Gaussian 09 GINC-KIMIK2032 CBGUSER 000101495 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 233.1465609999999 0 1 AuxInfo=1/0/N:15,9,10,11,12,14,13,8,7,6,4,5,3,2,1/E:(2,3,4,5)(11,12)/CRV:6.3,7.3,8.2,9.2,13.1,14.4/rA:27SP4O1NNNN2N2CCCCC3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s4;s4s9;s5;s5s11;s1s6s7;s1s8;s14;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29433.inp" -scrdir="/scratch/" chk=000101495.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000101495 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 32 31 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 2 2 2 2 2 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 (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 2 2 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 14 15 15 15 13 14 3 4 5 6 9 10 11 12 13 24 8 13 14 10 16 17 18 19 12 20 21 22 23 15 25 26 27 1.6892 1.7154 1.5124 1.6661 1.6653 1.6551 1.4545 1.4547 1.455 1.455 1.4114 1.0187 1.384 1.286 1.316 1.5008 1.0812 1.0813 1.08 1.082 1.5008 1.0813 1.081 1.0819 1.0802 1.4766 1.0948 1.0947 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 3 3 3 4 4 5 2 2 2 2 2 2 13 8 7 4 4 10 10 16 4 4 9 9 18 5 5 12 12 20 5 5 11 11 22 1 1 6 1 1 8 14 14 14 25 25 26 1 2 2 2 2 2 2 4 4 5 5 6 6 6 7 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 4 5 6 5 6 6 9 10 11 12 13 24 24 13 14 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 6 7 7 8 15 15 25 26 27 26 27 27 85.3491 112.6101 113.5869 118.9347 103.9146 102.3406 103.7757 116.2068 116.3638 116.2283 116.3953 126.7342 119.2227 113.9373 109.7946 111.7795 115.6903 117.7173 118.0891 118.3756 115.9444 119.3145 115.5285 118.5606 117.8366 115.1767 117.6272 115.6721 118.4001 118.1006 115.9809 115.536 119.1508 117.8589 118.5299 115.2678 118.5779 118.3071 123.1151 114.7698 119.9704 125.2598 111.0402 111.0441 110.5432 108.6357 107.7301 107.72 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 2 2 24 24 13 8 8 7 7 16 16 17 17 20 20 21 21 1 1 1 8 8 8 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 13 13 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 10 10 11 11 12 12 13 13 13 13 8 13 13 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 15 6 7 8 15 9 10 9 10 9 10 11 12 11 12 11 12 13 24 13 24 13 24 16 17 18 19 20 21 22 23 1 7 1 7 14 1 6 1 15 18 19 18 19 22 23 22 23 25 26 27 25 26 27 179.9495 0.0021 -0.011 179.9242 56.647 -13.6005 179.9958 109.7483 -72.2265 -142.474 -57.2956 12.9543 179.9964 -109.7537 73.2913 143.5412 175.2025 -8.7756 -60.0034 116.0186 47.8807 -136.0973 143.8942 0.6527 -0.3922 -144.3751 -0.7005 -143.8476 144.3398 0.4259 176.2951 -3.7602 0.0932 -179.9621 -0.0147 0.0066 -179.9383 0.0169 -179.9142 -146.551 0.0824 1.8686 148.502 -148.6204 -1.8086 -0.0513 146.7605 -60.5147 60.4724 179.9738 119.4131 -119.5997 -0.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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 27 27 27 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= 7503 NPrTT= 36934 LenC2= 6783 LenP2D= 21629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.98D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00229 0.00373 0.00729 0.01139 0.01448 0.01520 0.01884 0.02354 0.02560 0.02620 0.02679 0.03014 0.03644 0.03811 0.04256 0.04521 0.04631 0.04956 0.05818 0.07329 0.07646 0.08424 0.09557 0.09637 0.10544 0.11007 0.12024 0.12295 0.12423 0.12841 0.14451 0.15741 0.16017 0.16030 0.16128 0.16867 0.17448 0.17741 0.18361 0.19429 0.20548 0.24234 0.25111 0.25833 0.27702 0.27998 0.29556 0.32506 0.33763 0.34214 0.34268 0.34280 0.34312 0.34848 0.35084 0.35590 0.35774 0.35796 0.35872 0.35888 0.35995 0.36081 0.36153 0.36585 0.37318 0.39216 0.40157 0.44597 0.45283 0.49302 0.56844 0.60671 0.65431 0.73494 RFO step: Lambda=-2.45306727D-07. 1 2 3 0.00108469 0.00000126 0.00000000 0.00000142 0.00000124 0.00000124 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 3.48656 3.50870 3.02251 3.36415 3.28353 3.41121 2.86678 2.86967 2.84220 2.82938 2.60058 1.93401 2.65361 2.52662 2.50230 2.86817 2.06627 2.07405 2.07268 2.06682 2.88416 2.07035 2.06873 2.06742 2.07341 2.82895 2.08798 2.08828 2.08248 1.47414 2.07528 2.01010 1.81277 1.76015 1.78645 2.01677 2.04768 2.05774 2.26458 2.23351 2.25483 1.95288 2.07461 1.97868 2.00174 1.98703 2.05300 2.09539 2.04235 2.02855 2.06320 1.98360 2.04819 2.09680 2.02076 2.04654 1.97842 2.03017 2.08669 2.05559 2.00246 2.05922 2.10676 2.02938 2.02068 2.11956 1.99027 2.17333 1.97969 2.11963 2.18385 1.94762 1.94696 1.89553 1.88084 1.89572 1.89595 -3.13083 0.00295 0.01033 -3.12627 0.30289 -0.89612 2.51779 1.31879 -1.68069 -2.87970 -3.07251 -1.64972 0.95337 2.37616 -0.95704 0.46574 3.10737 -0.08012 -1.00612 2.08957 0.88862 -2.29888 2.43966 -0.02064 0.00212 -2.45349 0.19550 -2.29183 2.23086 -0.24577 2.81494 -0.31799 -0.27802 2.87224 0.02363 -0.01489 3.11861 -0.02112 3.11526 -2.61327 0.00576 0.00914 2.62817 -2.61895 -0.01817 0.02403 2.62481 -1.05557 1.04935 3.13842 2.09162 -2.08663 0.00243 0.00006 -0.00005 0.00009 0.00001 -0.00002 0.00006 0.00003 -0.00001 -0.00007 -0.00006 -0.00002 -0.00001 -0.00002 -0.00004 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00007 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00006 0.00002 0.00001 0.00005 0.00005 -0.00008 -0.00001 -0.00003 0.00001 0.00002 -0.00011 0.00003 0.00008 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00003 0.00006 0.00001 -0.00008 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00003 0.00003 -0.00006 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00002 0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00002 0.00003 0.00003 0.00001 0.00000 0.00001 -0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00017 -0.00020 0.00010 0.00022 -0.00040 -0.00013 0.00014 0.00002 -0.00028 -0.00041 -0.00004 -0.00003 -0.00010 -0.00010 -0.00001 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00002 -0.00004 -0.00002 0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00007 -0.00029 0.00037 -0.00003 0.00040 -0.00010 -0.00044 -0.00037 -0.00049 0.00061 0.00007 -0.00037 0.00021 0.00018 0.00002 -0.00003 0.00014 0.00010 -0.00015 0.00014 -0.00013 0.00013 0.00010 0.00014 -0.00003 -0.00022 0.00003 0.00005 -0.00026 -0.00008 0.00023 0.00045 -0.00040 0.00020 -0.00033 0.00008 0.00005 -0.00001 -0.00004 0.00010 -0.00003 -0.00006 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00049 -0.00016 0.00010 0.00003 -0.00149 -0.00104 -0.00086 -0.00042 -0.00123 -0.00079 -0.00100 -0.00021 -0.00116 -0.00037 -0.00111 -0.00032 0.00106 0.00153 0.00067 0.00114 0.00090 0.00137 0.00071 0.00060 -0.00042 -0.00033 0.00051 -0.00003 -0.00092 -0.00116 -0.00183 -0.00112 -0.00233 -0.00162 -0.00009 0.00018 -0.00049 -0.00004 0.00005 0.00038 0.00007 0.00006 -0.00026 0.00056 0.00047 0.00040 0.00031 -0.00062 -0.00064 -0.00058 -0.00070 -0.00073 -0.00067 -0.00003 0.00007 0.00012 0.00027 -0.00029 0.00029 0.00018 0.00017 -0.00027 -0.00019 -0.00003 -0.00001 0.00001 0.00004 -0.00002 -0.00011 0.00000 0.00002 0.00000 0.00001 -0.00012 -0.00002 0.00005 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00017 0.00004 -0.00009 0.00006 0.00034 -0.00014 -0.00044 -0.00056 0.00080 0.00068 -0.00019 -0.00004 0.00023 -0.00001 -0.00004 -0.00003 0.00008 -0.00002 -0.00005 0.00001 0.00002 0.00000 -0.00010 0.00008 -0.00002 0.00009 0.00030 0.00031 0.00006 -0.00047 0.00004 0.00018 0.00012 -0.00004 -0.00015 0.00012 0.00004 -0.00016 0.00005 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00008 0.00007 -0.00001 -0.00009 0.00104 0.00153 0.00102 0.00151 0.00100 0.00149 0.00007 0.00117 0.00023 0.00133 -0.00014 0.00096 -0.00095 -0.00103 -0.00103 -0.00111 -0.00083 -0.00091 0.00052 0.00044 -0.00022 -0.00022 0.00043 0.00071 -0.00104 -0.00108 0.00071 0.00054 0.00080 0.00064 0.00010 -0.00011 0.00005 -0.00005 0.00004 0.00009 0.00000 -0.00005 -0.00013 -0.00006 -0.00025 -0.00038 -0.00057 -0.00055 -0.00055 -0.00052 -0.00065 -0.00065 -0.00062 0.00014 -0.00013 0.00021 0.00049 -0.00069 0.00016 0.00032 0.00019 -0.00056 -0.00060 -0.00007 -0.00004 -0.00009 -0.00007 -0.00003 -0.00032 0.00000 0.00002 0.00000 0.00001 0.00005 -0.00003 0.00002 0.00001 0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00011 -0.00047 0.00041 -0.00012 0.00045 0.00024 -0.00059 -0.00081 -0.00105 0.00142 0.00076 -0.00057 0.00017 0.00041 0.00001 -0.00007 0.00011 0.00019 -0.00018 0.00008 -0.00012 0.00015 0.00010 0.00004 0.00005 -0.00025 0.00013 0.00036 0.00006 -0.00002 -0.00023 0.00050 -0.00022 0.00032 -0.00038 -0.00007 0.00017 0.00003 -0.00020 0.00014 -0.00009 -0.00005 -0.00005 0.00000 -0.00001 0.00000 -0.00002 0.00008 0.00040 -0.00009 0.00010 -0.00007 -0.00045 0.00049 0.00015 0.00109 -0.00024 0.00070 -0.00092 0.00096 -0.00093 0.00095 -0.00125 0.00063 0.00011 0.00050 -0.00036 0.00003 0.00007 0.00046 0.00123 0.00105 -0.00064 -0.00056 0.00094 0.00068 -0.00196 -0.00224 -0.00112 -0.00058 -0.00153 -0.00098 0.00001 0.00007 -0.00044 -0.00008 0.00009 0.00047 0.00007 0.00001 -0.00039 0.00049 0.00021 0.00003 -0.00025 -0.00116 -0.00119 -0.00110 -0.00135 -0.00138 -0.00129 3.48670 3.50857 3.02273 3.36463 3.28284 3.41136 2.86710 2.86986 2.84165 2.82879 2.60051 1.93397 2.65352 2.52655 2.50227 2.86785 2.06627 2.07407 2.07269 2.06683 2.88421 2.07032 2.06874 2.06743 2.07345 2.82896 2.08799 2.08826 2.08247 1.47403 2.07481 2.01051 1.81265 1.76060 1.78669 2.01618 2.04687 2.05668 2.26600 2.23427 2.25426 1.95305 2.07502 1.97870 2.00167 1.98714 2.05318 2.09521 2.04243 2.02844 2.06335 1.98371 2.04822 2.09685 2.02052 2.04667 1.97878 2.03023 2.08667 2.05535 2.00295 2.05899 2.10708 2.02900 2.02062 2.11973 1.99030 2.17313 1.97983 2.11954 2.18380 1.94757 1.94697 1.89552 1.88084 1.89570 1.89603 -3.13043 0.00286 0.01043 -3.12633 0.30244 -0.89563 2.51795 1.31987 -1.68093 -2.87900 -3.07343 -1.64877 0.95244 2.37711 -0.95829 0.46637 3.10748 -0.07962 -1.00648 2.08960 0.88869 -2.29841 2.44090 -0.01959 0.00147 -2.45405 0.19644 -2.29115 2.22890 -0.24801 2.81382 -0.31857 -0.27955 2.87126 0.02363 -0.01482 3.11817 -0.02121 3.11534 -2.61280 0.00583 0.00915 2.62778 -2.61846 -0.01796 0.02406 2.62456 -1.05674 1.04816 3.13732 2.09028 -2.08801 0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000030 0.004356 0.001085 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.397759e-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 1 2 2 2 2 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 14 15 15 15 13 14 3 4 5 6 9 10 11 12 13 24 8 13 14 10 16 17 18 19 12 20 21 22 23 15 25 26 27 1.845 1.8567 1.5994 1.7802 1.7376 1.8051 1.517 1.5186 1.504 1.4972 1.3762 1.0234 1.4042 1.337 1.3242 1.5178 1.0934 1.0975 1.0968 1.0937 1.5262 1.0956 1.0947 1.094 1.0972 1.497 1.1049 1.1051 1.102 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 13 3 3 3 4 4 5 2 2 2 2 2 2 13 8 7 4 4 10 10 16 4 4 9 9 18 5 5 12 12 20 5 5 11 11 22 1 1 6 1 1 8 14 14 14 25 25 26 1 2 2 2 2 2 2 4 4 5 5 6 6 6 7 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 4 5 6 5 6 6 9 10 11 12 13 24 24 13 14 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 6 7 7 8 15 15 25 26 27 26 27 27 84.4618 118.9046 115.1702 103.8641 100.849 102.3562 115.5522 117.3235 117.8995 129.7508 127.9706 129.192 111.892 118.8664 113.3703 114.6915 113.8484 117.628 120.0567 117.0179 116.2275 118.2126 113.6522 117.3524 120.1376 115.7811 117.2581 113.3551 116.3201 119.5585 117.7765 114.7322 117.9845 120.7084 116.2748 115.7767 121.4416 114.034 124.5228 113.4278 121.4461 125.1255 111.5905 111.5529 108.6058 107.7641 108.617 108.6299 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 14 14 13 13 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 2 2 24 24 13 8 8 7 7 16 16 17 17 20 20 21 21 1 1 1 8 8 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 13 13 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 10 10 11 11 12 12 13 13 13 13 8 13 13 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 6 7 8 15 9 10 9 10 9 10 11 12 11 12 11 12 13 24 13 24 13 24 16 17 18 19 20 21 22 23 1 7 1 7 14 1 6 1 15 18 19 18 19 22 23 22 23 25 26 27 25 26 -179.3835 0.1689 0.5918 -179.1219 17.3541 -51.344 144.2589 75.5608 -96.2966 -164.9947 -176.0417 -94.5221 54.6242 136.1437 -54.8346 26.6849 178.0394 -4.5904 -57.6465 119.7236 50.914 -131.7159 139.7823 -1.1825 0.1212 -140.5749 11.2015 -131.3122 127.8187 -14.0816 161.2843 -18.2195 -15.9291 164.567 1.3536 -0.8534 178.6831 -1.2104 178.4911 -149.7293 0.3301 0.5235 150.5829 -150.0551 -1.0412 1.3769 150.3908 -60.4799 60.1235 179.8183 119.8412 -119.5554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 233.1465609999999 AuxInfo=1/0/N:15,9,10,11,12,14,13,8,7,6,4,5,3,2,1/E:(2,3,4,5)(11,12)/CRV:6.3,7.3,8.2,9.2,13.1,14.4/rA:27SP4O1NNNN2N2CCCCC3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s4;s4s9;s5;s5s11;s1s6s7;s1s8;s14;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.264582 0.000000 5.380771 1.512400 0.000000 4.712462 1.666076 2.645875 0.000000 4.749527 1.665293 2.660099 2.623626 0.000000 2.669520 1.655082 2.729242 2.587236 2.612493 0.000000 2.562665 3.114889 4.599036 3.215566 2.977971 2.372585 0.000000 2.562368 4.487289 5.956993 4.475119 4.273278 3.542843 1.383989 0.000000 5.041054 2.651759 3.162307 1.454528 3.984069 3.180576 4.135137 5.242486 0.000000 6.063415 2.654175 2.912592 1.454735 3.618487 3.842183 4.657838 5.886061 1.500757 0.000000 5.110577 2.651742 3.187177 3.984791 1.454960 3.222439 3.762950 4.894364 5.244422 4.919216 0.000000 6.109665 2.654147 2.934177 3.619075 1.454981 3.869914 4.398789 5.641740 4.919165 4.184653 1.500809 0.000000 1.689171 2.743318 4.056421 3.200100 3.134823 1.411426 1.285998 2.185103 3.855707 4.619412 3.747509 4.547779 0.000000 1.715363 5.006231 6.362690 5.152665 5.065275 3.694506 2.235768 1.315951 5.684987 6.564838 5.525957 6.455537 2.307786 0.000000 2.766499 6.478490 7.814923 6.572875 6.502993 5.117234 3.660215 2.481052 7.010450 7.959378 6.879039 7.867315 3.760596 1.476614 0.000000 5.172354 3.550706 4.226722 2.155967 4.734528 3.807608 4.302275 5.199285 1.081215 2.224706 6.057102 5.769822 4.157568 5.624765 6.830179 0.000000 4.932571 2.746377 2.907632 2.178973 4.324224 3.046338 4.538235 5.647679 1.081309 2.227993 5.390950 5.217340 3.950215 5.878814 7.185847 1.833368 0.000000 6.612243 2.778572 2.456491 2.195701 3.773097 4.160234 5.344751 6.649948 2.229005 1.080001 4.877882 4.023366 5.170765 7.280096 8.711238 3.114665 2.531175 0.000000 6.765719 3.554080 3.915836 2.154913 4.213865 4.720869 5.118601 6.246409 2.222492 1.081997 5.581556 4.699710 5.303536 7.048846 8.392786 2.515082 3.118133 1.825200 0.000000 5.003159 2.745179 2.934302 4.323869 2.178316 3.089116 4.195646 5.320171 5.389754 5.216467 1.081261 2.228275 3.841685 5.721636 7.054602 6.274346 5.317406 5.048903 6.024785 0.000000 5.258840 3.550071 4.250453 4.734480 2.156005 3.852007 3.834800 4.739838 6.056390 5.769321 1.081041 2.224742 4.026837 5.415284 6.654486 6.772021 6.274940 5.831619 6.338174 1.833545 0.000000 6.815089 3.553741 3.934781 4.213851 2.155150 4.747631 4.836893 5.970863 5.581009 4.699185 2.222723 1.081911 5.228865 6.927064 8.288326 6.338149 6.025147 4.611828 4.997830 3.118765 2.515576 0.000000 6.646914 2.776174 2.476000 3.771338 2.194281 4.180153 5.151500 6.464361 4.875321 4.021022 2.228850 1.080176 5.114206 7.194258 8.637778 5.829534 5.046993 3.587264 4.610256 2.531173 3.115133 1.826196 0.000000 2.690069 2.328775 2.921399 3.316821 3.460562 1.018668 3.228007 4.226358 3.569763 4.388956 3.833742 4.563176 2.048542 4.086071 5.392811 4.210239 3.120790 4.574640 5.353462 3.422187 4.499314 5.524539 4.716520 0.000000 3.031796 6.903662 8.192085 6.858462 7.151545 5.488970 4.261795 3.192266 7.076107 8.171361 7.634182 8.562771 4.211229 2.130663 1.094787 6.778553 7.196509 8.955541 8.597446 7.752052 7.519096 9.040829 9.262283 5.653462 0.000000 3.031494 6.926749 8.184610 7.248666 6.887309 5.489556 4.263103 3.193213 7.734440 8.665662 7.043643 8.182140 4.212101 2.130638 1.094691 7.657935 7.814244 9.336552 9.177312 7.119867 6.741595 8.630853 8.953254 5.653944 1.778438 0.000000 3.700295 7.000944 8.414937 6.966685 6.838376 5.796376 3.975752 2.620951 7.498277 8.339788 7.258308 8.168574 4.391019 2.124542 1.094841 7.251832 7.808457 9.151462 8.654464 7.573814 6.928460 8.457035 9.016740 6.208163 1.768410 1.768219 0.000000 0.9157925 0.3191161 0.2821387 -14.02419 -14.00251 -14.00219 -10.00365 -9.96922 -9.93614 -9.93437 -9.93082 -9.93053 -9.91245 -7.74882 -6.46362 -5.76943 -5.76555 -5.75994 -4.67976 -4.67896 -4.67777 -0.99411 -0.96793 -0.92309 -0.89537 -0.87966 -0.79643 -0.76737 -0.68901 -0.67778 -0.60971 -0.59127 -0.57224 -0.57076 -0.55803 -0.51334 -0.49376 -0.49003 -0.47944 -0.44769 -0.43739 -0.42753 -0.41124 -0.39017 -0.38825 -0.36786 -0.35940 -0.34587 -0.34539 -0.34002 -0.33617 -0.31550 -0.31270 -0.30175 -0.27816 -0.26523 -0.25862 -0.25403 -0.22129 -0.22034 -0.20415 -0.19337 -0.05692 -0.02687 -0.00555 0.01659 0.04145 0.05149 0.06188 0.07345 0.08518 0.08767 0.09410 0.09931 0.10605 0.11975 0.12502 0.13701 0.14026 0.14900 0.14973 0.15532 0.17362 0.18094 0.20565 0.20911 0.21216 0.21766 0.22110 0.22454 0.24250 0.24377 0.24573 0.26397 0.26845 0.27731 0.29013 0.29460 0.30525 0.30926 0.33388 0.34600 0.35523 0.36298 0.37143 0.38220 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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 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.14102 -76.48314 -18.72541 -14.04477 -14.03351 -14.02419 -14.00251 -14.00219 -10.00365 -9.96922 -9.93614 -9.93437 -9.93082 -9.93053 -9.91245 -7.74882 -6.46362 -5.76943 -5.76555 -5.75994 -4.67976 -4.67896 -4.67777 -0.99411 -0.96793 -0.92309 -0.89537 -0.87966 -0.79643 -0.76737 -0.68901 -0.67778 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AuxInfo=1/0/N:15,9,10,11,12,14,13,8,7,6,4,5,3,2,1/E:(2,3,4,5)(11,12)/CRV:6.3,7.3,8.2,9.2,13.1,14.4/rA:27SP4O1NNNN2N2CCCCC3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s4;s4s9;s5;s5s11;s1s6s7;s1s8;s14;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.551050 0.000000 5.424716 1.599446 0.000000 4.915178 1.780229 2.912047 0.000000 5.467434 1.737569 2.818043 2.711605 0.000000 2.818998 1.805132 2.683355 2.793392 2.997239 0.000000 2.683482 3.311504 4.740150 3.552919 3.475957 2.401464 0.000000 2.675049 4.696437 6.100197 4.743101 4.820932 3.608262 1.404232 0.000000 5.624256 2.819558 3.276413 1.517036 4.040127 3.693643 4.825209 5.909581 0.000000 6.415956 2.829348 3.473773 1.518564 3.392849 4.214210 4.980120 6.139850 1.517769 0.000000 5.621807 2.936573 4.265439 3.355694 1.504028 3.730443 3.136755 4.243657 4.836711 4.059120 0.000000 5.573855 2.908979 3.860972 4.048372 1.497246 3.525047 3.487443 4.660167 5.448057 4.858977 1.526229 0.000000 1.845007 2.879570 4.026278 3.393215 3.634840 1.376165 1.337030 2.291074 4.420164 4.907924 3.834425 3.852136 0.000000 1.856726 5.290224 6.512082 5.396814 5.736557 3.849036 2.297556 1.324162 6.354743 6.860940 5.389526 5.621254 2.488023 0.000000 2.930639 6.783415 7.984966 6.800805 7.196748 5.310374 3.732912 2.505107 7.681997 8.232356 6.735582 6.993330 3.967809 1.497017 0.000000 5.637457 3.691192 4.266042 2.199615 4.896784 4.213277 5.051437 5.935718 1.093422 2.271916 5.490809 6.237959 4.685809 6.280877 7.483736 0.000000 5.825833 2.907797 2.801398 2.247269 4.343350 3.752257 5.359677 6.506573 1.097540 2.240908 5.393780 5.736277 4.719942 6.828938 8.177730 1.860344 0.000000 7.060281 2.933533 3.181944 2.254737 3.308127 4.581175 5.596249 6.856650 2.244187 1.096817 4.203961 4.786998 5.468634 7.603846 9.027604 3.168412 2.520311 0.000000 6.938919 3.701372 4.525863 2.198834 3.957685 4.980949 5.299408 6.320712 2.273044 1.093712 4.265640 5.330165 5.454377 7.135065 8.427238 2.614552 3.169152 1.855454 0.000000 4.906367 3.145730 4.663070 3.282882 2.229747 3.488657 2.273428 3.243425 4.791765 4.231802 1.095582 2.238850 3.227089 4.449589 5.748226 5.258996 5.459910 4.634902 4.348616 0.000000 6.661245 3.723490 4.939193 3.880782 2.183106 4.750122 4.111470 5.109610 5.267797 4.217146 1.094722 2.275135 4.881263 6.322130 7.611475 5.918239 5.887959 4.263663 4.222007 1.875253 0.000000 6.583301 3.698313 4.346306 4.897109 2.193008 4.474021 4.563574 5.687361 6.222086 5.497330 2.287280 1.094031 4.900242 6.647554 7.986356 7.087330 6.434532 5.234717 5.962919 3.171479 2.625080 0.000000 4.824189 3.119918 4.062861 4.391700 2.233226 3.135048 2.999579 4.073393 5.781003 5.451433 2.239606 1.097204 3.271640 4.898783 6.232003 6.494424 6.020347 5.495637 5.979132 2.497766 3.164860 1.856007 0.000000 2.931170 2.384026 2.641620 3.486610 3.736541 1.023435 3.290369 4.357217 4.076948 4.797368 4.642455 4.225536 2.073916 4.342873 5.715585 4.599151 3.869187 5.066159 5.668685 4.482770 5.653718 5.062868 3.763686 0.000000 3.195415 7.202000 8.357201 7.030516 7.799742 5.720392 4.361470 3.231185 7.726082 8.418326 7.419798 7.768846 4.442721 2.163142 1.104912 7.384689 8.219436 9.283368 8.585706 6.414367 8.281404 8.801205 7.060547 6.059564 0.000000 3.192138 7.299057 8.385296 7.536431 7.709060 5.710065 4.346410 3.229383 8.429833 9.011971 7.313442 7.364125 4.430273 2.162796 1.105070 8.301221 8.827818 9.741059 9.290683 6.394843 8.237241 8.298340 6.489023 5.980426 1.785234 0.000000 3.853004 7.233703 8.555345 7.157183 7.424766 5.927192 3.997122 2.610785 8.136405 8.525661 6.746772 7.134148 4.551738 2.123245 1.102003 7.929948 8.738005 9.338015 8.600909 5.714392 7.520314 8.095642 6.436297 6.462118 1.792390 1.792664 0.000000 0.7979386 0.2959307 0.2686517 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 36934 LenC2= 6728 LenP2D= 21223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.14D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1360.59338160196 -1360.24382526534 0.349556336625 -1360.84154982784 -0.597724562503 -1360.91594023827 -0.074390410427 -1361.02971361126 -0.113773372990 -1361.04660616158 -0.016892550326 -1361.05117422342 -0.004568061838 -1361.05153366539 -0.000359441966 -1361.05154770173 -0.000014036337 -1361.05154946711 -0.000001765382 -1361.05153236592 0.000017101192 -1361.05153230796 0.000000057958 -1361.05153256624 -0.000000258280 -1361.05153274469 -0.000000178454 -1361.05153276501 -0.000000020318 -1361.05153276687 -0.000000001859 -1361.05153276719 -0.000000000322 -1361.05153276717 0.000000000024 -1361.05153276722 -0.000000000056 -1361.05153277 19 1.358434325526e+03 -5.833121814465e+03 1.801209548994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.91324593e-01 -2.89829688e-01 1.18062776e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 15 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.029083205 -0.017156388 0.077157248 -0.026680621 0.002030099 -0.040581276 0.067154039 -0.000722176 0.071427088 -0.015864956 -0.008017230 -0.037458599 -0.016750827 0.008872625 -0.033718422 -0.054572170 -0.003508525 0.032869824 0.002983040 0.008883090 -0.044955955 -0.009208393 0.004328469 -0.023419253 -0.001512278 -0.025236401 0.004936422 0.021602047 -0.018233659 -0.013233087 -0.003741114 0.024751458 0.007065619 0.020515517 0.020233405 -0.009272534 0.087048537 -0.001247698 0.025555351 -0.040891529 0.004731191 -0.031959843 -0.008792512 0.000874950 -0.005765488 -0.007036288 -0.005973695 -0.002388680 0.003475180 -0.004179718 0.011280845 0.007475423 0.004094280 0.007752854 0.001698338 -0.000977953 -0.008815594 0.002873756 0.003273991 0.011516735 -0.007690739 0.005308573 -0.002083432 0.001475687 0.001546790 -0.008817001 0.008267807 -0.003416978 0.007226947 0.005177055 0.000711684 0.002713854 -0.004026100 -0.005360171 0.002835877 -0.004501263 0.003446481 0.004716497 0.000605571 0.000943506 -0.004585997 0.087048537 0.023436123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1361.12550021350 -1361.12551104357 -0.000010830071 -1361.12550989220 0.000001151370 -1361.12551134587 -0.000001453666 -1361.12551135975 -0.000000013879 -1361.12551137586 -0.000000016115 -1361.12551137667 -0.000000000811 -1361.12551137671 -0.000000000038 -1361.12551137676 -0.000000000052 -1361.12551137676 0.000000000007 -1361.12551138 10 1.356253417129e+03 -5.718576206549e+03 1.745521218259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.132521 -76.491365 -18.731850 -14.048040 -14.042444 -14.033521 -14.025702 -14.025191 -10.016305 -9.980754 -9.946091 -9.945967 -9.945027 -9.936620 -9.919898 -7.733766 -6.461803 -5.755149 -5.751902 -5.745054 -4.678720 -4.677671 -4.677094 -0.959161 -0.918556 -0.888446 -0.876243 -0.855991 -0.768599 -0.731953 -0.677157 -0.671310 -0.605370 -0.579013 -0.570161 -0.565496 -0.544239 -0.506768 -0.480763 -0.474224 -0.462579 -0.446003 -0.435781 -0.413298 -0.406510 -0.387770 -0.379070 -0.358794 -0.352491 -0.348191 -0.342955 -0.341193 -0.330611 -0.311860 -0.309752 -0.300226 -0.264638 -0.261987 -0.253693 -0.234845 -0.228394 -0.221139 -0.212594 -0.209419 -0.068565 -0.048346 -0.032187 -0.016073 0.006458 0.026949 0.036838 0.041093 0.058457 0.059459 0.080696 0.084339 0.091672 0.101904 0.108048 0.121858 0.125748 0.130979 0.134474 0.143554 0.160134 0.165904 0.182248 0.183250 0.202952 0.208249 0.213958 0.224681 0.240713 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15.957836 15.958008 15.957446 15.957230 15.955985 18.392442 15.607489 17.455502 17.459422 17.470887 14.674350 14.671573 14.674686 1.922363 1.983589 1.775299 2.068124 2.425596 2.007036 2.287123 1.987145 1.654151 1.822362 1.857122 1.427537 1.411271 1.723360 1.620489 1.482671 1.351300 1.496792 1.046908 1.283610 1.111160 1.471473 1.803711 1.320686 1.727517 1.773320 1.129092 1.125946 1.478615 1.549688 1.687987 1.568684 1.520656 1.891907 1.833079 1.918001 2.107587 2.162565 1.830870 1.888825 1.905873 1.946879 2.238708 2.790986 2.136905 2.404418 2.083909 2.213773 2.104255 1.572704 1.716242 1.684700 1.660040 1.340590 1.392871 1.558416 1.273536 1.509475 1.587878 1.307185 1.080405 2.081173 1.040355 1.676365 1.571953 1.078447 1.195319 1.081885 1.174953 1.306823 1.354890 1.243702 1.470719 1.633515 1.414937 1.376331 1.788008 1.518103 1.841366 1.973395 2.048982 2.035699 1.950655 2.378166 2.047567 2.275636 2.264439 2.184550 2.238572 2.317199 2.065688 2.692913 2.770483 2.643858 2.273984 2.329153 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74109 1.22727 0.97878 1.00671 1.09228 0.86629 1.79108 1.80393 1.79950 0.21167 0.20987 0.21019 0.60838 0.77024 0.71804 0.34413 0.77836 0.63443 0.74224 1.22732 0.95404 1.02726 1.02660 0.29286 1.82804 1.83075 1.83088 0.16621 0.16554 0.16479 0.53800 0.57255 0.58199 0.29711 0.30726 0.17646 1.13271 0.85905 0.96421 1.00229 1.10792 1.16834 1.03966 0.43790 0.48493 0.40679 1.15988 0.83025 0.86642 0.92177 1.02520 0.88709 0.97957 0.32472 0.14523 0.27580 1.15963 0.83056 0.84309 0.89879 1.13458 0.88317 0.94496 0.42824 0.10740 0.21587 1.15918 0.83113 0.80469 0.83350 0.93801 1.16927 0.99716 0.20448 0.47798 0.28410 1.15990 0.83017 0.89593 0.76917 0.94835 0.95999 0.96604 0.13899 0.27138 0.16573 1.16001 0.83006 0.91028 0.76925 0.84215 0.94681 1.05350 0.01103 0.27167 0.26082 1.17433 0.81432 0.75324 0.60453 0.89208 0.79144 0.94876 0.14815 0.07665 0.19317 1.17434 0.81432 0.75476 0.60122 0.84798 0.84853 0.93250 0.10927 0.12348 0.16166 1.17436 0.81426 0.75906 0.61343 0.96384 0.81978 0.83998 0.20108 0.12933 0.06934 1.17434 0.81433 0.75520 0.60090 0.94509 0.78604 0.89790 0.19562 0.09240 0.12833 1.17457 0.81416 0.78635 0.40124 0.84749 0.82252 0.85072 0.02672 0.19223 0.13661 1.17464 0.81402 0.78714 0.45785 0.92659 0.80020 0.77972 -0.07780 0.22867 0.15692 1.17417 0.81438 0.72535 0.71194 0.84988 0.94292 0.94948 0.12472 0.20190 0.21632 0.51344 0.23568 0.50770 0.22543 0.50966 0.23065 0.51335 0.23682 0.50030 0.18235 0.51434 0.24601 0.51370 0.23548 0.51042 0.23347 0.48122 0.15787 0.50493 0.25206 0.50469 0.25325 0.50322 0.23407 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 S P O N N N N N C C C C C C C H H H H H H H H H H H H 0.207746 1.270097 -0.603793 -0.415949 -0.446293 -0.699506 -0.105639 -0.055597 -0.396664 -0.368075 -0.384459 -0.390146 -0.052601 -0.047962 -0.711044 0.250876 0.266877 0.259692 0.249833 0.317348 0.239650 0.250821 0.256112 0.360910 0.243007 0.242055 0.262706 0.00000 -1.05114017e+00 -2.57584973e-01 -2.57569246e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6717 -0.6547 -0.6547 2.8276 -97.9496 -94.5479 -105.4210 1.2246 -14.8719 3.1054 1.3565 4.7583 -6.1148 1.2246 -14.8719 3.1054 -117.3822 14.8655 -106.3948 24.7101 5.9951 -68.3567 -9.7251 7.0387 -33.1951 3.5214 -3529.4039 -1123.5756 -793.8035 148.9704 21.2328 198.4567 58.3667 100.6040 40.5227 -809.6609 -846.9828 -326.0838 51.2789 46.1186 70.7314 0 -1361.1255114 4.094E-9 5.47E-5 1.0085401,3.5376793,-4.5462194,0.9104474,-11.056918,2.3088076 C01 [X(C7H12N5O1P1S1)] -1.0511402 -0.257585 -0.2575692 @ -0.000092847 -0.000015176 0.000002029 0.000027165 0.000039193 -0.000185729 0.000052396 -0.000049735 0.000067319 -0.000021219 -0.000013143 -0.000013013 -0.000136481 0.000079219 -0.000020431 -0.000094866 -0.000011887 0.000079953 0.000027687 -0.000018832 0.000027535 0.000000926 0.000014509 -0.000020486 0.000015583 0.000047145 -0.000008177 -0.000060888 -0.000014809 0.000058500 0.000061326 -0.000014905 0.000261815 0.000071236 -0.000094126 -0.000092156 0.000031715 0.000070474 -0.000068595 0.000071590 -0.000015914 0.000050310 -0.000006805 0.000008014 0.000003399 0.000021684 -0.000022224 -0.000006812 0.000005316 -0.000032987 0.000000690 0.000008033 -0.000017147 -0.000010060 0.000019777 -0.000007515 -0.000007069 0.000017033 0.000003914 -0.000088797 -0.000047165 -0.000000268 -0.000056709 -0.000007069 0.000019524 0.000018761 0.000001721 0.000009656 0.000003870 0.000026000 0.000029092 -0.000001461 -0.000001096 0.000002169 -0.000002915 0.000004868 -0.000000548 0.000004604 0.000004380 0.000006306 0.000003626 233.1465609999999 AuxInfo=1/0/N:15,9,10,11,12,14,13,8,7,6,4,5,3,2,1/E:(2,3,4,5)(11,12)/CRV:6.3,7.3,8.2,9.2,13.1,14.4/rA:27SP4O1NNNN2N2CCCCC3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s4;s4s9;s5;s5s11;s1s6s7;s1s8;s14;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000101495 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H12N5OPS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.1465609999999 0 1 AuxInfo=1/0/N:15,9,10,11,12,14,13,8,7,6,4,5,3,2,1/E:(2,3,4,5)(11,12)/CRV:6.3,7.3,8.2,9.2,13.1,14.4/rA:27SP4O1NNNN2N2CCCCC3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s4;s4s9;s5;s5s11;s1s6s7;s1s8;s14;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3678.inp" -scrdir="/scratch/" chk=000101495-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 000101495 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 32 31 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 2 2 2 2 2 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 (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| 0.000314 0.000079 0.101521 0.033168 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.987187e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1255.6760553413 190 432 190 64 64 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 27 27 27 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 0 233.1465609999999 AuxInfo=1/0/N:15,9,10,11,12,14,13,8,7,6,4,5,3,2,1/E:(2,3,4,5)(11,12)/CRV:6.3,7.3,8.2,9.2,13.1,14.4/rA:27SP4O1NNNN2N2CCCCC3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s4;s4s9;s5;s5s11;s1s6s7;s1s8;s14;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.551051 0.000000 5.424716 1.599446 0.000000 4.915179 1.780229 2.912047 0.000000 5.467434 1.737568 2.818043 2.711605 0.000000 2.818998 1.805133 2.683355 2.793393 2.997239 0.000000 2.683482 3.311504 4.740150 3.552919 3.475956 2.401464 0.000000 2.675049 4.696437 6.100197 4.743101 4.820932 3.608262 1.404232 0.000000 5.624256 2.819558 3.276414 1.517036 4.040127 3.693643 4.825209 5.909581 0.000000 6.415956 2.829348 3.473772 1.518564 3.392849 4.214210 4.980120 6.139849 1.517768 0.000000 5.621807 2.936573 4.265440 3.355695 1.504028 3.730444 3.136755 4.243656 4.836712 4.059120 0.000000 5.573855 2.908979 3.860972 4.048372 1.497246 3.525048 3.487443 4.660167 5.448058 4.858977 1.526230 0.000000 1.845007 2.879570 4.026277 3.393216 3.634839 1.376165 1.337030 2.291074 4.420164 4.907923 3.834425 3.852135 0.000000 1.856725 5.290224 6.512081 5.396814 5.736557 3.849035 2.297555 1.324162 6.354743 6.860939 5.389525 5.621254 2.488023 0.000000 2.930639 6.783416 7.984967 6.800806 7.196748 5.310375 3.732913 2.505108 7.681997 8.232356 6.735582 6.993330 3.967809 1.497017 0.000000 5.637457 3.691192 4.266042 2.199615 4.896784 4.213277 5.051437 5.935717 1.093422 2.271916 5.490809 6.237959 4.685808 6.280876 7.483736 0.000000 5.825833 2.907797 2.801398 2.247269 4.343350 3.752257 5.359677 6.506572 1.097540 2.240908 5.393780 5.736277 4.719942 6.828937 8.177730 1.860345 0.000000 7.060281 2.933533 3.181944 2.254737 3.308127 4.581175 5.596249 6.856649 2.244187 1.096817 4.203961 4.786998 5.468634 7.603845 9.027605 3.168413 2.520311 0.000000 6.938919 3.701372 4.525863 2.198834 3.957686 4.980950 5.299408 6.320712 2.273044 1.093713 4.265640 5.330166 5.454377 7.135064 8.427238 2.614552 3.169152 1.855454 0.000000 4.906367 3.145730 4.663070 3.282883 2.229747 3.488658 2.273428 3.243425 4.791766 4.231803 1.095581 2.238850 3.227090 4.449589 5.748227 5.258997 5.459911 4.634903 4.348617 0.000000 6.661245 3.723489 4.939193 3.880782 2.183106 4.750122 4.111470 5.109611 5.267797 4.217146 1.094723 2.275136 4.881263 6.322130 7.611476 5.918239 5.887958 4.263662 4.222006 1.875253 0.000000 6.583301 3.698313 4.346307 4.897109 2.193008 4.474022 4.563575 5.687360 6.222087 5.497330 2.287280 1.094031 4.900243 6.647554 7.986356 7.087330 6.434532 5.234717 5.962920 3.171479 2.625080 0.000000 4.824189 3.119918 4.062861 4.391700 2.233226 3.135048 2.999579 4.073393 5.781003 5.451433 2.239606 1.097204 3.271640 4.898782 6.232003 6.494424 6.020346 5.495637 5.979132 2.497766 3.164862 1.856007 0.000000 2.931170 2.384027 2.641620 3.486610 3.736540 1.023434 3.290369 4.357217 4.076948 4.797367 4.642455 4.225536 2.073916 4.342873 5.715586 4.599151 3.869186 5.066159 5.668685 4.482770 5.653718 5.062868 3.763686 0.000000 3.195414 7.202000 8.357200 7.030516 7.799741 5.720391 4.361469 3.231184 7.726082 8.418325 7.419797 7.768845 4.442721 2.163142 1.104911 7.384689 8.219436 9.283368 8.585706 6.414366 8.281403 8.801204 7.060546 6.059564 0.000000 3.192138 7.299057 8.385296 7.536431 7.709059 5.710065 4.346410 3.229383 8.429833 9.011971 7.313441 7.364125 4.430273 2.162797 1.105069 8.301220 8.827817 9.741059 9.290683 6.394842 8.237241 8.298340 6.489022 5.980426 1.785234 0.000000 3.853004 7.233703 8.555345 7.157183 7.424766 5.927192 3.997122 2.610785 8.136405 8.525661 6.746772 7.134148 4.551739 2.123245 1.102003 7.929947 8.738005 9.338015 8.600909 5.714391 7.520314 8.095642 6.436297 6.462118 1.792390 1.792664 0.000000 C7H12N5OPS 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 0 233.1465609999999 AuxInfo=1/0/N:15,9,10,11,12,14,13,8,7,6,4,5,3,2,1/E:(2,3,4,5)(11,12)/CRV:6.3,7.3,8.2,9.2,13.1,14.4/rA:27SP4O1NNNN2N2CCCCC3C3CHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s4;s4s9;s5;s5s11;s1s6s7;s1s8;s14;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7979386 0.2959307 0.2686517 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= 7503 NPrTT= 36934 LenC2= 6728 LenP2D= 21223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.14D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1360.68183545843 -1359.95214386875 0.729691589682 -1360.83702447527 -0.884880606516 -1361.06770837298 -0.230683897716 -1361.09617189191 -0.028463518924 -1361.11976085611 -0.023588964206 -1361.12449803393 -0.004737177821 -1361.12517251865 -0.000674484718 -1361.12524035089 -0.000067832244 -1361.12526268045 -0.000022329557 -1361.12527169260 -0.000009012146 -1361.12548199193 -0.000210299334 -1361.12548060728 0.000001384656 -1361.12548258118 -0.000001973901 -1361.12548265044 -0.000000069259 -1361.12548271123 -0.000000060798 -1361.12548271467 -0.000000003440 -1361.12548271487 -0.000000000198 -1361.12548271492 -0.000000000053 -1361.12548271493 -0.000000000008 -1361.12548271494 -0.000000000008 -1361.12548271 21 1.356253643894e+03 -5.718576776386e+03 1.745521594436e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 402653184 MDV= 237894104 LenX= 237894104 LenY= 237857563 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121594. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.60D-15 1.19D-09 XBig12= 3.18D+02 8.72D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.60D-15 1.19D-09 XBig12= 1.31D+02 1.97D+00. 81 vectors produced by pass 2 Test12= 9.60D-15 1.19D-09 XBig12= 6.15D-01 8.78D-02. 81 vectors produced by pass 3 Test12= 9.60D-15 1.19D-09 XBig12= 4.54D-04 3.17D-03. 64 vectors produced by pass 4 Test12= 9.60D-15 1.19D-09 XBig12= 1.01D-07 4.18D-05. 8 vectors produced by pass 5 Test12= 9.60D-15 1.19D-09 XBig12= 1.24D-11 4.89D-07. 2 vectors produced by pass 6 Test12= 9.60D-15 1.19D-09 XBig12= 1.92D-15 6.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 398 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.978 -4.134 141.704 5.081 13.075 126.364 329.181 -18.903 270.852 22.421 75.530 271.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1328.600S 2017-07-27T22:52:02.000+02:00 -88.13250 -76.49137 -18.73185 -14.04805 -14.04244 -14.03352 -14.02570 -14.02519 -10.01629 -9.98075 -9.94609 -9.94596 -9.94503 -9.93661 -9.91989 -7.73375 -6.46180 -5.75514 -5.75189 -5.74504 -4.67872 -4.67767 -4.67710 -0.95916 -0.91855 -0.88844 -0.87624 -0.85599 -0.76860 -0.73195 -0.67716 -0.67131 -0.60537 -0.57901 -0.57016 -0.56549 -0.54424 -0.50677 -0.48076 -0.47422 -0.46258 -0.44600 -0.43578 -0.41329 -0.40650 -0.38776 -0.37906 -0.35879 -0.35249 -0.34819 -0.34295 -0.34119 -0.33061 -0.31186 -0.30975 -0.30022 -0.26463 -0.26198 -0.25370 -0.23484 -0.22839 -0.22114 -0.21260 -0.20942 -0.06856 -0.04834 -0.03218 -0.01608 0.00645 0.02695 0.03684 0.04110 0.05851 0.05947 0.08070 0.08435 0.09169 0.10191 0.10805 0.12186 0.12576 0.13097 0.13448 0.14361 0.16014 0.16592 0.18224 0.18326 0.20295 0.20830 0.21399 0.22472 0.24071 0.24513 0.24671 0.25508 0.26013 0.27059 0.27691 0.29212 0.30263 0.30491 0.32139 0.32893 0.33822 0.34763 0.35137 0.36120 0.36514 0.37688 0.38097 0.39052 0.39557 0.41192 0.42831 0.45451 0.48093 0.48375 0.50517 0.50927 0.51892 0.52356 0.53824 0.55441 0.56722 0.57521 0.58452 0.60295 0.62397 0.64120 0.64591 0.65071 0.67460 0.71611 0.74614 0.75282 0.77037 0.79388 0.80231 0.82326 0.86564 0.87576 0.89151 0.89727 0.90104 0.92012 0.92763 0.93794 0.96989 1.00457 1.03962 1.04494 1.07847 1.09233 1.10765 1.12099 1.19623 1.20286 1.22847 1.24420 1.27940 1.30676 1.31082 1.34237 1.49561 1.49868 1.63988 4.69022 4.72190 4.75465 5.07544 5.08779 5.16809 6.26510 7.41207 22.37038 22.40851 22.43141 22.45812 22.57499 22.58427 22.61139 31.42463 31.45551 31.46406 31.52045 31.52630 41.53116 166.63124 191.66596 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 S P O N N N N N C C C C C C C H H H H H H H H H H H H 0.207470 1.269688 -0.603700 -0.415994 -0.446151 -0.699432 -0.105790 -0.055626 -0.396645 -0.368000 -0.384324 -0.390172 -0.052212 -0.047816 -0.711062 0.250874 0.266829 0.259682 0.249821 0.317332 0.239598 0.250855 0.256088 0.360923 0.243002 0.242058 0.262703 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 S P O N N N N N C C C C C C C 0.207470 1.269688 -0.603700 -0.415994 -0.446151 -0.338509 -0.105790 -0.055626 0.121058 0.141504 0.172606 0.116770 -0.052212 -0.047816 0.036701 0.00000 9.81010002e-01 -2.91359291e-01 4.36500864e-01 1.96978015e+02 -4.13400697e+00 1.41704267e+02 5.08069770e+00 1.30745133e+01 1.26363997e+02 -5.7346 -0.0019 -0.0007 0.0006 1.0316 10.5673 27.4782 42.1221 49.7531 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 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 27.3875 42.0093 49.5494 59.9133 91.9119 106.9515 114.7082 130.0221 160.9890 175.7553 210.6846 211.9319 240.2203 259.6463 311.5071 339.3146 360.5565 371.5913 423.4283 483.7495 496.8160 514.0326 541.4023 544.5203 584.2281 622.1668 686.0023 720.7229 785.9528 800.4670 809.3287 815.2119 841.3562 886.9895 916.0903 937.1540 997.2076 1007.3751 1018.6859 1037.2018 1053.8505 1074.3055 1084.9461 1096.7760 1112.5646 1118.3839 1120.4207 1151.6084 1153.6297 1156.9104 1179.6628 1241.0862 1275.3273 1379.3434 1395.6502 1442.9896 1450.9723 1455.4402 1455.5817 1464.5340 1468.2540 1496.3441 1521.7275 2991.3407 3073.0766 3074.2956 3077.7029 3079.2371 3085.1866 3113.0575 3184.7157 3187.1970 3200.4374 3203.9646 3543.4109 4.2387 7.0229 3.6892 3.5317 4.5003 3.6783 3.1501 1.2330 4.0777 3.2368 3.4148 6.0950 7.5030 4.7943 4.0653 5.4094 4.9258 5.0778 8.0923 7.1822 1.5385 5.4722 5.3118 5.5341 12.3390 6.0550 10.0502 8.3693 9.1257 8.7798 1.0931 1.0803 8.9053 4.6304 4.7904 2.8484 1.0561 1.2067 3.9088 1.4015 4.7275 1.2658 1.2611 3.1585 1.3283 1.3097 1.2947 1.3907 1.3828 1.2685 3.6743 3.3700 3.8563 1.4713 1.2384 1.1332 1.2871 1.0757 1.0507 1.1750 1.1659 3.9430 5.2355 1.0366 1.0984 1.0495 1.0500 1.0588 1.0602 1.0987 1.1185 1.1181 1.1187 1.1176 1.0770 0.0019 0.0073 0.0053 0.0075 0.0224 0.0248 0.0244 0.0123 0.0623 0.0589 0.0893 0.1613 0.2551 0.1904 0.2324 0.3669 0.3773 0.4131 0.8548 0.9903 0.2237 0.8519 0.9173 0.9668 2.4814 1.3810 2.7866 2.5614 3.3213 3.3145 0.4218 0.4230 3.7142 2.1464 2.3687 1.4739 0.6188 0.7215 2.3899 0.8883 3.0934 0.8607 0.8746 2.2385 0.9687 0.9652 0.9576 1.0866 1.0843 1.0003 3.0126 3.0583 3.6954 1.6493 1.4212 1.3902 1.5965 1.3426 1.3116 1.4848 1.4808 5.2016 7.1430 5.4650 6.1119 5.8441 5.8597 5.9147 5.9455 6.2734 6.6841 6.6917 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