Gaussian 09 GINC-KIMIK2031 CBGUSER 000101910 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.05379999999997 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:3.3,4.3,8.1,10.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s5;s6s7;s1s3s7;s2s4s8;s7;s8;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19537.inp" -scrdir="/scratch/" chk=000101910.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 000101910 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 2 2 0 0 0 0 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 (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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 17 10 18 9 10 7 13 14 8 15 16 8 9 11 10 12 1.3584 0.9809 1.3592 0.9809 1.2228 1.2243 1.4665 1.0191 1.0193 1.4676 1.0196 1.0194 1.54 1.5195 1.0969 1.5234 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 7 13 8 8 15 5 5 5 8 8 9 6 6 6 7 7 10 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 17 18 13 14 14 15 16 16 8 9 11 9 11 11 7 10 12 10 12 12 3 7 7 4 8 8 111.8764 111.8577 110.2985 109.837 106.5287 109.5655 109.4804 106.1539 110.4674 107.0136 107.1266 113.1817 110.079 108.747 111.1088 106.9619 107.1684 113.5006 109.6933 108.1575 123.2608 110.5007 126.237 122.5517 111.9879 125.4594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 18 13 13 13 14 14 14 15 15 15 16 16 16 5 5 5 9 9 9 11 11 11 5 5 8 8 11 11 6 6 7 7 12 12 1 1 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 7 4 8 8 9 11 8 9 11 7 10 12 7 10 12 6 10 12 6 10 12 6 10 12 1 3 1 3 1 3 2 4 2 4 2 4 -0.1953 -179.7676 -0.1836 -179.8468 -63.4447 60.1703 176.6568 179.4322 -56.9527 59.5337 172.5167 -63.1071 52.6927 56.4821 -179.1417 -63.3419 -177.713 61.6987 -59.403 62.3151 -58.2731 -179.3748 -59.6074 179.8044 58.7027 144.4607 -35.0958 -93.613 86.8305 29.0523 -150.5043 143.4573 -36.1943 -93.6413 86.7072 28.3187 -151.3328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2824 LenP2D= 10318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.49D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00462 0.00704 0.00777 0.01284 0.01590 0.01945 0.02224 0.02305 0.03972 0.04210 0.04891 0.04937 0.05461 0.05729 0.06346 0.07001 0.14699 0.15759 0.15980 0.16048 0.16137 0.16575 0.17718 0.18706 0.20435 0.22377 0.23300 0.24261 0.25562 0.26936 0.31090 0.31439 0.33650 0.34107 0.35302 0.36710 0.38033 0.43457 0.44409 0.44528 0.44661 0.47264 0.50547 0.51287 0.53329 0.88517 0.94227 RFO step: Lambda=-1.07584525D-07. 1 2 3 0.00140909 0.00000278 0.00000000 0.00000267 0.00000040 0.00000040 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 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 2.65068 1.88242 2.64934 1.87979 2.36547 2.35746 2.77575 1.93592 1.93153 2.76105 1.93396 1.92625 2.95037 2.90717 2.08355 2.90350 2.10321 1.91011 1.90043 1.99180 2.00526 2.00895 1.99722 2.02629 2.00277 1.96648 1.95514 1.89206 1.91990 1.85037 1.87432 1.93284 1.89362 1.97866 1.98717 1.82465 1.84658 2.13066 1.93392 2.21530 2.12887 1.96433 2.18834 -0.00661 -3.06660 -0.09334 3.10685 -1.01508 1.16078 -3.05733 2.89313 -1.21419 0.85088 -2.21576 -0.02287 2.02292 1.67158 -2.41872 -0.37293 -2.90718 1.23665 -0.77016 1.18097 -0.95839 -2.96520 -0.84034 -2.97969 1.29668 1.43939 -1.61569 -2.64233 0.58577 -0.63618 2.59192 -3.00465 0.19792 -0.84391 2.35865 1.14991 -1.93071 -0.00009 0.00000 -0.00008 0.00000 0.00011 0.00007 -0.00002 0.00002 0.00003 -0.00004 0.00000 0.00000 0.00007 -0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00005 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00004 0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00016 0.00010 0.00008 -0.00013 -0.00005 -0.00011 0.00005 0.00005 0.00004 0.00004 -0.00008 -0.00017 -0.00008 -0.00027 -0.00046 -0.00049 0.00000 -0.00018 0.00003 -0.00002 0.00015 -0.00008 0.00005 -0.00018 0.00006 0.00011 -0.00003 -0.00012 0.00008 0.00000 -0.00005 -0.00010 0.00005 0.00007 -0.00002 0.00001 0.00000 -0.00016 -0.00046 -0.00014 -0.00008 -0.00062 -0.00045 -0.00034 0.00098 0.00115 0.00126 0.00215 0.00230 0.00215 0.00231 0.00247 0.00231 0.00017 0.00007 0.00009 -0.00005 -0.00015 -0.00013 -0.00005 -0.00015 -0.00013 -0.00127 -0.00157 -0.00115 -0.00145 -0.00130 -0.00160 -0.00056 -0.00050 -0.00039 -0.00033 -0.00037 -0.00031 -0.00011 0.00000 -0.00010 0.00000 0.00009 0.00003 0.00006 0.00005 0.00010 0.00001 0.00002 0.00006 0.00016 -0.00020 -0.00003 0.00004 -0.00002 -0.00004 0.00014 -0.00007 -0.00016 -0.00020 0.00011 0.00031 0.00006 -0.00009 -0.00007 0.00015 0.00016 -0.00019 0.00003 0.00020 0.00021 -0.00011 -0.00019 -0.00039 0.00024 0.00001 -0.00003 0.00004 0.00003 0.00006 -0.00009 0.00012 0.00002 -0.00016 -0.00025 -0.00028 -0.00019 -0.00009 0.00030 0.00039 0.00049 0.00252 0.00257 0.00294 0.00191 0.00196 0.00233 0.00036 0.00007 0.00011 0.00039 0.00010 0.00014 0.00038 0.00008 0.00012 -0.00021 -0.00033 -0.00027 -0.00038 -0.00038 -0.00050 -0.00027 -0.00037 0.00002 -0.00008 -0.00040 -0.00050 -0.00011 0.00001 -0.00011 0.00001 0.00008 0.00006 0.00022 0.00016 0.00018 -0.00012 -0.00003 -0.00005 0.00020 -0.00015 0.00001 0.00009 -0.00011 -0.00021 0.00007 -0.00034 -0.00062 -0.00069 0.00011 0.00013 0.00009 -0.00012 0.00009 0.00007 0.00021 -0.00036 0.00009 0.00031 0.00018 -0.00022 -0.00010 -0.00038 0.00019 -0.00009 0.00002 0.00011 0.00001 0.00008 -0.00009 -0.00003 -0.00044 -0.00030 -0.00033 -0.00090 -0.00064 -0.00043 0.00128 0.00154 0.00175 0.00467 0.00487 0.00509 0.00422 0.00442 0.00464 0.00053 0.00014 0.00020 0.00034 -0.00005 0.00001 0.00033 -0.00006 -0.00001 -0.00148 -0.00190 -0.00141 -0.00183 -0.00168 -0.00210 -0.00083 -0.00087 -0.00037 -0.00041 -0.00077 -0.00081 2.65056 1.88244 2.64924 1.87980 2.36554 2.35752 2.77597 1.93607 1.93171 2.76092 1.93392 1.92620 2.95058 2.90702 2.08356 2.90359 2.10310 1.90990 1.90049 1.99146 2.00463 2.00826 1.99733 2.02642 2.00286 1.96636 1.95522 1.89214 1.92011 1.85000 1.87441 1.93315 1.89379 1.97844 1.98707 1.82426 1.84677 2.13057 1.93394 2.21541 2.12888 1.96441 2.18825 -0.00664 -3.06703 -0.09364 3.10652 -1.01597 1.16014 -3.05776 2.89441 -1.21265 0.85263 -2.21109 -0.01800 2.02801 1.67580 -2.41429 -0.36829 -2.90665 1.23679 -0.76996 1.18131 -0.95844 -2.96519 -0.84001 -2.97976 1.29667 1.43791 -1.61759 -2.64374 0.58394 -0.63786 2.58982 -3.00548 0.19705 -0.84429 2.35824 1.14914 -1.93152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000027 0.008381 0.001409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.416497e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 17 10 18 9 10 7 13 14 8 15 16 8 9 11 10 12 1.4027 0.9961 1.402 0.9947 1.2518 1.2475 1.4689 1.0244 1.0221 1.4611 1.0234 1.0193 1.5613 1.5384 1.1026 1.5365 1.113 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 10 7 7 13 8 8 15 5 5 5 8 8 9 6 6 6 7 7 10 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 17 18 13 14 14 15 16 16 8 9 11 9 11 11 7 10 12 10 12 12 3 7 7 4 8 8 109.4412 108.8866 114.122 114.8926 115.1046 114.4323 116.0979 114.75 112.6708 112.0211 108.4072 110.0022 106.0183 107.3906 110.7436 108.4964 113.3688 113.8566 104.5446 105.801 122.078 110.8056 126.9273 121.975 112.5478 125.3826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 18 18 13 13 13 14 14 14 15 15 15 16 16 16 5 5 5 9 9 9 11 11 11 5 5 8 8 11 11 6 6 7 7 12 1 1 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 3 7 4 8 8 9 11 8 9 11 7 10 12 7 10 12 6 10 12 6 10 12 6 10 12 1 3 1 3 1 3 2 4 2 4 2 -0.3789 -175.703 -5.348 178.0094 -58.1597 66.508 -175.1723 165.7644 -69.5679 48.7518 -126.9536 -1.3102 115.9049 95.7743 -138.5822 -21.3671 -166.5692 70.8548 -44.1269 67.6645 -54.9115 -169.8933 -48.1478 -170.7238 74.2944 82.4708 -92.5723 -151.3946 33.5622 -36.4506 148.5063 -172.1536 11.3398 -48.3528 135.1406 65.8851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.05379999999997 AuxInfo=1/0/N:7,8,9,10,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:3.3,4.3,8.1,10.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s5;s6s7;s1s3s7;s2s4s8;s7;s8;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.157317 0.000000 2.272164 4.113565 0.000000 4.097329 2.266536 3.224060 0.000000 3.516640 3.165335 2.795119 3.903483 0.000000 3.152023 3.529249 3.916249 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1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13231 0.85940 0.95387 0.86630 1.12116 1.16183 1.19062 0.33353 0.37515 0.39228 1.13230 0.85941 0.95280 0.86789 1.11544 1.16561 1.19419 0.32916 0.38237 0.39347 1.13249 0.85919 0.97531 0.83593 1.17416 1.13126 1.09257 0.41555 0.36747 0.23092 1.13251 0.85915 0.97913 0.83690 1.17741 1.12227 1.08906 0.40528 0.35447 0.22260 1.15937 0.83098 0.84373 0.78865 1.03112 0.90004 1.13744 0.24601 0.16535 0.40669 1.15941 0.83093 0.84445 0.82385 1.00686 0.90991 1.14154 0.21438 0.17405 0.43330 1.17430 0.81403 0.73607 0.58877 0.88684 0.81995 0.91491 0.13483 0.05678 0.15050 1.17430 0.81406 0.73442 0.59285 0.88604 0.81897 0.91633 0.10702 -0.03059 0.16821 1.17460 0.81389 0.81242 0.21092 0.79937 0.76349 0.89763 0.12989 0.12384 0.10381 1.17458 0.81390 0.80968 0.22449 0.79825 0.76856 0.89957 0.13679 0.14099 0.11414 0.51575 0.21111 0.51543 0.21932 0.50432 0.20678 0.50972 0.22344 0.51015 0.21934 0.50908 0.22279 0.47859 0.14491 0.47745 0.14161 0.1342 0.0834 -2.3432 2.3485 -45.5111 -57.6300 -61.9460 0.7461 -1.0355 -7.0881 9.5180 -2.6010 -6.9169 0.7461 -1.0355 -7.0881 -0.6661 -1.7536 -4.3190 0.2829 0.6846 20.2005 1.6324 14.0497 2.5354 23.7229 -674.8871 -417.0958 -356.2711 46.6646 -1.5344 -22.2510 -29.3884 -3.2733 -17.0439 -178.3793 -184.9522 -131.0038 2.3352 -2.6859 15.4189 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.05379999999997 AuxInfo=1/0/N:7,8,9,10,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:3.3,4.3,8.1,10.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s5;s6s7;s1s3s7;s2s4s8;s7;s8;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.655235 0.000000 2.323642 3.121891 0.000000 5.188491 2.318225 3.278584 0.000000 3.130522 2.844055 3.324204 4.410468 0.000000 4.035296 3.686508 3.361907 2.757167 3.781818 0.000000 2.422225 2.928807 2.499506 3.672318 1.468862 2.487615 0.000000 3.722602 2.445045 2.947016 2.477252 2.522489 1.461083 1.561270 0.000000 1.402679 3.346709 1.251753 3.808562 2.493755 3.039971 1.538411 2.539178 0.000000 4.399678 1.401972 2.788537 1.247516 3.180957 2.433077 2.595903 1.536468 3.011173 0.000000 2.491124 3.975118 3.281512 4.480510 2.096665 2.595482 1.102569 2.145518 2.143900 3.495986 0.000000 4.519396 2.709430 3.969578 3.084124 2.587415 2.159507 2.132844 1.112968 3.452453 2.128547 2.503336 0.000000 3.655073 2.157053 3.286203 4.118770 1.024442 4.170915 2.106413 2.779397 2.813920 2.911249 2.986016 2.862279 0.000000 3.017633 3.776654 3.808827 5.373989 1.022122 4.553861 2.113336 3.432021 2.846149 4.162899 2.392734 3.499501 1.727058 0.000000 4.568612 3.816113 3.443267 2.259088 4.521353 1.023405 3.252134 2.102158 3.482878 2.429445 3.525754 2.855396 4.741765 5.344652 0.000000 4.636767 4.469515 4.311116 3.588729 4.259099 1.019329 3.049992 2.117574 3.824157 3.272134 2.831085 2.380509 4.778084 4.963332 1.720428 0.000000 0.996136 5.149133 2.402078 5.565415 3.961233 4.684860 3.293335 4.465183 1.972289 4.920156 3.459170 5.352082 4.330257 3.835028 5.057510 5.360118 0.000000 5.341413 0.994744 3.524404 2.389275 3.765955 4.389225 3.850017 3.304475 4.028017 1.964153 4.915274 3.605968 2.974750 4.643542 4.319552 5.217905 5.700867 0.000000 1.8088766 1.0204443 0.9710578 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2815 LenP2D= 10267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.27D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -566.634115555229 -566.723953630084 -0.089838074855 -566.784012630506 -0.060059000423 -566.233495907627 0.550516722879 -566.893842744760 -0.660346837132 -566.929281342294 -0.035438597534 -566.939317631719 -0.010036289425 -566.939470644268 -0.000153012549 -566.939476573921 -0.000005929654 -566.939483940259 -0.000007366338 -566.939545583372 -0.000061643113 -566.939545612026 -0.000000028653 -566.939545700644 -0.000000088619 -566.939545774169 -0.000000073525 -566.939545784086 -0.000000009916 -566.939545784315 -0.000000000229 -566.939545784336 -0.000000000021 -566.939545784342 -0.000000000006 -566.939545784 18 5.651798421652e+02 -2.491008425553e+03 7.791469631286e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24056484. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.28074050e-02 3.28203253e-02 -9.21887574e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 0.015725581 0.016519955 -0.015796531 -0.013225463 -0.022028659 -0.020892760 -0.002374912 -0.023994814 0.035571670 0.000318245 0.017831551 0.032199526 -0.005397678 -0.007067441 -0.008424640 0.006680254 0.009324721 -0.001569900 -0.001073580 -0.017021781 0.001929552 -0.008000352 0.011734020 -0.007216552 -0.009082417 0.024054186 -0.020818602 0.015266520 0.000608514 -0.011942960 0.000139897 0.007108338 -0.003215762 -0.000865476 -0.019446282 -0.004475040 -0.009070218 -0.003747282 0.005886329 0.007011122 -0.006290322 -0.006163970 -0.008218910 0.007103189 0.006864422 0.011957113 0.003321907 -0.003849709 0.005866798 0.003283939 0.010956249 -0.005656526 -0.001293739 0.010958678 0.035571670 0.012723231 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -566.966200172173 -566.966220519239 -0.000020347066 -566.966220305971 0.000000213269 -566.966220752878 -0.000000446908 -566.966220760632 -0.000000007754 -566.966220781372 -0.000000020740 -566.966220781461 -0.000000000089 -566.966220781481 -0.000000000020 -566.966220781488 -0.000000000007 -566.966220781 9 5.645221171400e+02 -2.481252833452e+03 7.748443522862e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24056014. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819083 -18.812734 -18.773799 -18.768913 -13.985193 -13.979479 -10.045564 -10.034447 -9.960559 -9.954782 -1.025080 -1.016822 -0.945452 -0.937859 -0.832121 -0.802728 -0.680227 -0.637117 -0.570397 -0.531067 -0.492661 -0.469681 -0.452860 -0.430455 -0.418600 -0.413787 -0.400274 -0.393880 -0.381783 -0.360894 -0.347974 -0.338581 -0.324647 -0.284615 -0.276045 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1.702934 1.794440 1.785651 1.927724 1.984688 2.007513 2.370528 2.439546 2.376316 2.379869 1.765577 1.777288 2.296869 2.365049 1.574237 1.574433 1.436183 1.363608 2.030018 1.761087 1.533970 2.005761 1.853333 1.836223 1.548440 2.030061 2.117156 1.428935 1.565962 1.974701 2.062184 1.654844 1.797610 1.879602 2.289217 1.657818 2.190793 1.791264 1.734877 1.956657 2.768539 2.258305 2.963655 2.505580 2.317950 2.318058 2.328645 2.594195 2.157738 2.567002 2.380646 2.248539 2.659448 2.326131 2.677874 2.608301 2.741110 3.036219 2.714871 2.999108 2.854284 2.774974 3.043789 2.983958 2.897155 2.982083 2.977366 2.805717 2.631761 2.918353 2.940602 2.969086 3.087977 3.443704 3.482848 4.776293 4.958737 5.156848 5.176344 57.409344 57.400010 57.401341 57.379156 80.073451 80.072037 105.855153 105.851613 105.842527 105.841161 5.645221171400D+02 PT1224S 2017-07-27T12:03:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C H H H H H H H H -0.386459 -0.392633 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-0.09655 -0.04097 -0.25922 0.00984 0.36854 -0.49626 -0.47582 -0.58584 0.34438 -1.71308 -0.58589 0.72170 -0.14601 0.01731 -0.34934 0.24456 -0.16696 -0.26986 0.10756 -0.20452 -0.20089 -0.53361 0.25555 -0.29774 -0.15731 -0.18929 0.20251 0.34711 0.27977 -0.01565 0.01810 -0.06215 0.04329 -0.00644 -0.00003 0.00178 0.00656 0.00116 -0.01074 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13238 0.85936 0.95435 0.89181 1.02983 1.26037 1.15179 0.25801 0.51139 0.37268 1.13234 0.85940 0.95022 0.89121 1.21732 1.09204 1.14301 0.45424 0.32877 0.37114 1.13254 0.85915 0.97720 0.85236 1.24941 1.02541 1.10085 0.41674 0.37048 0.25264 1.13254 0.85914 0.97774 0.85133 1.07507 1.17350 1.12730 0.33724 0.34417 0.35353 1.15925 0.83122 0.82842 0.77218 1.03008 0.89406 1.16766 0.25848 0.16337 0.47670 1.15918 0.83132 0.81816 0.77333 1.22732 0.89760 0.98578 0.57314 0.17305 0.20283 1.17439 0.81405 0.73699 0.57924 0.89054 0.80661 0.89235 0.11875 0.00059 0.15594 1.17434 0.81411 0.73174 0.59693 0.87123 0.82527 0.90551 0.09001 -0.00423 0.16855 1.17475 0.81389 0.81650 0.25002 0.78998 0.70237 0.90990 0.05377 0.18867 0.09634 1.17471 0.81390 0.81235 0.24458 0.79798 0.78087 0.82937 0.14729 0.08201 0.13536 0.51292 0.22194 0.50652 0.21328 0.48909 0.19319 0.50023 0.21522 0.48837 0.19149 0.50110 0.21858 0.47292 0.15241 0.46964 0.14239 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C H H H H H H H H -0.421973 -0.439703 -0.236797 -0.231565 -0.581418 -0.641718 -0.169451 -0.173463 0.203804 0.181583 0.265136 0.280198 0.317719 0.284554 0.320143 0.280316 0.374666 0.387969 0.00000 3.51418887e-01 -6.59607114e-01 -4.39358731e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8932 -1.6766 -1.1167 2.2036 -54.1039 -55.6126 -56.8366 1.5815 3.3348 -7.7279 1.4138 -0.0949 -1.3189 1.5815 3.3348 -7.7279 30.4187 -12.6203 5.6631 4.2156 -19.3103 23.0560 3.1348 0.9719 3.1624 16.0490 -808.0736 -384.7477 -351.6475 100.5765 64.8840 23.5883 -21.5840 3.2205 -41.4591 -211.2200 -164.2802 -123.9404 -14.4060 -3.0520 22.9328 0 -566.9662208 6.889E-9 5.55E-5 1.0511396,-0.0705479,-0.9805917,1.1757961,2.4793774,-5.7455229 C01 [X(C4H8N2O4)] 0.3514189 -0.6596071 -0.4393587 @ -0.000082180 0.000004966 0.000007289 -0.000038635 0.000091808 -0.000044400 -0.000043584 0.000039760 0.000104502 -0.000043471 0.000076089 -0.000007351 -0.000046588 0.000042993 -0.000007467 -0.000039589 -0.000036823 -0.000016849 0.000094026 -0.000047590 0.000070058 -0.000091821 0.000115298 -0.000062852 0.000127688 -0.000083902 -0.000122740 0.000070280 -0.000149157 0.000025565 -0.000011610 0.000008757 -0.000008293 0.000058299 -0.000032704 -0.000012089 -0.000003726 -0.000021990 0.000033093 0.000023489 -0.000017472 0.000021517 0.000033397 0.000005903 0.000005980 0.000012017 -0.000008700 -0.000009302 -0.000019589 0.000004149 0.000021526 0.000001599 0.000008616 0.000001811 140.05379999999997 AuxInfo=1/0/N:7,8,9,10,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:3.3,4.3,8.1,10.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s5;s6s7;s1s3s7;s2s4s8;s7;s8;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000101910 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H8N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.05379999999997 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:3.3,4.3,8.1,10.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s5;s6s7;s1s3s7;s2s4s8;s7;s8;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20393.inp" -scrdir="/scratch/" chk=000101910-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 000101910 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 2 2 0 0 0 0 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 (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| 0.000251 0.000070 0.016510 0.004198 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.397565e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 574.9201190348 116 272 116 39 39 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.05379999999997 AuxInfo=1/0/N:7,8,9,10,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:3.3,4.3,8.1,10.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s5;s6s7;s1s3s7;s2s4s8;s7;s8;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.655236 0.000000 2.323643 3.121892 0.000000 5.188491 2.318224 3.278584 0.000000 3.130523 2.844056 3.324204 4.410468 0.000000 4.035297 3.686508 3.361908 2.757167 3.781819 0.000000 2.422225 2.928808 2.499506 3.672317 1.468863 2.487615 0.000000 3.722602 2.445046 2.947016 2.477252 2.522489 1.461083 1.561270 0.000000 1.402679 3.346710 1.251752 3.808561 2.493756 3.039971 1.538410 2.539177 0.000000 4.399678 1.401973 2.788537 1.247516 3.180957 2.433077 2.595903 1.536468 3.011172 0.000000 2.491124 3.975119 3.281512 4.480510 2.096665 2.595483 1.102569 2.145518 2.143899 3.495986 0.000000 4.519396 2.709430 3.969578 3.084124 2.587416 2.159507 2.132844 1.112969 3.452453 2.128546 2.503337 0.000000 3.655073 2.157054 3.286204 4.118770 1.024441 4.170915 2.106413 2.779398 2.813920 2.911249 2.986015 2.862279 0.000000 3.017634 3.776654 3.808827 5.373988 1.022122 4.553861 2.113337 3.432021 2.846150 4.162899 2.392735 3.499501 1.727057 0.000000 4.568612 3.816113 3.443268 2.259088 4.521354 1.023405 3.252133 2.102158 3.482878 2.429445 3.525754 2.855396 4.741765 5.344652 0.000000 4.636768 4.469515 4.311116 3.588730 4.259099 1.019329 3.049991 2.117574 3.824157 3.272134 2.831085 2.380509 4.778084 4.963332 1.720428 0.000000 0.996136 5.149133 2.402078 5.565415 3.961234 4.684861 3.293335 4.465183 1.972289 4.920156 3.459170 5.352082 4.330256 3.835028 5.057510 5.360119 0.000000 5.341414 0.994744 3.524405 2.389274 3.765955 4.389225 3.850017 3.304475 4.028017 1.964154 4.915274 3.605968 2.974751 4.643542 4.319552 5.217905 5.700867 0.000000 C4H8N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.05379999999997 AuxInfo=1/0/N:7,8,9,10,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:3.3,4.3,8.1,10.1/rA:18OOO1O1NNCCC3C3HHHHHHHH/rB:;;;;;s5;s6s7;s1s3s7;s2s4s8;s7;s8;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 1.8088763 1.0204442 0.9710577 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= 2926 NPrTT= 15112 LenC2= 2815 LenP2D= 10267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.27D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -566.668575703535 -566.753884875984 -0.085309172448 -566.813036890430 -0.059152014446 -566.218291655386 0.594745235044 -566.916838224596 -0.698546569210 -566.956228329794 -0.039390105199 -566.965868193481 -0.009639863687 -566.966086012834 -0.000217819352 -566.966094915514 -0.000008902681 -566.966180510073 -0.000085594559 -566.966178838257 0.000001671816 -566.966180786638 -0.000001948381 -566.966180804520 -0.000000017882 -566.966180815348 -0.000000010828 -566.966180815991 -0.000000000643 -566.966180816066 -0.000000000074 -566.966180816078 -0.000000000012 -566.966180816 17 5.645223278428e+02 -2.481253067170e+03 7.748444394765e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24056206. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24050197. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.27D-15 1.75D-09 XBig12= 9.22D+01 3.88D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.27D-15 1.75D-09 XBig12= 4.91D+01 1.77D+00. 54 vectors produced by pass 2 Test12= 5.27D-15 1.75D-09 XBig12= 1.27D-01 4.91D-02. 54 vectors produced by pass 3 Test12= 5.27D-15 1.75D-09 XBig12= 1.04D-04 1.02D-03. 39 vectors produced by pass 4 Test12= 5.27D-15 1.75D-09 XBig12= 1.24D-08 9.83D-06. 3 vectors produced by pass 5 Test12= 5.27D-15 1.75D-09 XBig12= 6.84D-13 8.15D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 258 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.774 1.467 68.664 6.578 2.753 65.905 125.515 9.721 120.879 29.011 14.561 120.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT450.400S 2017-07-27T12:05:40.000+02:00 -18.81909 -18.81274 -18.77380 -18.76891 -13.98519 -13.97944 -10.04556 -10.03445 -9.96055 -9.95478 -1.02508 -1.01682 -0.94545 -0.93786 -0.83212 -0.80272 -0.68022 -0.63712 -0.57040 -0.53107 -0.49266 -0.46968 -0.45285 -0.43045 -0.41860 -0.41379 -0.40028 -0.39388 -0.38178 -0.36090 -0.34797 -0.33858 -0.32465 -0.28462 -0.27605 -0.24634 -0.24262 -0.19436 -0.18433 -0.05904 -0.04993 0.02914 0.03867 0.06473 0.08774 0.11543 0.12594 0.13045 0.13888 0.15226 0.17060 0.17900 0.19467 0.20192 0.23040 0.23914 0.24697 0.28689 0.30394 0.32851 0.35659 0.36999 0.38174 0.38996 0.41712 0.42619 0.44994 0.46098 0.47512 0.49372 0.50174 0.51465 0.51781 0.57357 0.60029 0.60223 0.61730 0.63956 0.67156 0.69763 0.70944 0.74524 0.75211 0.77686 0.82051 0.82938 0.86086 0.87087 0.89334 0.93148 0.95346 0.96342 0.99683 1.01158 1.02609 1.05525 1.07999 1.15663 1.19502 1.29146 1.37413 1.44758 1.58989 1.66192 1.69939 1.72475 22.34287 22.43911 22.57173 22.63101 31.46010 31.50068 41.44312 41.47038 41.52817 41.53954 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N N C C C C H H H H H H H H -0.421923 -0.439755 -0.236777 -0.231606 -0.581469 -0.641884 -0.169197 -0.173279 0.203609 0.181670 0.265102 0.280183 0.317719 0.284553 0.320118 0.280295 0.374677 0.387964 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O N N C C C C -0.047246 -0.051791 -0.236777 -0.231606 0.020804 -0.041471 0.095904 0.106905 0.203609 0.181670 0.00000 4.89049088e-01 5.44497293e-01 4.64767898e-01 7.57735979e+01 1.46677818e+00 6.86640443e+01 6.57844043e+00 2.75252915e+00 6.59048777e+01 -12.3678 -4.4325 0.0003 0.0007 0.0008 12.7867 45.4850 87.4898 93.9879 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 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 45.2472 87.4483 93.9787 129.0063 170.2690 220.4043 248.7255 271.0464 312.2345 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