Gaussian 09 GINC-KIMIK2151 CBGUSER 000153118 EM64L-G09RevD.01 1-Sep-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 80.0449 1 1 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:4.4/rA:15ONN4CCCHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s4;s4;s5;s5;s3;s3;s6;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9712.inp" -scrdir="/scratch/" chk=000153118.chk nprocshared=12 mem=21GB #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 000153118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 3 5 3 4 6 11 12 5 7 8 9 10 13 14 15 1.4373 1.4292 1.404 1.4552 1.457 1.0283 1.0292 1.5071 1.0937 1.0977 1.0936 1.0957 1.0958 1.0966 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 1 1 1 2 2 11 2 2 2 5 5 7 1 1 1 4 4 9 2 2 2 13 13 14 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 4 6 6 2 11 12 11 12 12 5 7 8 7 8 8 4 9 10 9 10 10 13 14 15 14 15 15 105.2842 103.6147 110.5004 112.4553 108.7838 109.6187 108.5329 110.0794 111.5808 108.2156 99.9557 113.2022 111.9016 112.3891 109.979 109.171 104.3054 109.5814 108.584 112.3333 112.4965 109.3535 110.4037 112.8603 110.184 108.1273 106.9366 108.1172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 3 4 4 4 6 6 6 3 3 3 6 6 6 3 3 3 4 4 4 2 2 2 7 7 7 8 8 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 3 3 3 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 2 11 12 4 9 10 1 11 12 1 11 12 5 7 8 5 7 8 13 14 15 13 14 15 1 9 10 1 9 10 1 9 10 -4.1326 -124.5449 117.453 -21.8558 -142.3155 98.2986 29.3489 149.4763 -90.3582 150.0217 -89.8509 30.3146 -40.9148 -160.6497 75.4736 -160.2556 80.0094 -43.8673 63.3177 -57.8186 -178.7849 178.5606 57.4243 -63.542 38.7674 157.3662 -78.7222 159.0936 -82.3077 41.6039 -79.0583 39.5405 163.4521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 100 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 15 15 15 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= 1485 NPrTT= 7413 LenC2= 1476 LenP2D= 5773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 5.78D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00238 0.00999 0.02161 0.03635 0.04613 0.05111 0.05636 0.06365 0.07030 0.07399 0.07895 0.08194 0.08947 0.09745 0.10511 0.11783 0.11809 0.14691 0.15994 0.16066 0.16281 0.18812 0.21533 0.22385 0.25677 0.27869 0.31283 0.33950 0.34133 0.34176 0.34282 0.34313 0.34524 0.35682 0.37786 0.41031 0.43211 0.45850 RFO step: Lambda=-4.00196867D-08. 1 2 0.00059687 0.00000027 0.00000032 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 3.20600 2.78941 2.63063 2.81919 2.82486 1.95654 1.95869 2.98029 2.08511 2.07601 2.08483 2.08390 2.08208 2.09088 2.07803 1.75404 1.81059 2.00283 2.06228 1.86744 1.72975 1.84470 1.99001 2.01716 1.97994 1.79604 1.91353 1.92350 1.93571 1.98597 1.90618 1.85997 1.91306 1.87655 1.94488 1.92123 1.94494 1.91168 1.96652 1.86810 1.92564 1.87779 1.91120 0.25088 -1.82064 2.40976 0.22792 -1.87890 2.28745 -0.64184 1.25196 -2.69046 1.63356 -2.75583 -0.41507 0.78146 -1.27918 2.90531 -1.45783 2.76472 0.66601 1.04939 -1.10105 3.08029 -3.08844 1.04430 -1.05754 -0.61785 1.46844 -2.64771 1.42713 -2.76977 -0.60274 -2.69877 -0.61248 1.55455 -0.00006 0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00008 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00053 0.00025 0.00010 -0.00001 0.00000 0.00002 0.00001 0.00036 -0.00006 0.00001 -0.00007 -0.00001 -0.00002 0.00001 0.00001 0.00014 0.00004 -0.00005 0.00015 0.00013 0.00014 -0.00018 -0.00005 0.00002 -0.00004 0.00007 0.00009 -0.00017 -0.00016 -0.00011 0.00027 -0.00008 -0.00023 -0.00010 0.00010 0.00008 0.00021 -0.00004 0.00004 0.00005 0.00010 -0.00002 -0.00014 0.00037 0.00031 0.00036 -0.00056 -0.00051 -0.00056 -0.00006 0.00016 0.00007 0.00013 0.00035 0.00026 -0.00036 -0.00025 -0.00054 -0.00044 -0.00033 -0.00061 0.00126 0.00113 0.00124 0.00141 0.00128 0.00139 0.00062 0.00035 0.00075 0.00069 0.00042 0.00082 0.00084 0.00057 0.00097 -0.00030 0.00005 0.00008 -0.00003 -0.00005 0.00002 0.00001 0.00005 0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00008 0.00000 -0.00003 -0.00008 0.00004 0.00008 0.00016 -0.00004 -0.00014 -0.00004 0.00002 0.00005 0.00003 -0.00002 -0.00005 -0.00002 -0.00005 0.00012 0.00004 -0.00009 -0.00001 0.00000 0.00001 0.00005 -0.00003 -0.00007 0.00001 0.00003 0.00003 0.00002 -0.00002 -0.00010 -0.00003 -0.00012 0.00003 0.00014 -0.00011 -0.00009 0.00002 -0.00023 -0.00012 -0.00013 -0.00015 -0.00003 -0.00004 -0.00006 0.00004 0.00008 0.00004 -0.00005 -0.00001 -0.00006 0.00014 0.00021 0.00013 0.00019 0.00026 0.00018 0.00011 0.00018 0.00010 -0.00083 0.00031 0.00018 -0.00004 -0.00005 0.00003 0.00001 0.00041 -0.00004 -0.00003 -0.00006 -0.00003 0.00000 0.00002 0.00001 0.00022 0.00004 -0.00008 0.00007 0.00017 0.00022 -0.00002 -0.00008 -0.00011 -0.00009 0.00009 0.00014 -0.00014 -0.00018 -0.00016 0.00025 -0.00013 -0.00011 -0.00007 0.00001 0.00007 0.00021 -0.00002 0.00009 0.00002 0.00004 -0.00002 -0.00011 0.00040 0.00033 0.00035 -0.00066 -0.00054 -0.00069 -0.00003 0.00030 -0.00005 0.00004 0.00037 0.00002 -0.00048 -0.00038 -0.00069 -0.00047 -0.00037 -0.00067 0.00130 0.00121 0.00128 0.00135 0.00126 0.00133 0.00076 0.00056 0.00088 0.00089 0.00068 0.00100 0.00095 0.00075 0.00107 3.20517 2.78972 2.63081 2.81915 2.82481 1.95658 1.95870 2.98071 2.08508 2.07598 2.08477 2.08388 2.08208 2.09091 2.07804 1.75426 1.81063 2.00276 2.06235 1.86761 1.72997 1.84467 1.98993 2.01705 1.97985 1.79613 1.91367 1.92336 1.93553 1.98581 1.90643 1.85984 1.91295 1.87648 1.94489 1.92130 1.94514 1.91166 1.96662 1.86812 1.92568 1.87777 1.91109 0.25128 -1.82031 2.41011 0.22726 -1.87944 2.28676 -0.64187 1.25226 -2.69051 1.63360 -2.75546 -0.41505 0.78098 -1.27956 2.90462 -1.45830 2.76435 0.66534 1.05070 -1.09984 3.08157 -3.08708 1.04557 -1.05621 -0.61709 1.46900 -2.64684 1.42802 -2.76908 -0.60173 -2.69782 -0.61173 1.55562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000015 0.002258 0.000597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.732074e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 3 5 3 4 6 11 12 5 7 8 9 10 13 14 15 1.6965 1.4761 1.3921 1.4919 1.4948 1.0354 1.0365 1.5771 1.1034 1.0986 1.1032 1.1028 1.1018 1.1064 1.0996 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 1 1 1 2 2 11 2 2 2 5 5 7 1 1 1 4 4 9 2 2 2 13 13 14 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 4 6 6 2 11 12 11 12 12 5 7 8 7 8 8 4 9 10 9 10 10 13 14 15 14 15 15 100.499 103.7391 114.754 118.1599 106.9966 99.1073 105.6934 114.019 115.5749 113.442 102.9055 109.6372 110.2083 110.9081 113.7876 109.2164 106.5682 109.61 107.5182 111.4337 110.0785 111.4367 109.5313 112.6736 107.0345 110.3312 107.5892 109.5037 -DE/DX = 0.0|-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 5 5 5 3 3 3 4 4 4 6 6 6 3 3 3 6 6 6 3 3 3 4 4 4 2 2 2 7 7 7 8 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 3 3 3 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 2 11 12 4 9 10 1 11 12 1 11 12 5 7 8 5 7 8 13 14 15 13 14 15 1 9 10 1 9 10 1 9 14.3745 -104.3151 138.0692 13.0589 -107.6533 131.0611 -36.7747 71.7321 -154.1522 93.5958 -157.8974 -23.7817 44.7744 -73.2914 166.4619 -83.5276 158.4066 38.1598 60.1259 -63.0857 176.4878 -176.9543 59.8341 -60.5925 -35.4 84.1356 -151.7029 81.7685 -158.6959 -34.5343 -154.6281 -35.0925 -DE/DX = 0.0|-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 80.0449 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:4.4/rA:15ONN4CCCHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s4;s4;s5;s5;s3;s3;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 2.310129 0.000000 1.437276 1.404046 0.000000 2.319128 1.455247 2.247445 0.000000 1.429224 2.268770 2.278473 1.507063 0.000000 3.547122 1.457032 2.350997 2.420841 3.597584 0.000000 3.277362 2.137311 3.220985 1.093718 2.173274 2.884575 0.000000 2.726983 2.124750 2.649767 1.097746 2.146347 2.595288 1.786004 0.000000 2.070364 3.237534 3.158165 2.172525 1.093633 4.433358 2.691492 2.399480 0.000000 2.059482 2.693517 2.840861 2.176128 1.095723 4.117121 2.450653 3.063970 1.786303 0.000000 2.028672 2.004991 1.028260 3.113645 3.002623 2.815892 3.967312 3.645166 3.945308 3.277958 0.000000 2.016270 2.023261 1.029193 2.729382 2.945840 2.404302 3.766676 2.724533 3.615552 3.709345 1.666786 0.000000 4.031742 2.106411 2.646483 3.370591 4.344926 1.095794 3.850896 3.626778 5.265944 4.753890 2.724022 2.657072 0.000000 3.731346 2.137023 2.640934 2.704554 3.878958 1.096589 3.310289 2.413664 4.521048 4.624022 3.282520 2.272069 1.775106 0.000000 4.350906 2.103575 3.302318 2.711163 4.083590 1.095651 2.750344 2.920010 4.875458 4.483624 3.758050 3.460769 1.760886 1.774877 0.000000 7.1128990 3.3475671 2.4859559 -10.10912 -1.29673 -1.13033 -1.02054 -0.87734 -0.82384 -0.81349 -0.77918 -0.70831 -0.66078 -0.63283 -0.60637 -0.59008 -0.56659 -0.55608 -0.53017 -0.51122 -0.44372 -0.41141 -0.23308 -0.17373 -0.13811 -0.12552 -0.10758 -0.07318 -0.06067 -0.04823 -0.02947 -0.00542 -0.00389 0.00396 0.00853 0.03503 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|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 1.13260 0.85898 0.97956 0.90260 0.85488 1.08624 1.41630 0.19144 0.23336 0.44406 1.15951 0.83057 0.86210 0.73641 0.92004 0.80878 1.26327 0.03834 0.01638 0.36222 1.15941 0.83082 0.86590 0.76968 0.91034 1.03966 1.10246 0.12793 0.18804 0.30865 1.17423 0.81416 0.74063 0.62723 0.83854 0.89445 0.95404 0.02875 0.12190 0.20642 1.17429 0.81416 0.75530 0.61307 0.95521 0.67157 1.01733 0.08399 0.03100 0.21376 1.17418 0.81434 0.73564 0.71227 0.78785 0.99957 0.94027 0.06286 0.25986 0.17094 0.50465 0.17983 0.51379 0.23213 0.50683 0.20777 0.51263 0.20755 0.47848 0.07209 0.48634 0.12249 0.51001 0.21681 0.51127 0.25620 0.50289 0.18991 1.9458 -1.1184 1.1060 2.5020 -27.0258 -23.5495 -34.0467 -4.3840 1.6996 0.5986 1.1815 4.6579 -5.8394 -4.3840 1.6996 0.5986 3.5496 -10.4238 0.2823 1.2284 7.4179 -1.1028 -4.1317 -3.2394 -3.6624 -0.8556 -342.6397 -145.7600 -60.8934 -4.7223 -8.4069 2.9896 1.0353 0.6742 -0.5774 -90.4529 -74.5249 -34.4915 1.3413 -3.9790 -1.0730 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0449 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:4.4/rA:15ONN4CCCHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s4;s4;s5;s5;s3;s3;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 2.489343 0.000000 1.696540 1.392069 0.000000 2.448217 1.491851 2.269348 0.000000 1.476092 2.400801 2.443304 1.577104 0.000000 3.327336 1.494849 2.432098 2.562246 3.184896 0.000000 2.892608 2.132953 2.628870 1.103394 2.224132 3.458196 0.000000 3.397266 2.136530 3.232758 1.098577 2.256498 2.702408 1.795072 0.000000 2.118746 2.866375 3.091983 2.230700 1.103242 3.127191 3.118554 2.499693 0.000000 2.091616 3.328457 3.267347 2.213020 1.102755 4.250721 2.428211 2.793502 1.822768 0.000000 2.122798 2.045273 1.035357 2.614323 2.901663 3.326688 2.526253 3.658977 3.775037 3.449405 0.000000 2.214464 2.063472 1.036492 3.197771 3.209522 2.544108 3.652785 4.062198 3.638384 4.095944 1.732083 0.000000 3.901709 2.133020 2.711462 3.482333 4.086218 1.101788 4.238779 3.726515 4.085204 5.158523 3.544405 2.450556 0.000000 3.135324 2.175764 2.782674 2.883664 2.967557 1.106447 3.923410 2.997539 2.570651 4.054023 3.789137 2.788817 1.812535 0.000000 4.186890 2.099262 3.334105 2.798749 3.716605 1.099648 3.649840 2.513668 3.589233 4.695268 4.108736 3.584682 1.776350 1.801635 0.000000 5.3836067 3.3358026 2.7270840 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= 78 78 78 78 78 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1485 NPrTT= 7413 LenC2= 1476 LenP2D= 5735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 6.32D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 78 78 78 78 78 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -303.584186983783 -303.600641354388 -0.016454370605 -303.681914961081 -0.081273606694 -303.685248152028 -0.003333190947 -303.687337928332 -0.002089776304 -303.687496091145 -0.000158162813 -303.687503868025 -0.000007776880 -303.687504365951 -0.000000497927 -303.687529381314 -0.000025015363 -303.687529416925 -0.000000035611 -303.687529414223 0.000000002702 -303.687529421482 -0.000000007259 -303.687529421785 -0.000000000303 -303.687529421790 -0.000000000005 -303.687529421795 -0.000000000005 -303.687529422 15 3.030794224744e+02 -1.253496306632e+03 3.694012245458e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684969. IVT= 38236 IEndB= 38236 NGot= 2818572288 MDV= 2813786232 LenX= 2813786232 LenY= 2813779707 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.65520773e-01 -4.40005950e-01 4.35136978e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 7 7 6 6 6 1 1 1 1 1 1 1 1 1 -0.025915932 -0.038796564 0.014521947 0.031878903 0.036046678 -0.022714616 0.006526556 -0.038217604 0.000770357 -0.014574453 0.019051512 0.005059055 -0.017634310 0.045163065 -0.015511253 0.021578769 -0.009213822 -0.006162088 0.003883520 0.000194355 -0.004158778 0.003461594 0.003191797 0.010097474 -0.004743335 -0.003421483 0.004687651 -0.000613250 0.002516170 -0.004561687 -0.004380915 -0.007956433 -0.010079311 -0.002115231 -0.009175378 0.021254399 0.004497036 -0.002509929 -0.003140488 -0.000491410 0.000808895 0.012562738 -0.001357543 0.002318742 -0.002625400 0.045163065 0.016109181 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -303.716222186254 -303.716234322708 -0.000012136454 -303.716233474421 0.000000848287 -303.716234370365 -0.000000895944 -303.716234401959 -0.000000031594 -303.716234404620 -0.000000002661 -303.716234404768 -0.000000000148 -303.716234404773 -0.000000000005 -303.716234404776 -0.000000000003 -303.716234405 9 3.023528855054e+02 -1.236908725764e+03 3.619130956527e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684969. IVT= 38236 IEndB= 38236 NGot= 2818572288 MDV= 2813786232 LenX= 2813786232 LenY= 2813779707 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= 3081 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 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 -18.987800 -14.354538 -14.285526 -10.141146 -10.131766 -10.118472 -1.213336 -1.083899 -0.993890 -0.879199 -0.811441 -0.772966 -0.741129 -0.680883 -0.660983 -0.607597 -0.598872 -0.568793 -0.562149 -0.550968 -0.530358 -0.506214 -0.434748 -0.409754 -0.293045 -0.169853 -0.140532 -0.129856 -0.111729 -0.080177 -0.065262 -0.060698 -0.041149 -0.022792 -0.017793 -0.001972 0.006617 0.026962 0.058068 0.078838 0.098452 0.102910 0.140786 0.149678 0.162321 0.180448 0.200102 0.210733 0.236179 0.274686 0.358151 0.434977 0.447676 0.496137 0.552284 0.564659 0.631006 0.634533 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-0.00075 -0.00003 0.00017 -0.00054 -0.00069 0.00017 0.00373 0.00268 0.00086 0.00706 0.00379 -0.01312 -0.00517 -0.00376 0.01799 0.01736 0.04425 -0.00438 0.09380 -0.04121 0.11539 -0.02232 -0.01909 0.03993 -0.01208 0.03491 -0.40981 -0.17271 0.04202 -0.06707 -0.11904 0.44444 -0.25118 -1.06627 -0.48548 -0.24025 -0.90014 1.60447 -0.09565 -0.46406 -0.14338 -0.15968 -0.43515 0.17540 0.18497 -0.08872 -0.29497 0.35496 -0.08998 -0.17040 -1.00314 0.11232 0.83022 -0.22982 0.45372 -0.30860 -0.03067 -0.48559 -0.19368 -1.16335 0.01478 0.88093 -0.27122 -0.22527 2.07126 0.70170 -0.59951 0.73537 -0.43104 -0.38679 0.02623 0.39662 0.15010 -0.03998 -0.13899 0.09659 0.00755 0.04007 0.00425 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 H 1S 2S 8 H 1S 2S 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 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 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 H 1S|2S|8 H 1S|2S|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 1.13286 0.85881 0.99434 0.92523 0.94280 1.02946 1.27831 0.30264 0.27670 0.42423 1.15953 0.83072 0.85983 0.71412 0.99113 0.84146 1.12676 0.14397 0.03805 0.26216 1.15954 0.83077 0.86510 0.80221 0.94371 0.99925 1.05351 0.24741 0.18181 0.29031 1.17438 0.81413 0.74656 0.65759 0.79609 0.87103 0.95881 0.08732 0.11753 0.20181 1.17441 0.81426 0.75318 0.61510 0.93459 0.69746 0.96111 0.15665 0.02964 0.17574 1.17425 0.81435 0.73838 0.71585 0.87695 0.99493 0.82284 0.12778 0.23494 0.09855 0.50784 0.19606 0.50494 0.19442 0.51061 0.23186 0.50290 0.20885 0.47320 0.08828 0.47217 0.10155 0.50543 0.22283 0.50444 0.22222 0.50311 0.20632 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C H H H H H H H H H -0.165383 0.032274 -0.373623 -0.425250 -0.312128 -0.598839 0.296104 0.300634 0.257526 0.288249 0.438514 0.426280 0.271733 0.273344 0.290565 1.00000 1.01771441e+00 -1.74144460e-01 -3.95920500e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5868 -0.4426 -1.0063 2.8107 -29.1734 -24.3151 -29.8557 -5.0081 3.6494 3.3506 -1.3920 3.4663 -2.0743 -5.0081 3.6494 3.3506 -4.1341 -8.8299 -7.4153 2.7408 5.4947 6.4925 -6.2203 -2.6991 -6.7375 -0.5671 -298.8149 -147.4642 -98.4823 -9.1277 1.7930 -3.2875 2.0894 -7.0785 3.1597 -79.5484 -76.4333 -44.6566 0.4443 -1.0899 0.1299 0 -303.7162344 3.048E-9 3.451E-5 -1.0349489,2.5771401,-1.5421912,-3.7234127,2.7132265,2.4911149 C01 [X(C3H9N2O1)] 0.8004349 -0.1134449 -0.4295625 @ 0.000066630 -0.000056835 -0.000055945 0.000005400 0.000009633 0.000011181 -0.000068753 0.000003212 0.000049858 0.000091013 0.000046041 -0.000067196 -0.000088684 0.000046156 0.000083395 -0.000011829 0.000000327 -0.000029261 -0.000021968 -0.000003181 0.000015145 0.000000280 -0.000014833 0.000021224 0.000011718 -0.000009865 -0.000001880 0.000000949 -0.000014218 0.000002665 -0.000009153 0.000001289 -0.000009706 0.000007594 0.000000839 -0.000010805 0.000004929 -0.000003015 -0.000008585 0.000010437 -0.000005935 0.000002445 0.000001436 0.000000385 -0.000002535 80.0449 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:4.4/rA:15ONN4CCCHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s4;s4;s5;s5;s3;s3;s6;s6;s6;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000153118 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C3H9N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 80.0449 1 1 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:4.4/rA:15ONN4CCCHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s4;s4;s5;s5;s3;s3;s6;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22820.inp" -scrdir="/scratch/" chk=000153118-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 000153118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 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 (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| 0.000142 0.000037 0.011384 0.002937 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.211884e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 268.9264963436 78 180 78 24 24 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0449 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:4.4/rA:15ONN4CCCHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s4;s4;s5;s5;s3;s3;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 2.489343 0.000000 1.696540 1.392070 0.000000 2.448217 1.491851 2.269348 0.000000 1.476092 2.400802 2.443305 1.577104 0.000000 3.327336 1.494849 2.432098 2.562246 3.184896 0.000000 2.892608 2.132954 2.628871 1.103395 2.224132 3.458197 0.000000 3.397266 2.136530 3.232758 1.098577 2.256497 2.702408 1.795072 0.000000 2.118746 2.866375 3.091983 2.230700 1.103241 3.127191 3.118554 2.499692 0.000000 2.091616 3.328457 3.267347 2.213019 1.102755 4.250721 2.428210 2.793501 1.822768 0.000000 2.122799 2.045274 1.035357 2.614323 2.901664 3.326688 2.526253 3.658978 3.775037 3.449405 0.000000 2.214464 2.063472 1.036492 3.197771 3.209523 2.544108 3.652786 4.062199 3.638383 4.095944 1.732084 0.000000 3.901708 2.133019 2.711462 3.482333 4.086218 1.101788 4.238779 3.726514 4.085203 5.158522 3.544405 2.450557 0.000000 3.135325 2.175763 2.782674 2.883664 2.967557 1.106447 3.923411 2.997539 2.570652 4.054024 3.789137 2.788817 1.812535 0.000000 4.186890 2.099261 3.334105 2.798750 3.716605 1.099648 3.649841 2.513669 3.589233 4.695268 4.108736 3.584682 1.776349 1.801635 0.000000 C3H9N2O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0449 AuxInfo=1/0/N:6,4,5,3,2,1/CRV:4.4/rA:15ONN4CCCHHHHHHHHH/rB:;s1s2;s2;s1s4;s2;s4;s4;s5;s5;s3;s3;s6;s6;s6;/rC:;;;;;;;;;;;;;;; 5.3836064 3.3358022 2.7270836 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= 1485 NPrTT= 7413 LenC2= 1476 LenP2D= 5735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 6.32D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 78 78 78 78 78 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -303.606348128977 -303.574054060225 0.032294068752 -303.668678269771 -0.094624209546 -303.637621442189 0.031056827582 -303.704632166458 -0.067010724269 -303.716081142249 -0.011448975792 -303.716214083914 -0.000132941665 -303.716231085338 -0.000017001424 -303.716231780692 -0.000000695354 -303.716222637496 0.000009143196 -303.716222692778 -0.000000055282 -303.716222674371 0.000000018407 -303.716222697168 -0.000000022797 -303.716222706981 -0.000000009813 -303.716222707123 -0.000000000142 -303.716222707137 -0.000000000015 -303.716222707137 0.000000000000 -303.716222707 17 3.023529348202e+02 -1.236908797640e+03 3.619131437692e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5684633. IVT= 37900 IEndB= 37900 NGot= 402653184 MDV= 397867464 LenX= 397867464 LenY= 397860939 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= 3081 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5676692. 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 2.70D-15 2.08D-09 XBig12= 1.24D+02 8.90D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.70D-15 2.08D-09 XBig12= 9.52D+01 1.97D+00. 45 vectors produced by pass 2 Test12= 2.70D-15 2.08D-09 XBig12= 8.14D-02 3.68D-02. 45 vectors produced by pass 3 Test12= 2.70D-15 2.08D-09 XBig12= 6.82D-06 2.84D-04. 17 vectors produced by pass 4 Test12= 2.70D-15 2.08D-09 XBig12= 2.49D-10 2.08D-06. 2 vectors produced by pass 5 Test12= 2.70D-15 2.08D-09 XBig12= 3.46D-15 6.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 199 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 49.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 57.844 0.142 49.402 2.360 0.039 41.219 118.444 -13.122 88.697 21.186 -4.857 70.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT185.800S Fri Sep 1 12:33:37 2017 -18.98779 -14.35454 -14.28553 -10.14115 -10.13176 -10.11847 -1.21334 -1.08390 -0.99389 -0.87920 -0.81144 -0.77297 -0.74113 -0.68088 -0.66098 -0.60760 -0.59887 -0.56879 -0.56215 -0.55097 -0.53036 -0.50621 -0.43475 -0.40975 -0.29304 -0.16985 -0.14053 -0.12985 -0.11173 -0.08018 -0.06527 -0.06070 -0.04114 -0.02280 -0.01778 -0.00197 0.00662 0.02697 0.05807 0.07885 0.09847 0.10291 0.14079 0.14969 0.16232 0.18045 0.20011 0.21073 0.23621 0.27470 0.35814 0.43497 0.44768 0.49615 0.55228 0.56465 0.63101 0.63453 0.69659 0.73056 0.76543 0.79222 0.84309 0.89741 0.90401 0.92477 0.95834 0.98486 1.09423 1.09712 1.20925 1.54468 22.27787 22.35484 22.40143 31.11444 31.23792 41.27585 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C H H H H H H H H H -0.165395 0.032253 -0.373624 -0.425293 -0.312062 -0.598781 0.296096 0.300652 0.257518 0.288233 0.438510 0.426277 0.271723 0.273334 0.290558 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O N N C C C -0.165395 0.032253 0.491164 0.171455 0.233689 0.236834 1.00000 7.55833001e-01 1.68096102e-01 4.88374391e-01 5.78439342e+01 1.42048342e-01 4.94023680e+01 2.35989011e+00 3.93750251e-02 4.12187392e+01 -30.8279 -16.8941 0.0010 0.0010 0.0011 9.0234 136.8973 153.6514 182.0192 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 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 136.8205 153.6261 181.9112 337.2594 392.4171 459.7089 623.4677 638.8108 776.3473 853.6891 885.4963 897.5207 938.5028 987.3398 1064.7203 1082.7411 1112.2264 1133.0555 1156.9644 1197.6768 1262.1157 1296.8623 1311.0783 1360.7694 1441.2850 1464.2336 1464.8081 1476.6638 1481.9790 1637.3217 2994.4221 3026.4126 3048.0660 3104.3520 3107.3405 3140.7910 3149.6569 3350.7428 3461.8409 3.2035 1.1117 2.2944 3.9211 2.1676 2.6074 3.0186 5.2164 2.8736 3.2325 1.8287 2.3400 1.9179 2.3031 2.2285 1.4174 1.3624 1.2601 1.2491 1.1410 1.9602 1.1987 1.2409 1.7597 1.1584 1.0582 1.0680 1.0504 1.0812 1.0948 1.0384 1.0559 1.0660 1.1007 1.1097 1.1021 1.1050 1.0479 1.1057 0.0353 0.0155 0.0447 0.2628 0.1967 0.3247 0.6913 1.2542 1.0204 1.3880 0.8448 1.1106 0.9953 1.3228 1.4884 0.9790 0.9930 0.9532 0.9851 0.9643 1.8397 1.1879 1.2567 1.9199 1.4178 1.3368 1.3502 1.3495 1.3991 1.7292 5.4859 5.6980 5.8349 6.2496 6.3128 6.4054 6.4588 6.9320 7.8071 16.7479 1.7539 2.7619 106.6332 3.4971 13.0699 37.4725 9.8611 4.4737 2.9747 9.6386 0.6415 2.9698 14.1849 29.9678 3.8947 3.4550 1.9108 10.4996 31.1096 11.2547 1.5942 16.8598 0.2224 15.2429 38.6761 7.0466 33.1692 8.5581 77.4360 5.4089 9.9373 2.2374 1.3224 10.1281 1.0146 0.6039 80.6771 94.9271 8 7 7 6 6 6 1 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