Gaussian 09 GINC-KIMIK2028 CBGUSER 000254020 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.18629999999985 0 1 AuxInfo=1/0/N:15,11,10,14,12,13,17,16,9,8,7,5,6,2,3,4,1/E:(5,6)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,10.2,14.1,15.1,16.1/rA:31SO1O1O1NNNN2CCCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s2s5s9;s3s6s9;s1s10;s11;s4s5s6;s1s7s8;s10;s10;s11;s11;s14;s14;s15;s15;s15;s5;s6;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15637.inp" -scrdir="/scratch/" chk=000254020.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254020 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 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 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 R30 R31 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 14 14 15 15 15 14 17 12 13 16 12 16 27 13 16 28 17 29 30 17 31 10 11 12 13 14 18 19 15 20 21 22 23 24 25 26 1.8227 1.7917 1.2095 1.2091 1.21 1.421 1.4213 1.0344 1.4251 1.4191 1.0348 1.4077 1.0104 1.0109 1.2851 1.0147 1.5488 1.5554 1.5359 1.5312 1.5201 1.1141 1.1152 1.5213 1.1138 1.1099 1.1093 1.1101 1.0964 1.1022 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 14 12 12 16 13 13 16 17 17 29 17 10 10 10 11 11 12 9 9 9 14 14 18 9 9 9 15 15 20 2 2 5 3 3 6 1 1 1 10 10 22 11 11 11 24 24 25 4 4 5 1 1 7 1 5 5 5 6 6 6 7 7 7 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 16 27 27 16 28 28 29 30 30 31 11 12 13 12 13 13 14 18 19 18 19 19 15 20 21 20 21 21 5 9 9 6 9 9 10 22 23 22 23 23 24 25 26 25 26 26 5 6 6 7 8 8 102.9275 126.145 117.4938 116.3595 126.4516 117.2552 116.275 117.8162 119.2597 112.9043 121.4795 111.7677 107.4822 107.8654 105.4598 108.3644 115.9664 112.3974 108.3494 108.3822 110.8398 110.5792 106.0497 114.4687 108.3405 108.8427 109.3186 109.6548 105.8562 117.8843 123.9652 118.144 117.1903 124.9816 117.828 106.0032 109.258 109.2988 113.074 112.9497 106.2149 112.2825 112.2692 110.8534 106.9965 107.1146 107.0153 122.1376 122.4333 115.428 111.2624 118.1775 130.4372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 17 17 17 14 14 16 16 27 27 12 12 27 27 16 16 28 28 13 13 28 28 29 29 30 30 31 31 11 11 11 12 12 12 13 13 13 10 10 10 12 12 12 13 13 13 10 10 11 11 13 13 10 10 11 11 12 12 9 9 9 18 18 18 19 19 19 9 9 9 20 20 20 21 21 21 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 17 17 12 12 12 12 16 16 16 16 13 13 13 13 16 16 16 16 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 22 23 7 8 2 9 2 9 4 6 4 6 3 9 3 9 4 5 4 5 1 8 1 8 1 7 14 18 19 14 18 19 14 18 19 15 20 21 15 20 21 15 20 21 2 5 2 5 2 5 3 6 3 6 3 6 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 -177.5594 60.2939 -55.5387 175.5562 -0.8333 179.3422 0.2307 -1.1502 179.7383 -179.3774 0.2444 1.1101 -179.2681 178.1563 -1.9906 -0.2283 179.6247 -179.681 0.6984 -1.2825 179.0969 158.8436 -25.3389 15.7152 -168.4673 179.0326 3.4549 175.9866 53.1609 -61.4947 60.7285 -62.0972 -176.7528 -64.9913 172.183 57.5274 54.4478 -67.8128 177.5246 170.9388 48.6782 -65.9844 -64.2783 173.4611 58.7985 58.7399 -122.207 -60.6339 118.4192 179.4797 -1.4672 -57.3712 122.7883 63.7962 -116.0442 -177.9048 2.2548 179.3017 -61.0196 59.644 -59.2849 60.3938 -178.9426 58.032 177.7107 -61.6257 -70.2409 50.3673 169.9955 51.4858 172.094 -68.2778 167.1213 -72.2704 47.3577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45548 LenC2= 8085 LenP2D= 26243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.49D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00151 0.00312 0.00410 0.00450 0.00474 0.00588 0.00797 0.01123 0.01374 0.01404 0.01415 0.01477 0.02573 0.02692 0.03028 0.03251 0.03572 0.04007 0.04169 0.04748 0.04809 0.04879 0.04993 0.05207 0.05454 0.05766 0.06549 0.07933 0.08285 0.08913 0.11274 0.12194 0.12497 0.13946 0.14524 0.14823 0.15908 0.15918 0.15962 0.16000 0.16013 0.16074 0.16191 0.17077 0.19976 0.21489 0.22436 0.23117 0.24195 0.24533 0.24858 0.24946 0.25004 0.25594 0.25992 0.26581 0.27253 0.28500 0.28941 0.29832 0.30583 0.31715 0.32168 0.32229 0.32296 0.32522 0.32683 0.33110 0.33882 0.34145 0.34305 0.35383 0.39488 0.39918 0.41488 0.42091 0.42332 0.42594 0.43979 0.45342 0.45944 0.46524 0.70866 0.89535 0.99493 1.00328 RFO step: Lambda=-8.40185055D-08. 1 2 3 0.00182428 0.00000132 0.00000000 0.00000169 0.00000150 0.00000150 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 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.56288 3.52596 2.37857 2.37617 2.37283 2.65847 2.65899 1.93792 2.66727 2.65335 1.93783 2.62720 1.92379 1.92520 2.45644 1.95552 2.95384 3.00571 2.91047 2.90529 2.90811 2.08757 2.08358 2.91145 2.09065 2.09543 2.08194 2.09379 2.08522 2.08372 2.08898 1.72499 2.22505 2.04061 2.01724 2.22770 2.03520 2.01821 2.10131 2.11149 2.07039 2.04031 1.92383 1.91162 1.91554 1.82591 1.88425 2.00020 1.97176 1.88412 1.88105 1.92204 1.90561 1.89757 2.01998 1.84638 1.89129 1.92020 1.91247 1.86681 2.09314 2.13749 2.05157 2.08609 2.15018 2.04576 1.94620 1.84474 1.80144 1.96268 1.96291 1.93588 1.94988 1.95539 1.90357 1.88393 1.87745 1.89115 2.14233 2.14756 1.99326 1.92820 2.08636 2.26839 -1.76907 2.37625 0.34212 2.90577 -0.25680 -3.09440 0.09365 0.02048 -3.07465 -3.13971 0.01121 0.02829 -3.10398 3.04990 -0.14165 -0.01920 3.07243 -3.11737 0.01487 -0.04766 3.08458 3.00338 -0.11440 -0.14039 3.02502 3.09851 -0.06872 2.96467 0.83507 -1.21171 0.96480 -1.16481 3.07160 -1.24539 2.90819 0.86141 0.94428 -1.18659 3.09975 2.99785 0.86698 -1.12986 -1.14787 3.00444 1.00760 0.82187 -2.36745 -1.24004 1.85382 2.98318 -0.20614 -0.80761 2.38593 1.28975 -1.79989 -2.96683 0.22671 3.08697 -1.12761 1.07293 -1.08805 0.98056 -3.10209 0.99421 3.06281 -1.01983 -1.13057 0.98584 3.07947 0.96051 3.07693 -1.11263 3.00827 -1.15850 0.93513 0.00005 0.00005 -0.00003 -0.00004 -0.00008 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00005 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00006 0.00000 0.00001 -0.00001 0.00007 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00016 0.00002 0.00004 0.00001 -0.00007 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00004 0.00000 0.00002 -0.00006 -0.00002 -0.00005 -0.00011 -0.00009 -0.00002 -0.00010 0.00001 0.00000 0.00001 -0.00002 0.00005 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00010 -0.00011 0.00022 -0.00001 0.00004 0.00011 -0.00005 -0.00011 0.00002 -0.00016 -0.00001 -0.00005 0.00010 0.00005 0.00007 0.00003 0.00000 -0.00003 0.00006 -0.00004 -0.00003 0.00002 -0.00004 0.00001 0.00006 -0.00001 -0.00007 -0.00004 -0.00034 0.00001 0.00034 -0.00015 0.00013 -0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00003 0.00000 -0.00001 0.00001 0.00009 -0.00005 -0.00003 0.00066 0.00048 0.00047 0.00095 0.00101 -0.00012 0.00010 -0.00004 0.00018 -0.00001 0.00007 -0.00009 -0.00001 0.00029 -0.00009 0.00016 -0.00021 0.00001 -0.00007 0.00013 0.00005 -0.00049 -0.00054 0.00081 0.00076 0.00018 0.00025 -0.00016 -0.00017 -0.00022 -0.00011 -0.00013 -0.00018 -0.00024 -0.00026 -0.00030 -0.00007 -0.00017 -0.00012 -0.00006 -0.00016 -0.00011 -0.00013 -0.00022 -0.00018 -0.00022 -0.00045 -0.00020 -0.00042 -0.00004 -0.00026 0.00001 0.00040 -0.00001 0.00038 -0.00014 0.00025 0.00028 0.00005 0.00039 0.00023 0.00000 0.00033 0.00041 0.00018 0.00051 -0.00027 -0.00034 -0.00032 -0.00020 -0.00027 -0.00025 -0.00022 -0.00029 -0.00027 0.00018 0.00006 -0.00006 -0.00009 -0.00010 0.00009 0.00004 -0.00001 0.00004 0.00003 0.00000 -0.00008 0.00001 -0.00005 -0.00008 -0.00008 -0.00007 0.00009 0.00001 0.00002 -0.00005 -0.00003 0.00004 -0.00002 0.00004 -0.00003 0.00003 -0.00012 0.00002 0.00004 -0.00001 0.00023 0.00001 0.00002 -0.00003 0.00000 0.00007 -0.00006 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0.00003 0.00001 -0.00001 0.00031 0.00023 -0.00004 -0.00005 -0.00009 0.00002 0.00004 0.00000 0.00002 0.00005 0.00000 -0.00004 0.00000 -0.00002 -0.00014 -0.00011 -0.00012 -0.00002 -0.00007 0.00001 -0.00016 -0.00002 0.00004 0.00000 0.00003 0.00001 0.00002 -0.00016 0.00000 0.00002 -0.00002 0.00024 -0.00003 0.00004 -0.00001 0.00000 0.00006 -0.00005 -0.00001 0.00016 -0.00015 0.00033 -0.00003 0.00012 0.00019 -0.00004 -0.00028 0.00002 -0.00009 -0.00006 -0.00007 0.00022 -0.00003 0.00003 -0.00013 0.00010 0.00008 -0.00005 0.00004 -0.00003 0.00000 0.00003 -0.00005 0.00001 0.00006 -0.00008 -0.00022 -0.00030 0.00005 0.00031 -0.00009 0.00020 -0.00001 0.00003 0.00003 -0.00008 0.00005 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00005 -0.00008 0.00193 0.00187 0.00175 0.00035 -0.00040 0.00012 0.00048 -0.00001 0.00035 -0.00018 0.00009 -0.00006 0.00021 0.00010 -0.00011 -0.00005 -0.00026 -0.00001 -0.00028 0.00014 -0.00013 -0.00159 -0.00074 0.00070 0.00155 0.00064 -0.00028 -0.00008 -0.00026 -0.00023 -0.00008 -0.00026 -0.00023 -0.00032 -0.00049 -0.00046 -0.00029 -0.00022 -0.00027 -0.00019 -0.00012 -0.00017 -0.00034 -0.00027 -0.00031 -0.00082 -0.00119 -0.00082 -0.00120 -0.00046 -0.00084 0.00076 0.00099 0.00067 0.00090 0.00044 0.00067 0.00073 0.00041 0.00087 0.00075 0.00043 0.00088 0.00090 0.00058 0.00104 -0.00016 -0.00024 -0.00024 -0.00016 -0.00024 -0.00024 -0.00020 -0.00028 -0.00028 3.56319 3.52619 2.37853 2.37612 2.37274 2.65849 2.65904 1.93791 2.66728 2.65340 1.93784 2.62716 1.92379 1.92518 2.45630 1.95541 2.95372 3.00569 2.91039 2.90530 2.90796 2.08755 2.08362 2.91145 2.09068 2.09545 2.08196 2.09363 2.08521 2.08374 2.08896 1.72522 2.22502 2.04066 2.01723 2.22770 2.03526 2.01817 2.10130 2.11164 2.07024 2.04064 1.92380 1.91174 1.91573 1.82586 1.88397 2.00022 1.97166 1.88406 1.88098 1.92225 1.90558 1.89761 2.01985 1.84648 1.89137 1.92015 1.91251 1.86677 2.09314 2.13752 2.05153 2.08610 2.15024 2.04568 1.94598 1.84445 1.80150 1.96299 1.96282 1.93609 1.94988 1.95542 1.90360 1.88385 1.87751 1.89112 2.14234 2.14754 1.99326 1.92822 2.08641 2.26831 -1.76713 2.37812 0.34386 2.90613 -0.25720 -3.09429 0.09414 0.02047 -3.07430 -3.13989 0.01129 0.02824 -3.10376 3.05000 -0.14176 -0.01925 3.07217 -3.11738 0.01459 -0.04752 3.08445 3.00179 -0.11514 -0.13969 3.02657 3.09915 -0.06900 2.96459 0.83481 -1.21194 0.96471 -1.16506 3.07137 -1.24571 2.90770 0.86095 0.94399 -1.18681 3.09948 2.99766 0.86686 -1.13003 -1.14821 3.00418 1.00729 0.82105 -2.36865 -1.24086 1.85263 2.98272 -0.20698 -0.80685 2.38692 1.29042 -1.79899 -2.96639 0.22738 3.08770 -1.12720 1.07380 -1.08730 0.98099 -3.10120 0.99511 3.06340 -1.01879 -1.13073 0.98560 3.07922 0.96036 3.07669 -1.11287 3.00807 -1.15878 0.93485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000016 0.007880 0.001824 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.598237e-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 R30 R31 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 14 14 15 15 15 14 17 12 13 16 12 16 27 13 16 28 17 29 30 17 31 10 11 12 13 14 18 19 15 20 21 22 23 24 25 26 1.8854 1.8659 1.2587 1.2574 1.2556 1.4068 1.4071 1.0255 1.4115 1.4041 1.0255 1.3903 1.018 1.0188 1.2999 1.0348 1.5631 1.5906 1.5402 1.5374 1.5389 1.1047 1.1026 1.5407 1.1063 1.1089 1.1017 1.108 1.1034 1.1027 1.1054 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 14 12 12 16 13 13 16 17 17 29 17 10 10 10 11 11 12 9 9 9 14 14 18 9 9 9 15 15 20 2 2 5 3 3 6 1 1 1 10 10 22 11 11 11 24 24 25 4 4 5 1 1 7 1 5 5 5 6 6 6 7 7 7 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 16 27 27 16 28 28 29 30 30 31 11 12 13 12 13 13 14 18 19 18 19 19 15 20 21 20 21 21 5 9 9 6 9 9 10 22 23 22 23 23 24 25 26 25 26 26 5 6 6 7 8 8 98.8345 127.4858 116.9186 115.5795 127.638 116.6087 115.6352 120.3963 120.9793 118.6244 116.9009 110.2272 109.5277 109.7525 104.6167 107.9595 114.6031 112.9733 107.9521 107.7762 110.1245 109.1834 108.723 115.7366 105.7896 108.3629 110.0191 109.5765 106.9601 119.9278 122.4693 117.5466 119.5242 123.196 117.2136 111.5093 105.6961 103.2151 112.4532 112.4665 110.9179 111.7202 112.0358 109.0664 107.9412 107.57 108.355 122.7464 123.0459 114.2054 110.4779 119.5394 129.9693 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 17 17 17 14 14 16 16 27 27 12 12 27 27 16 16 28 28 13 13 28 28 29 29 30 30 31 31 11 11 11 12 12 12 13 13 13 10 10 10 12 12 12 13 13 13 10 10 11 11 13 13 10 10 11 11 12 12 9 9 9 18 18 18 19 19 19 9 9 9 20 20 20 21 21 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 17 17 12 12 12 12 16 16 16 16 13 13 13 13 16 16 16 16 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 22 23 7 8 2 9 2 9 4 6 4 6 3 9 3 9 4 5 4 5 1 8 1 8 1 7 14 18 19 14 18 19 14 18 19 15 20 21 15 20 21 15 20 21 2 5 2 5 2 5 3 6 3 6 3 6 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 -101.36 136.1491 19.6018 166.4885 -14.7134 -177.2963 5.3658 1.1732 -176.1646 -179.892 0.6422 1.6209 -177.8449 174.7466 -8.1159 -1.1003 176.0371 -178.612 0.852 -2.7306 176.7334 172.0809 -6.5548 -8.0435 173.3208 177.5317 -3.9374 169.8631 47.8458 -69.426 55.2789 -66.7384 175.9898 -71.3557 166.627 49.3552 54.103 -67.9868 177.6027 171.764 49.6742 -64.7363 -65.7682 172.142 57.7314 47.0896 -135.6451 -71.049 106.2163 170.9236 -11.8111 -46.2728 136.7039 73.8972 -103.1261 -169.9869 12.9898 176.8703 -64.6074 61.4743 -62.3405 56.1819 -177.7364 56.964 175.4863 -58.432 -64.7771 56.4847 176.4406 55.0333 176.2951 -63.749 172.3612 -66.377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.18629999999985 AuxInfo=1/0/N:15,11,10,14,12,13,17,16,9,8,7,5,6,2,3,4,1/E:(5,6)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,10.2,14.1,15.1,16.1/rA:31SO1O1O1NNNN2CCCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s2s5s9;s3s6s9;s1s10;s11;s4s5s6;s1s7s8;s10;s10;s11;s11;s14;s14;s15;s15;s15;s5;s6;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.839548 0.000000 4.864132 4.818099 0.000000 6.785664 4.561117 4.557201 0.000000 5.406182 2.256062 4.082826 2.305232 0.000000 5.433936 4.077411 2.251177 2.306481 2.401280 0.000000 2.649745 7.120408 7.040741 8.430240 7.438389 7.424101 0.000000 2.652551 5.745449 5.769664 6.164790 5.486797 5.526662 2.445364 0.000000 4.118719 2.428556 2.435001 4.200910 2.537153 2.532345 6.623307 5.307287 0.000000 2.675927 2.969287 2.977735 5.267309 3.586342 3.593180 5.281188 4.384092 1.548787 0.000000 5.234253 2.945544 3.039263 5.194033 3.531828 3.552264 7.851138 6.774757 1.555418 2.569980 0.000000 4.614102 1.209544 3.743555 3.625748 1.420972 2.871934 6.932345 5.353627 1.535923 2.487375 2.460086 0.000000 4.633675 3.737589 1.209122 3.632421 2.879439 1.425141 6.898164 5.381271 1.531157 2.489621 2.502888 2.600556 0.000000 1.822683 3.479139 3.547971 5.021268 3.640942 3.689783 4.107061 2.879231 2.550211 1.520104 3.927873 2.968660 3.019178 0.000000 5.466864 4.347737 2.991818 6.330472 4.906570 4.353857 8.061612 7.319084 2.587217 3.047455 1.521261 3.858843 3.065978 4.496055 0.000000 5.828925 3.590966 3.587558 1.210020 1.421334 1.419099 7.713074 5.608318 2.990942 4.098983 4.038640 2.534144 2.539308 4.019594 5.183344 0.000000 1.791693 5.890141 5.894672 7.033572 6.049903 6.075972 1.407721 1.285071 5.376152 4.155307 6.700990 5.616213 5.629470 2.827281 7.062147 6.310806 0.000000 2.853326 2.723364 3.981890 5.991014 4.024721 4.518049 5.460409 4.853617 2.173986 1.114050 2.739574 2.718144 3.450869 2.180998 3.257763 4.824502 4.460866 0.000000 2.837785 3.994149 2.690801 5.956519 4.500991 3.991121 5.385150 4.813245 2.175259 1.115193 2.807917 3.455481 2.684313 2.178557 2.686458 4.793776 4.419788 1.780935 0.000000 5.370807 2.557423 4.087393 5.784747 3.823998 4.420755 7.995729 7.054588 2.179515 2.861785 1.113846 2.569652 3.462133 4.227232 2.162407 4.647822 6.897749 2.581464 3.262297 0.000000 6.191963 3.293767 3.307346 4.842585 3.443496 3.424101 8.763277 7.479374 2.183177 3.518858 1.109878 2.725214 2.715827 4.726505 2.163762 3.806767 7.547914 3.769326 3.796500 1.774266 0.000000 2.426227 2.992148 4.267443 4.649051 3.149206 3.829322 4.347616 2.778453 2.855342 2.205251 4.273430 2.658138 3.481625 1.109335 5.135988 3.750892 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5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74101 1.22740 0.97694 1.00844 1.07839 0.81869 1.79003 1.79762 1.80993 0.21173 0.21069 0.20915 0.59892 0.69430 0.84657 0.32173 0.55016 0.90396 1.13244 0.85920 0.97266 0.83843 1.04426 1.28513 1.08284 0.35404 0.42141 0.18574 1.13243 0.85920 0.97190 0.84101 1.05133 1.20685 1.15599 0.36105 0.34651 0.25571 1.13245 0.85923 0.97485 0.82653 1.04209 1.07653 1.29348 0.34127 0.22950 0.41144 1.15922 0.83102 0.83197 0.73477 1.13277 1.00306 0.97277 0.42513 0.16366 0.14707 1.15923 0.83102 0.83199 0.73681 1.13337 0.98912 0.98480 0.42945 0.09720 0.21386 1.15917 0.83125 0.82976 0.72588 0.93792 0.99382 1.19699 0.16178 0.19738 0.53756 1.15961 0.83065 0.87087 0.72934 1.12112 0.91843 0.94340 0.34492 0.04015 0.34265 1.17429 0.81387 0.72631 0.55066 0.89045 0.88569 0.84388 0.02112 0.02580 -0.06348 1.17425 0.81415 0.71661 0.69478 0.82218 0.89657 0.95335 0.04528 0.12407 0.21572 1.17429 0.81417 0.72298 0.65206 0.89012 0.84665 0.92375 0.17253 0.05048 0.18292 1.17452 0.81383 0.79256 0.26302 0.74107 0.85321 0.89954 0.14443 0.10264 0.07710 1.17453 0.81385 0.79270 0.26962 0.74378 0.82279 0.92640 0.14243 0.04763 0.11151 1.17425 0.81411 0.71434 0.82998 0.79621 0.91206 0.96769 0.07003 0.11962 0.30959 1.17418 0.81434 0.72146 0.70269 0.92615 0.87711 0.93101 0.21842 0.15531 0.21427 1.17444 0.81443 0.79657 0.12300 0.79428 0.86728 0.85678 0.13187 0.08908 0.19374 1.17447 0.81446 0.78084 0.35246 0.84091 0.90453 0.79677 0.16858 0.07773 0.21686 0.50543 0.24044 0.50549 0.22517 0.50700 0.23979 0.51322 0.26966 0.50618 0.19477 0.50477 0.19774 0.51559 0.25739 0.50647 0.21902 0.51276 0.26624 0.47637 0.16202 0.47625 0.16260 0.49950 0.19230 0.49824 0.18692 0.50589 0.25609 -2.6287 0.5677 -0.7159 2.7829 -79.4262 -111.0291 -118.5004 11.0733 1.6103 -1.6243 23.5590 -8.0438 -15.5152 11.0733 1.6103 -1.6243 -132.5550 -1.3345 19.5907 -11.1266 -26.5603 -21.9079 37.8356 -31.4178 -21.2124 10.5073 -2844.1668 -1708.9261 -863.5254 203.6616 128.6145 83.5566 73.9733 80.9869 14.9875 -934.2653 -885.4578 -391.2960 -2.7430 -52.5463 -57.7252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.18629999999985 AuxInfo=1/0/N:15,11,10,14,12,13,17,16,9,8,7,5,6,2,3,4,1/E:(5,6)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,10.2,14.1,15.1,16.1/rA:31SO1O1O1NNNN2CCCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s2s5s9;s3s6s9;s1s10;s11;s4s5s6;s1s7s8;s10;s10;s11;s11;s14;s14;s15;s15;s15;s5;s6;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.831234 0.000000 4.931360 4.864129 0.000000 7.317232 4.645714 4.643162 0.000000 5.727343 2.308731 4.100006 2.338358 0.000000 5.787684 4.099086 2.307054 2.339004 2.360388 0.000000 2.688727 7.349707 5.809440 8.979522 7.844338 7.211575 0.000000 2.750039 6.139509 3.986784 6.750490 5.996577 5.063589 2.438096 0.000000 4.272738 2.457190 2.462026 4.242795 2.520957 2.518049 6.199888 4.711978 0.000000 2.837359 2.943861 2.952387 5.493114 3.703454 3.711887 4.850506 3.808182 1.563102 0.000000 5.413983 3.047110 3.145089 5.070312 3.422855 3.445893 7.258750 6.020537 1.590553 2.586952 0.000000 4.770533 1.258684 3.766977 3.657475 1.406804 2.843686 7.041907 5.509608 1.540153 2.534714 2.477558 0.000000 4.826459 3.764266 1.257414 3.662804 2.847819 1.411456 6.230959 4.335444 1.537415 2.535991 2.530123 2.589852 0.000000 1.885397 3.321768 3.600697 5.482996 3.868923 4.006304 4.106668 2.914349 2.586357 1.538907 3.970146 2.991037 3.160783 0.000000 5.684919 4.451772 3.141156 6.247165 4.844237 4.297453 7.082330 6.108852 2.651743 3.087120 1.540674 3.905657 3.141908 4.588822 0.000000 6.249988 3.637040 3.633170 1.255647 1.407079 1.404092 7.999738 5.880459 2.988017 4.259103 3.901132 2.523541 2.526688 4.382448 5.094307 0.000000 1.865859 6.159122 4.687209 7.596836 6.489642 5.885196 1.390255 1.299891 4.982120 3.738434 6.181605 5.762478 4.973805 2.848985 6.199359 6.624698 0.000000 3.045824 2.748719 3.932454 6.201493 4.157985 4.597708 5.275784 4.655109 2.174416 1.104695 2.691904 2.802722 3.468235 2.181379 3.192381 4.967212 4.328033 0.000000 2.981719 3.996175 2.572376 6.074210 4.540383 4.013153 4.412943 3.512664 2.170557 1.102584 2.868664 3.475637 2.658935 2.167723 2.797825 4.852429 3.439374 1.793877 0.000000 5.492116 2.626340 4.155631 5.635759 3.684794 4.296833 7.578912 6.568164 2.170585 2.833510 1.106325 2.549599 3.457338 4.177837 2.182805 4.487594 6.552298 2.503555 3.318701 0.000000 6.366214 3.419173 3.440437 4.578219 3.251680 3.234883 8.186141 6.737599 2.206959 3.534841 1.108855 2.722483 2.725818 4.776752 2.179008 3.553107 7.048516 3.731257 3.836327 1.780229 0.000000 2.427426 2.768721 4.381165 5.280188 3.508052 4.249767 4.885586 3.747041 2.907715 2.208414 4.292080 2.711049 3.676300 1.101717 5.189510 4.264137 3.666828 2.532101 3.102712 4.311290 5.001132 0.000000 2.395304 4.010538 3.179068 5.090070 3.928142 3.564259 3.969410 2.177256 2.886057 2.213380 4.389485 3.388132 2.886277 1.107988 4.942862 4.091136 2.587991 3.119856 2.533824 4.824309 5.056743 1.820182 0.000000 5.074647 4.623246 3.521934 6.966701 5.381675 4.947210 6.395097 5.775398 2.969837 2.814643 2.202173 4.257114 3.641298 4.309543 1.103449 5.755728 5.654830 2.731340 2.354572 2.515647 3.106505 4.990913 4.791469 0.000000 5.871675 5.089608 2.461968 6.088356 5.049628 3.964238 6.937721 5.787294 2.911460 3.403289 2.205512 4.316197 2.826693 4.760728 1.102656 4.998435 6.053425 3.811697 2.890662 3.112729 2.586557 5.488766 4.872957 1.784110 0.000000 6.696451 5.077216 4.104071 6.885035 5.528698 5.097384 8.092168 7.203849 3.585162 4.112203 2.169879 4.645359 4.088102 5.634688 1.105441 5.801390 7.264738 4.052181 3.865890 2.532220 2.460681 6.165861 6.031568 1.782145 1.790401 0.000000 6.335272 2.505347 5.122503 2.532610 1.025501 3.278172 8.572274 6.770972 3.444738 4.516694 4.225994 2.082551 3.872289 4.548101 5.713326 2.068226 7.221581 4.831169 5.436583 4.297201 3.992232 3.973846 4.670399 6.237731 6.000702 6.319900 0.000000 6.418436 5.121775 2.496772 2.536132 3.278703 1.025457 7.530071 5.265981 3.440294 4.523413 4.263757 3.867919 2.083344 4.740316 4.898472 2.066131 6.242025 5.477203 4.653974 5.197618 3.977829 5.070044 4.118375 5.579036 4.362254 5.661611 4.108071 0.000000 3.662074 8.227869 6.231568 9.482732 8.543117 7.702136 1.018025 2.745002 6.933321 5.673093 7.997172 7.830071 6.780824 4.936971 7.741307 8.564141 2.097956 6.183758 5.151137 8.403085 8.880441 5.738703 4.631781 7.091835 7.478121 8.747958 9.295529 7.899982 0.000000 2.717789 7.477459 6.401317 9.591163 8.254163 7.822199 1.018771 3.323329 6.520282 5.054043 7.468386 7.324729 6.761188 4.407769 7.258143 8.555629 2.104466 5.270220 4.653322 7.658594 8.464426 5.112562 4.511549 6.457211 7.241652 8.213583 8.946930 8.231360 1.751565 0.000000 3.702101 7.087328 4.348949 7.260967 6.764537 5.553891 2.665852 1.034817 5.494110 4.693144 6.738890 6.373765 4.899540 3.920081 6.691713 6.476791 1.994439 5.574994 4.256504 7.377040 7.401138 4.759899 3.112145 6.386799 6.228235 7.765490 7.565106 5.577429 2.575900 3.663089 0.000000 0.6039175 0.2439864 0.2346113 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45548 LenC2= 8107 LenP2D= 26286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.33D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 200 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1192.54007613395 -1192.11882412180 0.421252012150 -1192.86940996176 -0.750585839967 -1193.04268105979 -0.173271098028 -1193.05538779122 -0.012706731428 -1193.05869715953 -0.003309368312 -1193.05888852096 -0.000191361426 -1193.05894276160 -0.000054240640 -1193.05894864546 -0.000005883862 -1193.05917529543 -0.000226649966 -1193.05917450714 0.000000788287 -1193.05917572335 -0.000001216211 -1193.05917576201 -0.000000038664 -1193.05917579817 -0.000000036152 -1193.05917580050 -0.000000002338 -1193.05917580076 -0.000000000253 -1193.05917580075 0.000000000009 -1193.05917580078 -0.000000000030 -1193.05917580 18 1.189158626839e+03 -5.565446536611e+03 1.802618868251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03420557e+00 2.23351706e-01 -2.81649299e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010736458 0.027903595 -0.006905852 -0.016181286 0.017682845 -0.068668819 -0.013731137 0.048077478 0.054830331 0.024666461 -0.060936140 0.015543988 -0.000897825 0.006057136 0.013478219 -0.000919411 -0.000966662 -0.014522209 0.005490735 -0.005343834 -0.005543120 0.017808043 -0.008391581 -0.001655566 -0.000112984 -0.004713741 -0.001552921 0.000771485 0.018677992 -0.002918103 0.007625341 0.005374081 -0.009839586 0.017781472 -0.027729788 0.057439423 0.015296385 -0.054623304 -0.038664068 0.010417017 -0.018598501 0.003928703 0.000560796 0.008907353 0.009696698 -0.020913561 0.052433309 -0.014229644 -0.014966994 -0.001326440 0.006554125 0.001603424 -0.003982177 0.002991366 0.001096685 -0.006666441 -0.002290424 -0.000918693 -0.003602323 0.004144955 -0.000647871 -0.000595691 0.000575846 -0.001721898 0.004109891 0.001202896 -0.002422692 0.003208833 -0.002723220 -0.004420891 0.001972578 -0.002211428 0.000581089 -0.000298634 -0.000430754 0.003823176 0.002715818 -0.003233552 -0.000697223 0.005610213 0.005893273 -0.001645547 0.002054415 -0.007887051 -0.004833067 -0.010112956 0.004090563 0.000145891 0.011967087 -0.001076522 -0.011900461 -0.008864411 0.003982451 0.068668819 0.018564850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1193.08136454804 -1193.08143849106 -0.000073943019 -1193.08143828006 0.000000210999 -1193.08164975752 -0.000211477462 -1193.08164794226 0.000001815260 -1193.08165026743 -0.000002325165 -1193.08165023892 0.000000028508 -1193.08165027272 -0.000000033798 -1193.08165027322 -0.000000000502 -1193.08165027336 -0.000000000140 -1193.08165027333 0.000000000030 -1193.08165027333 -0.000000000001 -1193.08165027 12 1.188383253526e+03 -5.549945163651e+03 1.795477738700e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -88.086271 -18.776463 -18.774654 -18.773281 -14.074284 -14.072478 -14.029218 -13.975848 -10.072800 -10.042066 -10.040347 -10.001961 -9.961614 -9.925957 -9.921459 -9.912368 -9.892054 -7.687649 -5.710931 -5.705850 -5.696991 -1.014227 -0.986666 -0.984378 -0.899345 -0.877947 -0.862755 -0.791452 -0.775450 -0.721613 -0.679976 -0.651899 -0.630333 -0.613218 -0.583629 -0.570959 -0.532685 -0.524271 -0.514679 -0.494603 -0.477459 -0.467940 -0.452753 -0.420504 -0.418234 -0.409291 -0.405802 -0.396818 -0.388687 -0.375501 -0.373251 -0.355959 -0.345511 -0.344859 -0.337456 -0.331524 -0.318321 -0.317025 -0.301703 -0.280913 -0.270106 -0.266695 -0.265065 -0.248165 -0.225394 -0.219608 -0.218053 -0.198756 -0.097106 -0.063360 -0.012388 -0.007756 0.002564 0.013914 0.042278 0.060350 0.064326 0.081266 0.089843 0.100946 0.106902 0.113002 0.118107 0.122391 0.125647 0.133818 0.141675 0.145114 0.152871 0.160050 0.165556 0.177029 0.182808 0.187114 0.191823 0.206015 0.211470 0.224198 0.227527 0.233332 0.256345 0.266624 0.282482 0.291555 0.293879 0.295868 0.306356 0.313130 0.315283 0.330955 0.339126 0.350658 0.360132 0.375812 0.387401 0.395628 0.398193 0.414262 0.422560 0.433574 0.442325 0.445443 0.450629 0.458715 0.477333 0.482823 0.488968 0.496940 0.512445 0.517950 0.532853 0.540101 0.547995 0.557718 0.571623 0.582473 0.590425 0.617342 0.633406 0.656252 0.663659 0.696835 0.705574 0.716336 0.725105 0.756337 0.763071 0.787290 0.789072 0.806278 0.812444 0.825881 0.845534 0.852980 0.858240 0.877628 0.892461 0.897495 0.921786 0.931918 0.952198 0.961985 0.970738 0.992622 1.014761 1.045109 1.074928 1.092936 1.105861 1.140164 1.159098 1.165030 1.177383 1.185976 1.248218 1.268101 1.299943 1.311552 1.370278 1.414010 1.437245 1.483178 1.615762 1.714279 1.759887 5.141895 5.149528 5.234535 7.441700 22.312970 22.378854 22.406150 22.475668 22.568903 22.583934 22.641830 22.653936 22.664252 31.425295 31.429385 31.457148 31.514042 41.503055 41.539157 41.563488 191.690546 121.096077 29.117488 29.116731 29.116588 22.043064 22.043134 22.047038 22.047981 15.959112 15.955989 15.956335 15.960816 15.956839 15.957894 15.956146 15.956904 15.956842 18.392226 17.452190 17.460241 17.472474 2.290231 2.550125 2.586979 2.354624 1.905383 2.216242 2.037637 1.501729 1.706124 1.573045 1.909574 1.751283 1.878920 1.454188 1.424793 1.604729 1.673561 1.491580 1.434110 1.544393 1.613889 1.304505 1.183843 1.107914 1.931488 1.970718 1.658005 2.434224 1.823094 1.490901 1.522404 1.420677 1.335673 1.463583 1.319111 1.376149 1.305265 1.330267 1.744090 2.094566 2.270677 2.363199 2.295008 2.470562 1.772670 1.810929 1.866854 2.236191 2.228928 2.027110 2.150396 2.036898 2.172128 1.402595 1.512886 1.473076 1.403756 1.357674 1.413222 1.476519 1.708757 1.722360 1.404697 1.859143 1.126064 2.112472 1.273784 1.472740 1.208269 1.430084 1.452383 1.659548 1.493278 1.679081 1.260721 1.606054 1.432477 1.365910 1.639930 1.683269 1.597357 1.375836 1.506221 1.458359 2.527525 1.373558 1.531912 1.652635 1.376042 1.555215 1.536571 2.095059 1.855231 2.479032 2.061648 2.264230 2.187674 2.489200 2.891081 2.275788 2.108697 2.760239 3.109302 2.593442 2.646753 2.894416 2.121997 2.239908 2.092493 2.811197 2.165500 2.221571 2.183017 2.284135 2.272388 2.378765 2.317932 2.336307 2.497088 2.517762 2.427602 2.431630 2.511379 2.525831 2.644682 2.621033 2.859330 2.866640 2.892326 2.620338 2.683841 2.850881 2.717809 2.693869 2.752038 2.864300 2.727293 3.127844 2.965749 2.893453 3.019118 2.889166 2.909032 2.938128 2.852449 2.644688 2.730239 2.671529 2.737473 2.747419 2.703129 2.876312 3.004547 2.994682 2.899642 3.103391 3.246606 3.217071 3.614284 3.501945 3.452082 5.105447 5.198552 5.297404 13.857601 13.870721 13.885923 29.750972 57.399235 57.400692 57.405113 57.397817 57.409770 57.410631 57.388785 57.391613 57.378434 80.073295 80.073979 80.075944 80.068814 105.846478 105.841748 105.840125 495.236896 1.188383253526D+03 PT5888.900S 2018-02-14T18:50:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O N N N N C C C C C C C C C H H H H H H H H H H H H H H 0.204337 -0.176151 -0.181980 -0.187384 -0.401454 -0.406839 -0.571518 -0.301153 0.131421 -0.456951 -0.429960 0.138078 0.154763 -0.707889 -0.734929 0.158527 -0.127610 0.254123 0.269342 0.253208 0.217128 0.299053 0.297495 0.227020 0.274507 0.221000 0.361613 0.361149 0.308201 0.314836 0.238015 0.00000 -14.07248 -14.02922 -13.97585 -10.07280 -10.04207 -10.04035 -10.00196 -9.96161 -9.92596 -9.92146 -9.91237 -9.89205 -7.68765 -5.71093 -5.70585 -5.69699 -1.01423 -0.98667 -0.98438 -0.89935 -0.87795 -0.86276 -0.79145 -0.77545 -0.72161 -0.67998 -0.65190 -0.63033 -0.61322 -0.58363 -0.57096 -0.53269 -0.52427 -0.51468 -0.49460 -0.47746 -0.46794 -0.45275 -0.42050 -0.41823 -0.40929 -0.40580 -0.39682 -0.38869 -0.37550 -0.37325 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74105 1.22734 0.97788 1.00788 1.07809 0.85217 1.79142 1.80955 1.79438 0.21206 0.20947 0.21160 0.60870 0.83790 0.64623 0.41016 0.91559 0.51976 1.13253 0.85913 0.97571 0.86208 1.11743 1.20008 1.05507 0.39100 0.41258 0.20893 1.13254 0.85911 0.97632 0.86430 1.07088 1.15694 1.14330 0.34286 0.38335 0.28204 1.13254 0.85916 0.97835 0.84991 1.04352 1.03476 1.29542 0.32229 0.27667 0.42869 1.15918 0.83104 0.83295 0.71880 1.09328 1.04976 0.98160 0.34253 0.22999 0.13195 1.15918 0.83105 0.83255 0.72216 1.08229 1.04466 0.99735 0.29477 0.20862 0.20456 1.15909 0.83139 0.82037 0.70683 0.97761 1.13155 1.03735 0.21483 0.42997 0.29137 1.15969 0.83058 0.87407 0.75173 1.07149 0.96185 0.91992 0.36720 0.33131 0.06080 1.17434 0.81388 0.72527 0.56859 0.88835 0.87173 0.83680 0.03923 0.03145 -0.06054 1.17430 0.81416 0.72471 0.65332 0.81760 0.89071 0.95102 0.04792 0.11120 0.18538 1.17434 0.81414 0.72505 0.65715 0.88613 0.81978 0.93220 0.16471 0.05226 0.18592 1.17457 0.81389 0.79114 0.28271 0.76799 0.80740 0.89299 0.13804 0.11987 0.06446 1.17457 0.81392 0.79170 0.27999 0.76308 0.79070 0.91404 0.09537 0.09792 0.11179 1.17432 0.81411 0.71113 0.86364 0.76522 0.90660 0.97418 0.10491 0.17289 0.27482 1.17422 0.81435 0.72243 0.70531 0.91935 0.87855 0.91795 0.20107 0.16774 0.20518 1.17446 0.81445 0.79653 0.12951 0.81470 0.83781 0.85094 0.12144 0.09805 0.20876 1.17453 0.81450 0.77449 0.36875 0.82784 0.80480 0.87219 0.13252 0.19389 0.10165 0.50997 0.25508 0.50849 0.22616 0.51011 0.23695 0.51383 0.27174 0.51092 0.20218 0.49440 0.17410 0.51214 0.25589 0.50762 0.23387 0.50929 0.27328 0.48016 0.15324 0.48021 0.15331 0.49157 0.18757 0.48911 0.18112 0.49926 0.26548 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O N N N N C C C C C C C C C H H H H H H H H H H H H H H 0.148788 -0.214540 -0.211637 -0.221313 -0.371086 -0.377178 -0.600363 -0.328637 0.110900 -0.370312 -0.411671 0.146946 0.166902 -0.761826 -0.706161 0.153354 -0.065140 0.234953 0.265352 0.252940 0.214427 0.286900 0.331501 0.231975 0.258516 0.217429 0.366604 0.366481 0.320864 0.329770 0.235263 0.00000 -1.00897420e+00 8.65744999e-01 6.04899367e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5646 2.2005 1.5375 3.7126 -84.7881 -112.5323 -114.4245 3.4839 -9.4011 -0.4321 19.1269 -8.6174 -10.5096 3.4839 -9.4011 -0.4321 -136.7849 35.6108 84.7525 8.7410 51.8566 60.3968 11.1676 -23.4920 2.5931 20.3064 -3195.0895 -1387.2918 -1105.0087 106.2551 -321.1103 206.4071 54.4954 1.5264 0.9918 -1050.3404 -782.5344 -366.0596 9.2075 -36.3801 17.3163 0 -1193.0816503 3.638E-9 2.772E-5 14.2203902,-6.4067897,-7.8136005,2.5902241,-6.9895044,-0.3212873 C01 [X(C9H14N4O3S1)] -1.0089742 0.865745 0.6048994 @ -0.000021402 0.000018177 -0.000045657 0.000009868 -0.000001507 0.000030827 0.000023386 -0.000011923 -0.000027609 -0.000054321 0.000056571 -0.000014721 0.000000335 -0.000002436 -0.000018753 -0.000020109 0.000004533 0.000012900 0.000038434 0.000000364 -0.000013406 -0.000078567 0.000018009 0.000001935 -0.000014137 -0.000008932 -0.000011399 -0.000044949 -0.000003266 -0.000034776 0.000004335 -0.000015941 0.000011569 -0.000032767 0.000008679 -0.000022780 -0.000016114 0.000032097 0.000026863 0.000114877 -0.000062729 0.000057660 -0.000004505 -0.000000920 -0.000011965 0.000081998 -0.000054414 0.000021102 0.000012784 0.000012673 0.000071054 0.000013010 0.000006201 0.000011461 0.000004510 0.000006404 0.000019181 0.000002920 0.000007576 -0.000007799 -0.000001714 0.000000897 -0.000002531 -0.000017352 -0.000008306 -0.000016151 0.000001531 0.000040590 -0.000038768 -0.000001737 -0.000002860 0.000004084 -0.000005227 0.000000655 0.000005739 -0.000003781 -0.000004362 0.000004080 0.000001167 -0.000000903 0.000002741 0.000004600 -0.000004096 -0.000000264 -0.000009200 -0.000007398 -0.000007792 -0.000010319 -0.000017435 0.000015625 0.000022446 -0.000005998 -0.000022451 244.18629999999985 AuxInfo=1/0/N:15,11,10,14,12,13,17,16,9,8,7,5,6,2,3,4,1/E:(5,6)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,10.2,14.1,15.1,16.1/rA:31SO1O1O1NNNN2CCCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s2s5s9;s3s6s9;s1s10;s11;s4s5s6;s1s7s8;s10;s10;s11;s11;s14;s14;s15;s15;s15;s5;s6;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000254020 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H14N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.18629999999985 0 1 AuxInfo=1/0/N:15,11,10,14,12,13,17,16,9,8,7,5,6,2,3,4,1/E:(5,6)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,10.2,14.1,15.1,16.1/rA:31SO1O1O1NNNN2CCCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s2s5s9;s3s6s9;s1s10;s11;s4s5s6;s1s7s8;s10;s10;s11;s11;s14;s14;s15;s15;s15;s5;s6;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16800.inp" -scrdir="/scratch/" chk=000254020-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 000254020 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 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 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| 0.000259 0.000063 0.103809 0.030944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.307657e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1373.0025015291 206 476 206 68 68 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.18629999999985 AuxInfo=1/0/N:15,11,10,14,12,13,17,16,9,8,7,5,6,2,3,4,1/E:(5,6)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,10.2,14.1,15.1,16.1/rA:31SO1O1O1NNNN2CCCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s2s5s9;s3s6s9;s1s10;s11;s4s5s6;s1s7s8;s10;s10;s11;s11;s14;s14;s15;s15;s15;s5;s6;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.831234 0.000000 4.931360 4.864130 0.000000 7.317232 4.645714 4.643164 0.000000 5.727343 2.308732 4.100007 2.338358 0.000000 5.787684 4.099086 2.307055 2.339005 2.360387 0.000000 2.688727 7.349707 5.809440 8.979523 7.844338 7.211575 0.000000 2.750038 6.139509 3.986784 6.750490 5.996577 5.063589 2.438096 0.000000 4.272738 2.457191 2.462026 4.242796 2.520958 2.518049 6.199889 4.711977 0.000000 2.837358 2.943861 2.952388 5.493115 3.703455 3.711887 4.850505 3.808181 1.563103 0.000000 5.413982 3.047110 3.145089 5.070312 3.422856 3.445893 7.258750 6.020536 1.590552 2.586952 0.000000 4.770532 1.258685 3.766977 3.657475 1.406804 2.843686 7.041907 5.509607 1.540153 2.534715 2.477557 0.000000 4.826459 3.764266 1.257415 3.662804 2.847818 1.411456 6.230960 4.335444 1.537415 2.535992 2.530123 2.589851 0.000000 1.885397 3.321769 3.600697 5.482996 3.868923 4.006304 4.106668 2.914348 2.586357 1.538908 3.970146 2.991037 3.160783 0.000000 5.684919 4.451772 3.141156 6.247165 4.844236 4.297452 7.082329 6.108851 2.651742 3.087120 1.540673 3.905656 3.141908 4.588821 0.000000 6.249988 3.637040 3.633171 1.255648 1.407079 1.404092 7.999738 5.880459 2.988017 4.259103 3.901132 2.523541 2.526687 4.382448 5.094306 0.000000 1.865859 6.159122 4.687209 7.596836 6.489642 5.885196 1.390256 1.299891 4.982120 3.738433 6.181605 5.762477 4.973805 2.848985 6.199358 6.624698 0.000000 3.045824 2.748719 3.932454 6.201494 4.157985 4.597709 5.275784 4.655108 2.174417 1.104695 2.691904 2.802722 3.468236 2.181379 3.192381 4.967213 4.328033 0.000000 2.981719 3.996175 2.572376 6.074211 4.540383 4.013153 4.412943 3.512663 2.170557 1.102585 2.868664 3.475637 2.658935 2.167724 2.797824 4.852429 3.439374 1.793878 0.000000 5.492115 2.626340 4.155631 5.635760 3.684794 4.296833 7.578911 6.568163 2.170585 2.833510 1.106324 2.549599 3.457337 4.177837 2.182804 4.487594 6.552297 2.503554 3.318701 0.000000 6.366213 3.419172 3.440438 4.578219 3.251679 3.234882 8.186141 6.737598 2.206958 3.534841 1.108855 2.722482 2.725818 4.776752 2.179007 3.553106 7.048516 3.731257 3.836326 1.780229 0.000000 2.427425 2.768721 4.381166 5.280188 3.508052 4.249767 4.885586 3.747040 2.907715 2.208414 4.292080 2.711049 3.676300 1.101717 5.189509 4.264138 3.666828 2.532101 3.102712 4.311290 5.001132 0.000000 2.395304 4.010539 3.179068 5.090071 3.928142 3.564259 3.969410 2.177255 2.886057 2.213380 4.389484 3.388131 2.886277 1.107988 4.942862 4.091137 2.587991 3.119857 2.533825 4.824309 5.056743 1.820182 0.000000 5.074646 4.623246 3.521934 6.966702 5.381676 4.947211 6.395096 5.775398 2.969837 2.814643 2.202173 4.257114 3.641299 4.309543 1.103449 5.755729 5.654830 2.731340 2.354572 2.515647 3.106506 4.990913 4.791469 0.000000 5.871675 5.089609 2.461968 6.088357 5.049628 3.964238 6.937721 5.787293 2.911459 3.403289 2.205512 4.316197 2.826694 4.760728 1.102656 4.998435 6.053425 3.811698 2.890662 3.112729 2.586557 5.488767 4.872957 1.784111 0.000000 6.696451 5.077216 4.104072 6.885035 5.528698 5.097384 8.092168 7.203849 3.585162 4.112203 2.169879 4.645359 4.088102 5.634688 1.105442 5.801390 7.264739 4.052181 3.865890 2.532220 2.460681 6.165861 6.031568 1.782146 1.790401 0.000000 6.335272 2.505347 5.122503 2.532610 1.025501 3.278171 8.572274 6.770972 3.444738 4.516695 4.225994 2.082552 3.872288 4.548101 5.713325 2.068226 7.221581 4.831169 5.436583 4.297201 3.992231 3.973845 4.670399 6.237731 6.000702 6.319900 0.000000 6.418436 5.121776 2.496772 2.536133 3.278703 1.025457 7.530071 5.265980 3.440293 4.523413 4.263757 3.867919 2.083344 4.740316 4.898472 2.066131 6.242024 5.477204 4.653974 5.197617 3.977829 5.070044 4.118375 5.579036 4.362254 5.661611 4.108071 0.000000 3.662075 8.227870 6.231568 9.482733 8.543117 7.702136 1.018025 2.745003 6.933321 5.673093 7.997172 7.830072 6.780825 4.936971 7.741307 8.564142 2.097956 6.183759 5.151138 8.403085 8.880441 5.738704 4.631782 7.091836 7.478122 8.747959 9.295529 7.899982 0.000000 2.717789 7.477459 6.401317 9.591163 8.254164 7.822199 1.018772 3.323329 6.520282 5.054042 7.468386 7.324728 6.761188 4.407769 7.258142 8.555629 2.104466 5.270220 4.653322 7.658593 8.464426 5.112562 4.511549 6.457211 7.241652 8.213584 8.946930 8.231360 1.751565 0.000000 3.702101 7.087329 4.348950 7.260968 6.764538 5.553892 2.665851 1.034818 5.494111 4.693145 6.738890 6.373765 4.899541 3.920081 6.691713 6.476792 1.994439 5.574995 4.256504 7.377040 7.401138 4.759899 3.112145 6.386799 6.228236 7.765491 7.565106 5.577429 2.575901 3.663089 0.000000 C9H14N4O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.18629999999985 AuxInfo=1/0/N:15,11,10,14,12,13,17,16,9,8,7,5,6,2,3,4,1/E:(5,6)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,10.2,14.1,15.1,16.1/rA:31SO1O1O1NNNN2CCCC3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s2s5s9;s3s6s9;s1s10;s11;s4s5s6;s1s7s8;s10;s10;s11;s11;s14;s14;s15;s15;s15;s5;s6;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6039175 0.2439864 0.2346113 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45548 LenC2= 8107 LenP2D= 26286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.33D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1192.54704548999 -1191.90267870955 0.644366780441 -1192.66426972344 -0.761591013896 -1193.07071664404 -0.406446920597 -1193.07023154817 0.000485095869 -1193.06015564251 0.010075905661 -1193.08087644449 -0.020720801978 -1193.08146888541 -0.000592440918 -1193.08148569242 -0.000016807019 -1193.08156884902 -0.000083156595 -1193.08156879319 0.000000055826 -1193.08156918053 -0.000000387339 -1193.08156932152 -0.000000140983 -1193.08156938613 -0.000000064613 -1193.08156938673 -0.000000000602 -1193.08156938706 -0.000000000332 -1193.08156938711 -0.000000000044 -1193.08156938713 -0.000000000023 -1193.08156939 18 1.188383764070e+03 -5.549945897111e+03 1.795478062124e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747209. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.77D-15 1.04D-09 XBig12= 2.49D+02 6.38D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.77D-15 1.04D-09 XBig12= 1.02D+02 1.85D+00. 93 vectors produced by pass 2 Test12= 9.77D-15 1.04D-09 XBig12= 3.58D-01 7.20D-02. 93 vectors produced by pass 3 Test12= 9.77D-15 1.04D-09 XBig12= 2.98D-04 2.76D-03. 69 vectors produced by pass 4 Test12= 9.77D-15 1.04D-09 XBig12= 6.99D-08 2.94D-05. 10 vectors produced by pass 5 Test12= 9.77D-15 1.04D-09 XBig12= 4.47D-12 1.70D-07. 3 vectors produced by pass 6 Test12= 9.77D-15 1.04D-09 XBig12= 1.10D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 454 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.549 20.480 140.034 -10.673 13.570 138.457 295.089 75.352 258.738 -19.549 53.190 282.998 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2042.500S 2018-02-14T18:58:37.000+01:00 -88.08626 -18.77646 -18.77466 -18.77328 -14.07428 -14.07247 -14.02922 -13.97585 -10.07280 -10.04206 -10.04034 -10.00195 -9.96159 -9.92595 -9.92145 -9.91236 -9.89205 -7.68764 -5.71092 -5.70584 -5.69698 -1.01423 -0.98667 -0.98438 -0.89934 -0.87795 -0.86275 -0.79145 -0.77544 -0.72161 -0.67997 -0.65189 -0.63033 -0.61322 -0.58362 -0.57096 -0.53268 -0.52427 -0.51468 -0.49460 -0.47746 -0.46794 -0.45275 -0.42049 -0.41823 -0.40929 -0.40580 -0.39682 -0.38869 -0.37550 -0.37325 -0.35596 -0.34551 -0.34486 -0.33745 -0.33152 -0.31832 -0.31703 -0.30170 -0.28091 -0.27011 -0.26669 -0.26506 -0.24816 -0.22539 -0.21961 -0.21805 -0.19875 -0.09710 -0.06336 -0.01238 -0.00775 0.00257 0.01392 0.04228 0.06035 0.06433 0.08127 0.08985 0.10095 0.10691 0.11300 0.11811 0.12238 0.12565 0.13382 0.14168 0.14511 0.15288 0.16005 0.16555 0.17704 0.18282 0.18711 0.19185 0.20604 0.21148 0.22421 0.22754 0.23333 0.25632 0.26664 0.28251 0.29156 0.29390 0.29588 0.30642 0.31313 0.31529 0.33094 0.33915 0.35067 0.36013 0.37584 0.38742 0.39561 0.39821 0.41427 0.42257 0.43358 0.44233 0.44544 0.45064 0.45872 0.47736 0.48284 0.48897 0.49697 0.51247 0.51795 0.53287 0.54011 0.54801 0.55774 0.57162 0.58249 0.59045 0.61735 0.63341 0.65625 0.66368 0.69685 0.70560 0.71635 0.72513 0.75636 0.76310 0.78731 0.78908 0.80626 0.81244 0.82587 0.84555 0.85300 0.85826 0.87764 0.89247 0.89751 0.92178 0.93192 0.95219 0.96197 0.97073 0.99262 1.01477 1.04512 1.07493 1.09293 1.10585 1.14017 1.15911 1.16501 1.17738 1.18598 1.24821 1.26811 1.29994 1.31156 1.37030 1.41403 1.43724 1.48319 1.61577 1.71429 1.75989 5.14191 5.14953 5.23454 7.44171 22.31298 22.37886 22.40616 22.47567 22.56892 22.58394 22.64184 22.65394 22.66427 31.42529 31.42939 31.45715 31.51405 41.50306 41.53916 41.56349 191.69055 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S O O O N N N N C C C C C C C C C H H H H H H H H H H H H H H 0.148737 -0.214517 -0.211586 -0.221340 -0.371234 -0.377231 -0.600422 -0.328654 0.111177 -0.370117 -0.411787 0.146990 0.166761 -0.761966 -0.706098 0.153525 -0.064997 0.234875 0.265283 0.252937 0.214425 0.286888 0.331514 0.231954 0.258490 0.217412 0.366601 0.366485 0.320867 0.329774 0.235253 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O N N N N C C C C C C C C C 0.148737 -0.214517 -0.211586 -0.221340 -0.004633 -0.010745 0.050219 -0.093401 0.111177 0.130041 0.055575 0.146990 0.166761 -0.143564 0.001758 0.153525 -0.064997 0.00000 1.08755335e+00 6.04672761e-01 -7.65075697e-01 1.76549132e+02 2.04804607e+01 1.40034340e+02 -1.06731126e+01 1.35701919e+01 1.38457339e+02 -16.0855 -5.8202 -0.0011 0.0003 0.0014 3.8846 15.1962 21.6520 28.1960 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0904 21.4178 27.9582 55.5664 73.4485 81.7384 117.6340 132.1150 154.9264 176.0542 176.5182 239.1955 245.7133 258.8257 287.6767 314.0994 350.3044 360.2869 361.8597 383.7322 416.9386 424.0740 461.5570 478.0619 485.2968 555.9385 574.8738 588.9102 631.4854 658.5007 670.7372 691.5723 701.9043 713.4886 748.8889 760.2781 769.5321 783.2862 789.5182 901.2905 928.6937 968.0468 989.2538 1006.1983 1031.3618 1044.4463 1049.9544 1080.4034 1110.5143 1143.4830 1188.4185 1227.9445 1264.1578 1276.1703 1284.6760 1304.2476 1313.1271 1331.5097 1341.2460 1366.8052 1375.9340 1376.9203 1399.4898 1439.7016 1451.5667 1467.1896 1472.5111 1490.4599 1612.1376 1614.8760 1648.2031 1657.0254 1677.8117 2971.9906 2978.9463 2994.2729 3026.2894 3043.6449 3082.4645 3084.1403 3103.2774 3105.6498 3397.0821 3518.7651 3520.5667 3525.8897 3674.3412 6.7660 6.7821 5.2624 5.0506 4.1507 3.0115 2.6770 5.3858 8.7259 3.0500 3.6842 1.6510 2.3926 3.9380 3.1637 3.4085 5.8411 2.6544 1.4761 6.7898 1.4626 2.9978 7.0977 6.3934 5.9418 2.9665 2.6830 8.2087 4.0809 2.4789 2.4065 5.7217 7.0811 1.4880 1.5539 2.1880 2.1820 1.2730 1.6823 1.9716 3.5119 1.6631 3.4755 2.3788 1.8694 1.8724 2.4120 4.1479 2.2172 2.3765 2.1200 1.6869 1.3851 2.0793 1.5909 1.9731 1.2399 1.3554 1.4810 8.7533 1.8765 1.6223 1.2018 1.0894 1.0864 1.0820 1.0463 1.0519 3.6874 1.3916 7.9396 5.4165 5.4708 1.0657 1.0605 1.0370 1.0597 1.1008 1.0994 1.0988 1.1009 1.1029 1.0778 1.0758 1.0780 1.0448 1.1043 0.0009 0.0018 0.0024 0.0092 0.0132 0.0119 0.0218 0.0554 0.1234 0.0557 0.0676 0.0557 0.0851 0.1554 0.1543 0.1981 0.4223 0.2030 0.1139 0.5891 0.1498 0.3176 0.8909 0.8609 0.8245 0.5402 0.5224 1.6773 0.9588 0.6333 0.6379 1.6123 2.0555 0.4463 0.5135 0.7451 0.7613 0.4602 0.6178 0.9436 1.7846 0.9183 2.0039 1.4190 1.1716 1.2034 1.5667 2.8527 1.6110 1.8308 1.7641 1.4987 1.3041 1.9952 1.5470 1.9775 1.2597 1.4158 1.5697 9.6347 2.0931 1.8121 1.3868 1.3304 1.3487 1.3723 1.3366 1.3768 5.6464 2.1382 12.7078 8.7624 9.0737 5.5461 5.5448 5.4778 5.7181 6.0081 6.1545 6.1580 6.2468 6.2677 7.3282 7.8479 7.8724 7.6527 8.7843 2.0126 0.4939 4.5983 5.7335 0.1181 2.4927 3.4919 0.4215 7.8715 2.2562 2.6970 2.9601 8.0287 6.8850 3.9243 5.0392 14.1510 13.7313 24.6687 2.1541 231.0370 55.3305 0.3542 26.9693 20.7988 25.2746 67.4327 3.5253 4.8762 0.9785 26.2458 9.6584 1.8639 88.1144 3.3396 4.2991 7.7603 13.0293 227.1547 9.4569 5.9582 113.5995 0.2467 3.2029 20.4678 6.5514 1.4938 3.9415 11.8193 17.9467 14.4144 43.0378 85.4728 136.1428 75.5833 223.6431 27.4718 14.6257 46.5415 221.9771 4.0193 2.7286 21.1140 12.5847 25.3158 6.1603 10.3281 10.3727 150.4135 220.4879 162.6614 183.5933 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