Gaussian 09 GINC-KIMIK2066 CBGUSER 000095031 EM64L-G09RevD.01 21-Jun-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 208.1325999999999 0 1 AuxInfo=1/0/N:16,13,14,15,12,9,7,8,10,11,5,6,3,4,1,2/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:28O1O1NNNN2C3C3C3C3C3CCCC3C3HHHHHHHHHHHH/rB:;;;;;s5;s3s6s7;s5s6;s1s4s7;s2s3s4;s9;s3;s4;s12;s15;s5;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30413.inp" -scrdir="/scratch/" chk=000095031.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095031 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 12 12 12 13 13 13 14 14 14 15 15 16 16 10 11 8 11 13 10 11 14 7 9 17 8 9 8 10 12 15 18 19 20 21 22 23 24 25 16 26 27 28 1.2277 1.2362 1.3881 1.4174 1.4578 1.4203 1.4417 1.4589 1.3654 1.3711 1.0116 1.369 1.3171 1.3683 1.4269 1.4747 1.5177 1.0976 1.098 1.0944 1.093 1.0943 1.0923 1.0947 1.0947 1.3378 1.0873 1.0844 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 A46 A47 A48 A49 8 8 11 10 10 11 7 7 9 8 5 5 8 3 3 6 5 5 6 1 1 4 2 2 3 9 9 9 15 15 18 3 3 3 20 20 21 4 4 4 23 23 24 12 12 16 15 15 27 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 11 13 13 11 14 14 9 17 17 9 8 10 10 6 7 7 6 12 12 4 7 7 3 4 4 15 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 16 26 26 27 28 28 119.5198 119.8781 120.6021 126.7432 116.6275 116.6293 106.949 126.5404 126.5106 104.2524 105.0606 130.3769 124.5625 126.4067 121.9047 111.6885 112.0495 121.2442 126.7063 125.28 123.2416 111.4784 122.3965 121.8122 115.7912 115.48 108.6343 109.5546 107.3565 109.8484 105.4664 108.9672 111.543 108.9658 108.8184 109.7134 108.8163 112.8199 108.6021 108.6038 109.2715 109.272 108.164 124.536 116.8837 118.5783 120.46 121.4566 118.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 11 11 13 13 8 8 13 13 8 8 8 11 11 11 11 11 14 14 10 10 14 14 10 10 10 11 11 11 9 9 17 17 7 7 17 17 9 9 8 8 5 5 10 10 5 5 8 8 5 5 5 6 6 6 9 9 18 18 19 19 12 12 26 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 8 8 8 8 11 11 11 11 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 7 7 7 7 9 9 9 9 8 8 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 6 7 6 7 2 4 2 4 20 21 22 20 21 22 1 7 1 7 2 3 2 3 23 24 25 23 24 25 8 10 8 10 6 12 6 12 3 7 5 12 3 6 3 6 1 4 1 4 15 18 19 15 18 19 16 26 16 26 16 26 27 28 27 28 -179.995 0.0424 -0.0079 -179.9704 179.9603 -0.0674 -0.0267 179.9456 -59.8735 179.9685 59.814 120.1135 -0.0445 -120.199 -179.9729 -0.0119 0.0211 179.982 -179.9727 0.0549 0.0333 -179.9391 0.0274 -121.2668 121.3234 -179.9779 58.7279 -58.682 0.011 179.9488 -179.9173 0.0205 0.0023 179.9866 179.9306 -0.0851 -179.944 0.0218 -0.0144 -179.9977 179.947 -0.0206 0.0044 -179.9631 0.0154 -179.9465 179.9425 -0.0193 90.0146 -149.3593 -34.6242 -90.0036 30.6225 145.3576 -116.1621 64.3612 122.5203 -56.9564 8.324 -171.1527 -179.7504 0.3353 -0.2819 179.8038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6568 LenP2D= 22018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.13D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00267 0.00834 0.00912 0.01171 0.01275 0.01391 0.01515 0.01621 0.01690 0.01964 0.02044 0.02093 0.02166 0.02859 0.02911 0.03155 0.03952 0.04518 0.05011 0.06177 0.07565 0.07625 0.07785 0.07799 0.10199 0.13663 0.15257 0.15817 0.15962 0.16000 0.16003 0.16005 0.16008 0.16040 0.16064 0.16445 0.20254 0.21558 0.22102 0.24210 0.24841 0.24982 0.25000 0.25001 0.25032 0.25053 0.25313 0.30106 0.30633 0.33745 0.34096 0.34276 0.34293 0.34309 0.34385 0.34506 0.34544 0.35138 0.35462 0.35471 0.35573 0.35934 0.37231 0.37568 0.39435 0.40607 0.42604 0.43100 0.45729 0.46605 0.47099 0.49794 0.54573 0.57689 0.59228 0.85149 0.89959 RFO step: Lambda=-9.66379407D-08. 1 2 0.00061519 0.00000051 0.00000053 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A42 A43 A44 A45 A46 A47 A48 A49 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.39929 2.38852 2.61936 2.67834 2.78849 2.72309 2.69524 2.79890 2.64130 2.62164 1.92914 2.62851 2.57792 2.65097 2.71677 2.84565 2.87187 2.08910 2.09353 2.08424 2.07782 2.08397 2.07843 2.08280 2.08286 2.56371 2.07891 2.07010 2.07392 2.08822 2.10517 2.08980 2.21767 2.05357 2.01195 1.87874 2.19536 2.20896 1.82238 1.82941 2.28790 2.16585 2.21305 2.12155 1.94857 1.94566 2.14851 2.18861 2.13982 2.20731 1.93606 2.13112 2.11506 2.03701 1.96896 1.86394 1.91500 1.93470 1.91582 1.86182 1.92133 1.87754 1.92043 1.92353 1.89621 1.92496 1.87201 1.92132 1.92152 1.93015 1.92998 1.88917 2.17374 2.02235 2.08710 2.12119 2.12361 2.03828 3.13670 0.00010 -0.00802 3.13857 3.13870 -0.00329 0.00020 3.14140 -1.05418 3.13270 1.03518 2.08429 -0.01202 -2.10953 -3.14113 0.00162 0.00147 -3.13897 -3.13958 0.00241 0.00103 -3.14017 -0.00429 -2.10526 2.09658 3.13819 1.03722 -1.04412 -0.00119 3.13469 -3.12694 0.00895 -0.00168 3.11104 3.12391 -0.04656 3.14156 -0.00461 0.00380 -3.10812 3.14095 0.00366 0.00455 -3.13274 0.00279 -3.14002 3.13772 -0.00509 0.63292 2.76267 -1.50898 -2.54163 -0.41189 1.59964 -2.04026 1.10015 2.15354 -0.98924 0.10120 -3.04158 -3.13260 -0.00688 0.01022 3.13594 -0.00010 -0.00007 0.00000 0.00006 -0.00002 0.00003 -0.00003 -0.00001 0.00001 -0.00005 0.00000 -0.00001 0.00006 0.00004 0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00005 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00006 0.00000 0.00003 -0.00008 0.00001 -0.00001 -0.00010 0.00000 -0.00002 0.00003 0.00001 -0.00002 -0.00004 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00005 0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00003 -0.00001 0.00002 0.00011 -0.00013 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00000 0.00006 -0.00001 0.00002 -0.00007 -0.00004 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00010 -0.00004 0.00014 0.00000 0.00008 0.00006 0.00004 0.00002 0.00013 0.00014 0.00016 0.00017 0.00018 0.00020 0.00010 -0.00013 0.00012 -0.00011 0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 -0.00003 0.00004 0.00009 0.00015 0.00018 0.00004 0.00006 -0.00008 0.00010 0.00023 -0.00025 -0.00011 -0.00001 -0.00013 -0.00007 -0.00019 -0.00018 0.00006 -0.00010 0.00014 0.00088 0.00082 0.00087 0.00072 0.00066 0.00071 -0.00069 -0.00063 -0.00067 -0.00060 -0.00065 -0.00058 0.00010 0.00018 0.00003 0.00011 -0.00009 -0.00005 -0.00001 0.00013 -0.00004 0.00008 -0.00009 -0.00001 0.00003 -0.00013 0.00001 -0.00001 0.00010 0.00007 0.00003 -0.00007 -0.00005 0.00001 0.00003 -0.00001 0.00003 0.00003 0.00002 0.00001 0.00001 0.00004 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00004 -0.00004 0.00000 0.00005 -0.00001 -0.00004 -0.00005 -0.00005 -0.00005 0.00010 0.00007 -0.00009 0.00002 0.00002 0.00012 -0.00015 0.00001 0.00007 -0.00008 -0.00009 0.00009 0.00000 0.00013 -0.00002 -0.00011 0.00000 -0.00003 0.00001 -0.00004 0.00000 0.00012 0.00006 0.00003 -0.00016 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00059 -0.00001 -0.00031 0.00027 0.00017 -0.00003 -0.00011 -0.00031 0.00157 0.00153 0.00166 0.00186 0.00182 0.00194 0.00005 -0.00004 0.00006 -0.00003 -0.00014 0.00006 -0.00015 0.00005 0.00004 0.00002 0.00004 0.00005 0.00003 0.00005 -0.00075 -0.00045 -0.00026 0.00004 0.00047 0.00004 -0.00002 -0.00045 0.00001 -0.00052 0.00002 0.00046 0.00030 0.00081 0.00003 0.00053 -0.00045 -0.00036 -0.00010 -0.00001 -0.00031 -0.00024 -0.00029 -0.00080 -0.00073 -0.00078 0.00100 0.00106 0.00094 0.00099 0.00094 0.00099 0.00015 -0.00016 0.00010 -0.00021 -0.00013 -0.00006 -0.00002 0.00019 -0.00004 0.00010 -0.00017 0.00000 0.00002 -0.00023 0.00000 -0.00003 0.00014 0.00008 0.00001 -0.00011 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00004 -0.00007 0.00003 0.00006 -0.00006 -0.00001 -0.00006 -0.00005 -0.00007 0.00012 0.00010 -0.00011 0.00001 0.00004 0.00022 -0.00028 0.00002 0.00006 -0.00008 -0.00013 0.00012 0.00001 0.00020 -0.00003 -0.00009 -0.00007 -0.00006 0.00005 -0.00006 0.00001 0.00012 0.00005 0.00006 -0.00018 0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00050 -0.00005 -0.00017 0.00027 0.00026 0.00003 -0.00007 -0.00029 0.00171 0.00167 0.00181 0.00203 0.00200 0.00214 0.00015 -0.00017 0.00017 -0.00014 -0.00013 0.00009 -0.00016 0.00007 0.00005 0.00002 0.00006 0.00007 0.00005 0.00008 -0.00078 -0.00041 -0.00017 0.00019 0.00065 0.00008 0.00004 -0.00053 0.00012 -0.00029 -0.00023 0.00035 0.00029 0.00068 -0.00004 0.00034 -0.00062 -0.00029 -0.00020 0.00014 0.00057 0.00058 0.00058 -0.00008 -0.00007 -0.00007 0.00031 0.00043 0.00026 0.00039 0.00029 0.00041 0.00026 0.00003 0.00013 -0.00010 2.39916 2.38846 2.61934 2.67853 2.78846 2.72319 2.69507 2.79890 2.64132 2.62141 1.92914 2.62848 2.57806 2.65105 2.71678 2.84554 2.87183 2.08911 2.09354 2.08422 2.07784 2.08399 2.07843 2.08281 2.08287 2.56374 2.07891 2.07011 2.07391 2.08824 2.10518 2.08976 2.21771 2.05350 2.01198 1.87880 2.19530 2.20895 1.82232 1.82936 2.28783 2.16598 2.21316 2.12144 1.94858 1.94570 2.14873 2.18833 2.13984 2.20737 1.93598 2.13099 2.11518 2.03702 1.96915 1.86391 1.91492 1.93463 1.91575 1.86187 1.92127 1.87754 1.92055 1.92359 1.89627 1.92478 1.87204 1.92135 1.92152 1.93015 1.92997 1.88913 2.17372 2.02235 2.08711 2.12117 2.12360 2.03831 3.13620 0.00005 -0.00819 3.13884 3.13896 -0.00326 0.00014 3.14110 -1.05247 3.13437 1.03700 2.08632 -0.01002 -2.10739 -3.14098 0.00145 0.00164 -3.13911 -3.13971 0.00250 0.00087 -3.14010 -0.00424 -2.10523 2.09664 3.13826 1.03727 -1.04405 -0.00197 3.13428 -3.12711 0.00914 -0.00102 3.11112 3.12395 -0.04709 -3.14151 -0.00490 0.00357 -3.10777 3.14124 0.00434 0.00451 -3.13240 0.00217 -3.14031 3.13753 -0.00495 0.63349 2.76325 -1.50841 -2.54171 -0.41195 1.59957 -2.03995 1.10058 2.15381 -0.98885 0.10149 -3.04117 -3.13234 -0.00686 0.01035 3.13584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000019 0.003627 0.000615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.911647e-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 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 12 12 12 13 13 13 14 14 14 15 15 16 16 10 11 8 11 13 10 11 14 7 9 17 8 9 8 10 12 15 18 19 20 21 22 23 24 25 16 26 27 28 1.2697 1.264 1.3861 1.4173 1.4756 1.441 1.4263 1.4811 1.3977 1.3873 1.0209 1.3909 1.3642 1.4028 1.4377 1.5059 1.5197 1.1055 1.1078 1.1029 1.0995 1.1028 1.0999 1.1022 1.1022 1.3567 1.1001 1.0954 1.0975 -DE/DX = -0.0001|-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 = 0.0001|-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 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 A42 A43 A44 A45 A46 A47 A48 A49 8 8 11 10 10 11 7 7 9 8 5 5 8 3 3 6 5 5 6 1 1 4 2 2 3 9 9 9 15 15 18 3 3 3 20 20 21 4 4 4 23 23 24 12 12 16 15 15 27 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 11 13 13 11 14 14 9 17 17 9 8 10 10 6 7 7 6 12 12 4 7 7 3 4 4 15 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 16 26 26 27 28 28 119.646 120.6173 119.7365 127.0629 117.661 115.2761 107.6441 125.7851 126.5638 104.4145 104.8177 131.0871 124.0943 126.7987 121.5561 111.6448 111.4782 123.1006 125.3983 122.6027 126.4694 110.9279 122.1042 121.1838 116.712 112.8128 106.796 109.7217 110.8501 109.7682 106.6747 110.084 107.575 110.0326 110.2103 108.6448 110.292 107.2582 110.0838 110.095 110.5897 110.5797 108.2413 124.5463 115.8719 119.5818 121.5353 121.6738 116.785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 11 11 13 13 8 8 13 13 8 8 8 11 11 11 11 11 14 14 10 10 14 14 10 10 10 11 11 11 9 9 17 17 7 7 17 17 9 9 8 8 5 5 10 10 5 5 8 8 5 5 5 6 6 6 9 9 18 18 19 19 12 12 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 8 8 8 8 11 11 11 11 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 7 7 7 7 9 9 9 9 8 8 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 6 7 6 7 2 4 2 4 20 21 22 20 21 22 1 7 1 7 2 3 2 3 23 24 25 23 24 25 8 10 8 10 6 12 6 12 3 7 5 12 3 6 3 6 1 4 1 4 15 18 19 15 18 19 16 26 16 26 16 26 27 28 27 179.7195 0.0057 -0.4592 179.8269 179.8345 -0.1883 0.0117 179.9889 -60.4 179.4905 59.3117 119.4211 -0.6884 -120.8672 -179.9735 0.093 0.0839 -179.8495 -179.8847 0.1378 0.059 -179.9184 -0.2457 -120.6224 120.1254 179.805 59.4283 -59.8239 -0.0683 179.6046 -179.1602 0.5127 -0.0961 178.2495 178.9867 -2.6677 -180.0019 -0.2642 0.2175 -178.0823 179.9631 0.2096 0.2608 -179.4926 0.1601 -179.9096 179.7782 -0.2915 36.2638 158.2893 -86.4584 -145.6249 -23.5994 91.6528 -116.8981 63.0339 123.3889 -56.6791 5.7981 -174.2699 -179.4848 -0.3943 0.5855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 208.1325999999999 AuxInfo=1/0/N:16,13,14,15,12,9,7,8,10,11,5,6,3,4,1,2/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:28O1O1NNNN2C3C3C3C3C3CCCC3C3HHHHHHHHHHHH/rB:;;;;;s5;s3s6s7;s5s6;s1s4s7;s2s3s4;s9;s3;s4;s12;s15;s5;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.695229 0.000000 4.138857 2.326996 0.000000 2.353420 2.342161 2.421993 0.000000 2.984418 5.377175 3.502766 3.687172 0.000000 4.598635 4.778507 2.461036 4.088492 2.229476 0.000000 2.337486 4.046479 2.409673 2.353188 1.365353 2.265162 0.000000 3.593048 3.564838 1.388075 2.730168 2.169619 1.369025 1.368283 0.000000 4.275624 5.680912 3.473621 4.474848 1.371066 1.317138 2.198967 2.120603 0.000000 1.227667 3.667621 2.911398 1.420299 2.534663 3.631958 1.426926 2.474586 3.603614 0.000000 3.688622 1.236183 1.417449 1.441732 4.142874 3.722607 2.810556 2.423801 4.510636 2.558479 0.000000 5.455056 7.131729 4.878417 5.927761 2.480369 2.496352 3.606974 3.567306 1.474744 4.959287 5.976888 0.000000 5.595623 2.829747 1.457763 3.779354 4.614650 2.931294 3.732880 2.463300 4.198719 4.368513 2.497605 5.409945 0.000000 2.799579 2.758975 3.743735 1.458931 4.956882 5.546848 3.697316 4.188938 5.874770 2.450128 2.468323 7.303894 4.965048 0.000000 6.172731 7.896516 5.679507 6.715167 3.363125 3.389529 4.460592 4.431137 2.530578 5.744525 6.767220 1.517653 6.138445 8.058896 0.000000 6.600218 8.914807 6.784954 7.510359 4.053101 4.596738 5.263561 5.493383 3.570931 6.399672 7.751813 2.528820 7.368330 8.759870 1.337773 0.000000 2.930811 6.163465 4.446096 4.239850 1.011623 3.197633 2.128920 3.154593 2.133929 2.905018 4.930269 2.774255 5.612312 5.342692 3.514561 3.876865 0.000000 6.275133 7.413594 5.106177 6.483462 3.314823 2.670750 4.262679 3.930671 2.100949 5.661172 6.333000 1.097591 5.376946 7.902046 2.121751 3.214256 3.733725 0.000000 5.426848 7.693254 5.531832 6.257040 2.639770 3.301172 3.920792 4.175084 2.112919 5.138917 6.500057 1.097999 6.207150 7.552395 2.154172 2.654301 2.576461 1.747305 0.000000 6.025582 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14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 N 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13244 0.85925 0.96892 0.84797 1.29876 1.05703 1.05267 0.43966 0.20415 0.38226 1.13246 0.85923 0.97086 0.84598 1.09282 1.24466 1.06528 0.25245 0.38704 0.38903 1.15911 0.83109 0.82059 0.70108 0.96621 0.97560 1.17035 0.03839 0.08963 0.41050 1.15923 0.83101 0.82645 0.70863 0.98159 0.95182 1.14622 0.10172 0.06826 0.43608 1.15911 0.83105 0.83618 0.71151 0.99662 1.01965 1.13245 0.12208 0.14274 0.42988 1.15967 0.83035 0.88250 0.72176 0.91607 1.13757 0.91135 -0.07905 0.26629 0.28589 1.17405 0.81400 0.74956 0.28588 0.84862 0.92959 0.91939 -0.04073 0.01051 0.22281 1.17418 0.81400 0.76479 0.28512 0.85688 0.91716 0.86225 -0.06821 0.10474 0.20217 1.17432 0.81405 0.77624 0.26373 0.93685 0.81615 0.82956 -0.13271 0.12773 0.19311 1.17438 0.81391 0.78571 0.17851 0.88177 0.88660 0.78366 0.12868 0.08406 0.15703 1.17441 0.81437 0.78451 0.15608 0.86506 0.84189 0.80755 0.07046 0.13174 0.15816 1.17415 0.81418 0.72369 0.70238 0.87039 0.96068 0.90112 0.10606 0.22452 0.12823 1.17419 0.81435 0.73610 0.70065 0.99769 0.74661 0.97140 0.19961 0.07825 0.21236 1.17418 0.81434 0.73518 0.69569 0.81490 0.93470 0.96747 0.09736 0.17117 0.21614 1.17448 0.81412 0.76359 0.43558 0.82070 0.90411 0.85260 0.12203 0.09728 0.05597 1.17443 0.81427 0.75783 0.56389 0.83912 0.88969 0.89837 0.21091 0.17265 0.25422 0.48738 0.17499 0.50860 0.23798 0.51343 0.26751 0.51299 0.23963 0.50661 0.22172 0.51302 0.23964 0.50657 0.22142 0.51206 0.23710 0.51206 0.23724 0.51853 0.23655 0.51654 0.25352 0.51850 0.25841 3.8091 -0.1258 -0.5467 3.8502 -92.4492 -97.5741 -91.1934 1.3908 0.2215 -0.8627 1.2897 -3.8352 2.5455 1.3908 0.2215 -0.8627 44.9907 -38.6060 -0.9714 6.4090 53.2670 -1.8756 2.7359 -0.4300 -0.1646 -10.1747 -4219.0625 -1257.8919 -212.4073 -109.5912 77.1756 74.7099 -4.4645 2.8372 -2.2980 -847.6193 -663.4870 -234.5454 5.6804 -10.2959 -7.5989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1325999999999 AuxInfo=1/0/N:16,13,14,15,12,9,7,8,10,11,5,6,3,4,1,2/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:28O1O1NNNN2C3C3C3C3C3CCCC3C3HHHHHHHHHHHH/rB:;;;;;s5;s3s6s7;s5s6;s1s4s7;s2s3s4;s9;s3;s4;s12;s15;s5;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.723729 0.000000 4.203132 2.347443 0.000000 2.379089 2.344917 2.420807 0.000000 3.111080 5.444970 3.548455 3.741594 0.000000 4.727995 4.822617 2.483100 4.125468 2.274097 0.000000 2.418422 4.085103 2.434015 2.371344 1.397715 2.311304 0.000000 3.692814 3.588309 1.386105 2.744929 2.219111 1.390949 1.402831 0.000000 4.414370 5.760064 3.531048 4.536938 1.387313 1.364177 2.248049 2.177251 0.000000 1.269651 3.698107 2.934130 1.440997 2.581020 3.684460 1.437651 2.509147 3.663523 0.000000 3.712460 1.263952 1.417314 1.426259 4.182900 3.745685 2.821546 2.423541 4.563056 2.566717 0.000000 5.648551 7.234131 4.955431 6.027217 2.544402 2.551167 3.695777 3.646554 1.505854 5.063466 6.055751 0.000000 5.678738 2.828825 1.475607 3.783619 4.688422 2.974931 3.784802 2.486382 4.285795 4.409652 2.502182 5.507483 0.000000 2.823104 2.725361 3.749008 1.481116 5.047011 5.606583 3.745382 4.224826 5.967346 2.500363 2.455987 7.438844 4.958109 0.000000 5.793644 8.139879 5.975972 6.645548 2.970795 3.754363 4.301804 4.618917 2.520269 5.488626 6.915239 1.519726 6.694749 7.953482 0.000000 6.281330 9.152377 7.055470 7.476298 3.759321 4.896627 5.155270 5.671920 3.582226 6.199146 7.901667 2.547232 7.858380 8.698034 1.356655 0.000000 3.056650 6.234045 4.496943 4.298980 1.020855 3.254224 2.159737 3.210855 2.157348 2.950580 4.973280 2.852593 5.692743 5.442183 2.801282 3.275892 0.000000 6.470630 7.460417 5.123645 6.550441 3.380493 2.653423 4.332769 3.957578 2.109938 5.752006 6.363667 1.105507 5.396688 8.005458 2.174319 3.283675 3.836202 0.000000 6.029866 7.661448 5.412771 6.459917 3.040387 3.085355 4.171194 4.141855 2.149612 5.491141 6.497872 1.107847 5.930670 7.848762 2.162349 2.667026 3.255570 1.775476 0.000000 6.144649 3.578273 2.124060 4.408818 4.850898 2.965764 4.123768 2.798281 4.276817 4.894707 3.221814 5.349894 1.102933 5.618471 6.688464 7.787139 5.856946 5.204529 5.588936 0.000000 6.102643 2.312135 2.089552 3.936375 5.584468 4.043001 4.523559 3.367539 5.320546 4.864475 2.517280 6.587875 1.099536 4.847126 7.743535 8.898644 6.560444 6.493330 7.001272 1.806473 0.000000 6.144082 3.592544 2.123307 4.413833 4.841552 2.945407 4.119400 2.790154 4.260948 4.894446 3.229770 5.344029 1.102790 5.626946 6.466226 7.721047 5.844717 5.056514 5.909733 1.791734 1.807253 0.000000 2.274817 3.803665 4.509687 2.090451 5.039287 6.025064 3.904550 4.701564 6.146448 2.486681 3.363753 7.547368 5.835313 1.099859 7.884869 8.493988 5.228207 8.228450 7.938406 6.453292 5.841316 6.458781 0.000000 3.583473 2.688954 4.065194 2.128292 5.687079 6.073042 4.373259 4.702733 6.530235 3.231108 2.733262 8.010498 5.120002 1.102170 8.489371 9.321391 6.119886 8.484857 8.528404 5.931690 4.867812 5.666672 1.810272 0.000000 3.579195 2.693727 4.068196 2.128457 5.683480 6.075079 4.370033 4.702920 6.529232 3.228191 2.736357 8.000858 5.124110 1.102202 8.644176 9.359417 6.118308 8.560946 8.295957 5.657570 4.877236 5.944256 1.810189 1.786099 0.000000 5.849059 8.123105 6.031234 6.659833 3.243760 3.967767 4.433731 4.741067 2.887132 5.549068 6.927427 2.231342 6.744748 7.932196 1.100111 2.127045 3.109648 2.579000 3.123852 6.896732 7.758281 6.385445 7.867857 8.340919 8.722848 0.000000 6.712356 9.894920 7.874134 8.111552 4.497463 5.806940 5.865619 6.497963 4.487506 6.782412 8.639922 3.545118 8.734964 9.252672 2.143619 1.095450 3.870952 4.200352 3.758963 8.743181 9.755624 8.554647 8.956138 9.834013 9.980786 2.472815 0.000000 6.555234 9.411082 7.316451 7.749279 4.070632 5.157945 5.445076 5.944524 3.875034 6.480598 8.167226 2.812726 8.098474 8.964695 2.146751 1.097472 3.600800 3.603913 2.473815 7.894577 9.139725 8.070717 8.758521 9.684596 9.521853 3.115348 1.867620 0.000000 1.0357943 0.3220571 0.2490652 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6549 LenP2D= 21894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.08D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -756.412630220861 -756.090717329000 0.321912891861 -756.673432963088 -0.582715634088 -756.752438613001 -0.079005649912 -756.768399193724 -0.015960580723 -756.773695422015 -0.005296228291 -756.774204790513 -0.000509368498 -756.774238925122 -0.000034134608 -756.774246639274 -0.000007714153 -756.774276132296 -0.000029493022 -756.774275134241 0.000000998056 -756.774276557623 -0.000001423382 -756.774276531323 0.000000026300 -756.774276585351 -0.000000054028 -756.774276587842 -0.000000002490 -756.774276587969 -0.000000000127 -756.774276587973 -0.000000000004 -756.774276587978 -0.000000000006 -756.774276588 18 7.542912877071e+02 -3.946512396137e+03 1.345097767889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49861807e+00 -4.94998292e-02 -2.15083591e-01 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.005371564 0.061810998 -0.001213496 -0.030902707 -0.012659864 0.004887498 -0.006520182 0.010577065 0.000454657 0.005359329 -0.002819709 -0.000769519 0.014722877 0.013917042 -0.002595685 -0.009900118 -0.037888558 0.002515396 -0.017816987 0.012868249 0.002565388 -0.022522128 -0.025833362 0.004932565 0.029393475 0.018572554 -0.003972998 0.008362862 -0.045549687 0.000009010 0.029473408 0.016381934 -0.004764405 0.018305484 -0.005403638 -0.005151619 0.001472522 -0.005479329 -0.000072009 -0.015098975 -0.006732085 0.002419957 -0.010941888 -0.005734249 -0.003341405 0.006645668 0.007526256 0.003253691 0.000610505 0.006937570 0.000286470 -0.001675056 -0.005800040 -0.003016634 0.002346197 0.005659619 -0.001489174 0.003719730 -0.004568130 -0.003543960 -0.005837013 0.004453291 0.000729598 0.004664477 -0.004311546 0.002637145 0.008895096 0.002230530 -0.001363860 -0.005327033 0.000034634 0.004423461 -0.006370005 -0.000231057 -0.002693915 -0.003736674 -0.007239247 0.003243066 0.005324631 0.001626326 0.005460970 0.002724068 0.007654435 -0.003830194 0.061810998 0.013370686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -756.789933975759 -756.789994357259 -0.000060381499 -756.789993072576 0.000001284682 -756.790096259871 -0.000103187295 -756.790096453245 -0.000000193374 -756.790096403273 0.000000049971 -756.790096594614 -0.000000191341 -756.790096616967 -0.000000022352 -756.790096618679 -0.000000001712 -756.790096618739 -0.000000000060 -756.790096618754 -0.000000000015 -756.790096619 11 7.533369620549e+02 -3.922155863849e+03 1.333521934816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 V V V V V V V V V V V V V V V V V V V V V V V -18.747751 -18.745035 -14.077889 -14.068797 -14.060186 -14.013901 -10.041993 -10.021827 -9.995537 -9.987912 -9.958417 -9.936529 -9.934765 -9.933295 -9.923039 -9.919302 -0.987295 -0.966342 -0.953008 -0.895525 -0.859401 -0.825084 -0.760981 -0.721610 -0.679922 -0.659379 -0.645077 -0.603224 -0.586724 -0.573526 -0.540454 -0.520037 -0.499047 -0.473401 -0.453388 -0.440450 -0.432041 -0.419987 -0.409641 -0.405607 -0.398523 -0.392798 -0.380580 -0.368745 -0.359702 -0.353733 -0.347578 -0.344366 -0.343180 -0.330651 -0.297446 -0.259160 -0.253526 -0.251524 -0.238303 -0.232972 -0.214994 -0.199918 -0.075124 -0.051762 -0.029265 -0.014898 0.047996 0.067660 0.073985 0.082920 0.087659 0.093821 0.097713 0.104147 0.111095 0.129870 0.134959 0.143278 0.148845 0.151633 0.157860 0.169119 0.170623 0.177492 0.178078 0.183398 0.199959 0.203300 0.210542 0.213301 0.238234 0.243327 0.247734 0.260138 0.262776 0.267430 0.283589 0.286844 0.294399 0.300820 0.306651 0.309003 0.322885 0.328631 0.335716 0.342061 0.347228 0.356531 0.359701 0.370525 0.381083 0.391867 0.411300 0.421008 0.422608 0.434115 0.452929 0.464017 0.473328 0.481554 0.494128 0.500364 0.522911 0.534940 0.554400 0.577825 0.591396 0.594973 0.611405 0.629985 0.640557 0.665798 0.690869 0.721888 0.763397 0.778481 0.783593 0.787710 0.812396 0.817775 0.832745 0.855543 0.863051 0.871661 0.886756 0.894796 0.914207 0.933271 0.956312 0.978149 0.997240 1.029654 1.060919 1.065955 1.068137 1.084731 1.103806 1.128545 1.137135 1.153094 1.168373 1.191905 1.219498 1.270794 1.288676 1.339237 1.403075 1.432403 1.445834 1.509829 1.676592 1.708271 22.316691 22.388719 22.417007 22.468868 22.551461 22.559255 22.580795 22.622867 22.657869 22.691094 31.456211 31.477263 31.498373 31.554147 41.550197 41.559938 29.117661 29.117525 22.044061 22.044956 22.045810 22.046544 15.958994 15.956326 15.956092 15.952768 15.951475 15.955939 15.957089 15.957094 15.956990 15.956982 2.098571 2.005366 2.484767 2.200660 2.187913 2.116672 1.538245 1.707646 1.546481 1.727045 1.688000 1.717581 1.763774 1.695455 1.480619 1.386977 1.648834 1.532331 1.137386 1.386996 1.454431 1.159154 1.690940 1.117307 1.496623 1.243340 1.926719 2.042893 1.285861 1.449619 1.300252 1.662137 1.498274 1.204262 1.627930 1.298149 1.868302 1.656811 2.312899 2.040488 2.439569 1.864895 1.989884 1.375053 2.216318 2.068468 1.530102 1.877065 2.173664 1.474431 1.481220 1.247620 1.264459 1.148329 1.661290 1.725694 1.640766 1.629978 1.504914 1.633867 1.314163 0.864635 1.577707 1.778175 0.980518 1.890140 1.403568 1.525313 1.633245 0.922097 1.318521 1.540698 1.772034 1.455999 1.656848 1.340921 1.553125 1.788966 1.755402 1.515149 1.903844 2.244931 1.794581 1.687357 2.666336 1.607154 1.647130 1.854913 1.840820 1.724697 2.055748 2.202151 2.398298 1.769301 1.796631 2.655970 2.870237 1.865488 1.994886 2.923839 2.262912 1.861704 2.518435 3.495657 2.489893 2.511334 2.093933 2.108189 2.117155 2.201862 2.076770 2.476324 2.339150 2.406678 2.597650 2.683243 2.649838 2.802527 2.748873 2.766944 2.982859 2.779327 2.748248 2.980656 2.804100 2.987517 2.614248 2.857648 2.873192 2.709779 2.735723 2.630922 2.679007 2.681213 2.660972 2.543017 2.692106 2.632098 2.823681 2.796569 2.703105 2.859145 2.888430 2.882828 2.822011 2.783038 3.818911 3.882509 4.153935 4.239311 5.190487 5.199511 57.401849 57.405870 57.394443 57.402466 57.393195 57.397023 57.399790 57.396677 57.389919 57.395422 80.072939 80.073924 80.072544 80.069504 105.844527 105.843004 7.533369620549D+02 PT2640.500S 2017-06-21T00:51:27.000+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 25 26 27 28 O O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.243107 -0.239813 -0.162558 -0.211005 -0.381254 -0.032399 0.086335 0.086918 0.200983 0.125709 0.195774 -0.605409 -0.631205 -0.621142 -0.040454 -0.575394 0.337630 0.253422 0.219058 0.247382 0.271674 0.247346 0.272014 0.250834 0.250697 0.244926 0.229944 0.223093 0.00000 -14.01390 -10.04199 -10.02183 -9.99554 -9.98791 -9.95842 -9.93653 -9.93477 -9.93329 -9.92304 -9.91930 -0.98730 -0.96634 -0.95301 -0.89553 -0.85940 -0.82508 -0.76098 -0.72161 -0.67992 -0.65938 -0.64508 -0.60322 -0.58672 -0.57353 -0.54045 -0.52004 -0.49905 -0.47340 -0.45339 -0.44045 -0.43204 -0.41999 -0.40964 -0.40561 -0.39852 -0.39280 -0.38058 -0.36874 -0.35970 -0.35373 -0.34758 -0.34437 -0.34318 -0.33065 -0.29745 -0.25916 -0.25353 -0.25152 -0.23830 -0.23297 -0.21499 -0.19992 -0.07512 -0.05176 -0.02926 -0.01490 0.04800 0.06766 0.07398 0.08292 0.08766 0.09382 0.09771 0.10415 0.11110 0.12987 0.13496 0.14328 0.14884 0.15163 0.15786 0.16912 0.17062 0.17749 0.17808 0.18340 0.19996 0.20330 0.21054 0.21330 0.23823 0.24333 0.24773 0.26014 0.26278 0.26743 0.28359 0.28684 0.29440 0.30082 0.30665 0.30900 0.32289 0.32863 0.33572 0.34206 0.34723 0.35653 0.35970 0.37052 0.38108 0.39187 0.41130 0.42101 0.42261 0.43412 0.45293 0.46402 0.47333 0.48155 0.49413 0.50036 0.52291 0.53494 0.55440 0.57783 0.59140 0.59497 0.61140 0.62999 0.64056 0.66580 0.69087 0.72189 0.76340 0.77848 0.78359 0.78771 0.81240 0.81777 0.83275 0.85554 0.86305 0.87166 0.88676 0.89480 0.91421 0.93327 0.95631 0.97815 0.99724 1.02965 1.06092 1.06596 1.06814 1.08473 1.10381 1.12855 1.13713 1.15309 1.16837 1.19191 1.21950 1.27079 1.28868 1.33924 1.40307 1.43240 1.44583 1.50983 1.67659 1.70827 22.31669 22.38872 22.41701 22.46887 22.55146 22.55925 22.58079 22.62287 22.65787 22.69109 31.45621 31.47726 31.49837 31.55415 41.55020 41.55994 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74775 -18.74503 -14.07789 -14.06880 -14.06019 -14.01390 -10.04199 -10.02183 -9.99554 -9.98791 -9.95842 -9.93653 -9.93477 -9.93329 -9.92304 -9.91930 -0.98730 -0.96634 -0.95301 -0.89553 -0.85940 -0.82508 -0.76098 -0.72161 -0.67992 -0.65938 -0.64508 -0.60322 -0.58672 -0.57353 -0.54045 -0.52004 -0.49905 -0.47340 -0.45339 -0.44045 -0.43204 -0.41999 -0.40964 -0.40561 -0.39852 -0.39280 -0.38058 -0.36874 -0.35970 -0.35373 -0.34758 -0.34437 -0.34318 -0.33065 -0.29745 -0.25916 -0.25353 -0.25152 -0.23830 -0.23297 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5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 N 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13253 0.85917 0.97276 0.86644 1.29976 1.02478 1.04884 0.45121 0.22238 0.38914 1.13251 0.85919 0.97199 0.85974 1.05812 1.25259 1.07192 0.24918 0.40828 0.40383 1.15913 0.83109 0.82146 0.70654 0.96096 0.97825 1.16380 0.02916 0.10400 0.40890 1.15926 0.83099 0.82737 0.71832 0.97080 0.95465 1.13874 0.10444 0.08181 0.43315 1.15916 0.83106 0.83289 0.74077 0.98093 1.01437 1.12393 0.13459 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0.50404 0.22808 0.50848 0.24109 0.50849 0.24107 0.51340 0.24019 0.51163 0.26064 0.51181 0.26284 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 25 26 27 28 O O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.267014 -0.267353 -0.163290 -0.219538 -0.403717 -0.062398 0.124657 0.068565 0.186572 0.123317 0.206709 -0.553737 -0.615188 -0.599064 -0.058979 -0.571708 0.348105 0.251641 0.239076 0.246313 0.272325 0.246477 0.267883 0.250425 0.250439 0.246410 0.227725 0.225348 0.00000 1.76146468e+00 -1.91525397e-01 -6.50526639e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4772 -0.4868 -0.1653 4.5066 -90.5614 -99.3307 -91.2838 1.8342 -0.0499 -1.0006 3.1639 -5.6054 2.4415 1.8342 -0.0499 -1.0006 67.2029 -33.9701 -13.6894 -0.5906 58.8070 -2.1784 1.6469 2.5521 -10.0166 -0.0077 -4307.6840 -1332.1953 -163.9810 -142.6306 -60.0156 -7.2552 -103.1679 -25.3052 -91.7300 -857.3482 -674.6563 -241.1066 -15.7889 6.1202 -19.2278 0 -756.7900966 9.504E-9 3.921E-5 2.3522812,-4.1674707,1.8151895,1.3636477,-0.0371124,-0.7439558 C01 [X(C10H12N4O2)] 1.7614647 -0.1915254 -0.0650527 @ -0.000016212 -0.000106116 -0.000001727 0.000070796 0.000004091 0.000011148 0.000040316 -0.000041941 -0.000018469 -0.000022075 -0.000059546 0.000002602 0.000022597 -0.000044019 -0.000056331 -0.000025614 -0.000054304 0.000002314 -0.000036455 -0.000006513 0.000047175 0.000031332 -0.000054255 -0.000062594 0.000052776 0.000108991 0.000036753 0.000035576 0.000179554 0.000005382 -0.000126624 0.000055723 0.000007114 -0.000054739 0.000033239 0.000041635 0.000024433 0.000043396 -0.000008015 0.000029936 -0.000021607 -0.000000231 -0.000011052 -0.000040809 -0.000015788 0.000006202 0.000026410 -0.000016642 -0.000002228 0.000004574 0.000001886 0.000013236 -0.000009365 0.000002782 -0.000003135 0.000004245 -0.000015164 0.000015656 0.000001130 0.000004911 -0.000007572 -0.000009625 -0.000003770 -0.000020073 -0.000019185 0.000016010 -0.000002824 0.000004464 0.000002010 -0.000011240 -0.000002075 0.000004314 -0.000010165 -0.000002769 -0.000002366 0.000004013 0.000001179 0.000006668 0.000005292 0.000002492 0.000010042 -0.000002151 0.000002639 -0.000001646 208.1325999999999 AuxInfo=1/0/N:16,13,14,15,12,9,7,8,10,11,5,6,3,4,1,2/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:28O1O1NNNN2C3C3C3C3C3CCCC3C3HHHHHHHHHHHH/rB:;;;;;s5;s3s6s7;s5s6;s1s4s7;s2s3s4;s9;s3;s4;s12;s15;s5;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000095031 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.1325999999999 0 1 AuxInfo=1/0/N:16,13,14,15,12,9,7,8,10,11,5,6,3,4,1,2/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:28O1O1NNNN2C3C3C3C3C3CCCC3C3HHHHHHHHHHHH/rB:;;;;;s5;s3s6s7;s5s6;s1s4s7;s2s3s4;s9;s3;s4;s12;s15;s5;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31173.inp" -scrdir="/scratch/" chk=000095031-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 000095031 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000192 0.000046 0.025848 0.006506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.130130e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1078.5068546744 184 432 184 58 58 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 28 28 28 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 0 0 0 0 208.1325999999999 AuxInfo=1/0/N:16,13,14,15,12,9,7,8,10,11,5,6,3,4,1,2/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:28O1O1NNNN2C3C3C3C3C3CCCC3C3HHHHHHHHHHHH/rB:;;;;;s5;s3s6s7;s5s6;s1s4s7;s2s3s4;s9;s3;s4;s12;s15;s5;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.723729 0.000000 4.203132 2.347442 0.000000 2.379089 2.344917 2.420807 0.000000 3.111080 5.444970 3.548455 3.741594 0.000000 4.727995 4.822617 2.483101 4.125468 2.274097 0.000000 2.418422 4.085103 2.434016 2.371345 1.397715 2.311305 0.000000 3.692814 3.588309 1.386105 2.744929 2.219110 1.390949 1.402832 0.000000 4.414370 5.760064 3.531048 4.536938 1.387313 1.364177 2.248049 2.177251 0.000000 1.269651 3.698107 2.934130 1.440998 2.581019 3.684461 1.437651 2.509147 3.663522 0.000000 3.712460 1.263951 1.417314 1.426259 4.182900 3.745686 2.821547 2.423541 4.563056 2.566717 0.000000 5.648550 7.234131 4.955431 6.027217 2.544402 2.551167 3.695777 3.646554 1.505854 5.063465 6.055752 0.000000 5.678738 2.828824 1.475608 3.783619 4.688422 2.974931 3.784803 2.486382 4.285795 4.409652 2.502182 5.507484 0.000000 2.823104 2.725361 3.749007 1.481116 5.047011 5.606583 3.745382 4.224826 5.967346 2.500363 2.455986 7.438844 4.958109 0.000000 5.793643 8.139878 5.975972 6.645548 2.970795 3.754363 4.301804 4.618917 2.520269 5.488625 6.915239 1.519727 6.694750 7.953481 0.000000 6.281330 9.152377 7.055471 7.476298 3.759322 4.896627 5.155270 5.671921 3.582226 6.199146 7.901668 2.547233 7.858381 8.698035 1.356655 0.000000 3.056649 6.234045 4.496943 4.298981 1.020856 3.254224 2.159737 3.210855 2.157348 2.950580 4.973280 2.852592 5.692743 5.442183 2.801282 3.275893 0.000000 6.470630 7.460417 5.123646 6.550441 3.380494 2.653423 4.332769 3.957578 2.109939 5.752006 6.363668 1.105507 5.396688 8.005458 2.174320 3.283676 3.836202 0.000000 6.029866 7.661449 5.412772 6.459917 3.040388 3.085356 4.171194 4.141855 2.149613 5.491141 6.497873 1.107847 5.930671 7.848763 2.162349 2.667026 3.255570 1.775476 0.000000 6.144649 3.578272 2.124060 4.408818 4.850898 2.965764 4.123768 2.798281 4.276818 4.894708 3.221814 5.349894 1.102933 5.618471 6.688464 7.787140 5.856946 5.204529 5.588936 0.000000 6.102643 2.312135 2.089552 3.936375 5.584468 4.043000 4.523559 3.367539 5.320546 4.864475 2.517280 6.587875 1.099535 4.847126 7.743535 8.898644 6.560444 6.493329 7.001272 1.806473 0.000000 6.144081 3.592543 2.123307 4.413832 4.841552 2.945407 4.119400 2.790154 4.260948 4.894446 3.229770 5.344029 1.102789 5.626945 6.466226 7.721047 5.844717 5.056514 5.909734 1.791734 1.807253 0.000000 2.274817 3.803665 4.509687 2.090451 5.039287 6.025064 3.904551 4.701564 6.146448 2.486681 3.363752 7.547368 5.835312 1.099859 7.884868 8.493989 5.228207 8.228450 7.938407 6.453292 5.841316 6.458780 0.000000 3.583473 2.688954 4.065193 2.128291 5.687079 6.073042 4.373259 4.702733 6.530235 3.231108 2.733261 8.010498 5.120002 1.102171 8.489370 9.321391 6.119886 8.484856 8.528404 5.931689 4.867813 5.666671 1.810272 0.000000 3.579195 2.693727 4.068195 2.128456 5.683479 6.075079 4.370033 4.702920 6.529231 3.228191 2.736356 8.000858 5.124110 1.102201 8.644175 9.359417 6.118308 8.560946 8.295958 5.657570 4.877237 5.944255 1.810188 1.786099 0.000000 5.849059 8.123105 6.031234 6.659833 3.243760 3.967766 4.433731 4.741067 2.887132 5.549068 6.927427 2.231342 6.744748 7.932195 1.100111 2.127046 3.109648 2.579000 3.123851 6.896732 7.758280 6.385445 7.867857 8.340918 8.722848 0.000000 6.712356 9.894921 7.874134 8.111552 4.497464 5.806940 5.865619 6.497964 4.487507 6.782413 8.639922 3.545118 8.734965 9.252673 2.143619 1.095450 3.870952 4.200352 3.758963 8.743182 9.755624 8.554647 8.956139 9.834013 9.980786 2.472815 0.000000 6.555234 9.411082 7.316451 7.749279 4.070633 5.157945 5.445076 5.944524 3.875034 6.480598 8.167226 2.812726 8.098474 8.964695 2.146751 1.097472 3.600800 3.603913 2.473815 7.894577 9.139725 8.070717 8.758521 9.684595 9.521852 3.115348 1.867621 0.000000 C10H12N4O2 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 0 0 0 0 208.1325999999999 AuxInfo=1/0/N:16,13,14,15,12,9,7,8,10,11,5,6,3,4,1,2/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:28O1O1NNNN2C3C3C3C3C3CCCC3C3HHHHHHHHHHHH/rB:;;;;;s5;s3s6s7;s5s6;s1s4s7;s2s3s4;s9;s3;s4;s12;s15;s5;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0357943 0.3220571 0.2490652 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= 7260 NPrTT= 37500 LenC2= 6549 LenP2D= 21894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.08D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -756.430795155457 -755.992678558603 0.438116596854 -756.536685142996 -0.544006584393 -756.780354965153 -0.243669822157 -756.782607589143 -0.002252623990 -756.789635444995 -0.007027855853 -756.789912255390 -0.000276810394 -756.790023494046 -0.000111238656 -756.790049612311 -0.000026118265 -756.790052427363 -0.000002815052 -756.790071942057 -0.000019514694 -756.790071647337 0.000000294720 -756.790072260677 -0.000000613340 -756.790072304315 -0.000000043638 -756.790072334615 -0.000000030300 -756.790072338019 -0.000000003404 -756.790072338161 -0.000000000142 -756.790072338217 -0.000000000057 -756.790072338207 0.000000000010 -756.790072338 19 7.533371433319e+02 -3.922156009610e+03 1.333521939266e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022843. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.40D-15 1.15D-09 XBig12= 3.78D+02 1.33D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 2.14D+02 2.40D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 6.62D-01 8.71D-02. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 3.25D-04 1.95D-03. 63 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 6.58D-08 2.49D-05. 11 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 5.26D-12 2.52D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 9.94D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.392 6.050 151.991 6.943 1.793 78.767 339.432 23.074 339.141 18.871 9.713 128.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1370.800S 2017-06-21T00:57:23.000+02:00 -18.74775 -18.74504 -14.07789 -14.06879 -14.06018 -14.01390 -10.04199 -10.02182 -9.99554 -9.98791 -9.95841 -9.93653 -9.93476 -9.93329 -9.92304 -9.91930 -0.98729 -0.96634 -0.95301 -0.89553 -0.85940 -0.82508 -0.76098 -0.72161 -0.67992 -0.65938 -0.64508 -0.60322 -0.58672 -0.57353 -0.54045 -0.52004 -0.49904 -0.47340 -0.45339 -0.44045 -0.43204 -0.41999 -0.40964 -0.40561 -0.39852 -0.39280 -0.38058 -0.36874 -0.35970 -0.35373 -0.34758 -0.34437 -0.34318 -0.33065 -0.29745 -0.25916 -0.25353 -0.25152 -0.23831 -0.23297 -0.21500 -0.19992 -0.07513 -0.05177 -0.02927 -0.01490 0.04800 0.06767 0.07398 0.08291 0.08765 0.09382 0.09771 0.10414 0.11108 0.12987 0.13496 0.14328 0.14885 0.15163 0.15784 0.16896 0.17061 0.17750 0.17809 0.18341 0.19994 0.20330 0.21052 0.21330 0.23820 0.24332 0.24774 0.26013 0.26279 0.26742 0.28360 0.28685 0.29443 0.30085 0.30668 0.30900 0.32288 0.32863 0.33573 0.34205 0.34723 0.35654 0.35972 0.37052 0.38109 0.39186 0.41129 0.42097 0.42257 0.43409 0.45294 0.46397 0.47335 0.48156 0.49412 0.50034 0.52289 0.53494 0.55440 0.57783 0.59138 0.59498 0.61142 0.63000 0.64056 0.66580 0.69086 0.72191 0.76336 0.77847 0.78358 0.78771 0.81238 0.81774 0.83275 0.85552 0.86306 0.87164 0.88677 0.89479 0.91421 0.93326 0.95630 0.97816 0.99719 1.02963 1.06089 1.06597 1.06813 1.08473 1.10381 1.12854 1.13710 1.15309 1.16837 1.19187 1.21949 1.27077 1.28868 1.33923 1.40304 1.43241 1.44576 1.50980 1.67657 1.70828 22.31669 22.38872 22.41701 22.46886 22.55147 22.55926 22.58080 22.62286 22.65787 22.69110 31.45621 31.47727 31.49838 31.55415 41.55019 41.55994 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 25 26 27 28 O O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.267032 -0.267222 -0.162987 -0.219608 -0.403660 -0.062242 0.124677 0.068492 0.186464 0.123284 0.206414 -0.553796 -0.615338 -0.598964 -0.059019 -0.571644 0.348103 0.251651 0.239080 0.246336 0.272376 0.246496 0.267850 0.250403 0.250414 0.246429 0.227713 0.225331 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N N C C C C C C C C C C -0.267032 -0.267222 -0.162987 -0.219608 -0.055556 -0.062242 0.124677 0.068492 0.186464 0.123284 0.206414 -0.063065 0.149870 0.169703 0.187410 -0.118600 0.00000 -1.74592460e+00 3.06142202e-01 -4.52909521e-02 2.04391527e+02 6.04994248e+00 1.51990621e+02 6.94276440e+00 1.79271786e+00 7.87673670e+01 -9.2114 -5.1698 -0.0008 -0.0007 -0.0005 3.9920 32.8978 55.5006 74.8000 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 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|A|A|A|A|A|A|A|A|A|A|A|A 32.8437 55.4856 74.7888 80.1369 107.9573 112.4857 120.1127 149.6092 185.4356 204.9773 259.4906 297.6057 320.7328 336.3705 355.1924 370.5492 388.3130 416.0244 442.9686 484.9718 512.4900 607.8175 638.2829 664.1736 681.9083 704.8883 707.8912 744.4314 765.7144 770.4619 900.0850 926.5411 936.5741 961.5280 964.6260 988.9387 1010.6651 1040.1975 1101.5846 1106.3097 1130.0393 1132.3262 1182.1467 1205.3031 1209.9916 1226.5861 1263.2398 1272.8509 1290.6190 1298.8895 1372.8030 1381.2823 1416.9510 1424.9598 1427.2798 1449.4415 1463.2620 1473.4016 1478.1118 1478.6814 1481.8999 1524.3449 1578.0222 1615.1598 1655.2279 1659.2129 2987.6022 3007.1351 3012.0099 3051.2054 3088.8097 3096.4519 3102.6601 3104.3921 3137.3516 3139.0094 3201.4124 3574.2640 3.8719 3.5953 1.7340 1.3797 1.4255 2.7411 2.8958 3.6598 4.4377 4.2945 3.7668 3.2672 4.7231 4.7512 3.8337 5.4161 6.3037 2.4807 5.4957 7.2862 4.2359 2.0225 6.2907 6.1094 6.9115 10.6440 1.2111 10.8126 4.6946 3.2680 1.4311 3.8160 2.6713 1.6304 2.2356 5.0248 1.1388 3.0973 1.7301 3.3992 1.3023 1.2998 2.6210 1.8034 1.6601 2.7390 4.3278 1.6414 1.3451 3.8514 4.3512 4.0032 1.3102 1.1900 1.3141 1.3644 1.9186 1.0439 1.0498 1.0814 1.3557 4.1111 8.2884 10.5279 5.3044 8.2735 1.0627 1.0335 1.0327 1.0967 1.0617 1.1025 1.0932 1.1022 1.1025 1.1012 1.1145 1.0820 0.0025 0.0065 0.0057 0.0052 0.0098 0.0204 0.0246 0.0483 0.0899 0.1063 0.1494 0.1705 0.2863 0.3167 0.2850 0.4382 0.5600 0.2530 0.6354 1.0097 0.6555 0.4402 1.5100 1.5879 1.8935 3.1160 0.3576 3.5304 1.6217 1.1430 0.6831 1.9302 1.3806 0.8881 1.2256 2.8954 0.6854 1.9745 1.2370 2.4512 0.9798 0.9819 2.1581 1.5436 1.4320 2.4280 4.0690 1.5668 1.3200 3.8284 4.8315 4.5001 1.5499 1.4237 1.5773 1.6888 2.4204 1.3352 1.3513 1.3931 1.7541 5.6282 12.1604 16.1817 8.5626 13.4197 5.5885 5.5065 5.5201 6.0155 5.9681 6.2282 6.2004 6.2582 6.3940 6.3929 6.7298 8.1442 0.2008 0.1139 0.2741 0.0997 1.8320 0.0817 3.2380 1.6154 12.4149 8.0299 2.1222 0.2346 2.3259 19.7429 3.2737 1.8967 21.2655 10.2662 9.1099 30.2558 1.8277 11.8248 0.6682 1.2840 4.1419 12.0620 92.6525 8.4229 2.4745 4.7217 6.0487 4.3329 5.9992 94.1691 28.2764 1.8818 23.4986 41.3296 8.5518 13.3660 0.3004 0.1363 20.2309 21.3403 54.0256 5.1358 27.8263 33.9029 11.7299 79.5109 27.2098 38.4115 24.2805 2.4978 73.0289 124.4861 104.4145 18.8317 11.8557 13.7529 107.3453 43.8025 3.3894 593.6107 97.4986 337.7529 14.5312 35.9584 27.6231 3.0581 11.1540 18.1086 7.3632 17.7383 0.7376 0.4689 20.8399 76.1898 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.01 0.11 0.01 -0.01 -0.14 0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.03 0.13 0.01 0.02 0.08 -0.01 0.02 0.09 0.00 0.02 0.05 0.00 0.03 0.13 -0.02 0.01 0.07 0.00 -0.01 -0.06 0.00 0.04 0.14 0.03 0.00 -0.07 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