Gaussian 09 GINC-KIMIK2076 CBGUSER 000210410 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 104.0663 0 1 AuxInfo=1/0/N:8,6,7,4,5,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:20O1NNCC3CCCHHHHHHHHHHHH/rB:;;s3;s1s2s3;s2;s2;s4;s4;s4;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3060.inp" -scrdir="/scratch/" chk=000210410.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 000210410 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 2 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 4 6 6 6 7 7 7 8 8 8 5 5 6 7 4 5 11 8 9 10 12 13 14 15 16 17 18 19 20 1.2273 1.4127 1.4795 1.4743 1.4913 1.4029 1.0127 1.5202 1.1164 1.1164 1.1103 1.1015 1.1015 1.1041 1.1033 1.1041 1.1011 1.1011 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 5 3 3 3 8 8 9 1 1 2 2 2 2 12 12 13 2 2 2 15 15 16 4 4 4 18 18 19 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 7 5 11 11 8 9 10 9 10 10 2 3 3 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 118.3714 124.492 117.1366 124.8419 114.3598 120.7983 115.1444 107.3462 107.343 109.6096 109.6096 107.4984 119.4681 123.981 116.5509 109.9684 110.7932 110.7958 107.8602 107.8477 109.4825 111.2061 110.7606 111.2004 107.0845 109.299 107.1195 111.836 111.8372 111.2973 104.7981 108.3936 108.3934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 5 5 5 11 11 11 4 4 11 11 3 3 3 9 9 9 10 10 10 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 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 1 3 1 3 12 13 14 12 13 14 15 16 17 15 16 17 8 9 10 8 9 10 1 2 1 2 18 19 20 18 19 20 18 19 20 -0.123 179.871 179.9129 -0.0931 -0.0537 -119.1985 119.0773 179.9131 60.7683 -60.9559 -60.5163 -179.4687 61.5388 119.5192 0.5667 -118.4258 -0.0119 122.3331 -122.3546 -179.9515 -57.6065 57.7058 -0.0011 -179.9948 179.9348 -0.0589 -58.5969 58.5966 -179.9998 -179.7187 -62.5252 58.8783 62.5208 179.7143 -58.8822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 120 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2556 LenP2D= 9212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 5.14D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00464 0.00499 0.00639 0.00709 0.00897 0.00972 0.01522 0.01640 0.03656 0.03969 0.04850 0.05527 0.05887 0.06920 0.07126 0.07400 0.07568 0.09639 0.13257 0.14534 0.15590 0.16000 0.16000 0.16000 0.16000 0.16010 0.16031 0.16094 0.16288 0.20512 0.23669 0.24748 0.25383 0.28152 0.30016 0.31699 0.31932 0.32613 0.33220 0.33236 0.33300 0.33327 0.33431 0.33519 0.33563 0.34018 0.34373 0.34736 0.35561 0.41549 0.45513 0.50379 0.52053 0.74974 RFO step: Lambda=-1.19773684D-06. 1 2 3 0.00292627 0.00000755 0.00000000 0.00000456 0.00000110 0.00000110 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.40563 2.66884 2.77739 2.77256 2.80190 2.63885 1.92720 2.90870 2.09892 2.09891 2.08033 2.09385 2.09384 2.09885 2.08235 2.09909 2.07921 2.07910 2.09217 2.06356 2.15416 2.06546 2.24075 1.99002 2.05242 2.04362 1.88294 1.88268 1.89266 1.89243 1.86166 2.11765 2.17129 1.99423 1.87861 1.94212 1.94213 1.90161 1.90149 1.89712 1.96192 1.90261 1.96268 1.86740 1.89686 1.86763 1.95272 1.95281 1.87956 1.87138 1.90322 1.90344 -0.00573 3.14131 3.13662 0.00048 0.00052 -2.08186 2.08275 3.14139 1.05902 -1.05956 -1.06705 -3.13448 1.08052 2.07530 0.00787 -2.06032 -0.00358 2.13578 -2.14244 3.13903 -1.00479 1.00018 0.00003 3.13597 3.14056 -0.00667 -1.04968 1.05075 -3.14090 3.09916 -1.08360 1.00794 1.08414 -3.09861 -1.00708 -0.00014 -0.00007 0.00003 0.00004 -0.00008 0.00005 0.00002 -0.00006 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00005 0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00012 0.00003 0.00010 -0.00008 0.00007 0.00002 -0.00002 0.00001 0.00001 0.00011 0.00000 -0.00011 0.00003 0.00001 -0.00005 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00014 -0.00016 0.00016 -0.00015 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00005 0.00000 0.00000 -0.00003 0.00003 -0.00015 0.00017 -0.00018 0.00014 0.00003 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00012 -0.00023 -0.00002 -0.00005 0.00085 -0.00013 0.00010 -0.00027 -0.00031 -0.00031 0.00009 0.00007 0.00007 0.00003 -0.00003 0.00002 0.00016 0.00018 -0.00007 -0.00048 0.00012 0.00036 -0.00010 0.00002 0.00008 -0.00098 0.00018 0.00023 0.00029 0.00034 0.00000 -0.00023 0.00038 -0.00015 0.00008 0.00026 0.00023 -0.00022 -0.00026 -0.00011 0.00004 -0.00051 0.00009 0.00024 -0.00013 0.00029 0.00011 0.00009 0.00004 -0.00028 0.00005 -0.00001 0.00168 -0.00172 0.00187 -0.00153 -0.00003 0.00004 -0.00016 -0.00020 -0.00014 -0.00034 -0.00002 -0.00002 -0.00010 0.00016 0.00017 0.00008 0.00074 0.00058 0.00079 0.00105 0.00089 0.00110 -0.00129 0.00223 -0.00161 0.00191 -0.00004 -0.00026 -0.00019 0.00018 -0.00004 0.00003 -0.00015 -0.00038 -0.00030 0.00016 0.00035 0.00009 0.00017 -0.00174 0.00023 -0.00012 0.00030 0.00063 0.00061 -0.00021 -0.00012 -0.00015 -0.00004 0.00004 -0.00003 -0.00016 -0.00023 0.00010 0.00103 -0.00034 -0.00069 -0.00032 0.00007 0.00025 0.00128 -0.00002 -0.00053 -0.00052 -0.00068 0.00043 0.00114 -0.00075 -0.00038 -0.00003 -0.00046 -0.00063 0.00038 0.00038 0.00039 -0.00018 0.00089 -0.00010 -0.00041 0.00030 -0.00054 -0.00023 -0.00018 0.00004 0.00017 0.00004 0.00017 0.00151 -0.00231 0.00181 -0.00202 0.00057 0.00039 0.00064 0.00029 0.00011 0.00037 -0.00055 -0.00052 -0.00037 -0.00026 -0.00022 -0.00007 -0.00398 -0.00379 -0.00356 -0.00297 -0.00278 -0.00255 -0.00225 0.00172 -0.00329 0.00068 0.00059 0.00052 0.00065 0.00012 0.00005 0.00018 0.00025 0.00018 0.00031 0.00004 0.00012 0.00007 0.00013 -0.00089 0.00010 -0.00001 0.00003 0.00032 0.00030 -0.00012 -0.00005 -0.00007 -0.00001 0.00001 -0.00001 -0.00001 -0.00005 0.00003 0.00055 -0.00022 -0.00033 -0.00042 0.00009 0.00033 0.00030 0.00016 -0.00030 -0.00023 -0.00034 0.00044 0.00090 -0.00036 -0.00053 0.00005 -0.00019 -0.00040 0.00016 0.00012 0.00028 -0.00014 0.00038 -0.00002 -0.00016 0.00017 -0.00025 -0.00012 -0.00009 0.00009 -0.00011 0.00009 0.00016 0.00320 -0.00403 0.00368 -0.00355 0.00054 0.00042 0.00048 0.00008 -0.00003 0.00003 -0.00058 -0.00054 -0.00047 -0.00009 -0.00006 0.00001 -0.00324 -0.00321 -0.00277 -0.00193 -0.00189 -0.00145 -0.00354 0.00395 -0.00490 0.00259 0.00055 0.00026 0.00046 0.00031 0.00001 0.00022 0.00009 -0.00020 0.00000 2.40567 2.66896 2.77746 2.77268 2.80101 2.63895 1.92718 2.90873 2.09924 2.09921 2.08021 2.09379 2.09377 2.09885 2.08236 2.09908 2.07920 2.07906 2.09219 2.06411 2.15395 2.06513 2.24033 1.99011 2.05275 2.04393 1.88310 1.88239 1.89243 1.89209 1.86210 2.11855 2.17093 1.99370 1.87867 1.94192 1.94172 1.90177 1.90160 1.89740 1.96178 1.90300 1.96266 1.86724 1.89703 1.86738 1.95260 1.95272 1.87965 1.87127 1.90331 1.90360 -0.00253 3.13728 3.14030 -0.00307 0.00106 -2.08143 2.08323 3.14148 1.05899 -1.05954 -1.06762 -3.13502 1.08005 2.07521 0.00781 -2.06031 -0.00683 2.13257 -2.14521 3.13711 -1.00668 0.99873 -0.00351 3.13992 3.13566 -0.00409 -1.04913 1.05101 -3.14044 3.09946 -1.08358 1.00816 1.08423 -3.09881 -1.00707 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000061 0.008989 0.002928 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.706652e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 3 3 3 4 4 4 6 6 6 7 7 7 8 8 8 5 5 6 7 4 5 11 8 9 10 12 13 14 15 16 17 18 19 20 1.273 1.4123 1.4697 1.4672 1.4827 1.3964 1.0198 1.5392 1.1107 1.1107 1.1009 1.108 1.108 1.1107 1.1019 1.1108 1.1003 1.1002 1.1071 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-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 5 5 6 4 4 5 3 3 3 8 8 9 1 1 2 2 2 2 12 12 13 2 2 2 15 15 16 4 4 4 18 18 19 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 7 5 11 11 8 9 10 9 10 10 2 3 3 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 118.2334 123.4245 118.3421 128.3853 114.0196 117.5951 117.091 107.8847 107.8698 108.4413 108.4285 106.6651 121.3325 124.406 114.2607 107.6367 111.2752 111.2756 108.9542 108.9472 108.6973 112.4095 109.0118 112.4532 106.9942 108.6822 107.0071 111.8829 111.8877 107.6911 107.2224 109.0465 109.059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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|-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 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 5 5 5 11 11 11 4 4 11 11 3 3 3 9 9 9 10 10 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 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 1 3 1 3 12 13 14 12 13 14 15 16 17 15 16 17 8 9 10 8 9 10 1 2 1 2 18 19 20 18 19 20 18 19 -0.3284 179.984 179.7149 0.0274 0.0296 -119.2817 119.3325 179.9885 60.6772 -60.7086 -61.1372 -179.5925 61.9092 118.9062 0.4509 -118.0474 -0.2054 122.3712 -122.7529 179.8533 -57.5701 57.3058 0.0016 179.6781 179.9411 -0.3824 -60.1422 60.2037 -179.9601 177.5685 -62.0855 57.7506 62.1167 -177.5373 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0663 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-0.22112 0.50368 -0.19235 -0.65974 -0.98200 -0.00323 -0.31388 0.74434 -1.32163 -0.58693 0.00048 -0.53138 -0.28439 -0.00015 0.21185 -0.71153 -0.00433 0.73447 -0.82483 -0.29459 0.64364 -0.12617 0.25855 -0.79605 -0.21416 0.00140 -0.63886 0.00596 -0.06584 -0.00040 0.58037 -0.02555 2.23704 -1.20502 -1.52749 -1.10662 0.15332 -1.17958 -0.09736 -0.06447 -0.07086 -0.00163 -0.00443 -0.09293 -0.03912 -0.06396 0.00697 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 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 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 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 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 1.13239 0.85932 0.96320 0.83886 1.28214 1.05933 1.09031 0.42177 0.24079 0.41061 1.15914 0.83123 0.81227 0.68250 0.92977 0.92084 1.23395 0.08275 0.05527 0.46670 1.15910 0.83131 0.81542 0.70596 0.94039 0.96015 1.21950 0.12781 0.13307 0.52409 1.17436 0.81434 0.73491 0.60571 0.74605 0.92633 0.94083 0.06517 0.13879 0.17964 1.17445 0.81455 0.79103 0.10764 0.85424 0.86984 0.79098 0.04007 0.06234 0.16201 1.17426 0.81442 0.73180 0.69801 0.87729 0.86406 0.94150 0.16379 0.16744 0.20196 1.17425 0.81444 0.73210 0.70354 0.93011 0.81268 0.94706 0.22639 0.10575 0.21342 1.17420 0.81437 0.72818 0.66885 0.91490 0.86732 0.94328 0.17766 0.10336 0.25581 0.51371 0.28215 0.51371 0.28214 0.50445 0.19054 0.49943 0.21562 0.51502 0.26520 0.51500 0.26516 0.51339 0.25673 0.51075 0.24871 0.51338 0.25633 0.50768 0.24786 0.50767 0.24783 0.51555 0.28653 -1.4244 -3.7621 0.0006 4.0227 -42.4028 -49.2348 -50.7849 -1.1858 0.0012 -0.0009 5.0714 -1.7606 -3.3107 -1.1858 0.0012 -0.0009 -7.1864 -7.5227 -0.3309 -3.6039 -0.1962 -0.1210 0.7685 1.8319 -0.1142 -0.0193 -1133.6747 -371.3387 -75.6741 -5.7365 0.0846 -13.1192 -0.1335 -0.0826 -0.1746 -252.2065 -210.5362 -73.2612 -0.0179 -0.0161 -2.9186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0663 AuxInfo=1/0/N:8,6,7,4,5,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:20O1NNCC3CCCHHHHHHHHHHHH/rB:;;s3;s1s2s3;s2;s2;s4;s4;s4;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.341984 0.000000 2.362088 2.359069 0.000000 3.038474 3.794241 1.482703 0.000000 1.273006 1.412290 1.396417 2.592236 0.000000 2.777308 1.469731 3.712686 5.054857 2.473569 0.000000 3.695019 1.467174 2.794659 4.251955 2.535728 2.521924 0.000000 2.834641 4.463667 2.578030 1.539215 3.063209 5.430597 5.299241 0.000000 3.798346 4.362229 2.107975 1.110700 3.285621 5.664765 4.635384 2.164358 0.000000 3.801823 4.360064 2.107777 1.110694 3.287412 5.664129 4.629075 2.164187 1.781814 0.000000 3.242998 2.479009 1.019829 2.114110 2.075905 3.945318 2.325522 3.471635 2.437569 2.435763 0.000000 2.237747 2.086250 3.865690 5.007856 2.479069 1.100864 3.424401 5.063002 5.684222 5.686320 4.354097 0.000000 3.538101 2.137661 4.359957 5.718234 3.212779 1.108015 2.832623 6.138629 6.166266 6.419769 4.490473 1.797775 0.000000 3.535456 2.137663 4.360317 5.716637 3.213090 1.108012 2.832852 6.133482 6.420424 6.164061 4.493166 1.797693 1.800696 0.000000 4.090614 2.151421 2.823714 4.154288 2.897630 3.272769 1.110664 5.321983 4.627168 4.259157 2.191792 4.097662 3.790423 3.336402 0.000000 4.444283 2.102424 3.874942 5.343370 3.422276 2.536413 1.101930 6.331175 5.721830 5.712814 3.421798 3.605897 2.586871 2.581563 1.778549 0.000000 4.097137 2.152052 2.834811 4.168959 2.903303 3.267972 1.110789 5.338296 4.280350 4.634952 2.200592 4.094640 3.327126 3.786046 1.804935 1.778799 0.000000 2.591735 4.417848 2.886364 2.200496 3.050927 5.221952 5.389739 1.100268 3.097617 2.537396 3.824089 4.752080 6.063366 5.788015 5.341910 6.358997 5.648522 0.000000 2.587152 4.420516 2.886848 2.200515 3.049507 5.223216 5.395633 1.100214 2.537432 3.097474 3.825562 4.750144 5.796491 6.059319 5.638459 6.367589 5.363576 1.771409 0.000000 3.929719 5.530103 3.485207 2.151887 4.144120 6.534913 6.268826 1.107127 2.448719 2.448187 4.257069 6.163591 7.231545 7.226220 6.213834 7.328644 6.231279 1.797599 1.797695 0.000000 3.9575511 1.2254115 0.9586107 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2628 NPrTT= 13084 LenC2= 2552 LenP2D= 9188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 5.14D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -381.726312021304 -381.639093186779 0.087218834525 -381.879491474187 -0.240398287408 -381.929174009788 -0.049682535601 -381.952487727478 -0.023313717690 -381.958729935161 -0.006242207682 -381.959050984479 -0.000321049318 -381.959055729008 -0.000004744529 -381.959056350833 -0.000000621825 -381.959110604080 -0.000054253247 -381.959110534352 0.000000069728 -381.959110705662 -0.000000171309 -381.959110722740 -0.000000017078 -381.959110724667 -0.000000001927 -381.959110724757 -0.000000000090 -381.959110724768 -0.000000000011 -381.959110725 16 3.802589920155e+02 -1.692315909214e+03 5.296195851277e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15911696. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.60391538e-01 -1.48013559e+00 2.41494539e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.017925047 0.058497959 0.000033708 -0.008788423 -0.003603045 -0.000106422 0.002646476 0.007475494 -0.000007603 -0.004611226 -0.012374225 -0.000025337 -0.022567069 -0.049086278 -0.000003465 0.008391043 0.003365449 0.000010077 0.004873594 0.004440299 0.000058614 -0.001701465 0.014511045 -0.000002963 0.000496360 0.001550158 -0.003673991 0.000505431 0.001552962 0.003680780 -0.005505085 -0.004349765 0.000015267 0.000419580 -0.007800038 -0.000019343 -0.003259174 -0.000875539 0.002603320 -0.003259545 -0.000863020 -0.002605330 0.000710228 -0.003480129 -0.002245865 0.001286295 0.002649027 0.000006892 0.000623931 -0.003562949 0.002278957 0.001627746 -0.001411678 -0.000811346 0.001625953 -0.001412452 0.000813411 0.008560303 -0.005223275 0.000000638 0.058497959 0.011301129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -381.965591277890 -381.965614443561 -0.000023165671 -381.965614192647 0.000000250914 -381.965614568718 -0.000000376071 -381.965614600697 -0.000000031979 -381.965614608230 -0.000000007533 -381.965614608840 -0.000000000610 -381.965614608854 -0.000000000015 -381.965614608862 -0.000000000008 -381.965614609 9 3.800857338972e+02 -1.686766349134e+03 5.269013526637e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15911658. IVT= 52286 IEndB= 52286 NGot= 402653184 MDV= 387692369 LenX= 387692369 LenY= 387681112 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= 5460 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 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 -18.701688 -14.014639 -14.009114 -10.005174 -9.936702 -9.932091 -9.911522 -9.871903 -0.933516 -0.842671 -0.819249 -0.678617 -0.655112 -0.615992 -0.558702 -0.497404 -0.481553 -0.431067 -0.419947 -0.401234 -0.401009 -0.360442 -0.359902 -0.342836 -0.330900 -0.328084 -0.315530 -0.309939 -0.299556 -0.193015 -0.187728 -0.182811 0.027744 0.052198 0.080607 0.095023 0.104624 0.112501 0.124110 0.131790 0.145190 0.152285 0.167675 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-0.35155 -0.91250 -0.17870 -0.00752 -0.68068 0.00566 0.23112 -0.01829 2.08642 -0.01443 0.57136 -1.12043 -1.45233 -0.60827 0.00705 -0.62358 0.09689 -0.04974 -0.08023 0.00329 0.00200 -0.10721 -0.03713 -0.04975 0.01341 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 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 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 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 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 1.13248 0.85925 0.96680 0.86009 1.27264 1.02638 1.09327 0.43937 0.25449 0.42439 1.15912 0.83125 0.81279 0.67320 0.93512 0.92510 1.23118 0.08772 0.04744 0.46080 1.15910 0.83130 0.81604 0.70465 0.94631 0.96074 1.21451 0.12246 0.13065 0.51923 1.17435 0.81435 0.73433 0.60739 0.74907 0.92390 0.94358 0.06625 0.14865 0.16973 1.17451 0.81457 0.79090 0.11858 0.84427 0.86139 0.78286 0.05660 0.05389 0.17010 1.17425 0.81442 0.73202 0.69833 0.87308 0.87471 0.93856 0.15369 0.16776 0.20372 1.17425 0.81444 0.73120 0.70876 0.93827 0.80760 0.94358 0.23726 0.09762 0.21270 1.17424 0.81440 0.72799 0.67346 0.89711 0.86957 0.94362 0.16738 0.10815 0.25905 0.51575 0.27714 0.51574 0.27730 0.50280 0.18726 0.50229 0.20969 0.51250 0.27017 0.51248 0.27013 0.51072 0.25899 0.51150 0.24493 0.51070 0.25893 0.50869 0.24895 0.50866 0.24842 0.51064 0.29729 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C H H H H H H H H H H H H -0.329165 -0.163714 -0.404983 -0.331607 0.332320 -0.630539 -0.665692 -0.634962 0.207112 0.206957 0.309934 0.288023 0.217334 0.217396 0.230292 0.243573 0.230374 0.242353 0.242926 0.192065 0.00000 -5.33709724e-01 -1.66325209e+00 -4.15836863e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3566 -4.2276 -0.0106 4.4399 -41.7496 -50.4647 -50.8341 -1.0759 0.0040 -0.0235 5.9332 -2.7819 -3.1513 -1.0759 0.0040 -0.0235 -4.0894 -13.6942 -0.5707 -3.1095 -2.0105 -0.2073 1.7677 0.2313 -0.2108 -0.0247 -1147.9252 -382.1998 -75.8589 -8.5160 0.1449 -11.1793 -0.3593 -0.0438 -0.3147 -256.5194 -213.2342 -73.7385 -0.0356 -0.0298 -2.1557 0 -381.9656146 5.014E-9 1.229E-4 4.4111815,-2.068256,-2.3429256,-0.7998722,0.0029944,-0.0174375 C01 [X(C5H12N2O1)] -0.5337097 -1.6632521 -0.0041584 @ 0.000004465 -0.000143824 0.000312805 0.000114524 -0.000058556 0.000152708 -0.000014034 -0.000079269 0.000115091 -0.000067846 0.000005620 0.000086165 -0.000030366 0.000329749 -0.000746316 -0.000044692 0.000018783 0.000055167 -0.000007792 -0.000058271 0.000037700 0.000041894 -0.000131468 -0.000006713 0.000048779 0.000032964 0.000040134 -0.000003378 0.000014042 -0.000036716 0.000024550 -0.000033765 0.000023936 -0.000021328 0.000000773 -0.000011765 0.000012361 0.000006955 0.000008751 0.000039090 -0.000009640 -0.000011531 0.000003482 0.000012696 -0.000021043 0.000004646 0.000001646 0.000006392 -0.000008152 -0.000006805 0.000002105 -0.000035867 0.000050635 -0.000017360 -0.000035396 0.000046935 0.000013622 -0.000024938 0.000000800 -0.000003131 104.0663 AuxInfo=1/0/N:8,6,7,4,5,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:20O1NNCC3CCCHHHHHHHHHHHH/rB:;;s3;s1s2s3;s2;s2;s4;s4;s4;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000210410 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 104.0663 0 1 AuxInfo=1/0/N:8,6,7,4,5,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:20O1NNCC3CCCHHHHHHHHHHHH/rB:;;s3;s1s2s3;s2;s2;s4;s4;s4;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3487.inp" -scrdir="/scratch/" chk=000210410-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 000210410 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 2 0 0 0 0 0 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 (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| 0.000747 0.000125 0.034846 0.008431 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.574218e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 397.8136724096 104 240 104 32 32 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.0663 AuxInfo=1/0/N:8,6,7,4,5,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:20O1NNCC3CCCHHHHHHHHHHHH/rB:;;s3;s1s2s3;s2;s2;s4;s4;s4;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.341984 0.000000 2.362088 2.359069 0.000000 3.038474 3.794241 1.482703 0.000000 1.273006 1.412290 1.396417 2.592237 0.000000 2.777308 1.469731 3.712685 5.054857 2.473567 0.000000 3.695019 1.467174 2.794658 4.251955 2.535728 2.521923 0.000000 2.834641 4.463667 2.578030 1.539215 3.063209 5.430597 5.299240 0.000000 3.798346 4.362229 2.107975 1.110700 3.285621 5.664764 4.635384 2.164358 0.000000 3.801823 4.360064 2.107777 1.110694 3.287413 5.664129 4.629074 2.164186 1.781814 0.000000 3.242998 2.479010 1.019829 2.114109 2.075906 3.945318 2.325522 3.471634 2.437569 2.435763 0.000000 2.237747 2.086250 3.865690 5.007856 2.479068 1.100864 3.424401 5.063001 5.684222 5.686319 4.354098 0.000000 3.538100 2.137661 4.359957 5.718234 3.212778 1.108016 2.832623 6.138628 6.166265 6.419768 4.490473 1.797776 0.000000 3.535455 2.137663 4.360317 5.716637 3.213089 1.108012 2.832852 6.133482 6.420424 6.164060 4.493166 1.797693 1.800697 0.000000 4.090614 2.151421 2.823714 4.154288 2.897630 3.272769 1.110664 5.321983 4.627167 4.259156 2.191793 4.097663 3.790423 3.336402 0.000000 4.444283 2.102423 3.874942 5.343369 3.422275 2.536413 1.101930 6.331174 5.721829 5.712813 3.421798 3.605897 2.586871 2.581563 1.778549 0.000000 4.097137 2.152052 2.834811 4.168959 2.903303 3.267972 1.110789 5.338295 4.280350 4.634951 2.200592 4.094640 3.327126 3.786046 1.804935 1.778799 0.000000 2.591735 4.417849 2.886365 2.200496 3.050928 5.221952 5.389738 1.100269 3.097618 2.537396 3.824089 4.752080 6.063366 5.788015 5.341911 6.358997 5.648522 0.000000 2.587152 4.420517 2.886848 2.200514 3.049508 5.223215 5.395632 1.100214 2.537432 3.097474 3.825561 4.750144 5.796491 6.059319 5.638459 6.367589 5.363577 1.771410 0.000000 3.929719 5.530103 3.485207 2.151887 4.144120 6.534912 6.268825 1.107127 2.448720 2.448187 4.257069 6.163590 7.231544 7.226220 6.213833 7.328643 6.231279 1.797599 1.797695 0.000000 C5H12N2O 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 0 104.0663 AuxInfo=1/0/N:8,6,7,4,5,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:20O1NNCC3CCCHHHHHHHHHHHH/rB:;;s3;s1s2s3;s2;s2;s4;s4;s4;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 3.9575513 1.2254118 0.9586109 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= 2628 NPrTT= 13084 LenC2= 2552 LenP2D= 9188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 5.14D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -381.732893985724 -381.601949900939 0.130944084785 -381.876319129478 -0.274369228539 -381.944040136820 -0.067721007341 -381.958136460047 -0.014096323227 -381.965245999773 -0.007109539726 -381.965495262194 -0.000249262421 -381.965498541745 -0.000003279551 -381.965608855170 -0.000110313425 -381.965608134909 0.000000720262 -381.965609022761 -0.000000887853 -381.965609025613 -0.000000002851 -381.965609034474 -0.000000008861 -381.965609035012 -0.000000000538 -381.965609035038 -0.000000000026 -381.965609035 15 3.800857521097e+02 -1.686766458570e+03 5.269014250155e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15911834. IVT= 52462 IEndB= 52462 NGot= 402653184 MDV= 387692193 LenX= 387692193 LenY= 387680936 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= 5460 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15909524. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.66D-15 1.59D-09 XBig12= 9.02D+01 5.82D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.66D-15 1.59D-09 XBig12= 3.27D+01 2.05D+00. 60 vectors produced by pass 2 Test12= 3.66D-15 1.59D-09 XBig12= 5.60D-02 3.56D-02. 60 vectors produced by pass 3 Test12= 3.66D-15 1.59D-09 XBig12= 1.35D-05 5.10D-04. 27 vectors produced by pass 4 Test12= 3.66D-15 1.59D-09 XBig12= 7.18D-10 3.17D-06. 2 vectors produced by pass 5 Test12= 3.66D-15 1.59D-09 XBig12= 2.17D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 269 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.711 0.594 73.598 -0.014 -0.023 51.708 130.380 -3.386 132.487 -0.041 -0.054 80.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT389.100S 2017-11-10T20:30:49.000+01:00 -18.70169 -14.01464 -14.00911 -10.00517 -9.93670 -9.93209 -9.91152 -9.87190 -0.93352 -0.84267 -0.81925 -0.67862 -0.65511 -0.61599 -0.55870 -0.49740 -0.48155 -0.43107 -0.41995 -0.40123 -0.40101 -0.36044 -0.35990 -0.34283 -0.33090 -0.32808 -0.31553 -0.30994 -0.29956 -0.19301 -0.18773 -0.18281 0.02775 0.05220 0.08061 0.09502 0.10463 0.11250 0.12411 0.13179 0.14519 0.15229 0.16768 0.16990 0.18356 0.18903 0.19248 0.20487 0.21336 0.21461 0.25405 0.26795 0.27453 0.28095 0.28465 0.29984 0.30221 0.30371 0.34117 0.35103 0.36986 0.39118 0.41614 0.42990 0.44304 0.48889 0.51559 0.58620 0.59086 0.64015 0.66090 0.67349 0.74275 0.80635 0.82676 0.85018 0.87572 0.90580 0.92067 0.95997 0.96723 1.01074 1.02257 1.07210 1.07379 1.09173 1.09845 1.11752 1.12045 1.13340 1.19887 1.25764 1.35495 1.40210 1.45811 1.71436 22.36927 22.52105 22.53221 22.57031 22.64142 31.48059 31.51721 41.58681 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 O N N C C C C C H H H H H H H H H H H H -0.329189 -0.163735 -0.404990 -0.331611 0.332388 -0.630544 -0.665691 -0.634961 0.207112 0.206957 0.309931 0.288022 0.217336 0.217398 0.230292 0.243572 0.230373 0.242352 0.242924 0.192065 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N N C C C C C -0.329189 -0.163735 -0.095059 0.082458 0.332388 0.092211 0.038546 0.042380 0.00000 -5.62159623e-01 1.65385351e+00 1.01597780e-03 9.27110471e+01 5.93639276e-01 7.35977275e+01 -1.37151617e-02 -2.34705734e-02 5.17075365e+01 -106.2034 -22.3730 -8.3334 -1.3382 -0.0013 -0.0013 -0.0011 28.4495 84.2671 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 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 -106.0640 17.7717 84.2658 118.3501 171.2236 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