Gaussian 09 GINC-KIMIK2021 CBGUSER 000242168 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.17839999999984 0 1 AuxInfo=1/0/N:14,11,18,16,13,10,17,15,12,8,7,9,3,4,5,6,2,1/E:(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.2,13.1,14.1,15.1,16.1/rA:29SOO1O1O1O1NN2NCCC3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;;;s5s6;s2s7;s10;s1s7s8;s3s7;s13;s1s9;s8s15;s2s4;s17;s10;s11;s11;s11;s14;s14;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28290.inp" -scrdir="/scratch/" chk=000242168.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000242168 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 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0 0 0 2 2 2 0 0 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 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 1 2 2 3 4 5 6 7 7 7 8 8 9 10 10 11 11 11 13 14 14 14 15 16 17 18 18 18 12 15 10 17 13 17 9 9 10 12 13 12 16 15 11 19 20 21 22 14 23 24 25 16 26 18 27 28 29 1.8449 1.8205 1.4896 1.4091 1.2624 1.2521 1.2968 1.2983 1.4964 1.4059 1.4348 1.3393 1.3831 1.4366 1.5262 1.0996 1.1031 1.1044 1.0981 1.5149 1.0995 1.1049 1.1051 1.3877 1.0899 1.5085 1.1042 1.0987 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 10 10 10 12 12 5 5 6 2 2 2 7 7 11 10 10 10 20 20 21 1 1 7 3 3 7 13 13 13 23 23 24 1 1 9 8 8 15 2 2 4 17 17 17 27 27 28 1 2 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 15 17 12 13 13 16 6 15 15 7 11 19 11 19 19 20 21 22 21 22 22 7 8 8 7 14 14 23 24 25 24 25 25 9 16 16 15 26 26 4 18 18 27 28 29 28 29 29 84.9781 116.5622 118.8894 120.8687 120.2201 111.9587 124.6644 117.8539 117.4817 109.7927 107.2408 107.3238 115.2834 105.8384 111.1188 108.8052 109.8902 110.8086 108.4548 109.4089 109.4321 122.231 115.4344 122.3295 119.0668 121.9074 119.0248 107.0089 110.8086 112.3663 109.1933 108.466 108.9164 121.3464 112.3764 126.2749 115.2503 120.1006 124.6491 122.7322 110.8825 126.3852 109.1335 111.3 109.5002 109.5268 107.1548 110.1285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 17 17 17 10 10 12 12 12 13 13 13 10 10 13 13 10 10 12 12 16 16 12 12 5 5 6 6 2 2 2 7 7 7 19 19 19 3 3 3 7 7 7 1 1 9 9 2 2 2 4 4 4 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 12 12 15 15 10 10 10 17 17 10 10 10 10 10 10 12 12 12 12 13 13 13 13 12 12 16 16 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 7 8 9 16 7 11 19 4 18 2 11 19 2 11 19 1 8 1 8 3 14 3 14 1 7 15 26 1 16 1 16 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 8 26 8 26 27 28 29 27 28 29 178.773 -0.4241 179.8499 0.3684 82.5186 -151.5407 -32.0699 1.4343 -178.5977 60.2218 -61.0001 175.7561 -118.0849 120.6931 -2.5506 -175.0341 4.1077 3.2839 -177.5743 177.4669 -2.9011 -0.8174 178.8146 0.3679 -178.8283 -0.0617 -179.9931 -179.8934 -0.4881 0.1721 179.5775 63.3371 -178.0543 -56.9913 -174.0681 -55.4595 65.6035 -53.6695 64.9391 -173.9979 1.3092 -117.6402 120.2595 -178.3118 62.7387 -59.3616 -0.2687 179.6591 -179.7195 0.2083 118.2371 -2.76 -124.7587 -61.7964 177.2065 55.2079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 174 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 29 29 29 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= 9045 NPrTT= 46163 LenC2= 7972 LenP2D= 25586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.01D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. local minimum Step number 1 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00417 0.00419 0.00507 0.00569 0.00653 0.00824 0.00868 0.00992 0.01097 0.01208 0.01208 0.01231 0.01402 0.01490 0.01572 0.01614 0.02081 0.02158 0.04471 0.05244 0.05653 0.05886 0.07005 0.07178 0.07554 0.07584 0.08186 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.18166 0.19798 0.22801 0.23660 0.24597 0.24991 0.24993 0.24998 0.24999 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.29777 0.30861 0.31501 0.32759 0.33121 0.33149 0.33201 0.33221 0.33304 0.33344 0.33497 0.33727 0.33737 0.33826 0.33896 0.34825 0.40061 0.40302 0.44150 0.44657 0.45383 0.47363 0.55339 0.67662 0.68098 0.78827 0.82462 RFO step: Lambda=-2.21741181D-06 EMin= 4.16703457D-03 1 2 3 0.00190086 0.00000293 0.00000000 0.00000229 0.00000058 0.00000058 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 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 3.48633 3.44025 2.81487 2.66275 2.38554 2.36615 2.45054 2.45347 2.82777 2.65676 2.71145 2.53089 2.61362 2.71470 2.88409 2.07794 2.08451 2.08700 2.07506 2.86278 2.07777 2.08791 2.08840 2.62229 2.05960 2.85066 2.08665 2.07624 2.08521 1.48315 2.03439 2.07501 2.10956 2.09824 1.95405 2.17580 2.05694 2.05044 1.91624 1.87170 1.87315 2.01208 1.84723 1.93939 1.89901 1.91795 1.93397 1.89289 1.90955 1.90995 2.13333 2.01471 2.13505 2.07811 2.12769 2.07737 1.86766 1.93398 1.96116 1.90578 1.89309 1.90095 2.11789 1.96134 2.20391 2.01150 2.09615 2.17554 2.14208 1.93527 2.20584 1.90474 1.94255 1.91114 1.91160 1.87020 1.92210 3.12018 -0.00740 3.13897 0.00643 1.44022 -2.64488 -0.55973 0.02503 -3.11712 1.05107 -1.06465 3.06752 -2.06097 2.10649 -0.04452 -3.05492 0.07169 0.05731 -3.09926 3.09738 -0.05063 -0.01427 3.12090 0.00642 -3.12114 -0.00108 -3.14147 -3.13973 -0.00852 0.00300 3.13422 1.10544 -3.10763 -0.99469 -3.03806 -0.96795 1.14500 -0.93671 1.13340 -3.03684 0.02285 -2.05321 2.09892 -3.11213 1.09500 -1.03606 -0.00469 3.13564 -3.13670 0.00364 2.06363 -0.04817 -2.17745 -1.07855 3.09284 0.96356 -0.00003 -0.00003 0.00006 0.00005 -0.00006 0.00005 -0.00004 -0.00002 0.00010 0.00003 0.00002 0.00002 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00004 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00007 0.00004 -0.00011 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00010 -0.00001 0.00011 -0.00002 -0.00003 0.00005 0.00001 -0.00007 0.00012 0.00002 -0.00005 -0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00005 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00011 0.00019 0.00011 -0.00008 0.00006 -0.00005 -0.00002 0.00031 0.00007 0.00004 0.00003 -0.00008 -0.00009 -0.00010 -0.00007 -0.00005 0.00006 0.00001 0.00013 -0.00001 0.00007 -0.00001 0.00003 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00007 0.00013 0.00029 0.00016 -0.00045 0.00001 0.00000 -0.00002 0.00003 -0.00011 0.00000 0.00004 -0.00007 0.00008 0.00007 0.00034 -0.00006 -0.00015 0.00004 0.00006 -0.00022 -0.00039 -0.00005 0.00045 -0.00009 -0.00012 0.00018 0.00006 -0.00048 0.00074 0.00011 -0.00022 -0.00022 -0.00006 -0.00007 0.00012 0.00003 -0.00001 -0.00002 0.00004 0.00000 -0.00004 0.00001 0.00009 0.00008 -0.00023 -0.00001 0.00006 -0.00136 -0.00196 0.00073 0.00188 0.00035 0.00020 0.00029 0.00132 -0.00181 0.00030 0.00044 0.00033 0.00005 0.00018 0.00008 -0.00015 0.00048 0.00011 0.00075 0.00210 -0.00206 0.00182 -0.00233 0.00152 0.00093 0.00004 -0.00050 0.00274 0.00143 -0.00103 -0.00234 0.00115 0.00136 0.00095 0.00096 0.00117 0.00076 0.00107 0.00128 0.00087 -0.00242 -0.00232 -0.00222 0.00185 0.00195 0.00206 -0.00157 -0.00099 -0.00035 0.00022 -0.00282 -0.00259 -0.00278 -0.00609 -0.00586 -0.00605 -0.00013 -0.00011 0.00019 0.00011 -0.00008 0.00006 -0.00005 -0.00002 0.00031 0.00007 0.00004 0.00003 -0.00008 -0.00009 -0.00010 -0.00007 -0.00005 0.00006 0.00001 0.00013 -0.00001 0.00007 -0.00001 0.00003 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00007 0.00013 0.00029 0.00016 -0.00045 0.00001 0.00000 -0.00002 0.00002 -0.00011 0.00000 0.00004 -0.00007 0.00008 0.00007 0.00034 -0.00006 -0.00015 0.00004 0.00006 -0.00022 -0.00039 -0.00005 0.00045 -0.00009 -0.00012 0.00018 0.00006 -0.00048 0.00074 0.00011 -0.00022 -0.00022 -0.00006 -0.00007 0.00012 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00001 0.00009 0.00008 -0.00023 -0.00001 0.00006 -0.00136 -0.00196 0.00073 0.00188 0.00035 0.00020 0.00029 0.00132 -0.00181 0.00030 0.00044 0.00033 0.00005 0.00018 0.00008 -0.00015 0.00048 0.00011 0.00075 0.00210 -0.00206 0.00182 -0.00233 0.00152 0.00093 0.00004 -0.00050 0.00274 0.00143 -0.00103 -0.00234 0.00115 0.00136 0.00095 0.00096 0.00117 0.00076 0.00107 0.00128 0.00087 -0.00242 -0.00232 -0.00222 0.00185 0.00195 0.00206 -0.00157 -0.00099 -0.00035 0.00022 -0.00282 -0.00259 -0.00278 -0.00609 -0.00586 -0.00605 3.48620 3.44014 2.81507 2.66286 2.38547 2.36621 2.45049 2.45345 2.82808 2.65683 2.71149 2.53092 2.61354 2.71462 2.88399 2.07787 2.08446 2.08706 2.07507 2.86291 2.07776 2.08798 2.08839 2.62232 2.05960 2.85064 2.08668 2.07625 2.08519 1.48322 2.03452 2.07530 2.10972 2.09779 1.95405 2.17580 2.05691 2.05047 1.91613 1.87170 1.87319 2.01201 1.84731 1.93946 1.89934 1.91788 1.93382 1.89293 1.90961 1.90973 2.13294 2.01466 2.13550 2.07802 2.12756 2.07755 1.86772 1.93350 1.96190 1.90589 1.89287 1.90073 2.11784 1.96127 2.20403 2.01152 2.09614 2.17552 2.14212 1.93527 2.20579 1.90475 1.94264 1.91121 1.91137 1.87019 1.92217 3.11882 -0.00936 3.13971 0.00831 1.44057 -2.64469 -0.55943 0.02635 -3.11893 1.05137 -1.06422 3.06786 -2.06093 2.10667 -0.04444 -3.05507 0.07217 0.05743 -3.09851 3.09948 -0.05269 -0.01244 3.11857 0.00794 -3.12021 -0.00104 3.14121 -3.13699 -0.00709 0.00198 3.13188 1.10659 -3.10627 -0.99374 -3.03710 -0.96678 1.14576 -0.93564 1.13468 -3.03597 0.02043 -2.05553 2.09670 -3.11027 1.09695 -1.03400 -0.00626 3.13465 -3.13705 0.00385 2.06081 -0.05076 -2.18023 -1.08464 3.08698 0.95751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000031 0.008788 0.001901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.108688e-06 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 1 2 2 3 4 5 6 7 7 7 8 8 9 10 10 11 11 11 13 14 14 14 15 16 17 18 18 18 12 15 10 17 13 17 9 9 10 12 13 12 16 15 11 19 20 21 22 14 23 24 25 16 26 18 27 28 29 1.8449 1.8205 1.4896 1.4091 1.2624 1.2521 1.2968 1.2983 1.4964 1.4059 1.4348 1.3393 1.3831 1.4366 1.5262 1.0996 1.1031 1.1044 1.0981 1.5149 1.0995 1.1049 1.1051 1.3877 1.0899 1.5085 1.1042 1.0987 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 12 10 10 10 12 12 5 5 6 2 2 2 7 7 11 10 10 10 20 20 21 1 1 7 3 3 7 13 13 13 23 23 24 1 1 9 8 8 15 2 2 4 17 17 17 27 27 28 1 2 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 15 17 12 13 13 16 6 15 15 7 11 19 11 19 19 20 21 22 21 22 22 7 8 8 7 14 14 23 24 25 24 25 25 9 16 16 15 26 26 4 18 18 27 28 29 28 29 29 84.9781 116.5622 118.8894 120.8687 120.2201 111.9587 124.6644 117.8539 117.4817 109.7927 107.2408 107.3238 115.2834 105.8384 111.1188 108.8052 109.8902 110.8086 108.4548 109.4089 109.4321 122.231 115.4344 122.3295 119.0668 121.9074 119.0248 107.0089 110.8086 112.3663 109.1933 108.466 108.9164 121.3464 112.3764 126.2749 115.2503 120.1006 124.6491 122.7322 110.8825 126.3852 109.1335 111.3 109.5002 109.5268 107.1548 110.1285 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 12 12 17 17 17 10 10 12 12 12 13 13 13 10 10 13 13 10 10 12 12 16 16 12 12 5 5 6 6 2 2 2 7 7 7 19 19 19 3 3 3 7 7 7 1 1 9 9 2 2 2 4 4 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 12 12 15 15 10 10 10 17 17 10 10 10 10 10 10 12 12 12 12 13 13 13 13 12 12 16 16 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 7 8 9 16 7 11 19 4 18 2 11 19 2 11 19 1 8 1 8 3 14 3 14 1 7 15 26 1 16 1 16 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 8 26 8 26 27 28 29 27 28 178.773 -0.4241 179.8499 0.3684 82.5186 -151.5407 -32.0699 1.4343 -178.5977 60.2218 -61.0001 175.7561 -118.0849 120.6931 -2.5506 -175.0341 4.1077 3.2839 -177.5743 177.4669 -2.9011 -0.8174 178.8146 0.3679 -178.8283 -0.0617 180.0069 -179.8934 -0.4881 0.1721 179.5775 63.3371 -178.0543 -56.9913 -174.0681 -55.4595 65.6035 -53.6695 64.9391 -173.9979 1.3092 -117.6402 120.2595 -178.3118 62.7387 -59.3616 -0.2687 179.6591 -179.7195 0.2083 118.2371 -2.76 -124.7587 -61.7964 177.2065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.17839999999984 AuxInfo=1/0/N:14,11,18,16,13,10,17,15,12,8,7,9,3,4,5,6,2,1/E:(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.2,13.1,14.1,15.1,16.1/rA:29SOO1O1O1O1NN2NCCC3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;;;s5s6;s2s7;s10;s1s7s8;s3s7;s13;s1s9;s8s15;s2s4;s17;s10;s11;s11;s11;s14;s14;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.688887 0.000000 2.584910 4.563333 0.000000 5.500251 2.336928 4.416920 0.000000 4.029149 6.973809 6.610526 8.510563 0.000000 3.009833 7.213532 5.393716 8.229094 2.298356 0.000000 2.854259 2.442855 2.326437 3.257264 6.160224 5.779897 0.000000 2.705482 2.958186 4.096934 4.800849 4.231120 4.667325 2.405025 0.000000 2.845856 6.415420 5.424187 7.726224 1.296772 1.298320 5.268757 3.714669 0.000000 4.232652 1.489567 3.691623 2.766461 7.030690 7.018257 1.496392 2.851999 6.327467 0.000000 4.899650 2.428104 4.723054 4.156255 7.129203 7.434914 2.553284 3.008418 6.602317 1.526197 0.000000 1.844886 2.991382 2.758058 4.252549 4.754927 4.521393 1.405898 1.339288 3.896489 2.499698 3.125214 0.000000 3.129528 3.549286 1.262374 3.450648 6.969541 6.125131 1.434836 3.702937 5.904961 2.549736 3.670971 2.462914 0.000000 4.641033 3.982568 2.431079 3.236084 8.464222 7.626718 2.542242 4.946664 7.417327 2.938630 4.038271 3.837735 1.514918 0.000000 1.820501 5.035883 4.339627 6.403462 2.342236 2.338955 3.866072 2.340050 1.436559 4.891286 5.208243 2.475849 4.628095 6.122216 0.000000 2.676420 4.215101 4.792355 5.976684 2.863605 3.649109 3.592641 1.383067 2.519557 4.227173 4.312234 2.256520 4.710165 6.089396 1.387654 0.000000 5.295966 1.409069 4.804591 1.252111 7.807037 7.840523 3.163318 4.080634 7.173362 2.466053 3.682191 3.865854 3.841825 4.000133 5.854102 5.225082 0.000000 6.141719 2.403416 6.049442 2.466638 8.038865 8.319078 4.443824 4.753719 7.576511 3.787242 4.779516 4.826918 5.215612 5.472823 6.387770 5.675975 1.508504 0.000000 4.933715 2.098424 3.795924 2.375998 8.038763 7.846382 2.084817 3.917515 7.259730 1.099598 2.178926 3.370550 2.539135 2.316148 5.830935 5.278330 2.537002 3.998079 0.000000 5.954867 2.679287 5.644202 4.289047 8.047262 8.475535 3.476557 3.930056 7.596590 2.152071 1.103075 4.146592 4.501940 4.587440 6.209873 5.217185 3.788102 4.763147 2.462216 0.000000 4.987831 3.398114 4.597029 4.816171 7.407471 7.541862 2.787954 3.513413 6.808550 2.166991 1.104393 3.413421 3.621220 3.904608 5.454397 4.723464 4.555812 5.773326 2.551387 1.791014 0.000000 4.666892 2.654352 5.074880 4.752574 6.305885 6.884613 2.875243 2.367746 5.928402 2.173876 1.098072 2.927518 4.189963 4.851583 4.597426 3.530742 4.050675 4.913183 3.089899 1.796540 1.797875 0.000000 5.019698 5.023547 2.503971 4.033146 8.992466 7.896350 3.425106 5.792456 7.861162 4.018124 5.087393 4.578311 2.116218 1.099508 6.665903 6.825089 4.922029 6.344536 3.409505 5.657295 4.850560 5.875387 0.000000 5.155766 3.607998 3.141786 2.322071 8.848537 8.129459 2.869214 5.187386 7.853384 2.910913 4.193876 4.197512 2.169090 1.104876 6.530116 6.386048 3.289479 4.716154 2.113224 4.559579 4.310016 5.033590 1.796783 0.000000 5.193834 4.183016 3.173419 3.774278 8.863375 8.172671 2.870033 5.162635 7.879165 2.923399 3.655075 4.196360 2.188709 1.105135 6.547426 6.376386 4.421418 5.929186 2.195350 4.099287 3.312553 4.589491 1.788853 1.798268 0.000000 3.734752 4.746967 5.874429 6.696698 2.700167 4.140797 4.526132 2.147723 2.869212 4.929807 4.799078 3.268279 5.730675 7.058632 2.198450 1.089891 5.806073 6.055900 6.018637 5.580257 5.278929 3.856495 7.844706 7.303047 7.282832 0.000000 6.016863 3.122621 6.018588 2.817662 7.866268 8.007130 4.746301 5.020649 7.368337 4.413156 5.550047 4.988886 5.374986 5.745079 6.293662 5.768800 2.141682 1.104210 4.644635 5.682713 6.495647 5.627816 6.496346 4.994165 6.371994 6.190641 0.000000 6.177810 2.428249 6.471985 3.339112 7.564806 8.140114 4.639783 4.410991 7.263235 3.917589 4.622036 4.788329 5.647242 6.074129 6.116642 5.232296 2.164908 1.098700 4.362299 4.581398 5.689901 4.535791 7.016015 5.443686 6.434338 5.433872 1.799288 0.000000 7.178334 3.168079 6.860978 2.786367 9.130286 9.415242 5.287409 5.769552 8.679215 4.463847 5.388958 5.822344 5.955758 5.969727 7.480234 6.741113 2.145803 1.103446 4.465537 5.174002 6.370700 5.637210 6.816534 5.087356 6.362099 7.090341 1.776412 1.805310 0.000000 0.6213376 0.2283307 0.1995346 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 0 262.17839999999984 AuxInfo=1/0/N:14,11,18,16,13,10,17,15,12,8,7,9,3,4,5,6,2,1/E:(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.2,13.1,14.1,15.1,16.1/rA:29SOO1O1O1O1NN2NCCC3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;;;s5s6;s2s7;s10;s1s7s8;s3s7;s13;s1s9;s8s15;s2s4;s17;s10;s11;s11;s11;s14;s14;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.688887 0.000000 2.584910 4.563333 0.000000 5.500251 2.336928 4.416920 0.000000 4.029149 6.973809 6.610526 8.510563 0.000000 3.009833 7.213532 5.393716 8.229094 2.298356 0.000000 2.854259 2.442855 2.326437 3.257264 6.160224 5.779897 0.000000 2.705482 2.958186 4.096934 4.800849 4.231120 4.667325 2.405025 0.000000 2.845856 6.415420 5.424187 7.726224 1.296772 1.298320 5.268757 3.714669 0.000000 4.232652 1.489567 3.691623 2.766461 7.030690 7.018257 1.496392 2.851999 6.327467 0.000000 4.899650 2.428104 4.723054 4.156255 7.129203 7.434914 2.553284 3.008418 6.602317 1.526197 0.000000 1.844886 2.991382 2.758058 4.252549 4.754927 4.521393 1.405898 1.339288 3.896489 2.499698 3.125214 0.000000 3.129528 3.549286 1.262374 3.450648 6.969541 6.125131 1.434836 3.702937 5.904961 2.549736 3.670971 2.462914 0.000000 4.641033 3.982568 2.431079 3.236084 8.464222 7.626718 2.542242 4.946664 7.417327 2.938630 4.038271 3.837735 1.514918 0.000000 1.820501 5.035883 4.339627 6.403462 2.342236 2.338955 3.866072 2.340050 1.436559 4.891286 5.208243 2.475849 4.628095 6.122216 0.000000 2.676420 4.215101 4.792355 5.976684 2.863605 3.649109 3.592641 1.383067 2.519557 4.227173 4.312234 2.256520 4.710165 6.089396 1.387654 0.000000 5.295966 1.409069 4.804591 1.252111 7.807037 7.840523 3.163318 4.080634 7.173362 2.466053 3.682191 3.865854 3.841825 4.000133 5.854102 5.225082 0.000000 6.141719 2.403416 6.049442 2.466638 8.038865 8.319078 4.443824 4.753719 7.576511 3.787242 4.779516 4.826918 5.215612 5.472823 6.387770 5.675975 1.508504 0.000000 4.933715 2.098424 3.795924 2.375998 8.038763 7.846382 2.084817 3.917515 7.259730 1.099598 2.178926 3.370550 2.539135 2.316148 5.830935 5.278330 2.537002 3.998079 0.000000 5.954867 2.679287 5.644202 4.289047 8.047262 8.475535 3.476557 3.930056 7.596590 2.152071 1.103075 4.146592 4.501940 4.587440 6.209873 5.217185 3.788102 4.763147 2.462216 0.000000 4.987831 3.398114 4.597029 4.816171 7.407471 7.541862 2.787954 3.513413 6.808550 2.166991 1.104393 3.413421 3.621220 3.904608 5.454397 4.723464 4.555812 5.773326 2.551387 1.791014 0.000000 4.666892 2.654352 5.074880 4.752574 6.305885 6.884613 2.875243 2.367746 5.928402 2.173876 1.098072 2.927518 4.189963 4.851583 4.597426 3.530742 4.050675 4.913183 3.089899 1.796540 1.797875 0.000000 5.019698 5.023547 2.503971 4.033146 8.992466 7.896350 3.425106 5.792456 7.861162 4.018124 5.087393 4.578311 2.116218 1.099508 6.665903 6.825089 4.922029 6.344536 3.409505 5.657295 4.850560 5.875387 0.000000 5.155766 3.607998 3.141786 2.322071 8.848537 8.129459 2.869214 5.187386 7.853384 2.910913 4.193876 4.197512 2.169090 1.104876 6.530116 6.386048 3.289479 4.716154 2.113224 4.559579 4.310016 5.033590 1.796783 0.000000 5.193834 4.183016 3.173419 3.774278 8.863375 8.172671 2.870033 5.162635 7.879165 2.923399 3.655075 4.196360 2.188709 1.105135 6.547426 6.376386 4.421418 5.929186 2.195350 4.099287 3.312553 4.589491 1.788853 1.798268 0.000000 3.734752 4.746967 5.874429 6.696698 2.700167 4.140797 4.526132 2.147723 2.869212 4.929807 4.799078 3.268279 5.730675 7.058632 2.198450 1.089891 5.806073 6.055900 6.018637 5.580257 5.278929 3.856495 7.844706 7.303047 7.282832 0.000000 6.016863 3.122621 6.018588 2.817662 7.866268 8.007130 4.746301 5.020649 7.368337 4.413156 5.550047 4.988886 5.374986 5.745079 6.293662 5.768800 2.141682 1.104210 4.644635 5.682713 6.495647 5.627816 6.496346 4.994165 6.371994 6.190641 0.000000 6.177810 2.428249 6.471985 3.339112 7.564806 8.140114 4.639783 4.410991 7.263235 3.917589 4.622036 4.788329 5.647242 6.074129 6.116642 5.232296 2.164908 1.098700 4.362299 4.581398 5.689901 4.535791 7.016015 5.443686 6.434338 5.433872 1.799288 0.000000 7.178334 3.168079 6.860978 2.786367 9.130286 9.415242 5.287409 5.769552 8.679215 4.463847 5.388958 5.822344 5.955758 5.969727 7.480234 6.741113 2.145803 1.103446 4.465537 5.174002 6.370700 5.637210 6.816534 5.087356 6.362099 7.090341 1.776412 1.805310 0.000000 0.6213376 0.2283307 0.1995346 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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1286.17706733348 -1285.56434308396 0.612724249524 -1286.38199058216 -0.817647498196 -1284.66069574602 1.721294836140 -1286.59353572668 -1.932839980664 -1286.70375945262 -0.110223725941 -1286.75138488971 -0.047625437087 -1286.75492565441 -0.003540764700 -1286.75599191081 -0.001066256407 -1286.75637726955 -0.000385358737 -1286.75640495045 -0.000027680897 -1286.75666010456 -0.000255154113 -1286.75665672390 0.000003380665 -1286.75666066673 -0.000003942831 -1286.75666032811 0.000000338612 -1286.75666064042 -0.000000312307 -1286.75666073441 -0.000000093990 -1286.75666073667 -0.000000002257 -1286.75666073677 -0.000000000097 -1286.75666073680 -0.000000000032 -1286.75666073680 -0.000000000006 -1286.75666074 21 1.281936249443e+03 -6.011753729351e+03 1.949753539295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S 0.74121 1.22706 0.98142 1.00346 1.12914 0.85013 1.79057 1.79720 1.80295 0.21153 0.21032 0.20961 0.60281 0.69222 0.76204 0.33948 0.49970 0.69541 1.13247 0.85916 0.95800 0.90402 1.18643 1.12688 1.08774 0.38804 0.33325 0.26352 1.13255 0.85913 0.97693 0.87416 1.14112 1.20355 1.02447 0.28778 0.39330 0.34251 1.13252 0.85918 0.97373 0.86119 1.08227 1.11684 1.18316 0.37310 0.25771 0.41265 1.13278 0.85881 0.99195 0.93393 1.23448 0.93973 1.10660 0.39535 0.24471 0.37722 1.13279 0.85880 0.99260 0.93520 1.25623 1.03014 0.99124 0.40432 0.29393 0.31815 1.15924 0.83096 0.82488 0.73518 0.95946 1.00456 1.10963 0.05317 0.12577 0.33674 1.15973 0.83030 0.88414 0.76299 1.01983 0.95425 0.95980 0.11290 0.07855 0.28342 1.15963 0.83053 0.89313 0.63106 0.99099 0.95633 0.97362 0.16377 0.07741 0.23393 1.17451 0.81402 0.75469 0.56667 0.86943 0.77283 0.86715 0.10349 0.05474 0.04753 1.17418 0.81431 0.72394 0.71057 0.95662 0.94228 0.83819 0.22047 0.20700 0.11283 1.17446 0.81419 0.77151 0.45585 0.84434 0.85891 0.83020 0.02652 0.10888 0.21404 1.17462 0.81407 0.80227 0.23334 0.90477 0.80304 0.74589 0.00487 0.07424 0.13166 1.17414 0.81427 0.72253 0.74495 0.87816 0.93936 0.93838 0.15909 0.24525 0.20520 1.17435 0.81411 0.75685 0.50187 0.81028 0.88041 0.89835 0.00136 0.05644 0.20539 1.17441 0.81415 0.77218 0.45610 0.84026 0.93302 0.81630 0.17237 0.10780 0.16445 1.17472 0.81398 0.81855 0.22153 0.73033 0.91586 0.76902 0.12305 0.01823 0.08566 1.17416 0.81436 0.72814 0.71782 0.94783 0.86910 0.93485 0.21370 0.14740 0.20640 0.51503 0.21199 0.50775 0.25705 0.50646 0.27836 0.50212 0.20310 0.50409 0.22071 0.49611 0.20010 0.50470 0.25822 0.50550 0.19288 0.50081 0.24246 0.50514 0.23162 0.50182 0.24587 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 29 S O O O O O N N N C C C C C C C C C H H H H H H H H H H H 0.453737 -0.239529 -0.235506 -0.252333 -0.215560 -0.213398 -0.139589 -0.045911 0.089583 -0.025054 -0.700378 -0.098906 0.311225 -0.821331 -0.099413 -0.251052 0.329077 -0.753744 0.272972 0.235195 0.215179 0.294779 0.275197 0.303788 0.237079 0.301619 0.256727 0.263234 0.252311 0.00000 3.13767796e+00 3.55307791e-01 -1.23831174e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9752 0.9031 -3.1475 8.6212 -134.5813 -110.0236 -108.5251 3.2928 2.1247 8.6620 -16.8713 7.6864 9.1849 3.2928 2.1247 8.6620 198.9616 35.4529 6.7625 55.2024 -4.4174 -38.7648 20.0885 15.6659 2.4470 15.1057 -5603.3037 -1528.9553 -756.2599 367.5584 199.3066 114.5767 35.9067 87.0317 22.2073 -1008.7396 -926.3341 -374.9724 55.4644 70.2762 46.7125 0 -1286.7566607 3.647E-9 4.399E-5 -12.5434161,5.7146784,6.8287378,2.4481066,1.5796974,6.4399541 C01 [X(C9H11N3O5S1)] 3.137678 0.3553078 -1.2383117 @ 0.000011224 0.000002760 -0.000054784 -0.000037965 0.000038764 0.000017408 0.000034082 0.000006098 -0.000064413 0.000081155 -0.000026124 -0.000018680 0.000011386 -0.000039095 -0.000011877 -0.000001806 0.000005502 -0.000025630 -0.000039367 -0.000044991 0.000021014 -0.000095702 0.000012632 -0.000011201 0.000026802 0.000020068 0.000043098 0.000080725 -0.000032806 -0.000115530 0.000085545 0.000027033 0.000046099 -0.000000487 0.000021964 0.000014371 -0.000054910 0.000065705 0.000179803 -0.000063253 -0.000082777 -0.000077723 -0.000038284 0.000019211 0.000043726 0.000059163 -0.000023478 -0.000019102 -0.000072080 0.000035004 0.000073478 0.000066176 -0.000022318 -0.000052162 -0.000014536 0.000020738 -0.000000748 -0.000020225 -0.000012470 -0.000014666 -0.000028422 -0.000011956 -0.000006983 -0.000012013 -0.000007092 0.000003743 0.000002392 -0.000005541 -0.000020399 -0.000003021 0.000043601 0.000000978 0.000061404 -0.000031632 0.000025980 -0.000002063 0.000000717 -0.000006169 -0.000040592 0.000021941 -0.000004762 0.000010638 0.000012095 0.000002762 -0.000005966 -0.000013553 0.000032367 262.17839999999984 AuxInfo=1/0/N:14,11,18,16,13,10,17,15,12,8,7,9,3,4,5,6,2,1/E:(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.2,13.1,14.1,15.1,16.1/rA:29SOO1O1O1O1NN2NCCC3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;;;s5s6;s2s7;s10;s1s7s8;s3s7;s13;s1s9;s8s15;s2s4;s17;s10;s11;s11;s11;s14;s14;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000242168 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H11N3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.17839999999984 0 1 AuxInfo=1/0/N:14,11,18,16,13,10,17,15,12,8,7,9,3,4,5,6,2,1/E:(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.2,13.1,14.1,15.1,16.1/rA:29SOO1O1O1O1NN2NCCC3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;;;s5s6;s2s7;s10;s1s7s8;s3s7;s13;s1s9;s8s15;s2s4;s17;s10;s11;s11;s11;s14;s14;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28595.inp" -scrdir="/scratch/" chk=000242168-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 000242168 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 32 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0 0 0 2 2 2 0 0 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 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| 0.000180 0.000055 0.153419 0.032146 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.277503e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1493.3072798757 210 488 210 71 71 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 29 29 29 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 0 262.17839999999984 AuxInfo=1/0/N:14,11,18,16,13,10,17,15,12,8,7,9,3,4,5,6,2,1/E:(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.2,13.1,14.1,15.1,16.1/rA:29SOO1O1O1O1NN2NCCC3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;;;s5s6;s2s7;s10;s1s7s8;s3s7;s13;s1s9;s8s15;s2s4;s17;s10;s11;s11;s11;s14;s14;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.688887 0.000000 2.584910 4.563333 0.000000 5.500251 2.336928 4.416920 0.000000 4.029149 6.973809 6.610526 8.510563 0.000000 3.009833 7.213532 5.393716 8.229094 2.298356 0.000000 2.854259 2.442855 2.326437 3.257264 6.160224 5.779897 0.000000 2.705482 2.958186 4.096934 4.800849 4.231120 4.667325 2.405025 0.000000 2.845856 6.415420 5.424187 7.726224 1.296772 1.298320 5.268757 3.714669 0.000000 4.232652 1.489567 3.691623 2.766461 7.030690 7.018257 1.496392 2.851999 6.327467 0.000000 4.899650 2.428104 4.723054 4.156255 7.129203 7.434914 2.553284 3.008418 6.602317 1.526197 0.000000 1.844886 2.991382 2.758058 4.252549 4.754927 4.521393 1.405898 1.339288 3.896489 2.499698 3.125214 0.000000 3.129528 3.549286 1.262374 3.450648 6.969541 6.125131 1.434836 3.702937 5.904961 2.549736 3.670971 2.462914 0.000000 4.641033 3.982568 2.431079 3.236084 8.464222 7.626718 2.542242 4.946664 7.417327 2.938630 4.038271 3.837735 1.514918 0.000000 1.820501 5.035883 4.339627 6.403462 2.342236 2.338955 3.866072 2.340050 1.436559 4.891286 5.208243 2.475849 4.628095 6.122216 0.000000 2.676420 4.215101 4.792355 5.976684 2.863605 3.649109 3.592641 1.383067 2.519557 4.227173 4.312234 2.256520 4.710165 6.089396 1.387654 0.000000 5.295966 1.409069 4.804591 1.252111 7.807037 7.840523 3.163318 4.080634 7.173362 2.466053 3.682191 3.865854 3.841825 4.000133 5.854102 5.225082 0.000000 6.141719 2.403416 6.049442 2.466638 8.038865 8.319078 4.443824 4.753719 7.576511 3.787242 4.779516 4.826918 5.215612 5.472823 6.387770 5.675975 1.508504 0.000000 4.933715 2.098424 3.795924 2.375998 8.038763 7.846382 2.084817 3.917515 7.259730 1.099598 2.178926 3.370550 2.539135 2.316148 5.830935 5.278330 2.537002 3.998079 0.000000 5.954867 2.679287 5.644202 4.289047 8.047262 8.475535 3.476557 3.930056 7.596590 2.152071 1.103075 4.146592 4.501940 4.587440 6.209873 5.217185 3.788102 4.763147 2.462216 0.000000 4.987831 3.398114 4.597029 4.816171 7.407471 7.541862 2.787954 3.513413 6.808550 2.166991 1.104393 3.413421 3.621220 3.904608 5.454397 4.723464 4.555812 5.773326 2.551387 1.791014 0.000000 4.666892 2.654352 5.074880 4.752574 6.305885 6.884613 2.875243 2.367746 5.928402 2.173876 1.098072 2.927518 4.189963 4.851583 4.597426 3.530742 4.050675 4.913183 3.089899 1.796540 1.797875 0.000000 5.019698 5.023547 2.503971 4.033146 8.992466 7.896350 3.425106 5.792456 7.861162 4.018124 5.087393 4.578311 2.116218 1.099508 6.665903 6.825089 4.922029 6.344536 3.409505 5.657295 4.850560 5.875387 0.000000 5.155766 3.607998 3.141786 2.322071 8.848537 8.129459 2.869214 5.187386 7.853384 2.910913 4.193876 4.197512 2.169090 1.104876 6.530116 6.386048 3.289479 4.716154 2.113224 4.559579 4.310016 5.033590 1.796783 0.000000 5.193834 4.183016 3.173419 3.774278 8.863375 8.172671 2.870033 5.162635 7.879165 2.923399 3.655075 4.196360 2.188709 1.105135 6.547426 6.376386 4.421418 5.929186 2.195350 4.099287 3.312553 4.589491 1.788853 1.798268 0.000000 3.734752 4.746967 5.874429 6.696698 2.700167 4.140797 4.526132 2.147723 2.869212 4.929807 4.799078 3.268279 5.730675 7.058632 2.198450 1.089891 5.806073 6.055900 6.018637 5.580257 5.278929 3.856495 7.844706 7.303047 7.282832 0.000000 6.016863 3.122621 6.018588 2.817662 7.866268 8.007130 4.746301 5.020649 7.368337 4.413156 5.550047 4.988886 5.374986 5.745079 6.293662 5.768800 2.141682 1.104210 4.644635 5.682713 6.495647 5.627816 6.496346 4.994165 6.371994 6.190641 0.000000 6.177810 2.428249 6.471985 3.339112 7.564806 8.140114 4.639783 4.410991 7.263235 3.917589 4.622036 4.788329 5.647242 6.074129 6.116642 5.232296 2.164908 1.098700 4.362299 4.581398 5.689901 4.535791 7.016015 5.443686 6.434338 5.433872 1.799288 0.000000 7.178334 3.168079 6.860978 2.786367 9.130286 9.415242 5.287409 5.769552 8.679215 4.463847 5.388958 5.822344 5.955758 5.969727 7.480234 6.741113 2.145803 1.103446 4.465537 5.174002 6.370700 5.637210 6.816534 5.087356 6.362099 7.090341 1.776412 1.805310 0.000000 C9H11N3O5S 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 0 262.17839999999984 AuxInfo=1/0/N:14,11,18,16,13,10,17,15,12,8,7,9,3,4,5,6,2,1/E:(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.2,13.1,14.1,15.1,16.1/rA:29SOO1O1O1O1NN2NCCC3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;;;;s5s6;s2s7;s10;s1s7s8;s3s7;s13;s1s9;s8s15;s2s4;s17;s10;s11;s11;s11;s14;s14;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6213376 0.2283307 0.1995346 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= 9045 NPrTT= 46163 LenC2= 7972 LenP2D= 25586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.01D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 201 201 202 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1286.17711178812 -1285.56417828433 0.612933503798 -1286.38195757410 -0.817779289775 -1284.65789722266 1.724060351444 -1286.59315605842 -1.935258835759 -1286.70376328932 -0.110607230904 -1286.75145610461 -0.047692815288 -1286.75499238773 -0.003536283126 -1286.75606264629 -0.001070258556 -1286.75645109919 -0.000388452903 -1286.75647863319 -0.000027533992 -1286.75666041893 -0.000181785744 -1286.75665705302 0.000003365908 -1286.75666093857 -0.000003885548 -1286.75666065732 0.000000281247 -1286.75666090062 -0.000000243301 -1286.75666100886 -0.000000108235 -1286.75666101097 -0.000000002110 -1286.75666101105 -0.000000000079 -1286.75666101110 -0.000000000057 -1286.75666101111 -0.000000000002 -1286.75666101 21 1.281936229493e+03 -6.011753735137e+03 1.949753564757e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138713. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.10D-14 1.11D-09 XBig12= 7.05D+02 2.22D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.10D-14 1.11D-09 XBig12= 6.94D+02 8.81D+00. 87 vectors produced by pass 2 Test12= 1.10D-14 1.11D-09 XBig12= 2.11D+00 1.57D-01. 87 vectors produced by pass 3 Test12= 1.10D-14 1.11D-09 XBig12= 2.88D-03 4.71D-03. 71 vectors produced by pass 4 Test12= 1.10D-14 1.11D-09 XBig12= 7.75D-07 5.74D-05. 18 vectors produced by pass 5 Test12= 1.10D-14 1.11D-09 XBig12= 5.34D-11 1.07D-06. 2 vectors produced by pass 6 Test12= 1.10D-14 1.11D-09 XBig12= 6.59D-15 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 439 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.921 20.526 158.632 11.752 -17.024 111.331 453.390 40.583 386.297 47.924 -104.813 215.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1888.100S Thu Feb 1 17:05:33 2018 -88.16092 -18.83558 -18.79848 -18.79813 -18.79204 -18.78834 -14.21595 -14.10121 -14.04006 -10.06156 -10.05142 -10.03800 -10.03711 -9.99074 -9.97613 -9.92919 -9.92717 -9.91688 -7.76001 -5.78205 -5.77769 -5.77122 -1.10733 -1.04137 -1.00603 -0.96675 -0.95133 -0.94052 -0.89291 -0.78589 -0.75193 -0.73133 -0.70934 -0.69924 -0.66754 -0.61989 -0.59846 -0.56601 -0.53485 -0.51876 -0.49275 -0.47270 -0.47176 -0.46588 -0.45883 -0.45652 -0.43725 -0.43608 -0.43352 -0.42494 -0.40758 -0.40130 -0.39363 -0.38787 -0.38475 -0.37237 -0.36457 -0.36038 -0.35541 -0.35354 -0.33147 -0.30961 -0.29647 -0.27926 -0.27034 -0.26375 -0.25990 -0.25131 -0.24812 -0.23759 -0.23470 -0.14300 -0.08860 -0.07794 -0.05260 -0.03960 -0.00935 0.00322 0.03936 0.05302 0.07506 0.07866 0.08310 0.09039 0.09825 0.10075 0.11187 0.11603 0.12524 0.12706 0.13223 0.13929 0.14390 0.15522 0.16123 0.16409 0.17853 0.19143 0.19824 0.20613 0.21393 0.22018 0.22470 0.23097 0.24137 0.24454 0.25546 0.26418 0.26918 0.27408 0.28462 0.28783 0.30362 0.32832 0.33174 0.33684 0.34458 0.34553 0.35824 0.36576 0.36933 0.38315 0.39294 0.39939 0.41682 0.42001 0.44303 0.46096 0.46325 0.47085 0.49500 0.51604 0.51713 0.52294 0.54950 0.55899 0.57325 0.58432 0.58937 0.59736 0.62989 0.64806 0.65817 0.66830 0.67526 0.69741 0.70862 0.72468 0.73745 0.75194 0.75674 0.76221 0.78113 0.82061 0.83203 0.83555 0.84879 0.86468 0.87200 0.88119 0.88593 0.90958 0.93021 0.96548 0.98486 1.00345 1.02475 1.04574 1.05054 1.07864 1.09732 1.10913 1.11602 1.15326 1.17294 1.18647 1.21620 1.25524 1.26028 1.30890 1.34511 1.43315 1.46901 1.53928 1.61044 1.63242 1.73461 1.75673 5.06151 5.09666 5.24667 7.46070 22.32691 22.33596 22.39354 22.40303 22.47280 22.57978 22.59594 22.60272 22.60716 31.32568 31.46845 31.50591 41.44934 41.49108 41.49320 41.49934 41.55183 191.72985 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 29 S O O O O O N N N C C C C C C C C C H H H H H H H H H H H 0.453521 -0.239497 -0.235470 -0.252297 -0.215551 -0.213406 -0.139481 -0.046023 0.089580 -0.025036 -0.700426 -0.098961 0.311310 -0.821357 -0.099311 -0.250929 0.328990 -0.753753 0.272974 0.235207 0.215182 0.294800 0.275185 0.303779 0.237087 0.301596 0.256735 0.263236 0.252316 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 17 18 S O O O O O N N N C C C C C C C C C 0.453521 -0.239497 -0.235470 -0.252297 -0.215551 -0.213406 -0.139481 -0.046023 0.089580 0.247938 0.044763 -0.098961 0.311310 -0.005305 -0.099311 0.050667 0.328990 0.018533 0.00000 3.15998661e+00 -6.59326548e-01 1.04174913e+00 2.28921331e+02 2.05255635e+01 1.58632275e+02 1.17523379e+01 -1.70241286e+01 1.11331238e+02 -49.4662 -2.9264 -0.0025 -0.0017 -0.0004 2.0082 4.9667 25.9789 43.9438 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 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|A|A|A -49.4616 25.9569 43.9359 55.6582 74.3213 86.3968 98.6316 115.4747 130.1834 180.0315 188.7109 194.4508 219.1554 230.2473 259.7418 277.5285 293.1987 326.6462 350.2325 372.2036 414.5136 459.0365 462.5565 486.6845 509.4006 540.3905 575.3232 585.0067 589.0919 615.0755 632.8014 652.3378 680.4680 698.7578 736.6196 793.0001 852.5761 887.7907 894.4841 974.6441 995.2625 1014.7227 1039.8953 1047.6961 1051.2503 1059.1369 1083.9244 1142.6994 1170.3811 1188.7056 1212.1716 1247.8548 1265.8114 1295.4110 1310.7147 1344.3258 1376.4761 1387.9494 1392.0126 1399.5819 1453.0676 1454.0659 1456.5863 1460.6940 1468.7305 1480.4513 1486.3049 1494.1400 1603.0499 1645.4419 2990.0280 3008.0180 3010.9815 3079.3552 3097.9287 3099.7900 3101.1479 3132.5207 3146.3652 3146.9893 3215.2841 1.0506 8.3443 7.3090 6.9493 6.7666 5.5284 5.9108 8.4556 4.8290 5.4513 1.9309 5.8950 5.1031 1.4566 1.0835 4.3769 6.2089 6.4593 6.0625 6.4142 6.0158 4.6782 8.3282 3.9140 4.0015 4.2020 3.6198 4.9931 5.0020 5.3945 5.9217 6.6983 10.7178 6.6946 11.6361 3.4997 3.2026 6.4318 1.4373 3.9533 1.9711 1.9329 2.1444 1.6353 1.9010 7.3381 1.7105 2.5005 2.9916 3.0278 7.6926 3.5450 3.2121 3.6015 1.4421 12.2668 1.3838 1.2157 1.2532 1.3789 1.3563 1.0877 1.0655 1.6705 1.1273 1.0570 1.5473 2.4510 7.8831 10.4943 1.0382 1.0378 1.0370 1.0985 1.0969 1.0981 1.0862 1.0980 1.1012 1.0987 1.0967 0.0015 0.0033 0.0083 0.0127 0.0220 0.0243 0.0339 0.0664 0.0482 0.1041 0.0405 0.1313 0.1444 0.0455 0.0431 0.1986 0.3145 0.4061 0.4381 0.5235 0.6090 0.5808 1.0499 0.5462 0.6118 0.7230 0.7059 1.0068 1.0227 1.2024 1.3971 1.6794 2.9240 1.9259 3.7200 1.2967 1.3716 2.9868 0.6776 2.2126 1.1504 1.1726 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