Gaussian 09 GINC-KIMIK2030 CBGUSER 000106443 EM64L-G09RevD.01 31-Jul-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 128.08769999999998 0 1 AuxInfo=1/0/N:6,10,4,7,9,5,8,2,3,1/CRV:4.3,5.3,6.3,7.3,8.2,9.2/rA:20ON2N2CC3CC3C3C3CHHHHHHHHHH/rB:;;;s2s4;s4;s3s5;s1s3;s2s8;s1;s4;s4;s6;s6;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30275.inp" -scrdir="/scratch/" chk=000106443.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 000106443 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 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 4 4 5 6 6 6 7 8 9 10 10 10 8 10 5 9 7 8 5 6 11 12 7 13 14 15 16 9 17 18 19 20 1.3662 1.4245 1.3477 1.3478 1.3478 1.348 1.4888 1.5275 1.0966 1.0971 1.3777 1.0953 1.0945 1.0951 1.0837 1.3775 1.0835 1.0951 1.094 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 8 5 7 5 5 5 6 6 11 2 2 4 4 4 4 13 13 14 3 3 5 1 1 3 2 2 8 1 1 1 18 18 19 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 9 8 6 11 12 11 12 12 4 7 7 13 14 15 14 15 15 5 16 16 3 9 9 8 17 17 18 19 20 19 20 20 116.8835 116.0698 116.066 112.4486 110.2466 109.2116 109.6496 108.9511 106.1256 117.5206 121.9675 120.5119 111.0917 110.215 111.1471 108.1931 107.9095 108.1723 121.9657 115.5103 122.524 117.7394 120.2983 121.9623 121.9688 115.8117 122.2195 110.9424 107.9169 110.9427 108.0191 110.8572 108.0239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 8 9 9 5 5 8 8 7 7 6 6 11 11 12 12 5 5 5 11 11 11 12 12 12 2 2 4 4 1 1 3 3 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 10 10 10 5 5 9 9 7 7 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 3 9 18 19 20 4 7 8 17 5 16 1 9 2 7 2 7 2 7 13 14 15 13 14 15 13 14 15 3 16 3 16 2 17 2 17 -0.0281 179.9956 -61.834 -179.9874 61.8533 179.9901 -0.0098 0.0188 179.9881 0.0114 179.9128 -179.9783 -0.0024 90.0006 -89.9995 -147.3024 32.6974 -31.0693 148.9306 -59.3073 -179.2167 60.8641 177.6604 57.751 -62.1682 61.9117 -57.9977 -177.9169 -0.0054 -179.8999 179.9947 0.1002 179.962 -0.0054 -0.0133 -179.9806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 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= 3240 NPrTT= 16530 LenC2= 3081 LenP2D= 11055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.57D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00408 0.01369 0.01691 0.02139 0.02237 0.02362 0.02383 0.02385 0.02386 0.02710 0.04258 0.05462 0.05565 0.05671 0.09354 0.10184 0.10798 0.12830 0.13302 0.15832 0.15985 0.16001 0.16002 0.16027 0.16110 0.16245 0.21398 0.22411 0.22897 0.23872 0.25011 0.25367 0.28613 0.30027 0.33118 0.33999 0.34083 0.34201 0.34222 0.34231 0.34251 0.34316 0.34893 0.35543 0.35816 0.36483 0.45115 0.49711 0.50971 0.51521 0.54981 0.55555 0.60918 RFO step: Lambda=-4.75186375D-07. 1 2 3 0.00152952 0.00000114 0.00000000 0.00000085 0.00000065 0.00000065 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.61231 2.79549 2.61201 2.55544 2.58880 2.55929 2.86099 2.92961 2.09042 2.09134 2.67083 2.08582 2.08803 2.08867 2.06955 2.69879 2.06736 2.08482 2.07782 2.08487 2.03574 2.05955 2.03328 1.95818 1.91237 1.89581 1.92240 1.89958 1.87330 2.04441 2.09093 2.14780 1.91865 1.93286 1.94025 1.89414 1.88863 1.88802 2.14214 2.02828 2.11277 2.10388 2.05215 2.12715 2.11329 2.06322 2.10668 1.92988 1.82073 1.92951 1.94106 1.90128 1.94081 -0.00132 3.13916 -1.04994 -3.13825 1.05710 -3.12799 0.00376 0.00225 -3.13662 0.00260 -3.13922 -3.13915 0.00361 1.13902 -1.99238 -3.00315 0.14864 -0.96172 2.19006 -0.99009 -3.08304 1.10072 -3.12543 1.06480 -1.03462 1.10846 -0.98449 -3.08392 -0.00648 3.13535 3.12466 -0.01670 3.13647 -0.00791 -0.00625 3.13255 0.00004 0.00010 -0.00018 0.00000 -0.00022 0.00005 0.00012 0.00003 -0.00004 0.00000 0.00010 -0.00006 -0.00002 -0.00002 0.00001 -0.00011 -0.00001 0.00001 -0.00006 0.00000 -0.00005 0.00005 0.00003 0.00005 0.00000 -0.00004 -0.00003 0.00000 0.00001 0.00020 -0.00005 -0.00015 -0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00006 -0.00007 0.00003 0.00001 -0.00004 -0.00001 0.00006 -0.00005 -0.00001 -0.00004 0.00001 0.00004 -0.00004 0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00046 -0.00022 0.00009 -0.00026 0.00016 0.00014 0.00006 0.00001 0.00003 0.00038 -0.00001 0.00001 0.00003 0.00007 -0.00005 0.00000 0.00008 -0.00001 0.00010 0.00015 0.00000 -0.00012 -0.00004 -0.00002 -0.00020 0.00007 0.00010 0.00010 0.00025 -0.00002 -0.00024 -0.00010 -0.00001 -0.00007 0.00012 0.00001 0.00006 0.00007 0.00019 -0.00026 -0.00016 0.00007 0.00009 -0.00002 0.00002 -0.00001 0.00014 0.00018 0.00014 0.00005 -0.00050 0.00004 0.00016 -0.00020 0.00011 -0.00012 -0.00034 0.00000 -0.00011 -0.00015 -0.00021 -0.00021 -0.00024 -0.00043 -0.00006 0.00081 0.00092 0.00085 0.00096 0.00084 0.00095 0.00007 0.00000 -0.00003 0.00008 0.00000 -0.00003 -0.00013 -0.00021 -0.00024 0.00030 0.00033 0.00019 0.00022 0.00061 0.00067 0.00025 0.00031 0.00003 0.00031 -0.00027 0.00003 -0.00030 0.00008 0.00034 0.00007 -0.00013 0.00000 0.00007 -0.00016 -0.00007 -0.00007 -0.00001 -0.00025 -0.00002 0.00001 -0.00016 -0.00002 -0.00028 0.00024 0.00020 0.00034 0.00012 -0.00021 -0.00010 -0.00003 -0.00015 0.00075 -0.00020 -0.00054 -0.00013 0.00001 -0.00007 0.00028 -0.00011 0.00003 0.00000 0.00030 -0.00029 0.00014 0.00004 -0.00018 -0.00005 0.00030 -0.00025 -0.00014 -0.00030 0.00008 0.00019 -0.00007 0.00023 -0.00079 -0.00043 -0.00079 -0.00077 -0.00091 -0.00082 0.00013 -0.00035 -0.00065 0.00025 -0.00029 -0.00010 -0.00047 -0.00062 -0.00161 -0.00044 -0.00142 -0.00066 -0.00165 0.00097 0.00071 0.00071 0.00065 0.00039 0.00039 0.00091 0.00064 0.00065 -0.00008 0.00048 0.00094 0.00150 0.00018 0.00049 0.00055 0.00085 0.00005 -0.00016 -0.00049 0.00012 -0.00056 0.00024 0.00048 0.00013 -0.00011 0.00003 0.00044 -0.00017 -0.00006 -0.00004 0.00005 -0.00030 -0.00003 0.00009 -0.00017 0.00008 -0.00013 0.00023 0.00008 0.00030 0.00010 -0.00040 -0.00004 0.00007 -0.00005 0.00101 -0.00022 -0.00078 -0.00023 0.00000 -0.00014 0.00039 -0.00010 0.00009 0.00007 0.00049 -0.00056 -0.00003 0.00012 -0.00009 -0.00006 0.00033 -0.00026 0.00000 -0.00012 0.00022 0.00024 -0.00058 0.00027 -0.00063 -0.00063 -0.00067 -0.00089 -0.00125 -0.00082 0.00002 -0.00050 -0.00086 0.00005 -0.00053 -0.00053 -0.00053 0.00018 -0.00070 0.00041 -0.00047 0.00018 -0.00070 0.00104 0.00070 0.00068 0.00073 0.00039 0.00037 0.00077 0.00043 0.00041 0.00022 0.00082 0.00113 0.00172 0.00079 0.00116 0.00079 0.00116 2.61236 2.79533 2.61153 2.55556 2.58824 2.55953 2.86147 2.92974 2.09031 2.09137 2.67127 2.08564 2.08796 2.08863 2.06961 2.69849 2.06733 2.08491 2.07765 2.08495 2.03560 2.05978 2.03336 1.95848 1.91247 1.89541 1.92236 1.89965 1.87326 2.04542 2.09071 2.14702 1.91842 1.93287 1.94010 1.89453 1.88854 1.88811 2.14220 2.02877 2.11221 2.10385 2.05227 2.12706 2.11322 2.06354 2.10642 1.92988 1.82061 1.92973 1.94130 1.90070 1.94108 -0.00194 3.13854 -1.05061 -3.13915 1.05584 -3.12881 0.00378 0.00175 -3.13747 0.00265 -3.13974 -3.13968 0.00307 1.13920 -1.99308 -3.00273 0.14817 -0.96154 2.18937 -0.98905 -3.08234 1.10139 -3.12470 1.06520 -1.03426 1.10924 -0.98406 -3.08351 -0.00626 3.13617 3.12579 -0.01497 3.13727 -0.00676 -0.00545 3.13371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000054 0.005644 0.001530 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.148168e-07 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 4 4 4 4 5 6 6 6 7 8 9 10 10 10 8 10 5 9 7 8 5 6 11 12 7 13 14 15 16 9 17 18 19 20 1.3824 1.4793 1.3822 1.3523 1.3699 1.3543 1.514 1.5503 1.1062 1.1067 1.4133 1.1038 1.1049 1.1053 1.0952 1.4281 1.094 1.1032 1.0995 1.1033 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 8 5 7 5 5 5 6 6 11 2 2 4 4 4 4 13 13 14 3 3 5 1 1 3 2 2 8 1 1 1 18 18 19 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 9 8 6 11 12 11 12 12 4 7 7 13 14 15 14 15 15 5 16 16 3 9 9 8 17 17 18 19 20 19 20 20 116.6392 118.0038 116.4985 112.1957 109.571 108.622 110.1452 108.8381 107.3325 117.136 119.8016 123.0598 109.9307 110.7448 111.1679 108.526 108.2108 108.1753 122.7354 116.2118 121.0528 120.5435 117.5796 121.8769 121.0824 118.2136 120.7038 110.5739 104.3202 110.5531 111.2145 108.9354 111.2003 -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 = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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 10 10 8 8 8 9 9 5 5 8 8 7 7 6 6 11 11 12 12 5 5 5 11 11 11 12 12 12 2 2 4 4 1 1 3 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 10 10 10 5 5 9 9 7 7 8 8 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 3 9 18 19 20 4 7 8 17 5 16 1 9 2 7 2 7 2 7 13 14 15 13 14 15 13 14 15 3 16 3 16 2 17 2 -0.0754 179.8608 -60.157 -179.8085 60.5672 -179.2205 0.2153 0.129 -179.7148 0.149 -179.8638 -179.8599 0.2067 65.261 -114.1549 -172.0676 8.5165 -55.1027 125.4814 -56.7279 -176.6452 63.0663 -179.0739 61.0088 -59.2796 63.5103 -56.407 -176.6954 -0.371 179.6424 179.03 -0.9566 179.7068 -0.4533 -0.358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08769999999998 AuxInfo=1/0/N:6,10,4,7,9,5,8,2,3,1/CRV:4.3,5.3,6.3,7.3,8.2,9.2/rA:20ON2N2CC3CC3C3C3CHHHHHHHHHH/rB:;;;s2s4;s4;s3s5;s1s3;s2s8;s1;s4;s4;s6;s6;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.623101 0.000000 2.323360 2.804711 0.000000 5.524641 2.426305 3.740491 0.000000 4.035878 1.347699 2.383359 1.488777 0.000000 6.268804 3.268525 4.521992 1.527456 2.507246 0.000000 3.534411 2.383334 1.347752 2.489406 1.377673 3.329098 0.000000 1.366200 2.383321 1.348003 4.158492 2.669760 4.947442 2.286952 0.000000 2.379698 1.347825 2.383400 3.648571 2.286804 4.436298 2.669745 1.377516 0.000000 1.424462 4.761174 2.638874 6.306591 4.858743 7.021837 3.986627 2.378141 3.656431 0.000000 5.990229 3.280543 3.970266 1.096646 2.132860 2.159238 2.646761 4.648397 4.376122 6.590225 0.000000 5.979197 2.548316 4.462602 1.097087 2.120133 2.150619 3.329731 4.641605 3.866807 6.908060 1.753439 0.000000 6.170346 3.096154 4.759574 2.176454 2.775390 1.095310 3.757866 4.916127 4.213112 7.062552 3.076678 2.512239 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2.786445 4.972813 2.188213 2.772739 1.103766 4.017797 4.934342 3.983823 7.274379 3.104011 2.533843 0.000000 7.432673 4.075114 5.775804 2.199486 3.498971 1.104936 4.546914 6.094322 5.364994 8.355537 2.549638 2.500508 1.792818 0.000000 6.305557 3.505973 4.655953 2.205108 2.841755 1.105277 3.579257 5.037493 4.552068 7.109312 2.545173 3.104193 1.789538 1.790085 0.000000 4.469354 3.416552 2.097959 2.823634 2.189463 3.883638 1.095161 3.295082 3.814896 4.703657 2.461253 3.617953 4.529564 4.657494 3.725975 0.000000 2.642139 2.103399 3.416354 4.575041 3.333810 5.031760 3.813669 2.198163 1.094000 4.114106 5.450683 4.726017 4.480086 6.031768 5.310368 4.908729 0.000000 2.133666 5.057257 2.708645 6.455171 5.028995 7.450657 4.006447 2.740019 4.083831 1.103237 6.608114 6.921273 7.544774 8.462608 7.338952 4.459809 4.578543 0.000000 2.049867 5.679805 3.808937 7.489551 5.986767 8.243853 5.174676 3.304035 4.453720 1.099534 7.822548 7.981179 8.138895 9.321912 8.068232 5.801185 4.589526 1.817694 0.000000 2.133426 5.059063 2.713013 6.450428 5.030139 7.122511 4.009917 2.742610 4.086830 1.103264 6.642620 7.134641 7.183773 8.182893 6.778049 4.464724 4.583684 1.795624 1.817563 0.000000 4.0443678 0.6916352 0.6225245 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= 118 118 118 118 118 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 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= 3240 NPrTT= 16530 LenC2= 3072 LenP2D= 10974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.68D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -456.689666069056 -456.735404756846 -0.045738687790 -456.830609732953 -0.095204976107 -456.833857521609 -0.003247788656 -456.842291022192 -0.008433500582 -456.842884097426 -0.000593075234 -456.842909489382 -0.000025391956 -456.842911729327 -0.000002239945 -456.842908575264 0.000003154063 -456.842908594376 -0.000000019113 -456.842908655673 -0.000000061297 -456.842908700814 -0.000000045140 -456.842908704935 -0.000000004121 -456.842908705147 -0.000000000212 -456.842908705160 -0.000000000013 -456.842908705167 -0.000000000007 -456.842908705 16 4.554248630370e+02 -2.091511906328e+03 6.660080937706e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27399958. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67538313e-02 -6.76307552e-01 -1.39199831e-02 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 6 6 1 1 1 1 1 1 1 1 1 1 -0.001347958 0.030577040 0.002285548 -0.003695476 0.014897003 0.001835358 -0.006882612 -0.009403547 0.000398406 0.009947093 0.001889253 -0.007102577 0.030922603 0.001572496 -0.006723313 0.003410642 -0.000859072 0.004354558 -0.014308016 -0.021505898 0.000334550 -0.018647187 -0.026521458 0.000413374 0.011424326 0.035903738 0.002141322 -0.018189256 -0.017228882 0.000647334 0.000682532 -0.006370931 -0.002846366 0.000411685 0.005185514 -0.001890783 -0.001078964 0.004870215 0.003175693 0.006972295 -0.000841396 0.000352938 -0.001714348 -0.005544167 0.003832137 0.005310332 -0.006158055 -0.001457391 -0.006140282 0.005608781 0.000974861 0.002921773 -0.006667512 -0.002928651 -0.003400167 0.007605144 0.000968408 0.003400986 -0.007008267 0.001234592 0.035903738 0.010662241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -456.851845087366 -456.852786972031 -0.000941884665 -456.852788428016 -0.000001455985 -456.852790337043 -0.000001909027 -456.852792254360 -0.000001917317 -456.852789120240 0.000003134120 -456.852789169963 -0.000000049723 -456.852789154920 0.000000015043 -456.852789196608 -0.000000041688 -456.852789198457 -0.000000001849 -456.852789198500 -0.000000000043 -456.852789198508 -0.000000000008 -456.852789198511 -0.000000000003 -456.852789199 13 4.547135709504e+02 -2.072463579149e+03 6.570024209178e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27398270. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 V V V V V V -18.805319 -14.017397 -14.015342 -10.002464 -9.948651 -9.948335 -9.948038 -9.947715 -9.904037 -9.884499 -0.989873 -0.900737 -0.835297 -0.731633 -0.684435 -0.645343 -0.604517 -0.582899 -0.539201 -0.486201 -0.480425 -0.437159 -0.422302 -0.409484 -0.395890 -0.385868 -0.376795 -0.369149 -0.339422 -0.313099 -0.306337 -0.299796 -0.294148 -0.285090 -0.250404 -0.212853 -0.203626 -0.083287 -0.049312 0.042204 0.068622 0.092726 0.106053 0.109257 0.118332 0.135960 0.143376 0.160057 0.168095 0.170320 0.174827 0.179567 0.184425 0.197410 0.199021 0.223144 0.226579 0.247502 0.258974 0.260156 0.265990 0.281593 0.296534 0.299203 0.312279 0.328946 0.339450 0.348588 0.355808 0.375188 0.394182 0.402423 0.420598 0.430315 0.443131 0.447134 0.481673 0.502341 0.530900 0.541347 0.579978 0.598667 0.627878 0.673301 0.675959 0.718857 0.737562 0.778280 0.793942 0.802586 0.855919 0.878997 0.939731 0.945122 0.954792 0.992730 1.048982 1.053159 1.069756 1.088623 1.097837 1.112985 1.136862 1.158718 1.234952 1.284795 1.348870 1.389639 1.517194 1.751261 22.334462 22.390297 22.513340 22.568819 22.607453 22.638584 22.665448 31.488542 31.545612 41.536295 29.116324 22.045769 22.046087 15.956419 15.958479 15.955760 15.954954 15.954557 15.957284 15.957809 2.477433 1.884550 2.141272 1.611288 1.595196 1.647576 1.679167 1.661329 1.554814 1.549627 1.618009 1.263319 1.225521 1.317196 1.096606 1.311412 1.122343 1.264541 1.276180 1.287086 1.231041 2.102213 1.397243 1.543448 1.919149 1.784675 1.891110 1.818925 1.720680 2.032619 2.059013 1.318026 1.051695 1.120481 1.201474 1.254624 1.480656 1.709783 1.611172 1.147005 1.089928 1.365208 1.256426 1.436352 1.188761 1.401786 1.201733 1.230497 1.340110 1.270950 1.541818 1.554435 1.472402 1.616991 1.559913 2.028958 1.795320 1.806910 1.692123 2.391551 2.300623 2.161781 1.756386 2.431957 1.798729 1.896508 2.319799 1.860304 3.152530 2.519388 2.169208 2.827104 2.018805 2.109199 2.060475 2.213085 2.389213 2.719269 2.806879 2.594432 2.787637 2.847706 2.791327 2.959061 2.817252 2.876884 2.643234 2.622441 2.683226 2.559553 2.541143 2.611562 2.669685 2.701543 2.836990 2.809372 2.758917 3.745647 4.005523 5.387884 57.407579 57.412060 57.390761 57.406791 57.391461 57.394446 57.378497 80.071438 80.067341 105.842765 4.547135709504D+02 PT663.200S 2017-07-31T13:11:48.000+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 O N N C C C C C C C H H H H H H H H H H -0.233537 0.020276 -0.019946 -0.480318 0.253312 -0.686312 -0.452141 0.207910 -0.425048 -0.527973 0.207360 0.235205 0.237679 0.224615 0.217189 0.257819 0.262326 0.234354 0.233162 0.234069 0.00000 -9.94833 -9.94804 -9.94772 -9.90404 -9.88450 -0.98987 -0.90074 -0.83530 -0.73163 -0.68443 -0.64534 -0.60452 -0.58290 -0.53920 -0.48620 -0.48043 -0.43716 -0.42230 -0.40948 -0.39589 -0.38587 -0.37680 -0.36915 -0.33942 -0.31310 -0.30634 -0.29980 -0.29415 -0.28509 -0.25040 -0.21285 -0.20363 -0.08329 -0.04931 0.04220 0.06862 0.09273 0.10605 0.10926 0.11833 0.13596 0.14338 0.16006 0.16810 0.17032 0.17483 0.17957 0.18442 0.19741 0.19902 0.22314 0.22658 0.24750 0.25897 0.26016 0.26599 0.28159 0.29653 0.29920 0.31228 0.32895 0.33945 0.34859 0.35581 0.37519 0.39418 0.40242 0.42060 0.43032 0.44313 0.44713 0.48167 0.50234 0.53090 0.54135 0.57998 0.59867 0.62788 0.67330 0.67596 0.71886 0.73756 0.77828 0.79394 0.80259 0.85592 0.87900 0.93973 0.94512 0.95479 0.99273 1.04898 1.05316 1.06976 1.08862 1.09784 1.11298 1.13686 1.15872 1.23495 1.28480 1.34887 1.38964 1.51719 1.75126 22.33446 22.39030 22.51334 22.56882 22.60745 22.63858 22.66545 31.48854 31.54561 41.53630 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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|V|V|V|V|V|V -18.80532 -14.01740 -14.01534 -10.00246 -9.94865 -9.94833 -9.94804 -9.94772 -9.90404 -9.88450 -0.98987 -0.90074 -0.83530 -0.73163 -0.68443 -0.64534 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 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|19 H 1S|2S|20 H 1S|2S 1.13235 0.85935 0.94848 0.89147 0.98527 1.15883 1.28446 0.17780 0.35372 0.46612 1.15980 0.83026 0.89135 0.76815 1.02985 1.06537 0.81294 0.03782 0.15806 0.25968 1.15971 0.83037 0.88415 0.73820 1.02572 1.05354 0.85896 0.04862 0.14128 0.28649 1.17426 0.81422 0.72482 0.66652 0.85311 0.93402 0.88990 0.09210 0.18840 0.13309 1.17443 0.81413 0.77015 0.34635 0.92895 0.85160 0.77505 -0.12065 -0.02161 0.20383 1.17426 0.81440 0.72680 0.68066 0.90252 0.93125 0.86607 0.19649 0.23786 0.14465 1.17441 0.81414 0.76689 0.49970 0.85754 0.95572 0.77641 0.15587 0.21790 0.22368 1.17442 0.81422 0.78516 0.26174 0.80824 0.91032 0.81273 -0.02083 0.07539 0.18780 1.17437 0.81420 0.76871 0.48481 0.86653 0.94837 0.78599 0.13458 0.19507 0.21507 1.17437 0.81430 0.75226 0.67679 0.83882 0.81246 0.97527 0.15146 0.11240 0.20264 0.51360 0.28125 0.50959 0.26527 0.50831 0.24700 0.51135 0.27050 0.51051 0.27610 0.51600 0.23783 0.51161 0.23419 0.51013 0.25132 0.51337 0.25459 0.51019 0.25155 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 C C H H H H H H H H H H -0.257846 -0.013290 -0.027044 -0.470430 0.277772 -0.674970 -0.442253 0.190801 -0.387704 -0.510778 0.205152 0.225138 0.244694 0.218146 0.213392 0.246167 0.254198 0.238552 0.232037 0.238265 0.00000 -1.38029133e-01 -6.26169858e-01 -1.02597561e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3508 -1.5916 -0.2608 1.6505 -50.7898 -60.7967 -60.1507 -0.8410 -1.1050 0.1068 6.4560 -3.5510 -2.9050 -0.8410 -1.1050 0.1068 -36.8194 13.9754 -7.7436 -4.5942 -13.1215 -5.5611 -4.0300 4.0455 -1.8428 2.0294 -1757.3485 -316.9702 -149.1137 36.7439 -23.7486 -35.4612 -18.4884 -10.6081 -29.6111 -393.0096 -355.4763 -77.0872 -13.4724 -10.0269 -1.2915 0 -456.8527892 3.478E-9 1.03E-4 4.7998647,-2.6400685,-2.1597962,-0.6252888,-0.8215274,0.0794055 C01 [X(C7H10N2O1)] -0.1380291 -0.6261699 -0.1025976 @ 0.000004040 0.000134637 -0.000006107 -0.000057724 -0.000243382 -0.000073358 0.000279516 -0.000040491 -0.000016402 0.000079666 -0.000181442 -0.000075333 0.000003082 0.000422428 0.000123806 0.000102733 0.000053157 0.000068947 -0.000351268 -0.000082874 -0.000044654 0.000030379 0.000104908 0.000042612 -0.000000472 -0.000029133 -0.000027172 -0.000176062 -0.000063638 0.000023185 0.000006078 0.000044795 0.000018732 -0.000024943 0.000008323 -0.000001166 -0.000027646 -0.000054810 -0.000026167 -0.000026202 -0.000008551 -0.000010297 -0.000006044 0.000018725 -0.000020475 0.000070656 0.000008840 0.000029970 -0.000044372 -0.000036806 0.000025526 0.000033561 -0.000027705 0.000003576 0.000075229 0.000004931 -0.000000204 0.000029794 -0.000031910 -0.000035020 128.08769999999998 AuxInfo=1/0/N:6,10,4,7,9,5,8,2,3,1/CRV:4.3,5.3,6.3,7.3,8.2,9.2/rA:20ON2N2CC3CC3C3C3CHHHHHHHHHH/rB:;;;s2s4;s4;s3s5;s1s3;s2s8;s1;s4;s4;s6;s6;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000106443 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:6,10,4,7,9,5,8,2,3,1/CRV:4.3,5.3,6.3,7.3,8.2,9.2/rA:20ON2N2CC3CC3C3C3CHHHHHHHHHH/rB:;;;s2s4;s4;s3s5;s1s3;s2s8;s1;s4;s4;s6;s6;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25155.inp" -scrdir="/scratch/" chk=000106443-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 000106443 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 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000428 0.000104 0.038878 0.014358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.987106e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 503.8948022631 120 280 120 37 37 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 0 128.08769999999998 AuxInfo=1/0/N:6,10,4,7,9,5,8,2,3,1/CRV:4.3,5.3,6.3,7.3,8.2,9.2/rA:20ON2N2CC3CC3C3C3CHHHHHHHHHH/rB:;;;s2s4;s4;s3s5;s1s3;s2s8;s1;s4;s4;s6;s6;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.651441 0.000000 2.376550 2.841508 0.000000 5.632355 2.472155 3.839598 0.000000 4.119175 1.382218 2.443007 1.513969 0.000000 6.355898 3.090125 4.770546 1.550282 2.543382 0.000000 3.599777 2.418653 1.369935 2.573747 1.413342 3.618764 0.000000 1.382375 2.421222 1.354319 4.252365 2.738578 5.032564 2.316571 0.000000 2.403870 1.352279 2.432404 3.713393 2.344018 4.329346 2.719779 1.428137 0.000000 1.479310 4.856848 2.738349 6.490650 5.006530 7.292112 4.108198 2.435800 3.745061 0.000000 6.118353 3.385870 4.031691 1.106205 2.153553 2.192785 2.664437 4.748476 4.493429 6.766925 0.000000 6.070726 2.715853 4.473979 1.106688 2.141706 2.176259 3.302428 4.725180 4.001561 7.024773 1.782660 0.000000 6.175350 2.786446 4.972813 2.188212 2.772739 1.103765 4.017797 4.934341 3.983824 7.274379 3.104011 2.533843 0.000000 7.432673 4.075114 5.775804 2.199487 3.498971 1.104936 4.546915 6.094322 5.364995 8.355537 2.549639 2.500509 1.792817 0.000000 6.305557 3.505974 4.655953 2.205109 2.841756 1.105276 3.579258 5.037492 4.552068 7.109312 2.545174 3.104193 1.789538 1.790085 0.000000 4.469355 3.416553 2.097960 2.823634 2.189463 3.883638 1.095161 3.295082 3.814896 4.703657 2.461252 3.617952 4.529564 4.657495 3.725976 0.000000 2.642140 2.103399 3.416354 4.575041 3.333811 5.031760 3.813669 2.198163 1.094000 4.114107 5.450683 4.726016 4.480086 6.031768 5.310368 4.908730 0.000000 2.133665 5.057256 2.708646 6.455171 5.028995 7.450657 4.006448 2.740019 4.083831 1.103237 6.608114 6.921272 7.544774 8.462609 7.338953 4.459810 4.578543 0.000000 2.049867 5.679805 3.808937 7.489551 5.986767 8.243853 5.174677 3.304035 4.453719 1.099534 7.822548 7.981179 8.138896 9.321913 8.068232 5.801186 4.589526 1.817694 0.000000 2.133426 5.059063 2.713013 6.450428 5.030139 7.122510 4.009917 2.742610 4.086829 1.103264 6.642620 7.134640 7.183773 8.182893 6.778049 4.464724 4.583684 1.795624 1.817564 0.000000 C7H10N2O 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 0 128.08769999999998 AuxInfo=1/0/N:6,10,4,7,9,5,8,2,3,1/CRV:4.3,5.3,6.3,7.3,8.2,9.2/rA:20ON2N2CC3CC3C3C3CHHHHHHHHHH/rB:;;;s2s4;s4;s3s5;s1s3;s2s8;s1;s4;s4;s6;s6;s6;s7;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 4.0443679 0.6916352 0.6225246 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= 3240 NPrTT= 16530 LenC2= 3072 LenP2D= 10974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.68D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -456.709519959790 -456.747274767819 -0.037754808029 -456.836792992704 -0.089518224885 -456.841669441423 -0.004876448719 -456.852001546777 -0.010332105354 -456.852750214375 -0.000748667598 -456.852788442971 -0.000038228596 -456.852791292366 -0.000002849395 -456.852793091532 -0.000001799165 -456.852774474243 0.000018617288 -456.852774444247 0.000000029996 -456.852774559772 -0.000000115525 -456.852774594167 -0.000000034395 -456.852774603157 -0.000000008990 -456.852774603354 -0.000000000197 -456.852774603352 0.000000000002 -456.852774603353 -0.000000000001 -456.852774603 17 4.547136642659e+02 -2.072463826380e+03 6.570025852474e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27398470. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27393059. 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= 7260 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= 4.87D-15 1.59D-09 XBig12= 2.43D+02 1.08D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.87D-15 1.59D-09 XBig12= 1.10D+02 2.22D+00. 60 vectors produced by pass 2 Test12= 4.87D-15 1.59D-09 XBig12= 3.38D-01 5.91D-02. 60 vectors produced by pass 3 Test12= 4.87D-15 1.59D-09 XBig12= 1.68D-04 2.25D-03. 34 vectors produced by pass 4 Test12= 4.87D-15 1.59D-09 XBig12= 1.33D-08 1.60D-05. 4 vectors produced by pass 5 Test12= 4.87D-15 1.59D-09 XBig12= 1.29D-12 1.21D-07. 1 vectors produced by pass 6 Test12= 4.87D-15 1.59D-09 XBig12= 3.99D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 279 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.917 -3.688 87.459 -4.262 -0.267 54.745 233.446 -15.398 189.547 -14.494 -1.954 83.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT497S 2017-07-31T13:14:24.000+02:00 -18.80532 -14.01739 -14.01533 -10.00246 -9.94865 -9.94833 -9.94803 -9.94771 -9.90404 -9.88450 -0.98987 -0.90073 -0.83529 -0.73163 -0.68443 -0.64534 -0.60451 -0.58290 -0.53920 -0.48620 -0.48042 -0.43716 -0.42230 -0.40949 -0.39589 -0.38587 -0.37679 -0.36915 -0.33942 -0.31310 -0.30634 -0.29979 -0.29415 -0.28509 -0.25040 -0.21285 -0.20362 -0.08328 -0.04931 0.04221 0.06862 0.09272 0.10606 0.10926 0.11834 0.13596 0.14338 0.16006 0.16810 0.17032 0.17483 0.17958 0.18443 0.19742 0.19903 0.22314 0.22659 0.24753 0.25898 0.26016 0.26600 0.28160 0.29655 0.29920 0.31227 0.32895 0.33945 0.34860 0.35581 0.37519 0.39417 0.40245 0.42062 0.43036 0.44314 0.44714 0.48166 0.50235 0.53090 0.54135 0.57999 0.59867 0.62789 0.67330 0.67596 0.71885 0.73757 0.77829 0.79393 0.80257 0.85591 0.87900 0.93974 0.94511 0.95478 0.99272 1.04898 1.05316 1.06976 1.08862 1.09784 1.11298 1.13687 1.15872 1.23495 1.28480 1.34888 1.38965 1.51720 1.75126 22.33446 22.39030 22.51333 22.56882 22.60746 22.63859 22.66545 31.48855 31.54562 41.53630 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 C C H H H H H H H H H H -0.257824 -0.013298 -0.026962 -0.470511 0.277820 -0.674897 -0.442235 0.190658 -0.387720 -0.510806 0.205168 0.225149 0.244686 0.218139 0.213376 0.246167 0.254214 0.238563 0.232041 0.238271 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.257824 -0.013298 -0.026962 -0.040194 0.277820 0.001305 -0.196068 0.190658 -0.133506 0.198069 0.00000 -1.48379589e-01 -6.28663393e-01 6.67232702e-02 1.36917242e+02 -3.68752185e+00 8.74590882e+01 -4.26220109e+00 -2.67442493e-01 5.47453621e+01 -13.6339 -2.7496 -0.0002 0.0003 0.0004 9.7350 43.3064 78.3289 128.5017 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 43.3016 78.3179 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