Gaussian 09 GINC-KIMIK2075 CBGUSER 000135538 EM64L-G09RevD.01 10-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:6,7,8,9,10,4,5,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:20ONNC3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s2;s4;s4;s5s6;s5s7;s1s4;s6;s7;s8;s9;s10;s10;s2;s1;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17631.inp" -scrdir="/scratch/" chk=000135538.chk nprocshared=4 mem=3GB #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 000135538 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 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 18 3 5 17 19 20 6 7 10 8 9 8 11 9 12 13 14 15 16 1.4224 0.9725 1.3753 1.4103 1.0136 1.019 1.0193 1.3948 1.395 1.4913 1.395 1.3949 1.3949 1.0868 1.395 1.0868 1.087 1.0866 1.0954 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 5 2 2 19 6 6 7 2 2 8 4 4 8 4 4 9 5 5 6 5 5 7 1 1 1 4 4 15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 18 5 17 17 19 20 20 7 10 10 8 9 9 8 11 11 9 12 12 6 13 13 7 14 14 4 15 16 15 16 16 108.2787 121.7558 118.1271 117.8094 108.5733 108.6367 106.0103 120.0074 119.9953 119.9973 119.9963 120.0076 119.9962 119.9945 120.6964 119.309 119.9989 120.661 119.34 120.0072 120.7121 119.2807 119.9959 122.0779 117.925 109.3992 108.737 108.5478 111.4729 111.4203 107.1707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 18 18 18 5 5 17 17 3 3 17 17 7 7 10 10 6 6 10 10 6 6 6 7 7 7 2 2 9 9 2 2 8 8 4 4 11 11 4 4 12 12 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 4 15 16 19 20 19 20 8 9 8 9 8 11 8 11 9 12 9 12 1 15 16 1 15 16 6 13 6 13 7 14 7 14 5 13 5 13 5 14 5 14 49.5448 -72.4105 171.3176 -156.0177 89.1232 41.6166 -73.2425 -166.1294 13.8579 -3.7102 176.2771 0.0133 179.8973 179.9562 -0.1597 -0.0082 -179.9992 -179.9512 0.0579 90.0085 -149.6948 -30.0187 -90.0486 30.2482 149.9242 179.9979 0.0144 0.0106 -179.9729 -179.9928 0.4334 -0.0055 -179.5793 -0.0145 179.9692 -179.9001 0.0836 0.0043 179.5956 179.9954 -0.4133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 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= 3082 LenP2D= 11102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 6.27D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00316 0.01109 0.01432 0.01492 0.01633 0.01986 0.02065 0.02145 0.02155 0.02156 0.02160 0.02176 0.02183 0.02286 0.06319 0.07293 0.12209 0.14237 0.15009 0.15858 0.15990 0.16000 0.16003 0.16123 0.16632 0.17465 0.21891 0.22068 0.22751 0.23218 0.23950 0.24864 0.25710 0.33541 0.34301 0.34448 0.35169 0.35188 0.35215 0.35323 0.39840 0.42275 0.42564 0.43529 0.44426 0.44602 0.45450 0.45889 0.46484 0.47571 0.48868 0.51884 0.53389 RFO step: Lambda=-1.27752104D-07. 1 2 3 0.00160396 0.00000804 0.00000000 0.00001265 0.00000989 0.00000989 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2.80381 1.87344 2.62587 2.65858 1.93491 1.92747 1.92710 2.68605 2.67882 2.86385 2.69651 2.68401 2.65655 2.07193 2.66560 2.07503 2.07520 2.06647 2.09896 2.08652 1.88338 2.13549 2.08680 2.06077 2.05455 2.05351 2.06419 2.05812 2.10798 2.11703 2.07778 2.12751 2.07789 2.11520 2.07802 2.08994 2.12511 2.08105 2.07703 2.09972 2.08949 2.09398 2.09033 2.07009 2.12276 1.97357 1.92745 1.79584 1.91932 1.95484 1.88822 0.84046 -1.31857 2.95266 -1.80590 1.83196 1.31810 -1.32723 3.13006 -0.01250 0.00581 -3.13675 -0.00305 3.13059 -3.13265 0.00099 0.00578 -3.13865 3.13531 -0.00911 1.01091 -3.10878 -1.00859 -2.11829 0.04521 2.14540 -3.13974 0.00051 0.00279 -3.14014 -3.14076 -0.00077 -0.00014 3.13985 -0.00117 -3.14142 -3.13475 0.00818 -0.00423 3.13901 3.14019 0.00024 -0.00004 0.00002 -0.00005 -0.00002 0.00001 0.00003 0.00003 0.00005 -0.00004 -0.00001 0.00003 -0.00002 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00001 -0.00004 0.00000 -0.00004 0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00005 0.00004 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 0.00041 0.00010 0.00010 0.00030 0.00029 0.00000 -0.00002 0.00003 -0.00007 -0.00008 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00006 -0.00001 -0.00039 0.00076 -0.00030 -0.00142 -0.00120 -0.00240 0.00001 0.00000 -0.00001 -0.00001 -0.00006 0.00008 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00008 -0.00005 -0.00004 -0.00007 0.00011 0.00002 0.00017 -0.00014 0.00001 -0.00008 0.00001 0.00340 0.00324 0.00323 -0.00572 0.00546 -0.00418 0.00701 -0.00077 -0.00041 -0.00231 -0.00196 0.00046 0.00021 0.00010 -0.00015 -0.00040 -0.00022 -0.00003 0.00014 0.00034 0.00058 0.00055 -0.00004 0.00020 0.00017 0.00002 -0.00022 -0.00033 -0.00057 0.00003 -0.00006 0.00039 0.00030 -0.00010 0.00014 0.00014 0.00039 -0.00002 0.00007 -0.00020 -0.00010 -0.00009 -0.00001 0.00021 -0.00010 -0.00003 0.00013 0.00014 0.00001 -0.00002 0.00000 0.00004 0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00005 -0.00027 0.00016 0.00011 -0.00069 -0.00068 -0.00072 0.00000 -0.00008 0.00008 -0.00004 0.00004 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00007 0.00009 -0.00004 -0.00007 0.00006 -0.00006 0.00012 0.00000 -0.00061 -0.00044 -0.00044 -0.00260 0.00192 -0.00241 0.00210 0.00061 0.00011 0.00043 -0.00007 -0.00058 -0.00015 -0.00037 0.00006 0.00036 0.00024 0.00014 0.00003 -0.00071 -0.00088 -0.00085 -0.00049 -0.00066 -0.00063 -0.00037 -0.00023 0.00012 0.00026 0.00017 0.00041 -0.00034 -0.00010 0.00035 0.00021 -0.00008 -0.00022 0.00010 -0.00015 0.00021 -0.00003 -0.00003 0.00000 0.00061 -0.00001 0.00007 0.00043 0.00043 0.00001 -0.00004 0.00003 -0.00003 -0.00007 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00004 -0.00067 0.00090 -0.00021 -0.00216 -0.00192 -0.00318 0.00001 -0.00008 0.00007 -0.00005 -0.00002 0.00007 -0.00003 -0.00001 0.00003 0.00003 0.00000 -0.00003 -0.00003 0.00005 -0.00003 -0.00006 -0.00015 0.00020 -0.00002 0.00010 -0.00007 -0.00005 0.00004 0.00001 0.00279 0.00280 0.00279 -0.00831 0.00737 -0.00658 0.00910 -0.00016 -0.00031 -0.00188 -0.00203 -0.00012 0.00007 -0.00027 -0.00009 -0.00004 0.00002 0.00011 0.00017 -0.00038 -0.00030 -0.00030 -0.00053 -0.00046 -0.00046 -0.00035 -0.00045 -0.00021 -0.00031 0.00020 0.00035 0.00005 0.00020 0.00025 0.00035 0.00006 0.00016 0.00007 -0.00008 0.00002 -0.00014 2.80378 1.87344 2.62649 2.65858 1.93498 1.92790 1.92753 2.68606 2.67878 2.86388 2.69649 2.68394 2.65656 2.07192 2.66561 2.07503 2.07521 2.06644 2.09895 2.08651 1.88342 2.13481 2.08771 2.06056 2.05239 2.05159 2.06102 2.05813 2.10790 2.11709 2.07773 2.12749 2.07796 2.11517 2.07802 2.08997 2.12513 2.08105 2.07700 2.09969 2.08954 2.09395 2.09027 2.06995 2.12296 1.97355 1.92755 1.79577 1.91927 1.95489 1.88822 0.84325 -1.31577 2.95545 -1.81421 1.83933 1.31153 -1.31813 3.12990 -0.01281 0.00393 -3.13878 -0.00317 3.13066 -3.13292 0.00090 0.00574 -3.13863 3.13542 -0.00894 1.01053 -3.10908 -1.00889 -2.11882 0.04475 2.14494 -3.14010 0.00005 0.00258 -3.14045 -3.14057 -0.00042 -0.00009 3.14005 -0.00092 -3.14107 -3.13469 0.00835 -0.00416 3.13893 3.14020 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000019 0.006880 0.001605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.196259e-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 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 18 3 5 17 19 20 6 7 10 8 9 8 11 9 12 13 14 15 16 1.4837 0.9914 1.3896 1.4069 1.0239 1.02 1.0198 1.4214 1.4176 1.5155 1.4269 1.4203 1.4058 1.0964 1.4106 1.0981 1.0982 1.0935 1.1107 1.1041 -DE/DX = 0.0|-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 = 0.0|-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 10 3 3 5 2 2 19 6 6 7 2 2 8 4 4 8 4 4 9 5 5 6 5 5 7 1 1 1 4 4 15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 18 5 17 17 19 20 20 7 10 10 8 9 9 8 11 11 9 12 12 6 13 13 7 14 14 4 15 16 15 16 16 107.9099 122.3544 119.5651 118.0732 117.7169 117.6576 118.2697 117.9215 120.7782 121.2967 119.0482 121.8974 119.0543 121.1918 119.062 119.7447 121.7595 119.2353 119.0049 120.3049 119.719 119.976 119.7672 118.6076 121.6252 113.0772 110.4348 102.894 109.9691 112.0043 108.1869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 18 18 18 5 5 17 17 3 3 17 17 7 7 10 10 6 6 10 10 6 6 6 7 7 7 2 2 9 9 2 2 8 8 4 4 11 11 4 4 12 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 10 10 10 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 4 15 16 19 20 19 20 8 9 8 9 8 11 8 11 9 12 9 12 1 15 16 1 15 16 6 13 6 13 7 14 7 14 5 13 5 13 5 14 5 48.155 -75.5485 169.1749 -103.4702 104.9635 75.5217 -76.0446 179.3394 -0.7163 0.3332 -179.7225 -0.1746 179.3696 -179.4877 0.0565 0.331 -179.8312 179.6403 -0.5219 57.9207 -178.1201 -57.7878 -121.369 2.5902 122.9225 -179.8941 0.0291 0.1599 -179.9168 -179.9526 -0.044 -0.0082 179.9003 -0.0669 -179.99 -179.608 0.4689 -0.2424 179.8519 179.9194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:6,7,8,9,10,4,5,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:20ONNC3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s2;s4;s4;s5s6;s5s7;s1s4;s6;s7;s8;s9;s10;s10;s2;s1;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.308839 0.000000 7.061833 1.375348 0.000000 2.378294 4.200118 5.061040 0.000000 4.939839 1.410318 2.433575 2.789800 0.000000 3.215719 3.705207 4.840951 1.394792 2.416190 0.000000 3.216234 3.705236 4.236622 1.394976 2.416064 2.416099 0.000000 4.439879 2.429453 3.686268 2.415844 1.395011 1.394863 2.789749 0.000000 4.440426 2.429525 2.846535 2.416137 1.394935 2.789981 1.394954 2.416118 0.000000 1.422369 5.691439 6.521174 1.491321 4.281120 2.499854 2.500037 3.781601 3.781877 0.000000 3.312633 4.574450 5.792483 2.161963 3.396316 1.086757 3.405577 2.147274 3.876680 2.718680 0.000000 3.313543 4.574931 4.875473 2.161788 3.396467 3.405351 1.086795 3.876494 2.147720 2.718301 4.311124 0.000000 5.243695 2.670701 4.025121 3.396034 2.162529 2.147171 3.876689 1.087001 3.405944 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4.057309 3.454857 2.189916 2.173665 3.911846 1.098151 3.449746 4.726536 2.498448 5.009895 0.000000 5.719428 2.697497 2.559322 3.466697 2.168051 3.919603 2.191618 3.438860 1.093531 4.747315 5.015987 2.516580 4.344989 0.000000 2.141462 6.258788 6.941089 2.163357 4.871143 3.464853 2.637001 4.626040 4.046071 1.110720 3.822566 2.374504 5.596104 4.740990 0.000000 2.037562 6.281582 7.222999 2.183967 4.902413 2.874657 3.311852 4.211992 4.531110 1.104140 2.796099 3.557989 4.965672 5.446575 1.793985 0.000000 6.918318 1.023910 2.093628 4.820693 2.093667 4.004583 4.541307 2.604378 3.378532 6.312894 4.704410 5.503916 2.386391 3.712637 6.915933 6.724727 0.000000 0.991380 6.229234 7.125384 2.599178 4.922933 3.187203 3.479876 4.330978 4.561018 2.022106 3.209004 3.719837 5.061703 5.412944 2.493946 2.860751 6.677438 0.000000 8.125148 2.071131 1.019971 5.723964 3.094423 5.491405 4.835442 4.337226 3.459652 7.190424 6.444086 5.423574 4.621470 3.018499 7.437954 7.664348 2.611368 7.873859 0.000000 7.884837 2.070346 1.019776 5.738727 3.102431 5.505446 4.846497 4.347968 3.467834 7.203934 6.456861 5.433448 4.630492 3.021342 7.459637 7.872443 2.613245 7.434536 1.750871 0.000000 4.0611524 0.6355989 0.5724834 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 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= 11019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 6.62D-04 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= 117 117 117 117 117 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -456.623260129608 -456.674192570980 -0.050932441372 -456.800759304271 -0.126566733291 -456.809552952313 -0.008793648042 -456.815222363663 -0.005669411350 -456.816126487877 -0.000904124214 -456.816138931308 -0.000012443431 -456.816141036098 -0.000002104790 -456.816160344220 -0.000019308122 -456.816160476065 -0.000000131845 -456.816160493357 -0.000000017292 -456.816160587303 -0.000000093946 -456.816160588663 -0.000000001360 -456.816160588695 -0.000000000032 -456.816160588696 -0.000000000001 -456.816160588702 -0.000000000006 -456.816160589 16 4.553240362044e+02 -2.074528650468e+03 6.582491640480e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27401543. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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. 1.90579010e+00 2.07086562e-01 -3.32338036e-01 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 -0.031565130 0.010967533 -0.024842799 -0.029759875 0.029001787 0.013961373 0.020275732 -0.016377703 -0.009186910 -0.015669593 0.001014982 0.012553496 0.034037738 -0.005236425 -0.000194756 0.006883554 0.008116533 -0.000194387 0.006197965 -0.001825505 -0.000121544 -0.005752528 0.017348424 -0.001988392 -0.005010314 -0.024395173 0.000295262 0.006589124 -0.001950153 0.017634300 -0.004883678 0.004059138 0.000130059 -0.003631471 -0.006027609 0.002445551 0.004410232 0.005979250 -0.000985913 0.008481088 0.000228124 -0.000725324 0.000165199 -0.007716336 0.009995099 -0.004357887 0.005217198 -0.002581325 -0.001456888 0.011064017 -0.003117874 0.006867743 -0.010017406 -0.009545643 0.008025226 -0.007127935 0.013415653 0.000153764 -0.012322739 -0.016945925 0.034037738 0.012264423 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -456.834761678828 -456.834774988638 -0.000013309809 -456.834774820097 0.000000168541 -456.834775321001 -0.000000500904 -456.834775334292 -0.000000013291 -456.834775340693 -0.000000006401 -456.834775340956 -0.000000000263 -456.834775340987 -0.000000000031 -456.834775340982 0.000000000005 -456.834775341 9 4.545698932695e+02 -2.055819094155e+03 6.494553055320e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27399464. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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. (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 -18.743207 -14.038162 -14.017065 -9.941475 -9.932217 -9.897288 -9.896459 -9.896055 -9.894113 -9.888895 -0.906584 -0.905170 -0.774246 -0.727834 -0.665882 -0.661544 -0.593984 -0.549876 -0.523706 -0.485322 -0.475302 -0.473112 -0.437715 -0.408413 -0.386295 -0.374843 -0.365518 -0.357500 -0.328889 -0.324050 -0.291917 -0.264898 -0.257478 -0.217740 -0.208391 -0.204759 -0.167223 -0.028606 -0.018855 0.051632 0.064805 0.069976 0.105126 0.106817 0.126114 0.141916 0.145845 0.147519 0.165121 0.167108 0.174771 0.184343 0.195041 0.216401 0.243294 0.250284 0.281498 0.298951 0.308677 0.318235 0.332476 0.339081 0.354101 0.360564 0.366195 0.375277 0.385025 0.398217 0.405185 0.421405 0.428127 0.440290 0.449702 0.460595 0.471705 0.495001 0.511924 0.543362 0.554240 0.569645 0.634036 0.645298 0.651738 0.658907 0.677304 0.709181 0.739904 0.758881 0.788354 0.838595 0.864817 0.909451 0.927894 0.939739 0.946253 0.962920 0.981687 1.017135 1.048281 1.052400 1.084250 1.121708 1.155048 1.189402 1.254342 1.270725 1.345007 1.448139 1.466232 1.624200 22.289370 22.538881 22.585608 22.604227 22.663136 22.715437 22.789295 31.399972 31.501980 41.487347 29.119318 22.048647 22.051366 15.957091 15.959219 15.955405 15.955196 15.955184 15.955459 15.955029 2.529233 1.991030 1.616161 1.787082 1.604536 1.724440 1.698389 1.402137 1.598708 1.507694 1.322270 1.284131 1.632030 1.317351 1.396324 1.340234 1.236304 1.342480 1.267623 1.402577 1.399588 1.714467 1.650915 1.178482 1.729033 2.122667 1.577147 1.352709 1.616914 1.639607 1.348957 1.442891 1.584679 1.246971 1.450586 1.326102 1.610626 1.557666 1.461158 1.308567 1.469697 1.325870 1.536203 1.102237 1.099070 1.690787 1.403751 1.307803 1.102291 1.832233 1.479110 1.352247 1.851425 2.126679 1.923936 1.511032 1.656231 1.847716 1.634551 1.893990 2.062484 1.611532 1.975518 2.568446 2.255637 1.992123 1.857759 1.986543 2.391382 2.150693 3.318880 1.893722 2.780868 2.149734 2.177022 2.157589 2.364672 2.438439 2.561346 2.919852 3.217578 3.118925 2.904697 2.943008 2.789680 3.050646 2.995732 2.887982 2.819896 2.856266 2.703089 2.685278 2.872923 2.589105 2.957244 2.834603 2.741948 3.503349 3.294988 4.679730 57.411996 57.411670 57.406818 57.398971 57.386388 57.397161 57.381759 80.083991 80.057581 105.853040 4.545698932695D+02 PT842.900S 2017-07-10T01:20:31.000+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 -0.424198 -0.440949 -0.497673 0.409211 0.456859 -0.375440 -0.367740 -0.433967 -0.377822 -0.480187 0.239275 0.236304 0.220911 0.274410 0.188918 0.210965 0.273399 0.338968 0.280750 0.268004 0.00000 -9.89729 -9.89646 -9.89605 -9.89411 -9.88889 -0.90658 -0.90517 -0.77425 -0.72783 -0.66588 -0.66154 -0.59398 -0.54988 -0.52371 -0.48532 -0.47530 -0.47311 -0.43772 -0.40841 -0.38629 -0.37484 -0.36552 -0.35750 -0.32889 -0.32405 -0.29192 -0.26490 -0.25748 -0.21774 -0.20839 -0.20476 -0.16722 -0.02861 -0.01886 0.05163 0.06481 0.06998 0.10513 0.10682 0.12611 0.14192 0.14584 0.14752 0.16512 0.16711 0.17477 0.18434 0.19504 0.21640 0.24329 0.25028 0.28150 0.29895 0.30868 0.31823 0.33248 0.33908 0.35410 0.36056 0.36619 0.37528 0.38502 0.39822 0.40519 0.42141 0.42813 0.44029 0.44970 0.46060 0.47170 0.49500 0.51192 0.54336 0.55424 0.56965 0.63404 0.64530 0.65174 0.65891 0.67730 0.70918 0.73990 0.75888 0.78835 0.83860 0.86482 0.90945 0.92789 0.93974 0.94625 0.96292 0.98169 1.01714 1.04828 1.05240 1.08425 1.12171 1.15505 1.18940 1.25434 1.27072 1.34501 1.44814 1.46623 1.62420 22.28937 22.53888 22.58561 22.60423 22.66314 22.71544 22.78929 31.39997 31.50198 41.48735 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 -18.74321 -14.03816 -14.01707 -9.94147 -9.93222 -9.89729 -9.89646 -9.89605 -9.89411 -9.88889 -0.90658 -0.90517 -0.77425 -0.72783 -0.66588 -0.66154 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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 1.13240 0.85946 0.94956 0.90627 1.19892 1.26856 0.95643 0.47125 0.49781 0.20643 1.15903 0.83139 0.80900 0.71681 0.91908 0.92989 1.26140 0.13574 0.15188 0.49019 1.15908 0.83158 0.81508 0.71612 1.04798 1.07925 0.98907 0.34178 0.38088 0.22589 1.17436 0.81410 0.75164 0.38929 0.89313 0.90237 0.80477 -0.12304 -0.21153 0.23115 1.17446 0.81407 0.77273 0.31224 0.82628 0.94550 0.78146 -0.07708 -0.18499 0.17733 1.17441 0.81406 0.75355 0.54335 0.92095 0.92609 0.75754 0.07921 0.12392 0.22806 1.17442 0.81405 0.75274 0.55070 0.91759 0.92485 0.75937 0.08237 0.16335 0.25994 1.17432 0.81416 0.74406 0.53624 0.91330 0.90592 0.81505 0.11729 0.12723 0.27404 1.17432 0.81415 0.74699 0.52452 0.92205 0.90933 0.80110 0.10398 0.12620 0.25250 1.17440 0.81418 0.74054 0.66588 0.85191 0.94886 0.79099 0.11364 0.23386 0.11621 0.51468 0.23879 0.51639 0.25875 0.51514 0.27246 0.51108 0.22851 0.51611 0.29425 0.51501 0.26709 0.49893 0.21740 0.48954 0.17726 0.49671 0.20055 0.49683 0.20031 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 -0.447101 -0.404409 -0.586718 0.373769 0.457987 -0.321135 -0.399389 -0.421591 -0.375150 -0.450458 0.246529 0.224858 0.212397 0.260412 0.189640 0.217902 0.283673 0.333193 0.302736 0.302856 0.00000 1.97937240e+00 -1.32911210e-01 -1.99154781e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0311 -0.3378 -0.5062 5.0677 -54.3706 -54.2430 -58.6441 4.5374 -3.1082 -0.1889 1.3819 1.5096 -2.8915 4.5374 -3.1082 -0.1889 140.0186 2.8030 -2.1266 4.9717 -16.6373 3.1449 -3.2846 -3.7527 0.2926 -3.9589 -1942.5046 -323.5775 -119.1299 22.8894 -19.0487 29.2209 15.0888 47.3406 32.7481 -353.5452 -287.9804 -83.5599 24.9561 -0.0834 1.1270 0 -456.8347753 7.967E-9 4.391E-5 1.0274364,1.1223524,-2.1497888,3.3734751,-2.3108999,-0.1404054 C01 [X(C7H10N2O1)] 1.9793724 -0.1329112 -0.1991548 @ -0.000009617 -0.000041744 0.000039879 0.000072791 -0.000012107 -0.000013647 -0.000201302 -0.000039623 0.000046135 -0.000005221 -0.000134241 0.000020256 0.000048091 -0.000060988 0.000016297 0.000061005 0.000050745 -0.000049857 0.000001545 0.000070098 -0.000000390 -0.000072485 0.000021365 0.000001010 -0.000031830 -0.000007435 -0.000002131 -0.000024442 0.000050346 -0.000032803 -0.000007399 0.000001845 0.000001307 -0.000001409 -0.000003107 0.000002630 0.000007623 0.000001323 0.000001678 0.000014784 0.000016308 0.000010599 -0.000004511 0.000001630 -0.000008922 0.000012940 0.000011448 0.000009197 -0.000022030 0.000020663 -0.000004797 0.000032747 0.000016126 -0.000014269 0.000066031 0.000022179 -0.000009538 0.000062692 0.000015168 -0.000012634 128.08769999999998 AuxInfo=1/0/N:6,7,8,9,10,4,5,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:20ONNC3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s2;s4;s4;s5s6;s5s7;s1s4;s6;s7;s8;s9;s10;s10;s2;s1;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000135538 EM64L-G09RevD.01 10-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:6,7,8,9,10,4,5,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:20ONNC3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s2;s4;s4;s5s6;s5s7;s1s4;s6;s7;s8;s9;s10;s10;s2;s1;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18256.inp" -scrdir="/scratch/" chk=000135538-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 000135538 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| 0.000161 0.000049 0.016724 0.004706 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.875687e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 494.9591234849 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:6,7,8,9,10,4,5,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:20ONNC3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s2;s4;s4;s5s6;s5s7;s1s4;s6;s7;s8;s9;s10;s10;s2;s1;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.499931 0.000000 7.460012 1.389553 0.000000 2.502162 4.268515 5.165581 0.000000 5.138185 1.406860 2.449993 2.862013 0.000000 3.092120 3.730959 4.905572 1.421396 2.456991 0.000000 3.616649 3.748803 4.310657 1.417571 2.448748 2.432469 0.000000 4.411718 2.442306 3.734551 2.462995 1.426934 1.405788 2.813701 0.000000 4.805138 2.471485 2.901195 2.470672 1.420316 2.826195 1.410575 2.453960 0.000000 1.483711 5.783909 6.653826 1.515484 4.377470 2.553750 2.556982 3.850750 3.861098 0.000000 2.931682 4.609981 5.868270 2.176359 3.449227 1.096416 3.426486 2.169742 3.922591 2.751033 0.000000 3.862614 4.634408 4.964280 2.176165 3.438468 3.429841 1.098057 3.911747 2.167377 2.761737 4.336499 0.000000 5.120672 2.668763 4.057310 3.454857 2.189917 2.173666 3.911846 1.098151 3.449746 4.726536 2.498448 5.009895 0.000000 5.719428 2.697497 2.559322 3.466698 2.168051 3.919604 2.191619 3.438861 1.093531 4.747315 5.015987 2.516580 4.344990 0.000000 2.141462 6.258787 6.941089 2.163357 4.871144 3.464853 2.637001 4.626041 4.046072 1.110720 3.822566 2.374504 5.596104 4.740991 0.000000 2.037562 6.281581 7.222998 2.183966 4.902413 2.874657 3.311851 4.211992 4.531110 1.104140 2.796099 3.557989 4.965671 5.446574 1.793984 0.000000 6.918318 1.023910 2.093627 4.820694 2.093667 4.004584 4.541307 2.604379 3.378532 6.312894 4.704410 5.503916 2.386392 3.712637 6.915934 6.724727 0.000000 0.991380 6.229234 7.125384 2.599178 4.922933 3.187203 3.479876 4.330978 4.561018 2.022106 3.209003 3.719837 5.061703 5.412944 2.493946 2.860751 6.677439 0.000000 8.125147 2.071131 1.019971 5.723964 3.094422 5.491405 4.835442 4.337226 3.459651 7.190423 6.444086 5.423573 4.621470 3.018498 7.437954 7.664347 2.611368 7.873859 0.000000 7.884837 2.070347 1.019776 5.738728 3.102431 5.505447 4.846497 4.347969 3.467834 7.203935 6.456862 5.433448 4.630493 3.021342 7.459638 7.872444 2.613245 7.434537 1.750872 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:6,7,8,9,10,4,5,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3/rA:20ONNC3C3C3C3C3C3CHHHHHHHHHH/rB:;s2;;s2;s4;s4;s5s6;s5s7;s1s4;s6;s7;s8;s9;s10;s10;s2;s1;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;; 4.0611524 0.6355989 0.5724834 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= 11019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 6.62D-04 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= 117 117 117 117 117 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -456.658072973546 -456.701939123565 -0.043866150019 -456.818157260445 -0.116218136880 -456.827757834119 -0.009600573675 -456.833714740608 -0.005956906489 -456.834736764364 -0.001022023756 -456.834753475734 -0.000016711370 -456.834756150328 -0.000002674593 -456.834748506569 0.000007643759 -456.834748516270 -0.000000009700 -456.834748624887 -0.000000108617 -456.834748663167 -0.000000038281 -456.834748666083 -0.000000002915 -456.834748666136 -0.000000000054 -456.834748666146 -0.000000000009 -456.834748666134 0.000000000011 -456.834748666 16 4.545700342047e+02 -2.055819319808e+03 6.494554134527e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27399664. IVT= 63430 IEndB= 63430 NGot= 402653184 MDV= 376232325 LenX= 376232325 LenY= 376217484 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27394619. 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= 3.04D+02 1.40D+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= 7.98D+01 1.48D+00. 60 vectors produced by pass 2 Test12= 4.87D-15 1.59D-09 XBig12= 3.90D-01 1.09D-01. 60 vectors produced by pass 3 Test12= 4.87D-15 1.59D-09 XBig12= 1.32D-04 1.53D-03. 36 vectors produced by pass 4 Test12= 4.87D-15 1.59D-09 XBig12= 1.52D-08 2.22D-05. 4 vectors produced by pass 5 Test12= 4.87D-15 1.59D-09 XBig12= 1.46D-12 1.58D-07. 1 vectors produced by pass 6 Test12= 4.87D-15 1.59D-09 XBig12= 4.10D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 281 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.283 1.083 91.635 -4.718 -0.786 52.790 256.318 0.966 184.569 -11.660 -2.325 79.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT465.500S 2017-07-10T01:23:02.000+02:00 -18.74320 -14.03816 -14.01706 -9.94147 -9.93222 -9.89728 -9.89646 -9.89605 -9.89411 -9.88889 -0.90658 -0.90517 -0.77424 -0.72783 -0.66588 -0.66154 -0.59398 -0.54988 -0.52371 -0.48532 -0.47530 -0.47311 -0.43771 -0.40841 -0.38629 -0.37484 -0.36552 -0.35750 -0.32889 -0.32405 -0.29192 -0.26490 -0.25748 -0.21774 -0.20839 -0.20475 -0.16723 -0.02861 -0.01886 0.05164 0.06481 0.06998 0.10512 0.10682 0.12611 0.14192 0.14585 0.14752 0.16512 0.16711 0.17477 0.18434 0.19505 0.21641 0.24332 0.25031 0.28147 0.29896 0.30865 0.31825 0.33250 0.33912 0.35411 0.36060 0.36618 0.37530 0.38503 0.39822 0.40520 0.42145 0.42818 0.44031 0.44971 0.46059 0.47170 0.49500 0.51192 0.54333 0.55423 0.56964 0.63403 0.64531 0.65174 0.65895 0.67732 0.70921 0.73990 0.75887 0.78836 0.83859 0.86482 0.90945 0.92789 0.93972 0.94625 0.96292 0.98168 1.01718 1.04826 1.05240 1.08425 1.12173 1.15504 1.18944 1.25434 1.27072 1.34503 1.44817 1.46621 1.62419 22.28937 22.53888 22.58561 22.60423 22.66314 22.71544 22.78930 31.39998 31.50198 41.48735 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 -0.447115 -0.404561 -0.586682 0.373852 0.458188 -0.321152 -0.399446 -0.421662 -0.375178 -0.450517 0.246527 0.224872 0.212459 0.260397 0.189673 0.217892 0.283693 0.333188 0.302724 0.302845 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 -0.113927 -0.120868 0.018887 0.373852 0.458188 -0.074624 -0.174573 -0.209203 -0.114781 -0.042952 0.00000 -1.98661010e+00 -6.42457362e-02 1.56914281e-01 1.42283464e+02 1.08260408e+00 9.16352784e+01 -4.71756764e+00 -7.85607964e-01 5.27900828e+01 -13.1185 -4.7509 -0.0008 -0.0007 -0.0005 7.9396 33.2399 74.4428 114.3098 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 33.0240 74.4305 114.3087 193.1905 203.6828 216.8379 258.8429 298.7981 356.1700 387.3361 410.8247 451.1172 519.0272 577.4998 601.0094 635.0540 718.0746 760.4035 816.6891 828.2945 843.8451 926.4195 942.3281 962.8932 967.9094 996.6960 1106.3800 1151.6731 1166.9910 1181.6882 1209.8952 1221.4144 1279.9251 1297.1417 1325.1753 1364.5968 1379.7382 1421.5212 1470.5914 1485.7073 1511.2566 1590.4817 1623.5417 1657.7393 2957.6399 3051.8420 3107.4276 3114.1916 3141.9989 3168.2558 3471.4354 3488.3721 3551.2946 3621.0270 3.7618 3.3314 4.9207 2.2046 1.4446 4.3834 1.1352 1.9870 1.8316 2.9731 3.0411 4.5325 2.5704 1.2525 3.2710 6.5677 3.4237 4.0906 1.5372 3.4270 1.6039 3.0958 1.6218 1.4358 1.5212 2.6978 1.3971 1.1406 1.8708 1.5290 1.1893 2.6571 1.2899 1.4051 2.4270 1.4750 2.2656 4.2594 1.1096 1.5100 2.9756 4.7343 3.6297 1.2809 1.0676 1.0955 1.0876 1.0894 1.0954 1.0933 1.0688 1.0465 1.0661 1.1085 0.0024 0.0109 0.0379 0.0485 0.0353 0.1214 0.0448 0.1045 0.1369 0.2628 0.3024 0.5435 0.4080 0.2461 0.6961 1.5606 1.0401 1.3936 0.6041 1.3853 0.6729 1.5654 0.8485 0.7843 0.8397 1.5790 1.0076 0.8913 1.5011 1.2580 1.0257 2.3355 1.2450 1.3929 2.5111 1.6183 2.5412 5.0712 1.4139 1.9638 4.0041 7.0561 5.6369 2.0740 5.5023 6.0114 6.1875 6.2248 6.3714 6.4659 7.5887 7.5027 7.9216 8.5633 1.6473 15.8800 7.4599 21.5080 305.9071 20.3676 81.9695 34.5972 101.7257 39.7221 0.8396 18.6329 6.0727 41.7012 25.4713 0.4756 7.1274 14.4769 37.0043 3.3018 42.0343 77.7869 20.1625 2.4456 2.1940 0.2163 14.2456 14.7756 42.1321 0.0884 2.7833 24.2785 10.5009 0.6105 38.7034 25.9808 45.6350 3.3854 2.4958 22.3548 109.7899 0.3136 96.8820 58.1885 78.5888 28.6902 22.5126 17.4922 15.0820 4.8113 15.5092 17.5312 3.6794 4.1530 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.06 0.23 -0.21 0.00 0.02 0.00 -0.04 0.05 -0.14 -0.01 -0.08 0.09 0.00 -0.01 0.03 0.03 -0.06 0.15 -0.04 -0.06 0.01 0.04 -0.03 0.13 -0.04 -0.02 -0.03 -0.01 -0.11 0.05 0.06 -0.08 0.22 -0.07 -0.07 -0.03 0.07 -0.02 0.18 -0.07 -0.01 -0.09 -0.01 -0.12 0.37 -0.08 -0.40 -0.12 0.03 0.03 0.03 0.15 0.46 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