 -0.699675 -0.657651 -0.600600 -0.560094 -0.527678 -0.462002 -0.454425 -0.439528 -0.411702 -0.404029 -0.383744 -0.357176 -0.344837 -0.331841 -0.326731 -0.317926 -0.307471 -0.279250 -0.271284 -0.223355 -0.215311 -0.178295 0.027617 0.043426 0.061254 0.092737 0.101970 0.116480 0.122468 0.129086 0.133228 0.151479 0.165347 0.168016 0.171684 0.181629 0.187440 0.200549 0.209150 0.223529 0.228291 0.231937 0.263326 0.283515 0.291453 0.296923 0.316410 0.324091 0.348009 0.354572 0.363615 0.412415 0.425209 0.430693 0.440973 0.477236 0.502530 0.596628 0.620182 0.666098 0.698526 0.724079 0.778183 0.801352 0.816223 0.837365 0.853650 0.876728 0.899455 0.949295 0.960496 0.970852 1.004482 1.022038 1.033616 1.055520 1.087839 1.098919 1.104247 1.136826 1.155090 1.204349 1.271559 1.308209 1.510639 1.618938 1.664711 22.459643 22.520754 22.590975 22.620817 22.647632 31.494594 41.470971 41.498004 29.119335 29.118856 22.049330 15.960991 15.959696 15.958610 15.958336 15.956143 2.541063 2.512698 1.789036 1.571527 1.616556 1.556783 1.411781 1.506034 1.428678 1.411044 1.217079 1.134957 1.363854 1.524441 1.245999 1.340483 1.336099 1.176917 1.457618 1.202786 1.932512 2.046851 2.231093 2.220768 1.657436 1.568602 1.437975 1.191879 1.085843 1.673841 1.311502 1.332305 1.228640 1.366634 1.579511 1.216767 1.353847 1.541313 1.434894 1.256148 1.278224 1.309613 1.600613 1.324162 1.393205 1.426616 1.333946 1.529057 1.220444 1.557221 1.740689 1.763778 1.535224 2.210443 2.078013 2.339974 1.858355 2.623765 2.252722 2.110087 2.232960 2.436554 2.405975 2.474101 2.582850 2.457869 2.669114 2.666709 3.169074 2.932472 2.867851 3.013783 2.779894 2.909315 3.051390 2.782424 2.905092 2.667371 2.540116 2.515807 2.589577 2.605779 2.637364 2.646308 2.786790 2.778803 2.817280 3.818675 4.616721 4.735708 57.409246 57.412504 57.383341 57.387015 57.383211 80.073365 105.852685 105.850783 4.010307804909D+02 PT489.100S 2017-06-21T15:11:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C H H H H H H H H H H H H H -0.429095 -0.421891 -0.273877 -0.410840 -0.058468 -0.376692 -0.684220 -0.342319 0.236084 0.177319 0.178519 0.237671 0.201303 0.206552 0.228219 0.220262 0.226175 0.206706 0.209448 0.331995 0.337148 0.00000 -9.92627 -9.92561 -9.87479 -0.92683 -0.92293 -0.83052 -0.69967 -0.65765 -0.60060 -0.56009 -0.52768 -0.46200 -0.45442 -0.43953 -0.41170 -0.40403 -0.38374 -0.35718 -0.34484 -0.33184 -0.32673 -0.31793 -0.30747 -0.27925 -0.27128 -0.22336 -0.21531 -0.17830 0.02762 0.04343 0.06125 0.09274 0.10197 0.11648 0.12247 0.12909 0.13323 0.15148 0.16535 0.16802 0.17168 0.18163 0.18744 0.20055 0.20915 0.22353 0.22829 0.23194 0.26333 0.28351 0.29145 0.29692 0.31641 0.32409 0.34801 0.35457 0.36361 0.41241 0.42521 0.43069 0.44097 0.47724 0.50253 0.59663 0.62018 0.66610 0.69853 0.72408 0.77818 0.80135 0.81622 0.83737 0.85365 0.87673 0.89946 0.94929 0.96050 0.97085 1.00448 1.02204 1.03362 1.05552 1.08784 1.09892 1.10425 1.13683 1.15509 1.20435 1.27156 1.30821 1.51064 1.61894 1.66471 22.45964 22.52075 22.59098 22.62082 22.64763 31.49459 41.47097 41.49800 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 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 -18.76112 -18.75607 -13.99111 -9.95122 -9.94467 -9.92627 -9.92561 -9.87479 -0.92683 -0.92293 -0.83052 -0.69967 -0.65765 -0.60060 -0.56009 -0.52768 -0.46200 -0.45442 -0.43953 -0.41170 -0.40403 -0.38374 -0.35718 -0.34484 -0.33184 -0.32673 -0.31793 -0.30747 -0.27925 -0.27128 -0.22336 -0.21531 -0.17830 0.02762 0.04343 0.06125 0.09274 0.10197 0.11648 0.12247 0.12909 0.13323 0.15148 0.16535 0.16802 0.17168 0.18163 0.18744 0.20055 0.20915 0.22353 0.22829 0.23194 0.26333 0.28351 0.29145 0.29692 0.31641 0.32409 0.34801 0.35457 0.36361 0.41241 0.42521 0.43069 0.44097 0.47724 0.50253 0.59663 0.62018 0.66610 0.69853 0.72408 0.77818 0.80135 0.81622 0.83737 0.85365 0.87673 0.89946 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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 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13239 0.85944 0.94729 0.92220 1.13497 1.01923 1.27310 0.42585 0.24617 0.48949 1.13238 0.85949 0.94850 0.90536 1.08258 1.31516 1.03324 0.38263 0.52502 0.25687 1.15933 0.83107 0.82997 0.75828 0.89596 1.17940 0.97429 0.09299 0.43907 0.14966 1.17437 0.81422 0.73531 0.61699 0.81895 0.87624 0.92795 0.04251 0.15843 0.21936 1.17450 0.81409 0.74596 0.53764 0.76357 0.83651 0.92252 0.03923 0.03868 0.16156 1.17435 0.81428 0.73554 0.60540 0.80997 0.90484 0.91337 0.03470 0.16440 0.19695 1.17423 0.81433 0.72856 0.67154 0.93290 0.87608 0.90921 0.20895 0.15185 0.20786 1.17443 0.81422 0.74397 0.61189 0.73629 0.90549 0.93451 0.05382 0.14260 0.21234 0.51348 0.26393 0.51250 0.31005 0.51711 0.30888 0.50579 0.24984 0.51545 0.28464 0.51107 0.28164 0.51019 0.26333 0.50814 0.27228 0.50592 0.26590 0.51680 0.27528 0.51333 0.27871 0.49110 0.18088 0.49098 0.17396 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C H H H H H H H H H H H H H -0.450149 -0.441235 -0.310014 -0.384331 -0.034267 -0.353783 -0.675502 -0.329544 0.222591 0.177453 0.174010 0.244369 0.199908 0.207290 0.226481 0.219578 0.228178 0.207921 0.207962 0.328024 0.335058 0.00000 -9.28709597e-02 3.29815483e-01 9.89315538e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2361 0.8383 0.2515 0.9065 -70.2312 -48.4190 -45.0668 2.8243 8.7532 1.1533 -15.6589 6.1533 9.5055 2.8243 8.7532 1.1533 13.1164 9.7850 -1.5696 10.7390 -1.1716 -15.8092 -12.7467 0.7272 2.4259 5.2402 -2411.3563 -233.2132 -100.4574 9.9158 140.7525 22.1412 0.0341 2.7450 -6.6667 -328.1911 -289.1877 -61.6122 11.0176 7.5143 0.0270 0 -402.9822277 2.632E-9 1.586E-5 -11.6419823,4.5748488,7.0671335,2.0998175,6.507768,0.8574394 C01 [X(C5H13N1O2)] -0.092871 0.3298155 0.0989316 @ 0.000040023 0.000024483 -0.000012738 -0.000031723 0.000009654 -0.000009584 0.000009428 -0.000007497 0.000013757 0.000035084 0.000018506 -0.000003268 -0.000068431 -0.000031888 0.000009418 -0.000029825 0.000015553 -0.000000816 0.000004114 0.000007224 -0.000002478 0.000040826 -0.000020936 0.000015506 -0.000004440 0.000002183 0.000003064 -0.000002559 -0.000014011 -0.000004843 0.000004593 0.000003497 -0.000006833 -0.000004503 0.000002697 -0.000005898 0.000002672 0.000000273 0.000008203 0.000009062 -0.000009706 0.000000848 0.000000680 0.000002104 -0.000003559 -0.000005428 -0.000006274 -0.000002176 0.000004590 -0.000003170 -0.000005026 -0.000000256 0.000004263 -0.000004010 -0.000003612 0.000007994 0.000001071 -0.000000043 -0.000007173 0.000001762 -0.000000252 0.000002225 0.000007598 106.059 AuxInfo=1/0/N:7,6,8,4,5,3,2,1/rA:21OONCCCCCHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s5;s2s6;s4;s4;s5;s3;s6;s6;s7;s7;s7;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000098177 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 106.059 0 1 AuxInfo=1/0/N:7,6,8,4,5,3,2,1/rA:21OONCCCCCHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s5;s2s6;s4;s4;s5;s3;s6;s6;s7;s7;s7;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25131.inp" -scrdir="/scratch/" chk=000098177-Freq.chk nprocshared=8 mem=31GB #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 000098177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000090 0.000025 0.028309 0.008592 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.403096e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 388.0458653857 106 244 106 33 33 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 21 21 21 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 0 106.059 AuxInfo=1/0/N:7,6,8,4,5,3,2,1/rA:21OONCCCCCHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s5;s2s6;s4;s4;s5;s3;s6;s6;s7;s7;s7;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.458846 0.000000 3.780861 3.785420 0.000000 2.475982 4.990567 1.475377 0.000000 1.477641 6.262172 2.494676 1.547638 0.000000 4.972331 2.497338 1.477520 2.498063 3.847731 0.000000 2.404365 6.592703 3.096397 2.565589 1.528271 4.390735 0.000000 6.240878 1.470385 2.476767 3.832763 4.948771 1.541424 5.239772 0.000000 2.765682 5.081290 2.108824 1.106819 2.170685 2.691335 2.737135 4.080615 0.000000 2.629581 5.295393 2.174616 1.123223 2.182893 2.869468 3.507469 4.298319 1.789293 0.000000 2.129147 6.414783 2.688005 2.175057 1.115844 4.126364 2.175199 5.042402 3.082798 2.571090 0.000000 4.049573 4.045706 1.030039 2.087215 2.726209 2.088289 3.465994 2.694646 2.983922 2.516102 2.477739 0.000000 5.053818 2.797480 2.100765 2.688910 4.075025 1.109447 4.423625 2.176961 2.405608 3.159518 4.613677 2.978235 0.000000 5.267434 2.671831 2.184686 2.873037 4.324007 1.117050 5.149707 2.172146 3.142891 2.798087 4.525855 2.536883 1.788453 0.000000 2.688644 7.578580 4.051061 3.520548 2.178279 5.415299 1.103196 6.182908 3.777570 4.341502 2.484163 4.238762 5.512535 6.151025 0.000000 2.601325 6.822313 3.569541 2.853102 2.165857 4.638211 1.104660 5.588673 2.578153 3.781830 3.088549 4.173982 4.401926 5.404621 1.789412 0.000000 3.372806 5.906785 2.734157 2.768066 2.164978 3.955664 1.103307 4.523702 2.987014 3.831809 2.549240 3.075420 4.053143 4.861740 1.802952 1.796705 0.000000 6.467830 2.043431 2.744701 4.168745 5.131644 2.189111 5.541969 1.104510 4.666367 4.525463 4.981447 2.527610 3.099204 2.546621 6.378899 6.075790 4.815204 0.000000 6.335546 2.147684 2.720193 4.073405 4.974041 2.180517 4.933738 1.109100 4.218941 4.776013 5.122760 3.026950 2.505124 3.093163 5.832109 5.248672 4.066430 1.794840 0.000000 0.992070 7.530786 3.966779 2.625929 2.030508 5.047252 3.278522 6.389219 3.041857 2.341534 2.410063 4.137999 5.214653 5.130194 3.599879 3.518864 4.144355 6.547448 6.648275 0.000000 7.583878 0.990353 4.082857 5.139749 6.457263 2.726039 6.677177 2.022881 5.014058 5.502720 6.768718 4.553963 2.614534 2.993711 7.708053 6.747823 6.019789 2.877088 2.406766 7.707987 0.000000 C5H13NO2 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 0 106.059 AuxInfo=1/0/N:7,6,8,4,5,3,2,1/rA:21OONCCCCCHHHHHHHHHHHHH/rB:;;s3;s1s4;s3;s5;s2s6;s4;s4;s5;s3;s6;s6;s7;s7;s7;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 6.0398363 0.6363844 0.6017652 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= 13737 LenC2= 2638 LenP2D= 9333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.85D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -402.776771662462 -402.817868736679 -0.041097074217 -402.972612941347 -0.154744204668 -402.979580781878 -0.006967840531 -402.982114015578 -0.002533233700 -402.982218188657 -0.000104173079 -402.982220787914 -0.000002599257 -402.982228267754 -0.000007479841 -402.982228289715 -0.000000021960 -402.982228329046 -0.000000039332 -402.982228332956 -0.000000003909 -402.982228334166 -0.000000001210 -402.982228334187 -0.000000000021 -402.982228334183 0.000000000004 -402.982228334 14 4.010308180045e+02 -1.718309412929e+03 5.262505012047e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17088509. IVT= 53964 IEndB= 53964 NGot= 4160749568 MDV= 4144612649 LenX= 4144612649 LenY= 4144600972 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= 5671 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749248 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17085114. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.65D-15 1.52D-09 XBig12= 6.43D+01 1.83D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.65D-15 1.52D-09 XBig12= 7.19D+00 4.30D-01. 63 vectors produced by pass 2 Test12= 3.65D-15 1.52D-09 XBig12= 8.88D-03 1.19D-02. 63 vectors produced by pass 3 Test12= 3.65D-15 1.52D-09 XBig12= 8.65D-07 1.03D-04. 25 vectors produced by pass 4 Test12= 3.65D-15 1.52D-09 XBig12= 2.47D-11 7.69D-07. 3 vectors produced by pass 5 Test12= 3.65D-15 1.52D-09 XBig12= 1.17D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 280 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.824 0.839 64.969 -0.712 0.475 61.160 112.942 1.719 98.500 0.756 1.424 100.905 (Enter /mnt/data/applications/G09/g09/l716.exe) PT306S 2017-06-21T15:12:08.000+02:00 -18.76112 -18.75606 -13.99112 -9.95122 -9.94467 -9.92627 -9.92560 -9.87478 -0.92683 -0.92293 -0.83052 -0.69967 -0.65765 -0.60060 -0.56009 -0.52768 -0.46200 -0.45442 -0.43953 -0.41170 -0.40403 -0.38374 -0.35718 -0.34484 -0.33184 -0.32673 -0.31793 -0.30747 -0.27925 -0.27128 -0.22335 -0.21531 -0.17830 0.02762 0.04343 0.06126 0.09274 0.10197 0.11648 0.12247 0.12909 0.13323 0.15148 0.16536 0.16802 0.17168 0.18163 0.18744 0.20056 0.20915 0.22353 0.22830 0.23194 0.26333 0.28350 0.29145 0.29692 0.31641 0.32410 0.34801 0.35459 0.36362 0.41242 0.42522 0.43070 0.44098 0.47724 0.50254 0.59662 0.62018 0.66610 0.69853 0.72408 0.77818 0.80136 0.81622 0.83737 0.85366 0.87673 0.89946 0.94930 0.96050 0.97086 1.00448 1.02204 1.03361 1.05551 1.08784 1.09892 1.10425 1.13683 1.15509 1.20435 1.27156 1.30821 1.51064 1.61894 1.66471 22.45964 22.52075 22.59098 22.62082 22.64763 31.49459 41.47097 41.49801 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 O O N C C C C C H H H H H H H H H H H H H -0.450155 -0.441243 -0.310057 -0.384163 -0.034312 -0.353806 -0.675458 -0.329543 0.222542 0.177427 0.174020 0.244374 0.199905 0.207294 0.226476 0.219562 0.228166 0.207922 0.207969 0.328023 0.335056 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N C C C C C -0.122132 -0.106187 -0.065682 0.015806 0.139708 0.053393 -0.001253 0.086348 0.00000 8.60962894e-02 -3.38509455e-01 7.20237491e-02 8.48239046e+01 8.39259199e-01 6.49692081e+01 -7.12130606e-01 4.75106242e-01 6.11599168e+01 -15.7858 -4.9581 -0.0008 -0.0007 -0.0006 8.5425 41.9678 67.6110 85.7044 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 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 41.6362 67.5465 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