Gaussian 09 GINC-KIMIK2028 CBGUSER 000149340 EM64L-G09RevD.01 30-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 174.09319999999997 0 1 AuxInfo=1/0/N:13,11,8,12,10,7,9,5,4,6,1,2,3/E:(12,13)/CRV:5.3,6.3,7.3,8.2,12.1,13.1/rA:24OO1O1NN2NC3CC3C3CCCHHHHHHHHHHH/rB:;;;;s2s3;s4s5;s7;s4s6;s5s9;s4;s1s8;s10;s8;s8;s11;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19270.inp" -scrdir="/scratch/" chk=000149340.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 000149340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R21 R22 R23 R24 1 1 2 3 4 4 4 5 5 6 7 8 8 8 9 10 11 11 11 12 12 13 13 13 12 24 6 6 7 9 11 7 10 9 8 12 14 15 10 13 16 17 18 19 20 21 22 23 1.4218 0.9724 1.2647 1.2647 1.3673 1.3664 1.446 1.3146 1.3724 1.3999 1.4773 1.5372 1.0941 1.0987 1.375 1.4724 1.0931 1.0932 1.0896 1.0944 1.0944 1.0944 1.0949 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 A37 A38 A39 A40 A41 12 7 7 9 7 2 2 3 4 4 5 7 7 7 12 12 14 4 4 6 5 5 9 4 4 4 16 16 17 1 1 1 8 8 19 10 10 10 21 21 22 1 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 24 9 11 11 10 3 9 9 5 8 8 12 14 15 14 15 15 6 10 10 9 13 13 16 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 107.5553 107.4423 126.0226 126.5351 104.7563 120.4341 119.7753 119.7907 111.7972 122.2664 125.9364 113.455 112.567 106.9945 110.3542 107.7835 105.1701 123.4841 104.8391 131.6767 111.1651 120.213 128.6218 108.8008 108.8953 111.5598 112.0037 108.5514 107.0526 109.3983 108.1236 108.7058 111.2093 110.7751 108.5545 110.8482 110.9535 110.8519 107.68 108.7046 107.6789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D42 D43 D44 D45 D46 D47 D48 D49 D50 24 24 24 9 9 11 11 7 7 11 11 7 7 7 9 9 9 10 10 7 7 2 2 3 3 4 4 4 5 5 5 7 7 7 14 14 14 15 15 15 4 4 6 6 5 5 5 9 9 9 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 7 7 7 7 9 9 9 9 11 11 11 11 11 11 7 7 10 10 9 9 9 9 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 8 19 20 5 8 5 8 6 10 6 10 16 17 18 16 17 18 4 8 9 13 4 10 4 10 12 14 15 12 14 15 1 19 20 1 19 20 1 19 20 5 13 5 13 21 22 23 21 22 23 60.3512 -178.3954 -60.7296 -0.0079 -179.9635 179.9523 -0.0033 179.8918 -0.0148 -0.0682 -179.9748 115.8204 -121.8455 -3.9078 -64.2268 58.1073 176.045 0.027 179.9806 -0.0369 -179.9449 -179.8755 0.0037 0.0979 179.9771 89.9459 -36.2751 -151.3205 -90.0031 143.7759 28.7304 58.709 -60.6576 178.5266 -173.9072 66.7262 -54.0896 -59.5695 -178.9361 60.248 0.0323 179.9306 -179.8634 0.0348 -119.7433 -0.1512 119.4418 60.3664 179.9585 -60.4484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4740 LenP2D= 16430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.47D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00180 0.00295 0.00551 0.01044 0.01450 0.01737 0.01802 0.01921 0.02605 0.03369 0.04286 0.04797 0.05656 0.06062 0.06900 0.07450 0.07506 0.07661 0.08020 0.08913 0.09904 0.11110 0.12686 0.14822 0.15833 0.15967 0.16061 0.16151 0.16272 0.16498 0.20198 0.21068 0.22641 0.24587 0.24916 0.25014 0.25195 0.26378 0.28872 0.29616 0.32845 0.34032 0.34225 0.34255 0.34309 0.34350 0.34404 0.34423 0.34757 0.35213 0.35328 0.36361 0.38927 0.40083 0.42364 0.43959 0.46869 0.48304 0.49645 0.54198 0.57666 0.58439 0.59901 0.78040 0.94203 RFO step: Lambda=-5.04419884D-08. 1 2 3 0.00130251 0.00000221 0.00000000 0.00000214 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A34 A35 A36 A37 A38 A39 A40 A41 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.74980 1.89892 2.45420 2.46427 2.61642 2.67580 2.79163 2.58783 2.62129 2.69333 2.84191 2.93764 2.09354 2.09522 2.67403 2.82595 2.07843 2.07986 2.07929 2.10056 2.08412 2.08691 2.08097 2.08707 1.83851 1.85216 2.19494 2.23587 1.87564 2.15669 2.04980 2.07669 1.93634 2.19368 2.15303 1.93766 1.93377 1.91381 1.90847 1.89477 1.87385 2.16905 1.87365 2.24044 1.88696 2.13355 2.26267 1.92592 1.93250 1.88932 1.88430 1.91299 1.91895 1.95773 1.94564 1.85365 1.90480 1.90425 1.89598 1.94165 1.90825 1.94231 1.91186 1.84691 1.91195 -1.04911 1.09299 -3.12798 0.00708 3.13182 -3.11404 0.01070 3.12626 -0.00504 -0.03644 3.11544 2.16012 -2.03791 0.06673 -0.95649 1.12868 -3.04987 -0.00631 -3.13152 0.00291 -3.13767 3.11774 -0.03638 -0.02702 3.10204 2.87093 0.74673 -1.31860 -0.28950 -2.41370 1.80415 1.03244 -1.13258 3.08134 -3.11182 1.00634 -1.06292 -1.07251 3.04565 0.97639 0.00137 -3.14133 -3.12937 0.01111 -2.10258 0.01130 2.12571 1.04026 -3.12905 -1.01463 0.00006 0.00001 -0.00006 -0.00003 -0.00004 -0.00004 0.00000 -0.00003 0.00001 -0.00004 -0.00002 -0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00030 -0.00012 0.00003 0.00003 0.00020 -0.00001 -0.00002 -0.00007 0.00015 0.00022 0.00000 -0.00026 0.00004 -0.00001 -0.00007 0.00002 0.00005 -0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00015 -0.00006 0.00000 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00009 0.00011 -0.00010 0.00012 -0.00008 0.00004 -0.00005 0.00006 -0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00004 -0.00006 -0.00008 0.00009 -0.00027 0.00001 -0.00024 0.00026 0.00016 0.00009 -0.00004 0.00001 0.00007 -0.00014 -0.00001 0.00011 -0.00003 0.00011 0.00008 -0.00013 -0.00011 0.00034 0.00036 0.00025 0.00005 -0.00023 -0.00043 -0.00007 -0.00014 0.00002 0.00050 0.00043 0.00059 0.00016 0.00013 -0.00012 -0.00015 -0.00108 -0.00083 -0.00113 -0.00088 -0.00033 -0.00049 -0.00054 -0.00030 -0.00046 -0.00052 0.00020 0.00020 -0.00015 0.00036 0.00036 0.00001 0.00043 0.00043 0.00008 0.00004 0.00008 -0.00017 -0.00013 0.00257 0.00237 0.00256 0.00253 0.00233 0.00252 0.00003 0.00008 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00007 0.00005 0.00008 -0.00004 -0.00006 0.00010 -0.00006 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00004 0.00007 -0.00009 0.00001 0.00007 -0.00005 -0.00002 -0.00001 -0.00002 0.00000 -0.00006 0.00000 0.00009 0.00007 0.00015 0.00008 -0.00001 0.00013 0.00022 0.00036 -0.00010 -0.00010 -0.00033 -0.00033 -0.00040 -0.00040 -0.00038 -0.00012 -0.00012 -0.00010 0.00012 -0.00002 -0.00018 0.00001 -0.00038 -0.00037 -0.00044 -0.00044 0.00000 -0.00016 -0.00006 0.00016 0.00000 0.00009 -0.00003 -0.00002 -0.00001 0.00004 0.00006 0.00007 0.00003 0.00005 0.00006 0.00017 -0.00004 0.00017 -0.00004 0.00133 0.00123 0.00134 0.00156 0.00146 0.00157 0.00034 -0.00004 0.00001 0.00002 0.00017 -0.00003 -0.00003 -0.00009 0.00013 0.00023 0.00000 -0.00019 0.00004 -0.00002 -0.00006 0.00001 0.00005 -0.00003 0.00001 -0.00002 -0.00001 0.00006 0.00001 -0.00004 -0.00021 -0.00007 0.00000 0.00006 -0.00003 0.00003 -0.00001 -0.00003 0.00004 -0.00008 0.00005 0.00000 0.00007 -0.00016 0.00022 -0.00014 0.00002 -0.00005 0.00007 -0.00001 -0.00001 -0.00006 0.00007 -0.00004 0.00003 0.00000 -0.00005 -0.00007 0.00013 -0.00020 -0.00009 -0.00022 0.00033 0.00011 0.00007 -0.00005 -0.00001 0.00007 -0.00021 -0.00001 0.00020 0.00003 0.00026 0.00016 -0.00014 0.00003 0.00056 0.00072 0.00016 -0.00005 -0.00056 -0.00076 -0.00047 -0.00054 -0.00036 0.00038 0.00031 0.00049 0.00027 0.00011 -0.00030 -0.00014 -0.00146 -0.00121 -0.00157 -0.00132 -0.00032 -0.00065 -0.00061 -0.00014 -0.00046 -0.00042 0.00017 0.00018 -0.00016 0.00040 0.00041 0.00007 0.00047 0.00048 0.00014 0.00021 0.00005 0.00000 -0.00017 0.00390 0.00361 0.00390 0.00409 0.00380 0.00409 2.75014 1.89888 2.45421 2.46429 2.61659 2.67577 2.79160 2.58774 2.62142 2.69356 2.84191 2.93745 2.09358 2.09520 2.67396 2.82596 2.07848 2.07983 2.07930 2.10054 2.08411 2.08696 2.08098 2.08702 1.83830 1.85209 2.19494 2.23593 1.87561 2.15672 2.04980 2.07666 1.93638 2.19360 2.15308 1.93766 1.93384 1.91365 1.90868 1.89463 1.87387 2.16900 1.87372 2.24042 1.88696 2.13348 2.26275 1.92588 1.93253 1.88932 1.88425 1.91292 1.91908 1.95753 1.94555 1.85343 1.90513 1.90435 1.89605 1.94160 1.90824 1.94238 1.91165 1.84689 1.91216 -1.04908 1.09324 -3.12782 0.00695 3.13185 -3.11349 0.01142 3.12642 -0.00509 -0.03700 3.11468 2.15965 -2.03845 0.06637 -0.95611 1.12898 -3.04939 -0.00604 -3.13140 0.00261 -3.13781 3.11628 -0.03758 -0.02859 3.10072 2.87061 0.74609 -1.31921 -0.28964 -2.41416 1.80373 1.03261 -1.13241 3.08118 -3.11142 1.00675 -1.06285 -1.07204 3.04612 0.97652 0.00159 -3.14128 -3.12938 0.01094 -2.09867 0.01490 2.12962 1.04436 -3.12525 -1.01054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000015 0.006496 0.001303 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.363464e-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 R21 R22 R23 R24 1 1 2 3 4 4 4 5 5 6 7 8 8 8 9 10 11 11 11 12 12 13 13 13 12 24 6 6 7 9 11 7 10 9 8 12 14 15 10 13 16 17 18 19 20 21 22 23 1.4551 1.0049 1.2987 1.304 1.3845 1.416 1.4773 1.3694 1.3871 1.4253 1.5039 1.5545 1.1079 1.1087 1.415 1.4954 1.0999 1.1006 1.1003 1.1116 1.1029 1.1043 1.1012 1.1044 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 12 7 7 9 7 2 2 3 4 4 5 7 7 7 12 12 14 4 4 6 5 5 9 4 4 4 16 16 17 1 1 1 8 8 19 10 10 10 21 21 22 1 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 24 9 11 11 10 3 9 9 5 8 8 12 14 15 14 15 15 6 10 10 9 13 13 16 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 105.3391 106.121 125.761 128.106 107.4661 123.5692 117.4452 118.9854 110.9441 125.6887 123.3598 111.02 110.7969 109.6534 109.347 108.5622 107.3637 124.2773 107.3521 128.3675 108.1151 122.2433 129.6416 110.347 110.7242 108.2499 107.9625 109.6063 109.9477 112.1697 111.4767 106.2065 109.1369 109.1052 108.6317 111.2484 109.3347 111.286 109.5414 105.8199 109.5469 -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|-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 D41 D42 D43 D44 D45 D46 D47 D48 D49 24 24 24 9 9 11 11 7 7 11 11 7 7 7 9 9 9 10 10 7 7 2 2 3 3 4 4 4 5 5 5 7 7 7 14 14 14 15 15 15 4 4 6 6 5 5 5 9 9 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 12 12 12 7 7 7 7 9 9 9 9 11 11 11 11 11 11 7 7 10 10 9 9 9 9 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 8 19 20 5 8 5 8 6 10 6 10 16 17 18 16 17 18 4 8 9 13 4 10 4 10 12 14 15 12 14 15 1 19 20 1 19 20 1 19 20 5 13 5 13 21 22 23 21 22 -60.1096 62.6235 -179.2199 0.4058 179.4403 -178.4215 0.613 179.1214 -0.289 -2.0879 178.5017 123.7656 -116.7634 3.8235 -54.8026 64.6684 -174.7448 -0.3616 -179.4227 0.1667 -179.7754 178.6335 -2.0843 -1.5483 177.7339 164.4923 42.7847 -75.5502 -16.5873 -138.2949 103.3702 59.1547 -64.8923 176.5477 -178.2941 57.659 -60.9011 -61.4503 174.5028 55.9428 0.0788 -179.9849 -179.2998 0.6365 -120.4688 0.6472 121.7944 59.6027 -179.2812 -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|-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 0 0 0 0 174.09319999999997 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13229 0.85953 0.94625 0.88851 1.30282 0.99401 1.16871 0.48288 0.21492 0.40599 1.13269 0.85888 0.98585 0.92654 1.06422 1.18856 1.06131 0.28598 0.32752 0.36994 1.13266 0.85891 0.98160 0.92724 1.34811 0.89716 1.08150 0.43297 0.17246 0.38913 1.15913 0.83098 0.83575 0.65701 0.99730 1.00378 1.12448 0.08175 0.07571 0.38732 1.15977 0.83023 0.89314 0.74234 0.98135 1.07161 0.88970 0.05772 0.14150 0.27052 1.15950 0.83057 0.89440 0.57614 1.00582 0.97093 0.99782 0.17496 0.05293 0.29974 1.17431 0.81406 0.77894 0.24300 0.89249 0.86562 0.82906 -0.10644 0.08603 0.17579 1.17417 0.81414 0.72493 0.65483 0.87600 0.94204 0.90413 0.11497 0.28772 0.12660 1.17406 0.81411 0.75614 0.20496 0.80040 0.91300 0.95516 -0.02807 0.01883 0.19661 1.17433 0.81394 0.77005 0.32779 0.86649 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AuxInfo=1/0/N:13,11,8,12,10,7,9,5,4,6,1,2,3/E:(12,13)/CRV:5.3,6.3,7.3,8.2,12.1,13.1/rA:24OO1O1NN2NC3CC3C3CCCHHHHHHHHHHH/rB:;;;;s2s3;s4s5;s7;s4s6;s5s9;s4;s1s8;s10;s8;s8;s11;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.951295 0.000000 7.080373 2.293476 0.000000 4.341003 3.654227 2.854965 0.000000 2.744794 4.236172 4.591409 2.268876 0.000000 6.308745 1.298707 1.304036 2.511876 3.659420 0.000000 2.971948 4.548715 4.189432 1.384550 1.369423 3.614556 0.000000 2.498229 6.029422 5.406341 2.570608 2.530197 5.022979 1.503873 0.000000 4.890293 2.328994 2.352261 1.415973 2.268708 1.425251 2.238455 3.703309 0.000000 4.092854 2.902752 3.698413 2.280888 1.387127 2.556815 2.222547 3.671343 1.415034 0.000000 5.359342 4.421722 2.805464 1.477266 3.692024 3.130649 2.547532 3.125313 2.601737 3.724904 0.000000 1.455130 6.928656 6.674792 3.840217 2.855529 6.096332 2.520978 1.554534 4.693162 4.217362 4.616186 0.000000 4.885392 2.955402 4.546675 3.749313 2.524644 3.253954 3.653722 5.023798 2.634138 1.495430 5.154693 5.292574 0.000000 3.439267 6.398326 5.457915 2.818583 3.342683 5.288100 2.161497 1.107854 4.103658 4.327918 2.936553 2.187464 5.736598 0.000000 2.757098 6.439456 5.707923 2.995887 3.141140 5.409333 2.147681 1.108741 4.158972 4.210469 3.320950 2.177895 5.550013 1.786000 0.000000 6.007474 4.349134 2.554461 2.126473 4.292800 3.100471 3.276622 3.912125 2.907304 4.135977 1.099857 5.431274 5.467423 3.857927 3.856393 0.000000 6.104154 4.468364 2.638986 2.131755 4.293747 3.201674 3.244049 3.837526 2.971584 4.180164 1.100613 5.230627 5.528082 3.426036 4.219299 1.779794 0.000000 5.051230 5.456946 3.901905 2.100254 3.963766 4.181881 2.633146 2.628741 3.452358 4.345870 1.100314 4.156210 5.832092 2.241081 2.682471 1.797927 1.802316 0.000000 2.130112 6.890517 6.739665 4.038420 2.959713 6.121687 2.804628 2.187487 4.757978 4.221002 4.878839 1.111567 5.195168 2.499312 3.092953 5.813169 5.290243 4.534075 0.000000 2.056585 7.963841 7.549764 4.704572 3.936801 7.071580 3.464670 2.180640 5.688867 5.296423 5.254351 1.102871 6.384527 2.515764 2.471808 6.050009 5.869022 4.598558 1.798673 0.000000 5.529216 2.767315 4.580703 4.203462 3.256905 3.305361 4.276410 5.665773 2.990472 2.157060 5.513312 6.053289 1.104343 6.428812 6.022736 5.612695 5.957531 6.253301 6.097973 7.118410 0.000000 4.432018 4.055759 5.574144 4.372914 2.603562 4.300546 3.930092 5.105493 3.487746 2.130587 5.838570 5.051716 1.101202 5.911299 5.644122 6.235322 6.276194 6.371448 4.925965 6.113917 1.801600 0.000000 5.702117 2.754947 4.543445 4.201300 3.264717 3.282244 4.278818 5.674750 2.982867 2.157593 5.518608 5.949891 1.104428 6.243182 6.321313 5.878722 5.683282 6.284937 5.676998 7.052467 1.761912 1.801731 0.000000 1.004863 6.088646 6.443152 3.860669 1.929592 5.556447 2.553641 2.635509 4.159910 3.203648 5.071184 1.975032 3.892919 3.636779 3.030254 5.685923 5.789317 4.971975 2.369645 2.868608 4.548673 3.432652 4.727740 0.000000 1.4266008 0.5217016 0.3894773 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4719 LenP2D= 16290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.62D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -661.956307203264 -661.966137554408 -0.009830351144 -659.498244042701 2.467893511707 -661.977168146369 -2.478924103668 -662.268078479370 -0.290910333000 -662.033352120196 0.234726359173 -662.232587475351 -0.199235355155 -662.280018191191 -0.047430715840 -662.334543664763 -0.054525473572 -662.338797368573 -0.004253703810 -662.339437179434 -0.000639810861 -662.339475577520 -0.000038398086 -662.339484738305 -0.000009160785 -662.339486257831 -0.000001519526 -662.339488205673 -0.000001947842 -662.339554902285 -0.000066696611 -662.339554910770 -0.000000008486 -662.339554900530 0.000000010241 -662.339555041983 -0.000000141453 -662.339555135285 -0.000000093302 -662.339555136810 -0.000000001525 -662.339555136924 -0.000000000114 -662.339555136934 -0.000000000010 -662.339555136948 -0.000000000014 -662.339555137 24 6.606299739011e+02 -3.228094009731e+03 1.065656272741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.97054510e+00 7.13267097e-01 1.01605264e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003280268 -0.009181750 -0.027139046 0.024380398 -0.038182253 -0.004479769 -0.000611805 0.049401526 -0.000667773 -0.019436486 0.030914275 0.001759745 0.003527709 -0.034697526 0.002030992 -0.000080660 -0.008720941 0.000275375 -0.022152469 0.038400231 0.005762920 -0.011330694 -0.000649026 0.009531113 0.006517674 0.001938154 -0.001543547 0.008990685 -0.048527025 -0.001605458 -0.001291401 0.012123097 -0.001976454 0.001348273 0.009246576 0.007130206 0.004600092 -0.011043552 -0.000557267 0.001735510 0.007043045 0.002769251 -0.002234621 -0.004483632 0.002585368 0.004863507 0.007849401 -0.001285587 0.005712546 0.006845622 -0.000078159 -0.008103196 -0.002191341 0.002447529 0.002326024 0.001224369 -0.005687933 -0.007072145 0.010134010 0.006576029 0.008358651 -0.000808127 0.000884984 -0.005412969 -0.000997699 0.001079010 0.007022381 -0.000915816 -0.004180628 -0.004937271 -0.014721618 0.006369099 0.049401526 0.014013830 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -662.370146202684 -662.370156410723 -0.000010208039 -662.370156158806 0.000000251917 -662.370156483020 -0.000000324214 -662.370156478033 0.000000004987 -662.370156496091 -0.000000018058 -662.370156497434 -0.000000001343 -662.370156497482 -0.000000000048 -662.370156497474 0.000000000008 -662.370156497493 -0.000000000019 -662.370156497 10 6.594994070223e+02 -3.194598650499e+03 1.049521211633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V -18.799439 -18.799085 -18.738125 -14.219972 -14.106406 -14.027321 -10.006942 -10.006680 -9.978613 -9.966241 -9.952079 -9.937914 -9.909262 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0.983332 1.026208 1.036283 1.058089 1.067815 1.070310 1.092882 1.117418 1.122299 1.143397 1.183536 1.228213 1.270662 1.343074 1.364072 1.400658 1.486795 1.582964 1.659648 1.734963 22.356684 22.412090 22.515658 22.541832 22.595006 22.624644 22.645618 31.331992 31.439782 31.542777 41.454558 41.512936 41.548561 29.117013 29.117025 29.118523 22.047124 22.045182 22.045682 15.953958 15.955820 15.955262 15.956993 15.960169 15.955930 15.955417 2.461064 1.821194 2.787177 2.481895 2.043569 1.913236 1.772181 1.485886 1.813049 1.761545 1.651300 1.749641 1.711326 2.185669 1.419920 1.708269 1.329819 2.353861 1.402901 1.495116 1.331893 1.199139 1.187299 1.444485 1.191978 1.252026 1.254273 1.382146 1.896886 1.687022 2.451892 2.362449 2.285160 1.586410 2.465501 2.238428 2.514018 2.012488 1.941061 1.990021 1.854351 2.074456 1.643224 1.825729 1.903015 1.278184 1.726098 1.469017 1.144709 1.046511 1.537416 1.670586 1.638176 1.883956 1.190798 1.456288 1.622392 1.669406 1.803037 1.556198 1.757809 1.626255 1.504814 2.007978 1.979568 1.764101 1.687296 1.770799 1.610088 1.691746 2.394820 1.799011 2.121576 1.640856 1.751885 2.021686 2.115123 2.257836 2.184893 1.520788 2.710238 3.213898 2.798191 2.532516 2.158764 2.269763 2.387732 2.293238 2.447220 2.335577 2.242158 2.240277 2.557587 2.658636 2.300422 2.644359 2.544531 2.654449 2.712685 2.844994 2.965497 2.909036 2.586528 2.885060 2.586660 2.791271 2.871302 2.733443 2.738957 2.686656 2.563286 2.648112 2.730548 2.664393 2.675896 2.687331 2.889988 3.017023 2.952354 3.078881 3.568910 3.593765 4.443617 4.833700 4.799648 5.344108 57.407104 57.412581 57.394361 57.398316 57.402355 57.382242 57.384575 80.067094 80.071051 80.071316 105.851353 105.851445 105.838882 6.594994070223D+02 PT5619.700S 2017-07-30T18:31:25.000+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 21 22 23 24 O O O N N N C C C C C C C H H H H H H H H H H H -0.395912 -0.201486 -0.221742 -0.153219 -0.037876 0.037173 0.247141 -0.619530 0.194807 0.128453 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0.73853 0.74290 0.77213 0.79856 0.80965 0.84689 0.85733 0.87022 0.87921 0.88902 0.92930 0.94050 0.97532 0.98333 1.02621 1.03628 1.05809 1.06781 1.07031 1.09288 1.11742 1.12230 1.14340 1.18354 1.22821 1.27066 1.34307 1.36407 1.40066 1.48679 1.58296 1.65965 1.73496 22.35668 22.41209 22.51566 22.54183 22.59501 22.62464 22.64562 31.33199 31.43978 31.54278 41.45456 41.51294 41.54856 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79944 -18.79908 -18.73812 -14.21997 -14.10641 -14.02732 -10.00694 -10.00668 -9.97861 -9.96624 -9.95208 -9.93791 -9.90926 -1.11007 -0.98462 -0.95181 -0.91350 -0.85694 -0.78205 -0.72521 -0.70168 -0.67875 -0.62976 -0.58006 -0.55526 -0.53738 -0.49522 -0.48640 -0.47238 -0.45698 -0.44342 -0.43845 -0.42908 -0.40652 -0.40016 -0.39480 -0.38324 -0.37305 -0.36067 -0.35112 -0.34691 -0.29188 -0.27772 -0.26758 -0.26086 -0.24761 -0.24068 -0.23754 -0.20751 -0.13700 -0.04613 -0.00844 0.04912 0.05070 0.06339 0.07476 0.08245 0.08635 0.09578 0.11541 0.12238 0.12956 0.13956 0.14633 0.15343 0.16545 0.16980 0.17501 0.17732 0.18247 0.19943 0.20787 0.21853 0.22327 0.23979 0.24339 0.25224 0.27334 0.27892 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21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 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1.17423 0.81436 0.73760 0.71608 0.98251 0.74395 0.96890 0.18144 0.08224 0.22299 1.17441 0.81425 0.74182 0.61833 0.92249 0.75236 0.90443 0.15743 0.07429 0.16438 1.17416 0.81433 0.72667 0.71012 0.94584 0.86603 0.93473 0.19645 0.16724 0.21806 0.50778 0.27652 0.50472 0.24011 0.50669 0.22156 0.50733 0.22477 0.51263 0.25384 0.51290 0.29657 0.51667 0.26728 0.50299 0.24337 0.50708 0.25095 0.50293 0.24499 0.46376 0.16082 Mulliken charges: 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 O O O N N N C C C C C C C H H H H H H H H H H H -0.447965 -0.209600 -0.231960 -0.175910 -0.202700 0.039558 0.298569 -0.482578 0.178032 0.162942 -0.624296 -0.324202 -0.753631 0.215700 0.255171 0.271752 0.267906 0.233527 0.190536 0.216048 0.253636 0.241968 0.252080 0.375420 0.00000 -7.77099700e-01 1.24717701e+00 -1.24422676e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9752 3.1700 -0.3163 3.7484 -103.0036 -70.9835 -74.9983 -15.3390 2.3854 2.8399 -20.0084 12.0116 7.9968 -15.3390 2.3854 2.8399 -1.2506 4.7929 -18.7358 12.7415 33.2739 -21.1138 13.6813 3.6643 -6.2929 -6.8067 -2740.8406 -898.0905 -141.7042 -250.2904 66.6115 -89.4103 -68.0730 19.3402 -72.3735 -624.0706 -409.0086 -179.3991 -10.1978 6.6503 -23.2019 0 -662.3701565 3.187E-9 2.421E-5 -14.8757826,8.9303603,5.9454223,-11.4041783,1.7734562,2.1113756 C01 [X(C7H11N3O3)] -0.7770997 1.247177 -0.1244227 @ 0.000002524 -0.000053597 0.000041321 -0.000036056 0.000041810 0.000014248 -0.000016054 -0.000027688 -0.000017443 0.000010923 -0.000023081 -0.000033511 -0.000027318 0.000019228 0.000013436 0.000007876 -0.000019767 -0.000006008 0.000032635 -0.000026186 0.000037239 -0.000007315 -0.000007093 0.000012391 -0.000031312 0.000007345 -0.000018951 0.000060036 0.000031038 0.000022592 -0.000048820 0.000016309 -0.000002967 0.000005281 0.000095526 -0.000049993 -0.000026556 -0.000015883 -0.000024413 0.000014562 -0.000002982 -0.000011531 -0.000001282 -0.000006007 -0.000019912 0.000006139 0.000005435 0.000006370 0.000011263 -0.000011270 0.000012610 0.000018253 -0.000007783 -0.000001270 -0.000012778 -0.000005523 0.000010698 0.000004958 -0.000023155 -0.000000006 -0.000002210 -0.000002812 0.000009029 0.000008244 0.000010122 -0.000001595 0.000015714 0.000003354 0.000019152 0.000011293 0.000002661 -0.000011486 174.09319999999997 AuxInfo=1/0/N:13,11,8,12,10,7,9,5,4,6,1,2,3/E:(12,13)/CRV:5.3,6.3,7.3,8.2,12.1,13.1/rA:24OO1O1NN2NC3CC3C3CCCHHHHHHHHHHH/rB:;;;;s2s3;s4s5;s7;s4s6;s5s9;s4;s1s8;s10;s8;s8;s11;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000149340 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H11N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.09319999999997 0 1 AuxInfo=1/0/N:13,11,8,12,10,7,9,5,4,6,1,2,3/E:(12,13)/CRV:5.3,6.3,7.3,8.2,12.1,13.1/rA:24OO1O1NN2NC3CC3C3CCCHHHHHHHHHHH/rB:;;;;s2s3;s4s5;s7;s4s6;s5s9;s4;s1s8;s10;s8;s8;s11;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16329.inp" -scrdir="/scratch/" chk=000149340-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 000149340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000149 0.000048 0.017487 0.005671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.775736e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 823.2078826753 152 356 152 49 49 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 24 24 24 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 0 0 0 0 174.09319999999997 AuxInfo=1/0/N:13,11,8,12,10,7,9,5,4,6,1,2,3/E:(12,13)/CRV:5.3,6.3,7.3,8.2,12.1,13.1/rA:24OO1O1NN2NC3CC3C3CCCHHHHHHHHHHH/rB:;;;;s2s3;s4s5;s7;s4s6;s5s9;s4;s1s8;s10;s8;s8;s11;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.951295 0.000000 7.080373 2.293476 0.000000 4.341002 3.654228 2.854965 0.000000 2.744794 4.236172 4.591408 2.268876 0.000000 6.308744 1.298708 1.304035 2.511875 3.659420 0.000000 2.971948 4.548715 4.189432 1.384550 1.369423 3.614556 0.000000 2.498229 6.029422 5.406340 2.570608 2.530197 5.022979 1.503872 0.000000 4.890293 2.328994 2.352261 1.415973 2.268708 1.425250 2.238456 3.703309 0.000000 4.092853 2.902752 3.698413 2.280888 1.387127 2.556815 2.222548 3.671343 1.415034 0.000000 5.359342 4.421722 2.805464 1.477267 3.692024 3.130648 2.547532 3.125313 2.601737 3.724904 0.000000 1.455130 6.928656 6.674791 3.840217 2.855528 6.096331 2.520977 1.554533 4.693162 4.217362 4.616186 0.000000 4.885391 2.955402 4.546675 3.749313 2.524644 3.253954 3.653722 5.023798 2.634138 1.495430 5.154693 5.292573 0.000000 3.439267 6.398326 5.457915 2.818583 3.342683 5.288100 2.161497 1.107854 4.103659 4.327919 2.936554 2.187465 5.736598 0.000000 2.757098 6.439457 5.707923 2.995888 3.141140 5.409333 2.147682 1.108742 4.158973 4.210470 3.320950 2.177896 5.550014 1.786000 0.000000 6.007474 4.349135 2.554462 2.126474 4.292800 3.100471 3.276623 3.912125 2.907305 4.135978 1.099856 5.431274 5.467424 3.857927 3.856393 0.000000 6.104154 4.468364 2.638985 2.131755 4.293747 3.201674 3.244049 3.837527 2.971583 4.180164 1.100613 5.230627 5.528082 3.426037 4.219299 1.779794 0.000000 5.051229 5.456947 3.901905 2.100254 3.963766 4.181880 2.633146 2.628740 3.452358 4.345870 1.100314 4.156209 5.832092 2.241081 2.682471 1.797927 1.802317 0.000000 2.130112 6.890518 6.739664 4.038420 2.959713 6.121687 2.804628 2.187487 4.757979 4.221003 4.878840 1.111567 5.195168 2.499313 3.092953 5.813169 5.290243 4.534075 0.000000 2.056585 7.963841 7.549764 4.704572 3.936800 7.071579 3.464670 2.180640 5.688867 5.296423 5.254350 1.102871 6.384527 2.515763 2.471807 6.050009 5.869021 4.598557 1.798673 0.000000 5.529216 2.767314 4.580702 4.203461 3.256905 3.305361 4.276410 5.665773 2.990472 2.157059 5.513311 6.053289 1.104343 6.428813 6.022736 5.612696 5.957531 6.253300 6.097973 7.118409 0.000000 4.432017 4.055760 5.574144 4.372914 2.603562 4.300547 3.930092 5.105493 3.487746 2.130587 5.838570 5.051715 1.101202 5.911299 5.644122 6.235322 6.276194 6.371448 4.925965 6.113917 1.801601 0.000000 5.702116 2.754947 4.543445 4.201300 3.264717 3.282245 4.278818 5.674750 2.982867 2.157592 5.518608 5.949891 1.104427 6.243182 6.321313 5.878723 5.683282 6.284937 5.676998 7.052467 1.761912 1.801731 0.000000 1.004863 6.088646 6.443152 3.860668 1.929592 5.556446 2.553641 2.635509 4.159910 3.203648 5.071184 1.975032 3.892919 3.636779 3.030254 5.685923 5.789317 4.971975 2.369645 2.868608 4.548673 3.432652 4.727739 0.000000 C7H11N3O3 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 0 0 0 0 174.09319999999997 AuxInfo=1/0/N:13,11,8,12,10,7,9,5,4,6,1,2,3/E:(12,13)/CRV:5.3,6.3,7.3,8.2,12.1,13.1/rA:24OO1O1NN2NC3CC3C3CCCHHHHHHHHHHH/rB:;;;;s2s3;s4s5;s7;s4s6;s5s9;s4;s1s8;s10;s8;s8;s11;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4266007 0.5217017 0.3894773 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= 5050 NPrTT= 25957 LenC2= 4719 LenP2D= 16290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.62D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -661.992997992079 -662.015576177139 -0.022578185060 -662.006185951802 0.009390225337 -660.025995434758 1.980190517044 -660.025981959304 0.000013475453 -657.867911953136 2.158070006169 -660.830248889929 -2.962336936793 -648.581935973847 12.248312916081 -661.968873905990 -13.386937932142 -661.717988803633 0.250885102357 -662.014777669535 -0.296788865902 -662.360934432952 -0.346156763417 -662.360192355255 0.000742077696 -662.369423427834 -0.009231072578 -662.370024739440 -0.000601311606 -662.370090360094 -0.000065620654 -662.370109177088 -0.000018816995 -662.370110500681 -0.000001323592 -662.370110888894 -0.000000388214 -662.370110940152 -0.000000051258 -662.370110948549 -0.000000008396 -662.370110949829 -0.000000001281 -662.370110949933 -0.000000000104 -662.370110949929 0.000000000005 -662.370110950 24 6.594996924687e+02 -3.194599285465e+03 1.049521599371e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408903. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.73D-15 1.33D-09 XBig12= 4.91D+02 1.70D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.73D-15 1.33D-09 XBig12= 5.94D+02 8.89D+00. 72 vectors produced by pass 2 Test12= 6.73D-15 1.33D-09 XBig12= 1.21D+00 1.31D-01. 72 vectors produced by pass 3 Test12= 6.73D-15 1.33D-09 XBig12= 7.64D-04 3.15D-03. 49 vectors produced by pass 4 Test12= 6.73D-15 1.33D-09 XBig12= 1.38D-07 3.63D-05. 7 vectors produced by pass 5 Test12= 6.73D-15 1.33D-09 XBig12= 1.64D-11 9.40D-07. 2 vectors produced by pass 6 Test12= 6.73D-15 1.33D-09 XBig12= 2.57D-15 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 346 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.549 1.067 125.256 -0.360 -0.335 62.331 322.159 -14.040 284.316 2.048 -2.347 100.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1005.400S 2017-07-30T18:36:00.000+02:00 -18.79942 -18.79907 -18.73812 -14.21996 -14.10641 -14.02732 -10.00693 -10.00668 -9.97860 -9.96625 -9.95208 -9.93791 -9.90926 -1.11006 -0.98461 -0.95180 -0.91350 -0.85693 -0.78204 -0.72521 -0.70168 -0.67874 -0.62976 -0.58005 -0.55526 -0.53737 -0.49521 -0.48640 -0.47238 -0.45698 -0.44341 -0.43845 -0.42907 -0.40652 -0.40016 -0.39480 -0.38324 -0.37304 -0.36067 -0.35112 -0.34691 -0.29188 -0.27771 -0.26757 -0.26085 -0.24760 -0.24067 -0.23753 -0.20751 -0.13700 -0.04613 -0.00844 0.04913 0.05070 0.06339 0.07477 0.08246 0.08636 0.09579 0.11542 0.12240 0.12957 0.13956 0.14632 0.15342 0.16546 0.16980 0.17501 0.17732 0.18247 0.19942 0.20788 0.21854 0.22331 0.23980 0.24340 0.25224 0.27334 0.27895 0.28637 0.29775 0.31109 0.31219 0.33015 0.33758 0.35499 0.36341 0.37926 0.39057 0.39249 0.41375 0.42790 0.44798 0.45519 0.47977 0.50896 0.52019 0.54244 0.54501 0.58935 0.60092 0.62506 0.63063 0.64172 0.66980 0.68315 0.73857 0.74288 0.77216 0.79856 0.80966 0.84687 0.85733 0.87022 0.87921 0.88904 0.92929 0.94051 0.97533 0.98332 1.02622 1.03627 1.05809 1.06780 1.07031 1.09289 1.11741 1.12230 1.14339 1.18355 1.22824 1.27068 1.34307 1.36406 1.40069 1.48681 1.58296 1.65965 1.73498 22.35669 22.41209 22.51565 22.54184 22.59501 22.62465 22.64563 31.33201 31.43978 31.54278 41.45458 41.51294 41.54858 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 21 22 23 24 O O O N N N C C C C C C C H H H H H H H H H H H -0.447973 -0.209635 -0.232010 -0.175904 -0.202744 0.039478 0.298577 -0.482548 0.178275 0.162939 -0.624282 -0.324206 -0.753668 0.215702 0.255149 0.271742 0.267905 0.233534 0.190547 0.216037 0.253617 0.241972 0.252085 0.375412 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N N C C C C C C C -0.072561 -0.209635 -0.232010 -0.175904 -0.202744 0.039478 0.298577 -0.011698 0.178275 0.162939 0.148899 0.082379 -0.005995 0.00000 -6.57210727e-01 -1.26832853e+00 3.66325265e-01 1.56549073e+02 1.06685322e+00 1.25256490e+02 -3.60264351e-01 -3.35476532e-01 6.23309070e+01 -10.9151 -7.7738 -2.6624 -0.0010 -0.0005 -0.0003 38.2137 56.7770 95.2789 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 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|A|A|A|A|A|A|A|A|A|A|A|A 38.1963 56.7712 95.2699 123.8095 136.6615 146.7882 155.1101 195.6748 217.6615 250.6708 273.8689 308.2789 335.7517 378.3514 401.0766 478.6769 577.0971 605.3086 622.9533 639.2300 683.8278 700.7010 724.8374 750.7111 832.3874 858.0991 944.4005 986.9038 1025.4006 1040.9986 1050.9919 1069.6241 1113.7057 1123.5646 1137.3150 1186.3308 1214.4481 1260.9150 1304.9755 1310.5144 1332.8826 1353.3245 1361.6646 1400.0632 1406.0065 1420.7762 1437.8443 1449.0258 1450.7472 1463.4389 1464.2054 1470.2680 1476.1112 1494.9379 1527.1798 2955.6150 2976.6038 2998.8540 3027.2279 3032.8624 3074.6659 3076.0765 3120.2563 3126.4190 3137.5836 3315.1516 6.0004 5.8250 3.3899 1.0921 2.9395 1.4933 2.1301 4.3628 3.1777 5.3348 3.3938 2.9766 3.5133 6.2311 5.0174 3.8165 4.0269 4.2328 5.3808 4.2751 3.3587 8.1562 1.2718 8.9952 3.2270 2.7626 1.9300 2.1885 4.3834 1.5236 1.8813 2.6674 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