Gaussian 09 GINC-KIMIK2024 CBGUSER 000053114 EM64L-G09RevD.01 18-May-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 231.1655609999999 0 1 AuxInfo=1/0/N:13,11,8,10,9,12,7,5,6,4,3,2,1/CRV:6.3,7.1,8.1,11.4/rA:26SSP4OO1OO1CCCCC3CHHHHHHHHHHHHH/rB:;s1;s3;s3;;;s3;s1s2;s2;s4;s6s7s10;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8409.inp" -scrdir="/scratch/" chk=000053114.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 000053114 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 32 32 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 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 (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 1 1 2 2 3 3 3 4 6 6 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 3 9 9 10 4 5 8 11 12 13 12 14 15 16 17 18 12 19 20 21 22 23 24 25 26 2.0977 1.8098 1.8122 1.8083 1.6223 1.5059 1.7929 1.4163 1.3685 1.4315 1.2231 1.0931 1.0936 1.0937 1.0933 1.0934 1.508 1.094 1.094 1.093 1.092 1.0923 1.0942 1.0942 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 9 1 1 1 4 4 5 3 12 3 3 3 14 14 15 1 1 1 2 2 17 2 2 2 12 12 19 4 4 4 21 21 22 6 6 7 6 6 6 24 24 25 1 2 3 3 3 3 3 3 4 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 9 10 4 5 8 5 8 8 11 13 14 15 16 15 16 16 2 17 18 17 18 18 12 19 20 19 20 20 21 22 23 22 23 23 7 10 10 24 25 26 25 26 26 105.0895 98.5684 111.5087 110.5713 108.3971 111.6331 103.7198 110.7764 121.0043 115.5788 111.3915 110.2808 110.1169 108.5825 108.0683 108.3137 111.0299 108.7387 108.6495 109.6327 109.6393 109.1159 111.3597 108.9947 109.0165 108.5537 108.5404 110.3742 108.4669 110.9177 110.0309 108.6518 108.6408 110.0743 125.4254 108.265 126.3095 110.2338 110.2397 108.117 110.7268 108.7272 108.7289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 3 3 3 10 10 10 9 9 9 1 5 8 1 1 1 4 4 4 5 5 5 3 3 3 13 13 12 12 12 2 2 19 19 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 6 6 10 10 10 10 10 10 3 3 3 9 9 9 9 9 9 10 10 10 4 4 4 8 8 8 8 8 8 8 8 8 11 11 11 12 12 13 13 13 12 12 12 12 12 12 4 5 8 2 17 18 1 17 18 12 19 20 11 11 11 14 15 16 14 15 16 14 15 16 21 22 23 7 10 24 25 26 6 7 6 7 6 7 -66.4399 58.3902 179.9988 179.2721 -60.0283 58.6222 -179.8267 60.0032 -59.7634 179.9974 -60.2698 60.2669 -56.4495 179.3158 59.9994 54.9955 175.6342 -64.8869 -63.6206 57.018 176.4969 176.478 -62.8833 56.5956 169.9553 50.706 -71.3307 -0.0126 -179.9224 61.2805 -61.2616 -179.9933 179.8302 -0.0786 59.8363 -120.0725 -60.1574 119.9338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 156 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 26 26 26 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= 6786 NPrTT= 32187 LenC2= 5517 LenP2D= 16472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.83D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00192 0.00397 0.00618 0.00679 0.00793 0.01071 0.01254 0.02102 0.02234 0.04101 0.05674 0.06085 0.06321 0.06571 0.06673 0.07173 0.08235 0.08454 0.10128 0.10285 0.10374 0.10728 0.10947 0.11102 0.12053 0.12824 0.13629 0.14269 0.15145 0.15640 0.15859 0.15988 0.16038 0.16085 0.16111 0.16288 0.16690 0.17726 0.19186 0.20743 0.22223 0.23513 0.23702 0.25065 0.25314 0.25720 0.26717 0.26888 0.27971 0.30473 0.31884 0.33864 0.34218 0.34332 0.34356 0.34434 0.34454 0.34465 0.34498 0.34559 0.34653 0.34710 0.34809 0.35517 0.38170 0.40304 0.44489 0.46745 0.53451 0.69205 0.93665 RFO step: Lambda=-5.76707410D-08. 1 2 3 0.00231064 0.00000335 0.00000000 0.00000293 0.00000003 0.00000003 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 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 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 4.39224 3.61396 3.52276 3.55903 3.28392 3.03463 3.50170 2.79257 2.64286 2.80583 2.35943 2.07873 2.08094 2.07898 2.08706 2.07722 2.86572 2.08569 2.08704 2.07830 2.08683 2.09046 2.08402 2.08409 2.07624 1.67806 1.68992 1.84645 1.91992 1.87560 2.02860 1.71681 2.05570 2.06798 2.01434 1.90573 1.89358 1.90075 1.91976 1.92205 1.92155 2.01847 1.85896 1.86057 1.92474 1.85978 1.94140 1.92598 1.90317 1.91044 1.91352 1.92444 1.88571 1.83044 1.93417 1.92843 1.92441 1.92015 1.92437 2.15515 1.90317 2.22485 1.92303 1.92297 1.82797 1.90602 1.94218 1.94080 -2.11965 0.08442 2.34264 -1.93519 0.21005 2.28444 1.19953 -0.91056 -3.01966 3.01537 -1.16508 0.89442 1.22795 -0.90816 -3.11957 0.91557 3.00786 -1.18378 -0.99647 1.09582 -3.09583 3.09420 -1.09669 0.99484 3.11947 1.04307 -1.09528 -0.02423 3.11225 1.05904 -1.04520 -3.13384 2.99118 -0.15579 0.89466 -2.25231 -1.17939 1.95683 -0.00002 -0.00009 0.00003 -0.00001 0.00006 -0.00003 0.00001 0.00007 0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00030 -0.00041 0.00025 -0.00017 -0.00012 -0.00016 -0.00009 0.00014 0.00001 -0.00008 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00006 0.00006 -0.00003 -0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00045 0.00001 0.00027 0.00019 0.00011 -0.00016 0.00010 0.00001 -0.00004 0.00002 0.00007 -0.00001 0.00003 -0.00007 0.00002 0.00014 0.00007 -0.00004 -0.00016 -0.00004 0.00007 -0.00014 0.00023 -0.00007 0.00002 -0.00012 -0.00004 -0.00009 0.00003 0.00016 -0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00002 -0.00086 -0.00091 -0.00091 -0.00012 -0.00005 0.00001 -0.00038 -0.00055 -0.00039 -0.00012 -0.00025 -0.00034 -0.00056 -0.00035 -0.00034 -0.00023 -0.00025 -0.00028 0.00014 0.00012 0.00009 -0.00010 -0.00012 -0.00015 0.00226 0.00214 0.00223 0.00027 0.00051 0.00042 0.00041 0.00042 0.00341 0.00367 0.00357 0.00383 0.00375 0.00401 -0.00019 -0.00020 0.00000 0.00004 0.00014 0.00003 0.00006 0.00006 0.00005 0.00008 0.00000 0.00002 -0.00001 0.00000 0.00004 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00009 0.00011 0.00005 -0.00003 -0.00002 0.00006 -0.00014 -0.00008 -0.00002 0.00010 -0.00001 -0.00012 0.00001 -0.00004 0.00006 0.00009 0.00001 0.00011 -0.00005 -0.00005 -0.00013 -0.00005 0.00003 0.00000 -0.00003 0.00001 0.00004 -0.00003 -0.00006 -0.00006 0.00004 0.00003 0.00007 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00022 -0.00015 -0.00031 -0.00012 -0.00011 -0.00019 0.00018 0.00013 0.00034 -0.00014 -0.00018 -0.00012 -0.00025 -0.00038 -0.00023 0.00013 0.00019 0.00019 -0.00001 0.00006 0.00006 0.00006 0.00012 0.00012 -0.00026 -0.00026 -0.00027 0.00016 0.00022 -0.00042 -0.00041 -0.00042 0.00093 0.00099 0.00094 0.00100 0.00091 0.00097 0.00011 -0.00061 0.00025 -0.00013 0.00002 -0.00014 -0.00003 0.00019 0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00002 -0.00003 0.00007 -0.00003 0.00000 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00006 -0.00034 0.00006 0.00024 0.00017 0.00017 -0.00030 0.00002 -0.00002 0.00006 0.00001 -0.00006 0.00000 -0.00001 -0.00001 0.00011 0.00016 0.00019 -0.00009 -0.00021 -0.00016 0.00002 -0.00010 0.00023 -0.00010 0.00003 -0.00008 -0.00007 -0.00015 -0.00004 0.00020 0.00002 0.00003 -0.00002 0.00003 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00107 -0.00105 -0.00122 -0.00025 -0.00017 -0.00018 -0.00020 -0.00042 -0.00004 -0.00026 -0.00043 -0.00046 -0.00080 -0.00073 -0.00057 -0.00010 -0.00006 -0.00009 0.00014 0.00018 0.00015 -0.00004 0.00000 -0.00003 0.00199 0.00188 0.00196 0.00042 0.00073 0.00000 0.00000 0.00000 0.00433 0.00466 0.00451 0.00484 0.00466 0.00498 4.39234 3.61334 3.52300 3.55889 3.28393 3.03449 3.50167 2.79276 2.64292 2.80583 2.35942 2.07873 2.08093 2.07898 2.08711 2.07724 2.86570 2.08576 2.08701 2.07829 2.08677 2.09046 2.08402 2.08408 2.07624 1.67807 1.68986 1.84611 1.91998 1.87584 2.02877 1.71699 2.05540 2.06800 2.01432 1.90578 1.89360 1.90069 1.91977 1.92204 1.92154 2.01858 1.85912 1.86076 1.92466 1.85957 1.94124 1.92601 1.90306 1.91067 1.91342 1.92447 1.88562 1.83036 1.93403 1.92840 1.92460 1.92017 1.92440 2.15513 1.90319 2.22484 1.92305 1.92297 1.82799 1.90601 1.94216 1.94079 -2.12072 0.08336 2.34142 -1.93543 0.20988 2.28426 1.19933 -0.91098 -3.01970 3.01511 -1.16551 0.89396 1.22714 -0.90888 -3.12014 0.91547 3.00780 -1.18387 -0.99634 1.09600 -3.09568 3.09416 -1.09669 0.99481 3.12147 1.04495 -1.09332 -0.02380 3.11299 1.05903 -1.04519 -3.13384 2.99551 -0.15113 0.89917 -2.24748 -1.17473 1.96181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000017 0.009895 0.002311 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.207033e-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 1 1 2 2 3 3 3 4 6 6 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 3 9 9 10 4 5 8 11 12 13 12 14 15 16 17 18 12 19 20 21 22 23 24 25 26 2.3243 1.9124 1.8642 1.8834 1.7378 1.6059 1.853 1.4778 1.3985 1.4848 1.2486 1.1 1.1012 1.1001 1.1044 1.0992 1.5165 1.1037 1.1044 1.0998 1.1043 1.1062 1.1028 1.1029 1.0987 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 9 1 1 1 4 4 5 3 12 3 3 3 14 14 15 1 1 1 2 2 17 2 2 2 12 12 19 4 4 4 21 21 22 6 6 7 6 6 6 24 24 25 1 2 3 3 3 3 3 3 4 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 9 10 4 5 8 5 8 8 11 13 14 15 16 15 16 16 2 17 18 17 18 18 12 19 20 19 20 20 21 22 23 22 23 23 7 10 10 24 25 26 25 26 26 96.1455 96.8253 105.7938 110.0034 107.464 116.2305 98.3662 117.783 118.4864 115.413 109.1901 108.4944 108.9048 109.9944 110.1255 110.0965 115.6499 106.5108 106.6028 110.2797 106.5576 111.2342 110.3507 109.0435 109.4602 109.6365 110.2625 108.0431 104.8762 110.82 110.491 110.2604 110.0165 110.2581 123.4811 109.0435 127.4747 110.1814 110.1779 104.7348 109.2072 111.2784 111.1997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 3 3 3 10 10 10 9 9 9 1 5 8 1 1 1 4 4 4 5 5 5 3 3 3 13 13 12 12 12 2 2 19 19 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 6 6 10 10 10 10 10 3 3 3 9 9 9 9 9 9 10 10 10 4 4 4 8 8 8 8 8 8 8 8 8 11 11 11 12 12 13 13 13 12 12 12 12 12 4 5 8 2 17 18 1 17 18 12 19 20 11 11 11 14 15 16 14 15 16 14 15 16 21 22 23 7 10 24 25 26 6 7 6 7 6 -121.4469 4.8367 134.2233 -110.8781 12.035 130.8887 68.728 -52.1714 -173.0137 172.7679 -66.754 51.2466 70.3563 -52.0336 -178.7379 52.4584 172.3379 -67.8258 -57.0938 62.7858 -177.3779 177.2845 -62.8359 57.0004 178.7326 59.7635 -62.7548 -1.388 178.3188 60.6784 -59.8854 -179.5561 171.3819 -8.9262 51.26 -129.0481 -67.5738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.1655609999999 AuxInfo=1/0/N:13,11,8,10,9,12,7,5,6,4,3,2,1/CRV:6.3,7.1,8.1,11.4/rA:26SSP4OO1OO1CCCCC3CHHHHHHHHHHHHH/rB:;s1;s3;s3;;;s3;s1s2;s2;s4;s6s7s10;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.985539 0.000000 2.097690 4.780361 0.000000 3.086641 5.318761 1.622251 0.000000 2.981275 5.190114 1.505910 2.588575 0.000000 6.747855 3.954620 8.109507 8.278557 8.127733 0.000000 5.944763 2.974054 7.734502 8.139128 8.018254 2.304188 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74104 1.22735 0.97743 1.00845 1.06761 0.87430 1.78930 1.80512 1.80332 0.21157 0.20990 0.20978 0.59308 0.78438 0.76553 0.32091 0.82851 0.75803 0.74105 1.22735 0.97758 1.00840 1.08098 0.85621 1.78711 1.80747 1.80168 0.21274 0.20943 0.21043 0.55512 0.81742 0.74265 0.24385 0.77187 0.62770 0.74223 1.22732 0.95330 1.02739 1.01539 0.38967 1.83262 1.82942 1.83489 0.16337 0.16581 0.16363 0.61991 0.55607 0.62011 0.37609 0.31607 0.19990 1.13223 0.85957 0.92410 0.92917 1.30932 1.07356 1.10120 0.50769 0.28580 0.33962 1.13257 0.85917 0.95453 1.00278 1.20224 1.15725 1.01963 0.48628 0.46571 0.32529 1.13232 0.85936 0.94962 0.86773 1.01025 1.23073 1.21188 0.14873 0.42315 0.39875 1.13251 0.85916 0.97883 0.84273 1.29677 1.03833 1.05537 0.40761 0.32178 0.26549 1.17406 0.81435 0.71578 0.80223 0.90106 0.95560 0.94880 0.17273 0.25037 0.20011 1.17417 0.81424 0.70875 0.91141 0.81394 0.95712 0.94001 0.08415 0.23878 0.21284 1.17415 0.81415 0.71582 0.81776 0.85493 0.94384 0.92766 0.09400 0.24090 0.20160 1.17427 0.81441 0.74820 0.65864 0.97763 0.93642 0.75876 0.17342 0.19741 0.07513 1.17455 0.81402 0.80532 0.19081 0.89129 0.77069 0.80841 0.02591 0.12397 0.09897 1.17428 0.81437 0.75132 0.65807 0.69856 0.98922 0.98066 0.05815 0.20081 0.19448 0.50597 0.24386 0.49912 0.20003 0.50114 0.20301 0.50742 0.16114 0.51065 0.18972 0.50657 0.19947 0.50717 0.20536 0.51470 0.23123 0.51586 0.25331 0.51977 0.25334 0.51362 0.24169 0.51378 0.24289 0.51543 0.24367 -0.1887 -3.5392 1.8162 3.9825 -70.0664 -100.9642 -112.4839 3.8168 26.7173 -4.8720 24.4385 -6.4594 -17.9791 3.8168 26.7173 -4.8720 -146.4624 -47.9909 -14.5634 -25.6183 -40.5716 29.3549 -51.5041 -21.6216 -1.8129 8.0768 -5737.2664 -552.4565 -513.5187 139.6285 389.6681 -70.4473 -29.2672 37.4062 -8.0514 -1279.7163 -1428.8482 -181.0732 -61.4788 26.7014 -38.5070 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 0 231.1655609999999 AuxInfo=1/0/N:13,10,9,12,7,6,1,2;11,8,5,4,3/CRV:4.3,5.1,7.1;3.1/rA:26S1SPOO1OO1CCCCC3CHHHHHHHHHHHHH/rB:;;s3;s3;;;s3;s1s2;s2;s4;s6s7s10;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.196700 0.000000 2.324271 4.443235 0.000000 3.258950 5.906337 1.737774 0.000000 3.245700 4.184646 1.605856 2.839972 0.000000 5.656404 4.048080 5.527902 7.252596 5.032771 0.000000 5.767773 3.038765 6.379599 8.081973 5.825654 2.332678 0.000000 3.379496 5.410892 1.853022 2.718567 2.964210 5.365666 6.736497 0.000000 1.912423 1.864163 3.164064 4.329094 3.106536 5.172939 4.743779 4.576686 0.000000 3.554124 1.883356 3.897432 5.602318 3.479718 2.374789 2.482444 4.408424 2.802966 0.000000 3.767339 6.235169 2.766457 1.477764 3.375991 8.155688 8.688820 4.143104 4.453354 6.274369 0.000000 4.992546 2.798786 5.314926 7.043881 4.799678 1.398542 1.248556 5.553829 4.195001 1.516475 7.764281 0.000000 7.097137 5.232253 6.996330 8.712598 6.450857 1.484782 2.741088 6.721216 6.550031 3.755031 9.627209 2.437773 0.000000 3.415908 5.859458 2.446170 2.860561 3.850527 6.096228 7.353938 1.100014 4.965306 5.069723 4.293806 6.223222 7.429406 0.000000 4.359460 6.297792 2.437387 2.903827 3.234488 5.875689 7.449153 1.101185 5.423701 5.161290 4.317100 6.227353 7.160452 1.803056 0.000000 3.564785 4.998790 2.442339 3.698285 3.200124 4.392250 5.909250 1.100149 4.550932 3.747356 5.049838 4.707652 5.701723 1.803649 1.804290 0.000000 2.465287 2.474279 2.793091 3.961927 2.265086 5.126543 4.955098 4.385253 1.104426 2.880742 4.016208 4.291268 6.522163 4.965472 5.058391 4.433553 0.000000 2.463123 2.418946 3.970410 4.828895 3.959685 6.150687 5.426818 5.486735 1.099219 3.779472 4.656424 5.063723 7.474124 5.766706 6.330235 5.558799 1.818632 0.000000 3.105981 2.474197 3.424044 5.125426 3.432310 2.569287 3.219764 3.584368 3.011060 1.103698 5.999660 2.154708 4.000666 4.142669 4.426511 2.841660 3.206321 4.044861 0.000000 3.747475 2.480457 3.516241 5.189836 2.697599 2.706182 3.145865 4.216755 2.865703 1.104412 5.792179 2.163208 4.087383 5.048376 4.795924 3.686947 2.510109 3.870397 1.786887 0.000000 4.668107 7.299240 3.662178 2.056165 4.367798 9.145323 9.757661 4.748654 5.508071 7.324531 1.099788 8.810208 10.613349 4.747974 4.782498 5.752568 5.112409 5.651681 6.985594 6.850283 0.000000 4.261371 6.244229 3.015901 2.136196 3.062782 8.053054 8.569406 4.534716 4.514007 6.221327 1.104302 7.665393 9.492705 4.918340 4.588969 5.351024 3.840201 4.735659 6.110064 5.576630 1.808355 0.000000 3.275203 5.762186 3.035509 2.133550 3.703627 8.192387 8.450246 4.555500 3.914732 6.117074 1.106225 7.631542 9.672632 4.603287 4.959355 5.360599 3.683469 3.907783 5.887013 5.769111 1.807245 1.813609 0.000000 7.331044 5.364915 7.529308 9.251153 7.142296 2.133212 2.723197 7.212734 6.844751 4.124910 10.179162 2.732175 1.102816 7.799221 7.758785 6.164595 6.985723 7.707596 4.293719 4.694740 11.167517 10.130508 10.134996 0.000000 7.611431 5.432114 7.486418 9.201258 6.731813 2.133195 2.729152 7.416852 6.807172 4.103176 9.997769 2.726378 1.102852 8.198899 7.818693 6.457391 6.694801 7.669922 4.596684 4.286980 11.015296 9.755171 10.034158 1.797982 0.000000 7.587009 6.076483 7.218950 8.882203 6.712684 2.059503 3.805514 6.707440 7.223090 4.431868 9.897089 3.316559 1.098697 7.428921 7.012170 5.667684 7.119441 8.209333 4.500489 4.637504 10.830641 9.766537 10.050781 1.817351 1.816527 0.000000 0.8929936 0.2542862 0.2177611 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= 169 169 170 170 170 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 32187 LenC2= 5832 LenP2D= 17452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.03D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1673.22975697885 -1672.63527072393 0.594486254929 -1673.47975928817 -0.844488564241 -1673.63089259738 -0.151133309213 -1673.71095872081 -0.080066123433 -1673.72590966394 -0.014950943128 -1673.72863095290 -0.002721288961 -1673.72920152399 -0.000570571091 -1673.72924080274 -0.000039278752 -1673.72925145894 -0.000010656196 -1673.72925434918 -0.000002890240 -1673.72944197542 -0.000187626235 -1673.72944186954 0.000000105874 -1673.72944195599 -0.000000086446 -1673.72944217642 -0.000000220434 -1673.72944219088 -0.000000014461 -1673.72944219127 -0.000000000383 -1673.72944219127 -0.000000000005 -1673.72944219129 -0.000000000015 -1673.72944219 19 1.669756633218e+03 -6.266189017308e+03 1.769803729133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.42364495e-02 -1.39242369e+00 7.14561099e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021274088 0.033159572 0.063685730 -0.004335418 0.029709411 0.042693805 0.027184154 0.021459576 0.007739844 -0.002856700 -0.054092224 -0.014752462 -0.008993974 0.019943220 -0.093367589 0.010240688 -0.010996084 -0.016193996 -0.014787600 0.019109849 0.028507857 0.012114101 0.013631755 0.026260812 0.001340762 -0.021713057 -0.032352525 -0.002047502 -0.009284581 -0.013107319 0.003056453 -0.017271368 0.017099996 0.023445095 -0.008125206 -0.014473198 -0.024776960 -0.001134955 0.001086405 0.003812264 0.000247242 0.007243561 0.000822393 -0.004243491 -0.005651496 -0.000229447 0.004737495 -0.000941252 0.001522287 0.000467437 -0.006690823 0.000520401 -0.006996116 -0.002136968 -0.001098764 -0.002978941 -0.008477856 -0.000743440 -0.007244233 -0.005442753 -0.000072604 -0.004448137 -0.002414706 -0.006758914 0.002462340 0.009114574 0.007985769 0.000244471 0.007345603 -0.003114525 0.005820636 0.003453870 -0.002738792 0.001091676 0.006940957 0.001784362 -0.003556289 -0.005170070 0.093367589 0.019450782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1673.79764921538 -1673.79785858407 -0.000209368695 -1673.79785924483 -0.000000660756 -1673.79785894419 0.000000300633 -1673.79777915217 0.000079792027 -1673.79777780005 0.000001352118 -1673.79777950098 -0.000001700930 -1673.79777945771 0.000000043272 -1673.79777957884 -0.000000121136 -1673.79777958218 -0.000000003334 -1673.79777958242 -0.000000000246 -1673.79777958248 -0.000000000055 -1673.79777958249 -0.000000000014 -1673.79777958 13 1.668135888876e+03 -6.304338926095e+03 1.790332154115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -88.102401 -88.091714 -76.485378 -18.814281 -18.803980 -18.769342 -18.758888 -10.039609 -9.958567 -9.958023 -9.955346 -9.941911 -9.935331 -7.702471 -7.692246 -6.458097 -5.725274 -5.721490 -5.715802 -5.712163 -5.711151 -5.700670 -4.675301 -4.674189 -4.672460 -1.015617 -0.958093 -0.938906 -0.889720 -0.756935 -0.716125 -0.703674 -0.665715 -0.642290 -0.624355 -0.559506 -0.523979 -0.504717 -0.460695 -0.446299 -0.441264 -0.431935 -0.420455 -0.419225 -0.410490 -0.406499 -0.400195 -0.389913 -0.384341 -0.368144 -0.362871 -0.353616 -0.338159 -0.318163 -0.312334 -0.309684 -0.293395 -0.264522 -0.259361 -0.253024 -0.245997 -0.236497 -0.224917 -0.198743 -0.090132 -0.052900 -0.036068 -0.018593 -0.000124 0.017503 0.025219 0.043889 0.054567 0.066975 0.086370 0.093027 0.114220 0.117772 0.126084 0.143246 0.146791 0.152938 0.162305 0.164507 0.165993 0.175647 0.185785 0.189531 0.209679 0.213380 0.223507 0.231707 0.234667 0.239303 0.243469 0.254466 0.272087 0.277601 0.287494 0.305072 0.320688 0.322377 0.333579 0.339598 0.367075 0.376206 0.422529 0.450115 0.469702 0.490603 0.506999 0.519726 0.536648 0.543541 0.576596 0.581832 0.608514 0.634937 0.641806 0.662947 0.670964 0.690033 0.711805 0.723980 0.743209 0.776318 0.784047 0.798297 0.812737 0.818839 0.835822 0.841052 0.851916 0.899417 0.906158 0.922478 0.971920 0.985448 1.018822 1.031866 1.036960 1.041119 1.053755 1.072101 1.084894 1.101976 1.114596 1.134952 1.178565 1.209346 1.306015 1.424410 1.572748 1.627867 1.683853 4.644153 4.707484 4.732162 5.113500 5.129188 5.138886 5.147215 5.178950 5.239079 6.216701 7.284916 7.406838 22.374035 22.481311 22.494577 22.524788 22.540090 22.618121 41.422016 41.469929 41.488717 41.521879 166.577986 191.505759 191.643197 121.096282 121.096323 106.132427 29.116257 29.118431 29.117089 29.119961 15.957429 15.959449 15.957035 15.958658 15.954819 15.953749 18.393847 18.393273 15.604152 17.455093 17.460947 17.453316 17.473735 17.460560 17.474484 14.669047 14.670921 14.672398 2.493288 2.568050 2.825052 2.786170 1.767901 1.764085 1.583444 1.939821 1.632965 1.893466 1.963128 2.123239 1.946980 1.395387 1.605167 1.240445 1.286587 1.357383 1.554058 1.415791 1.090485 1.097781 1.503974 1.670132 1.520486 1.803427 1.623092 1.628562 1.890621 2.196365 2.132922 1.899895 2.302458 2.166279 2.206531 2.151388 2.410611 1.957310 1.953535 2.881209 2.270300 2.045443 2.543466 2.156020 2.142819 2.045681 1.963828 2.032986 1.699958 1.448852 1.325217 1.244147 1.386912 1.248114 1.333061 1.216659 1.687327 1.219043 1.156594 1.202727 1.354326 1.563312 1.600261 1.638085 1.504417 1.273654 1.413530 1.289865 1.638737 1.517402 1.459205 1.734558 1.464485 1.280608 2.345589 2.026970 1.641564 1.610270 1.531867 1.463598 2.397335 2.330653 2.155246 2.703053 3.133951 2.904379 2.620181 2.560643 2.625315 2.556994 2.614153 2.662365 2.553613 2.511781 2.534759 2.471649 2.731381 2.652969 2.628548 2.672351 2.817658 2.752182 2.788542 2.757923 2.874855 2.935651 2.970002 2.778997 3.015261 2.845207 2.904676 2.987179 2.963637 2.719967 2.610812 2.547546 2.549522 2.562138 2.696677 2.737218 2.783578 2.762405 2.823672 2.764142 2.755811 2.960417 4.817535 5.068771 5.062616 5.323161 11.480254 11.504815 11.503093 13.846733 13.869553 13.880462 13.840279 13.874202 13.876181 25.442023 29.656614 29.710236 57.405840 57.390802 57.391115 57.392843 57.394853 57.387783 105.853644 105.849895 105.849834 105.842970 431.397132 495.045739 495.194705 1.668135888876D+03 PT7017.400S 2017-05-18T01:01:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S P O O O O C C C C C C H H H H H H H H H H H H H 0.024403 0.320971 0.966816 -0.462262 -0.605445 -0.232517 -0.198585 -0.935081 -0.855412 -0.784816 -0.514285 0.296054 -0.519909 0.250173 0.300844 0.295853 0.331440 0.299630 0.293958 0.287467 0.254077 0.230828 0.226890 0.244687 0.243326 0.240896 0.00000 -18.76934 -18.75889 -10.03961 -9.95857 -9.95802 -9.95535 -9.94191 -9.93533 -7.70247 -7.69225 -6.45810 -5.72527 -5.72149 -5.71580 -5.71216 -5.71115 -5.70067 -4.67530 -4.67419 -4.67246 -1.01562 -0.95809 -0.93891 -0.88972 -0.75694 -0.71612 -0.70367 -0.66572 -0.64229 -0.62435 -0.55951 -0.52398 -0.50472 -0.46070 -0.44630 -0.44126 -0.43194 -0.42045 -0.41922 -0.41049 -0.40650 -0.40019 -0.38991 -0.38434 -0.36814 -0.36287 -0.35362 -0.33816 -0.31816 -0.31233 -0.30968 -0.29339 -0.26452 -0.25936 -0.25302 -0.24600 -0.23650 -0.22492 -0.19874 -0.09013 -0.05290 -0.03607 -0.01859 -0.00012 0.01750 0.02522 0.04389 0.05457 0.06698 0.08637 0.09303 0.11422 0.11777 0.12608 0.14325 0.14679 0.15294 0.16231 0.16451 0.16599 0.17565 0.18578 0.18953 0.20968 0.21338 0.22351 0.23171 0.23467 0.23930 0.24347 0.25447 0.27209 0.27760 0.28749 0.30507 0.32069 0.32238 0.33358 0.33960 0.36708 0.37621 0.42253 0.45012 0.46970 0.49060 0.50700 0.51973 0.53665 0.54354 0.57660 0.58183 0.60851 0.63494 0.64181 0.66295 0.67096 0.69003 0.71180 0.72398 0.74321 0.77632 0.78405 0.79830 0.81274 0.81884 0.83582 0.84105 0.85192 0.89942 0.90616 0.92248 0.97192 0.98545 1.01882 1.03187 1.03696 1.04112 1.05375 1.07210 1.08489 1.10198 1.11460 1.13495 1.17857 1.20935 1.30601 1.42441 1.57275 1.62787 1.68385 4.64415 4.70748 4.73216 5.11350 5.12919 5.13889 5.14721 5.17895 5.23908 6.21670 7.28492 7.40684 22.37404 22.48131 22.49458 22.52479 22.54009 22.61812 41.42202 41.46993 41.48872 41.52188 166.57799 191.50576 191.64320 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74113 1.22722 0.97923 1.00798 1.07657 0.89952 1.80146 1.79787 1.79348 0.21115 0.21146 0.21278 0.72726 0.68425 0.61578 0.75204 0.63202 0.63856 0.74109 1.22729 0.97832 1.00821 1.08662 0.85661 1.79081 1.79754 1.80570 0.21219 0.21135 0.21004 0.60042 0.68450 0.78972 0.37639 0.57378 0.77118 0.74233 1.22719 0.95533 1.02640 1.02504 0.46641 1.82657 1.83240 1.83008 0.16681 0.16441 0.16532 0.51051 0.59731 0.55585 0.30173 0.34816 0.30035 1.13247 0.85937 0.94215 0.94865 1.00683 1.07734 1.30351 0.33096 0.36343 0.52922 1.13273 0.85910 0.96177 1.02559 1.14193 1.16561 0.99566 0.48027 0.48604 0.37619 1.13242 0.85928 0.95379 0.88876 1.10704 1.09600 1.20745 0.32150 0.28565 0.41546 1.13256 0.85913 0.97982 0.85488 1.14466 1.16688 1.05934 0.27511 0.36598 0.38423 1.17416 0.81436 0.71840 0.81488 0.95778 0.83823 0.95947 0.22237 0.14017 0.23432 1.17439 0.81420 0.71014 0.90887 0.80760 0.86463 0.94648 0.14559 0.24499 0.27223 1.17424 0.81415 0.71298 0.83822 0.89163 0.86638 0.92111 0.11125 0.16826 0.22970 1.17438 0.81441 0.74992 0.66779 0.90564 0.74228 0.97648 0.17186 0.08099 0.19154 1.17466 0.81398 0.80777 0.22290 0.91259 0.77824 0.73860 0.04063 0.06495 0.13732 1.17437 0.81434 0.75228 0.67167 0.72990 0.94476 0.95317 0.07564 0.19159 0.19217 0.49910 0.22299 0.49859 0.21089 0.49974 0.23001 0.49496 0.15683 0.50590 0.18309 0.50276 0.22123 0.49748 0.18317 0.51144 0.24279 0.51051 0.24526 0.50963 0.25786 0.50960 0.24567 0.50958 0.24487 0.51298 0.25262 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 S S P O O O O C C C C C C H H H H H H H H H H H H H -0.009780 0.278258 0.957815 -0.493912 -0.624885 -0.267341 -0.222587 -0.874134 -0.889119 -0.727932 -0.475281 0.308363 -0.499905 0.277908 0.290523 0.270257 0.348207 0.311010 0.276003 0.319345 0.245762 0.244231 0.232510 0.244732 0.245549 0.234401 0.00000 1.00839828e+00 1.09957886e+00 -1.92151139e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5631 2.7949 -0.4884 3.8235 -93.4968 -93.6293 -106.7779 -16.3742 8.2841 -1.3276 4.4712 4.3387 -8.8099 -16.3742 8.2841 -1.3276 -6.7223 164.5300 -125.4601 12.8234 84.6836 -67.6379 -34.3567 62.6355 -32.4712 -0.5711 -4288.3699 -1192.1899 -812.1911 -297.3989 -150.7482 68.9894 221.6319 -263.5811 270.3083 -921.0077 -881.8200 -316.1476 63.1399 -62.8654 43.7324 0 -1673.7977796 6.879E-9 2.811E-5 3.3242268,3.2257083,-6.5499352,-12.1738331,6.1590188,-0.9870183 C01 [X(C6H13O4P1S2)] 1.0083983 1.0995789 -0.1921511 @ -0.000019801 -0.000066580 -0.000069412 -0.000022357 -0.000005460 -0.000012567 -0.000080736 -0.000038260 0.000009295 0.000035541 0.000045888 0.000006107 0.000015884 0.000032296 0.000015524 0.000015234 0.000031074 -0.000008890 0.000002499 0.000012503 0.000001957 -0.000006815 0.000012633 -0.000028767 0.000067610 0.000100754 0.000072840 -0.000016644 -0.000005858 0.000006065 0.000036089 -0.000093607 -0.000020946 0.000009756 -0.000041384 0.000012947 -0.000024082 0.000010471 -0.000003465 -0.000000408 -0.000000577 0.000009566 0.000001861 -0.000004717 0.000011983 0.000000880 -0.000010200 0.000008057 -0.000000183 -0.000011379 -0.000018956 -0.000010736 -0.000015480 -0.000015616 -0.000001411 -0.000000805 0.000004520 0.000002600 0.000006469 -0.000000109 -0.000001430 -0.000000401 0.000006476 -0.000008471 0.000011685 0.000003652 -0.000003022 0.000006290 -0.000005452 0.000004695 0.000006415 0.000003453 0.000003202 0.000008744 0.000007071 0.000000246 0.000009488 0.000004666 231.1655609999999 AuxInfo=1/0/N:13,10,9,12,7,6,1,2;11,8,5,4,3/CRV:4.3,5.1,7.1;3.1/rA:26S1SPOO1OO1CCCCC3CHHHHHHHHHHHHH/rB:;;s3;s3;;;s3;s1s2;s2;s4;s6s7s10;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000053114 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H13O4PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.1655609999999 0 1 AuxInfo=1/0/N:13,10,9,12,7,6,1,2;11,8,5,4,3/CRV:4.3,5.1,7.1;3.1/rA:26S1SPOO1OO1CCCCC3CHHHHHHHHHHHHH/rB:;;s3;s3;;;s3;s1s2;s2;s4;s6s7s10;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10436.inp" -scrdir="/scratch/" chk=000053114-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 000053114 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 32 32 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000227 0.000058 0.106068 0.033940 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.090169e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1172.0730955349 180 400 180 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 26 26 26 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 0 231.1655609999999 AuxInfo=1/0/N:13,10,9,12,7,6,1,2;11,8,5,4,3/CRV:4.3,5.1,7.1;3.1/rA:26S1SPOO1OO1CCCCC3CHHHHHHHHHHHHH/rB:;;s3;s3;;;s3;s1s2;s2;s4;s6s7s10;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.196700 0.000000 2.324271 4.443235 0.000000 3.258951 5.906337 1.737774 0.000000 3.245700 4.184646 1.605855 2.839972 0.000000 5.656404 4.048080 5.527902 7.252596 5.032771 0.000000 5.767773 3.038765 6.379599 8.081974 5.825655 2.332678 0.000000 3.379497 5.410892 1.853022 2.718567 2.964210 5.365666 6.736498 0.000000 1.912423 1.864163 3.164064 4.329094 3.106535 5.172939 4.743780 4.576686 0.000000 3.554124 1.883356 3.897432 5.602318 3.479718 2.374789 2.482444 4.408425 2.802966 0.000000 3.767339 6.235169 2.766456 1.477764 3.375991 8.155687 8.688820 4.143104 4.453353 6.274369 0.000000 4.992546 2.798786 5.314926 7.043881 4.799678 1.398542 1.248556 5.553829 4.195001 1.516475 7.764281 0.000000 7.097137 5.232253 6.996330 8.712598 6.450856 1.484781 2.741087 6.721216 6.550032 3.755031 9.627209 2.437773 0.000000 3.415908 5.859458 2.446170 2.860560 3.850526 6.096228 7.353938 1.100014 4.965306 5.069723 4.293806 6.223222 7.429406 0.000000 4.359460 6.297792 2.437387 2.903827 3.234488 5.875688 7.449153 1.101185 5.423701 5.161290 4.317100 6.227352 7.160452 1.803055 0.000000 3.564786 4.998790 2.442339 3.698285 3.200123 4.392250 5.909250 1.100149 4.550932 3.747356 5.049837 4.707652 5.701723 1.803649 1.804289 0.000000 2.465287 2.474279 2.793090 3.961927 2.265086 5.126543 4.955099 4.385254 1.104426 2.880742 4.016208 4.291268 6.522162 4.965472 5.058390 4.433553 0.000000 2.463123 2.418946 3.970410 4.828895 3.959684 6.150687 5.426819 5.486736 1.099219 3.779472 4.656424 5.063723 7.474124 5.766706 6.330235 5.558799 1.818632 0.000000 3.105981 2.474197 3.424044 5.125426 3.432310 2.569288 3.219764 3.584369 3.011060 1.103698 5.999660 2.154708 4.000666 4.142669 4.426510 2.841660 3.206321 4.044861 0.000000 3.747476 2.480456 3.516241 5.189837 2.697599 2.706182 3.145866 4.216756 2.865703 1.104412 5.792178 2.163208 4.087383 5.048376 4.795924 3.686947 2.510109 3.870397 1.786887 0.000000 4.668108 7.299240 3.662178 2.056165 4.367798 9.145323 9.757661 4.748654 5.508070 7.324531 1.099788 8.810208 10.613348 4.747974 4.782498 5.752567 5.112409 5.651681 6.985593 6.850282 0.000000 4.261371 6.244229 3.015900 2.136196 3.062781 8.053053 8.569406 4.534716 4.514007 6.221327 1.104303 7.665392 9.492705 4.918339 4.588968 5.351023 3.840200 4.735659 6.110064 5.576629 1.808355 0.000000 3.275203 5.762185 3.035509 2.133550 3.703626 8.192386 8.450246 4.555500 3.914731 6.117074 1.106225 7.631541 9.672631 4.603287 4.959355 5.360599 3.683468 3.907782 5.887012 5.769110 1.807246 1.813610 0.000000 7.331044 5.364915 7.529307 9.251153 7.142296 2.133212 2.723196 7.212734 6.844751 4.124910 10.179162 2.732175 1.102816 7.799221 7.758784 6.164595 6.985723 7.707596 4.293719 4.694740 11.167517 10.130507 10.134996 0.000000 7.611431 5.432114 7.486418 9.201259 6.731813 2.133195 2.729152 7.416852 6.807173 4.103176 9.997770 2.726379 1.102852 8.198899 7.818693 6.457392 6.694801 7.669923 4.596685 4.286980 11.015296 9.755171 10.034158 1.797981 0.000000 7.587009 6.076483 7.218949 8.882203 6.712684 2.059503 3.805513 6.707440 7.223090 4.431867 9.897088 3.316559 1.098697 7.428921 7.012169 5.667685 7.119441 8.209333 4.500489 4.637504 10.830641 9.766536 10.050781 1.817351 1.816526 0.000000 C6H13O4PS2 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 0 231.1655609999999 AuxInfo=1/0/N:13,10,9,12,7,6,1,2;11,8,5,4,3/CRV:4.3,5.1,7.1;3.1/rA:26S1SPOO1OO1CCCCC3CHHHHHHHHHHHHH/rB:;;s3;s3;;;s3;s1s2;s2;s4;s6s7s10;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8929935 0.2542862 0.2177611 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= 6786 NPrTT= 32187 LenC2= 5832 LenP2D= 17452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.03D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1673.31378897564 -1672.63584395255 0.677945023092 -1673.35855294203 -0.722708989488 -1673.55575399337 -0.197201051332 -1673.76975934065 -0.214005347285 -1673.77564032472 -0.005880984066 -1673.79512341687 -0.019483092150 -1673.79745124028 -0.002327823410 -1673.79763830105 -0.000187060768 -1673.79764706929 -0.000008768248 -1673.79771869145 -0.000071622156 -1673.79768631343 0.000032378020 -1673.79771903943 -0.000032726003 -1673.79772115303 -0.000002113597 -1673.79772123421 -0.000000081178 -1673.79772123847 -0.000000004259 -1673.79772123926 -0.000000000793 -1673.79772123936 -0.000000000103 -1673.79772123937 -0.000000000003 -1673.79772123935 0.000000000012 -1673.79772124 20 1.668136191867e+03 -6.304339411831e+03 1.790332403189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662833. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.17D-15 1.23D-09 XBig12= 2.52D+02 8.08D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.17D-15 1.23D-09 XBig12= 8.99D+01 2.84D+00. 78 vectors produced by pass 2 Test12= 9.17D-15 1.23D-09 XBig12= 8.31D-01 1.19D-01. 78 vectors produced by pass 3 Test12= 9.17D-15 1.23D-09 XBig12= 3.35D-04 2.87D-03. 56 vectors produced by pass 4 Test12= 9.17D-15 1.23D-09 XBig12= 7.42D-08 3.45D-05. 7 vectors produced by pass 5 Test12= 9.17D-15 1.23D-09 XBig12= 3.61D-12 2.56D-07. 2 vectors produced by pass 6 Test12= 9.17D-15 1.23D-09 XBig12= 7.78D-16 4.87D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 377 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.621 6.012 147.373 -0.512 -0.010 101.505 274.522 36.665 292.096 -18.984 26.263 220.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1018.500S 2017-05-18T01:05:53.000+02:00 -88.10241 -88.09170 -76.48537 -18.81428 -18.80399 -18.76934 -18.75885 -10.03961 -9.95858 -9.95802 -9.95534 -9.94191 -9.93532 -7.70248 -7.69223 -6.45809 -5.72528 -5.72150 -5.71579 -5.71217 -5.71114 -5.70066 -4.67530 -4.67419 -4.67246 -1.01562 -0.95810 -0.93890 -0.88971 -0.75693 -0.71613 -0.70367 -0.66571 -0.64230 -0.62436 -0.55951 -0.52398 -0.50472 -0.46069 -0.44630 -0.44126 -0.43193 -0.42046 -0.41922 -0.41049 -0.40650 -0.40020 -0.38991 -0.38434 -0.36814 -0.36287 -0.35362 -0.33816 -0.31816 -0.31233 -0.30968 -0.29339 -0.26452 -0.25937 -0.25300 -0.24598 -0.23649 -0.22492 -0.19873 -0.09013 -0.05290 -0.03607 -0.01859 -0.00013 0.01753 0.02523 0.04391 0.05457 0.06699 0.08637 0.09303 0.11421 0.11778 0.12609 0.14325 0.14679 0.15294 0.16231 0.16450 0.16599 0.17565 0.18579 0.18954 0.20969 0.21339 0.22350 0.23172 0.23467 0.23932 0.24347 0.25448 0.27210 0.27761 0.28748 0.30507 0.32069 0.32239 0.33358 0.33963 0.36711 0.37623 0.42245 0.45013 0.46970 0.49061 0.50702 0.51977 0.53671 0.54355 0.57663 0.58184 0.60854 0.63491 0.64181 0.66294 0.67099 0.69004 0.71181 0.72399 0.74321 0.77634 0.78403 0.79829 0.81275 0.81886 0.83582 0.84106 0.85193 0.89941 0.90615 0.92248 0.97195 0.98545 1.01884 1.03187 1.03696 1.04112 1.05375 1.07211 1.08489 1.10197 1.11459 1.13495 1.17858 1.20935 1.30604 1.42440 1.57275 1.62786 1.68386 4.64414 4.70748 4.73217 5.11352 5.12919 5.13891 5.14723 5.17896 5.23910 6.21671 7.28492 7.40685 22.37403 22.48131 22.49459 22.52479 22.54010 22.61811 41.42203 41.46995 41.48872 41.52188 166.57799 191.50576 191.64320 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 S S P O O O O C C C C C C H H H H H H H H H H H H H -0.009919 0.278214 0.958091 -0.493932 -0.624949 -0.267357 -0.222632 -0.874116 -0.889126 -0.727909 -0.475283 0.308457 -0.499873 0.277890 0.290518 0.270243 0.348165 0.311007 0.276025 0.319355 0.245761 0.244226 0.232497 0.244722 0.245533 0.234390 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S P O O O O C C C C C C -0.009919 0.278214 0.958091 -0.493932 -0.624949 -0.267357 -0.222632 -0.035464 -0.229954 -0.132528 0.247201 0.308457 0.224772 0.00000 -8.89695699e-01 -1.17280436e+00 3.09700558e-01 1.75620701e+02 6.01151125e+00 1.47373226e+02 -5.11654260e-01 -9.69508096e-03 1.01504502e+02 -7.8498 -6.3064 0.0006 0.0022 0.0023 5.8793 13.0465 19.7461 25.6988 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 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 9.4815 19.5964 25.6703 52.3074 64.2907 73.2585 81.7963 98.0996 100.8393 139.4144 142.7703 154.7061 167.9375 179.2536 219.0704 233.4543 244.4792 270.0837 301.1161 315.6983 362.8205 391.4212 402.6739 548.9580 580.2282 613.1631 648.9414 663.7334 717.1259 733.7017 818.5715 856.0102 900.2291 931.1019 951.7112 968.1079 983.7591 1023.2907 1113.2204 1115.0522 1121.0103 1132.2318 1147.8111 1149.8177 1179.9207 1267.5798 1289.9747 1344.3168 1396.2618 1423.0723 1423.5309 1424.8250 1429.7932 1434.0392 1453.5521 1458.3980 1464.0773 1471.3984 1655.6457 2979.8586 3006.3144 3011.0045 3014.4963 3024.8464 3080.2172 3080.8390 3109.2975 3129.9164 3131.8627 3147.1008 3151.8474 3154.1507 5.0950 5.7257 5.2988 6.1901 2.8733 1.1181 3.6822 1.1334 4.9596 3.9962 1.1511 3.4187 3.1761 3.5835 3.9769 6.6506 4.1834 5.3616 12.8627 4.3963 6.0473 5.5209 8.9731 2.9063 8.3873 7.3198 5.2661 7.5663 6.7397 4.9840 2.6949 2.4221 1.7294 1.8615 1.4644 5.6813 5.5418 3.6451 1.2732 1.2536 2.1588 1.3148 1.3468 1.3858 1.0812 1.1910 1.4510 1.1597 1.0679 1.1705 1.1196 1.0864 1.0515 1.0495 1.0497 1.0489 1.0506 1.0520 9.5028 1.0310 1.0298 1.0608 1.0573 1.0313 1.1045 1.1042 1.1048 1.1025 1.1045 1.1023 1.1049 1.1026 0.0003 0.0013 0.0021 0.0100 0.0070 0.0035 0.0145 0.0064 0.0297 0.0458 0.0138 0.0482 0.0528 0.0678 0.1125 0.2136 0.1473 0.2304 0.6871 0.2582 0.4690 0.4984 0.8572 0.5160 1.6637 1.6214 1.3066 1.9639 2.0421 1.5808 1.0639 1.0457 0.8257 0.9509 0.7815 3.1372 3.1600 2.2488 0.9296 0.9183 1.5984 0.9930 1.0454 1.0795 0.8868 1.1275 1.4226 1.2348 1.2266 1.3966 1.3368 1.2995 1.2665 1.2716 1.3066 1.3144 1.3269 1.3419 15.3474 5.3938 5.4838 5.6664 5.6607 5.5596 6.1742 6.1749 6.2929 6.3638 6.3828 6.4321 6.4670 6.4628 0.5536 1.0075 0.3000 1.2051 3.0687 0.3658 2.3975 0.5876 0.6156 14.8112 1.6183 6.3699 6.9149 7.4432 0.5586 4.8149 7.5570 14.4771 5.2186 3.0594 5.4435 54.4111 72.3633 2.5599 55.3285 108.9810 3.4171 42.9057 32.8824 12.1361 2.7531 12.9463 12.2820 17.2262 131.7494 31.8748 110.4496 84.6345 4.5353 0.1656 243.5743 1.5702 65.6144 10.6309 18.2331 14.5742 68.1316 20.8506 11.5480 14.7575 3.5493 35.1340 13.6663 31.8546 14.3407 16.8848 12.3961 19.2513 150.1075 43.9084 38.3349 8.0110 13.2205 0.4976 4.6449 25.4974 24.7412 14.3067 2.4521 0.7805 14.2349 0.8583 16 16 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.08 0.06 0.02 -0.02 0.00 0.10 0.05 0.00 0.05 0.05 -0.02 -0.11 0.19 -0.05 0.11 -0.05 -0.02 -0.03 -0.05 -0.03 -0.17 -0.03 0.06 0.14 -0.01 0.04 0.05 -0.04 -0.01 0.13 0.12 -0.06 -0.22 -0.05 -0.02 -0.04 -0.06 -0.03 -0.19 -0.12 0.10 0.09 0.02 0.03 0.15 -0.05 0.08 0.24 0.01 0.05 0.04 0.01 0.05 0.05 0.06 0.03 0.21 -0.17 -0.04 0.20 0.10 -0.02 -0.25 0.16 -0.15 -0.20 0.13 -0.04 -0.29 0.05 -0.01 -0.27 -0.17 -0.07 -0.26 -0.06 -0.03 -0.15 0.00 0.01 -0.04 0.00 -0.02 -0.03 -0.05 -0.02 0.04 -0.05 0.06 0.00 -0.01 -0.12 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