Gaussian 09 GINC-KIMIK2025 CBGUSER 000087355 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 374.3032999999999 0 1 AuxInfo=1/0/N:23,22,19,21,18,15,20,17,16,14,13,6,11,12,5,9,10,4,7,8,3,2,1/E:(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1,19.1,20.1/rA:32SSSOOOO1O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;;s14;s1s14;s2s15;s3;s15s18;s13s14;s16s18;s17;s20s22;s19;s21;s22;s23;s13;s13;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3406.inp" -scrdir="/scratch/" chk=000087355.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 000087355 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 32 32 32 16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 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 R32 R33 1 1 1 1 2 2 2 2 3 3 3 3 4 5 6 13 13 13 14 14 14 15 15 16 17 18 18 19 20 21 22 22 23 4 7 8 16 5 9 10 17 6 11 12 18 30 31 32 20 28 29 15 16 20 17 19 21 22 19 21 24 23 25 23 26 27 1.631 1.451 1.4503 1.7613 1.6319 1.452 1.4513 1.7578 1.6349 1.4556 1.4546 1.7465 0.9861 0.9861 0.9861 1.4147 1.0138 1.0151 1.4152 1.4045 1.4044 1.4044 1.4043 1.3952 1.3952 1.3951 1.3917 1.082 1.3951 1.0846 1.3916 1.0856 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 4 4 4 7 7 8 5 5 5 9 9 10 6 6 6 11 11 12 1 2 3 20 20 28 15 15 16 14 14 17 1 1 14 2 2 15 3 3 19 15 15 18 13 13 14 16 16 18 17 17 23 20 20 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 8 16 8 16 16 9 10 17 10 17 17 11 12 18 12 18 18 30 31 32 28 29 29 16 20 20 17 19 19 14 21 21 15 22 22 19 21 21 18 24 24 14 23 23 18 25 25 23 26 26 22 27 27 107.3869 108.511 104.7086 121.2818 107.4217 106.3673 107.2817 108.4141 104.8309 121.1363 107.554 106.5057 106.9612 108.0956 105.2115 120.6795 107.9718 106.9309 115.4582 115.4428 115.3821 114.3479 116.0049 113.1182 119.2646 119.284 121.4513 119.2679 119.2843 121.4478 126.1523 113.1716 120.6761 122.8633 116.4516 120.6852 120.0019 119.9707 120.0274 120.6896 122.4216 116.78 124.4254 114.9054 120.6692 120.0579 122.0688 117.8656 120.038 122.4004 117.5614 120.0557 121.0401 118.9042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 16 4 4 7 7 8 8 9 10 17 5 5 9 9 10 10 11 12 18 6 6 11 11 12 12 28 28 29 29 16 16 20 20 15 15 20 20 15 15 16 16 14 14 19 19 14 14 17 17 1 1 14 14 2 2 15 15 3 3 21 21 3 3 19 19 13 13 14 14 17 17 26 26 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 4 4 4 16 16 16 16 16 16 5 5 5 17 17 17 17 17 17 6 6 6 18 18 18 18 18 18 20 20 20 20 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 30 30 30 14 21 14 21 14 21 31 31 31 15 22 15 22 15 22 32 32 32 19 21 19 21 19 21 14 23 14 23 17 19 17 19 1 21 1 21 13 23 13 23 2 22 2 22 18 24 18 24 18 25 18 25 23 26 23 26 15 24 15 24 16 25 16 25 22 27 22 27 20 27 20 27 -52.1472 175.1158 61.842 70.0085 -109.998 -176.0268 3.9666 -44.7758 135.2176 -52.5344 175.0638 61.6157 70.0181 -109.9983 -176.0231 3.9605 -44.7708 135.2129 -52.8832 175.7516 61.7761 -90.0014 89.9839 23.954 -156.0607 155.2122 -24.8025 74.453 -105.5407 -151.0988 28.9074 179.9859 0.0121 -0.0309 179.9953 179.9907 -0.0023 0.0078 -179.9851 -179.9885 0.0049 -0.0056 179.9878 -179.9814 0.0355 -0.0082 -179.9912 -0.019 176.0646 -179.9923 -3.9087 -179.9946 1.0399 -0.0008 -178.9663 -179.9979 0.1808 -0.0138 -179.8352 -179.9986 3.7041 0.0161 -176.2812 -179.9913 -0.9829 -0.006 179.0023 -179.9889 0.0583 0.017 -179.9357 -0.0127 179.9411 179.8172 -0.2291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 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 32 32 32 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= 14196 NPrTT= 71383 LenC2= 11841 LenP2D= 36527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.09D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00194 0.00587 0.00705 0.01307 0.01519 0.01586 0.01648 0.01766 0.01783 0.01942 0.02019 0.02037 0.02092 0.02119 0.02162 0.02173 0.02177 0.02186 0.02227 0.02327 0.02717 0.06147 0.08877 0.10434 0.10905 0.11432 0.11948 0.13508 0.14311 0.15390 0.15558 0.15799 0.15998 0.16005 0.16020 0.16117 0.16181 0.16246 0.16718 0.17456 0.17774 0.19646 0.20462 0.20979 0.22485 0.22749 0.23357 0.23707 0.24042 0.24632 0.24851 0.24994 0.25461 0.28195 0.28901 0.29146 0.30408 0.31104 0.32237 0.35106 0.35344 0.35505 0.35853 0.38710 0.40856 0.42114 0.43508 0.43911 0.44117 0.45165 0.45441 0.45608 0.45764 0.45897 0.46229 0.46689 0.46896 0.48471 0.50210 0.50229 0.50336 0.52231 0.63954 0.90549 0.92932 0.94626 0.95071 0.95623 1.28466 RFO step: Lambda=-5.63987895D-07. 1 2 3 0.00229080 0.00000812 0.00000000 0.00000738 0.00000049 0.00000049 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 R32 R33 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 A54 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 3.47742 3.04369 3.08086 3.64037 3.51888 3.05496 3.06465 3.51566 3.50210 3.04899 3.05448 3.54682 1.89438 1.89356 1.89293 2.59160 1.95120 1.92577 2.77981 2.72152 2.77184 2.69824 2.71333 2.62738 2.63601 2.60550 2.66457 2.07002 2.68853 2.07210 2.64665 2.06826 2.06949 1.92348 1.89412 1.66377 2.04088 1.90839 1.99566 1.91890 1.86643 1.67595 2.09086 1.89164 1.97399 1.91538 1.89540 1.64484 2.12000 1.91893 1.90980 1.88943 1.87653 1.88657 2.17690 2.05897 2.04260 1.99939 2.05779 2.22599 2.06722 2.10152 2.11436 2.21070 1.88108 2.18844 2.13359 2.00531 2.14414 2.07643 2.04597 2.16063 2.08033 2.10142 2.10109 2.15959 2.04991 2.07358 2.03258 2.12827 2.12232 2.07463 2.09376 2.11402 2.13955 2.06360 2.07952 1.07873 -1.17669 3.04884 1.09562 -1.96644 3.07837 0.01631 -0.87844 2.34269 1.33772 -0.95808 -2.98957 1.21866 -1.90512 -3.08599 0.07341 -0.72419 2.43521 1.26151 -1.09304 -3.05017 -1.68068 1.44285 0.28779 -2.87186 2.65779 -0.50186 0.15868 -2.96742 -3.09045 0.06664 3.04893 -0.07877 -0.09741 3.05807 -2.98793 0.06073 0.15895 -3.07557 -2.98010 0.14580 0.15605 -3.00123 -3.13656 -0.01420 -0.00896 3.11340 0.03402 -3.07957 -3.09331 0.07629 3.06806 -0.06778 0.00472 -3.13112 -3.08200 0.01812 0.07752 -3.10554 -3.12207 -0.00848 0.03884 -3.13075 3.10228 -0.04505 -0.05833 3.07753 3.03957 -0.06742 -0.08732 3.08888 -0.02515 3.08154 -3.12477 -0.01808 -0.00006 -0.00017 -0.00004 0.00014 -0.00010 -0.00018 0.00019 0.00010 0.00014 -0.00004 0.00016 -0.00010 0.00001 -0.00001 -0.00001 -0.00001 0.00009 0.00001 0.00002 -0.00002 0.00003 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00007 -0.00005 0.00013 0.00006 0.00001 -0.00008 0.00003 -0.00007 0.00006 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00003 -0.00001 0.00001 0.00002 -0.00007 -0.00001 -0.00005 0.00005 -0.00004 -0.00001 -0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00004 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00020 -0.00024 0.00006 0.00097 -0.00071 -0.00024 0.00018 0.00034 0.00020 -0.00034 0.00022 -0.00030 -0.00001 -0.00001 -0.00003 0.00008 0.00005 -0.00001 -0.00023 0.00009 0.00016 0.00013 -0.00011 -0.00009 -0.00021 0.00003 0.00010 -0.00007 -0.00009 0.00004 0.00012 0.00000 0.00001 -0.00041 -0.00027 0.00084 0.00056 -0.00008 -0.00063 0.00059 -0.00041 0.00002 -0.00011 -0.00017 0.00013 0.00062 -0.00078 0.00019 0.00015 0.00001 -0.00019 -0.00025 0.00003 0.00014 -0.00030 -0.00020 0.00036 0.00000 0.00001 -0.00001 0.00001 0.00009 -0.00010 0.00050 -0.00040 -0.00009 -0.00012 0.00003 0.00011 0.00060 -0.00043 -0.00017 0.00004 0.00011 -0.00014 -0.00013 0.00015 -0.00001 0.00012 0.00015 -0.00028 -0.00009 0.00024 -0.00013 0.00010 0.00011 -0.00020 0.00137 0.00114 0.00155 0.00143 0.00141 0.00132 0.00130 0.00147 0.00145 -0.00042 -0.00041 -0.00044 -0.00275 -0.00341 -0.00214 -0.00281 -0.00233 -0.00300 0.00788 0.00782 0.00811 0.00226 0.00215 0.00302 0.00291 0.00307 0.00296 0.00203 0.00145 0.00047 -0.00011 -0.00010 -0.00020 -0.00015 -0.00025 -0.00014 -0.00012 -0.00008 -0.00006 -0.00148 -0.00090 -0.00155 -0.00096 0.00036 0.00108 0.00046 0.00118 0.00024 0.00005 0.00014 -0.00005 0.00042 0.00020 0.00036 0.00014 -0.00024 0.00036 -0.00091 -0.00031 -0.00011 0.00009 0.00001 0.00021 -0.00019 0.00003 -0.00030 -0.00008 0.00167 0.00139 0.00112 0.00085 -0.00022 0.00006 -0.00085 -0.00056 -0.00001 -0.00014 -0.00002 0.00027 -0.00001 -0.00012 0.00014 0.00012 0.00034 -0.00002 0.00014 -0.00019 0.00004 -0.00001 0.00000 -0.00011 0.00009 0.00002 0.00018 -0.00011 0.00001 -0.00015 0.00002 0.00004 0.00008 -0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00004 -0.00002 0.00002 -0.00001 -0.00012 -0.00006 -0.00002 0.00004 0.00016 0.00004 -0.00022 0.00013 0.00016 -0.00003 -0.00009 -0.00014 0.00001 0.00001 0.00000 -0.00002 0.00014 -0.00028 0.00002 -0.00064 0.00040 -0.00002 -0.00028 -0.00019 -0.00002 0.00021 -0.00005 0.00004 0.00002 -0.00020 0.00002 0.00019 -0.00012 0.00003 0.00009 -0.00017 0.00021 -0.00005 0.00004 -0.00015 0.00010 0.00028 -0.00030 0.00003 -0.00005 -0.00001 0.00005 -0.00005 -0.00002 0.00007 0.00003 -0.00018 0.00015 -0.00007 0.00006 -0.00005 0.00008 -0.00003 0.00005 -0.00005 0.00020 0.00010 -0.00004 -0.00011 -0.00001 -0.00072 -0.00042 -0.00063 -0.00033 -0.00051 -0.00021 0.00216 0.00227 0.00211 -0.00018 -0.00030 -0.00034 -0.00045 -0.00023 -0.00034 -0.00068 -0.00096 0.00039 0.00011 0.00011 -0.00027 0.00009 -0.00029 0.00017 0.00028 0.00020 0.00031 -0.00053 -0.00025 -0.00055 -0.00027 0.00039 0.00007 0.00078 0.00045 0.00019 0.00048 -0.00020 0.00008 -0.00011 -0.00007 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0.00154 -0.00046 -0.00052 -0.00045 -0.00346 -0.00383 -0.00277 -0.00314 -0.00284 -0.00321 0.01004 0.01008 0.01022 0.00208 0.00185 0.00269 0.00247 0.00284 0.00262 0.00135 0.00050 0.00086 0.00000 0.00002 -0.00046 -0.00006 -0.00054 0.00003 0.00016 0.00012 0.00025 -0.00201 -0.00114 -0.00210 -0.00124 0.00075 0.00115 0.00124 0.00164 0.00043 0.00053 -0.00006 0.00003 0.00031 0.00013 0.00018 -0.00001 -0.00062 0.00006 -0.00098 -0.00031 -0.00030 -0.00040 -0.00006 -0.00016 -0.00001 0.00018 -0.00023 -0.00005 0.00219 0.00179 0.00138 0.00097 -0.00032 0.00009 -0.00101 -0.00060 3.47722 3.04332 3.08090 3.64161 3.51815 3.05459 3.06497 3.51612 3.50264 3.04863 3.05484 3.54633 1.89441 1.89354 1.89290 2.59157 1.95134 1.92578 2.77976 2.72150 2.77201 2.69822 2.71325 2.62733 2.63587 2.60551 2.66466 2.06998 2.68841 2.07215 2.64672 2.06823 2.06952 1.92306 1.89374 1.66455 2.04141 1.90836 1.99518 1.91954 1.86581 1.67609 2.09092 1.89144 1.97403 1.91587 1.89463 1.64504 2.12014 1.91892 1.90975 1.88890 1.87659 1.88607 2.17701 2.05874 2.04268 1.99920 2.05778 2.22619 2.06718 2.10165 2.11427 2.21099 1.88070 2.18854 2.13335 2.00536 2.14434 2.07686 2.04576 2.16041 2.08041 2.10138 2.10105 2.15974 2.04975 2.07361 2.03266 2.12842 2.12209 2.07449 2.09399 2.11396 2.13968 2.06354 2.07947 1.08003 -1.17549 3.05034 1.09712 -1.96506 3.07974 0.01755 -0.87677 2.34423 1.33726 -0.95860 -2.99002 1.21520 -1.90896 -3.08876 0.07027 -0.72703 2.43200 1.27154 -1.08296 -3.03995 -1.67860 1.44470 0.29048 -2.86940 2.66063 -0.49925 0.16004 -2.96692 -3.08959 0.06664 3.04895 -0.07924 -0.09747 3.05753 -2.98790 0.06089 0.15907 -3.07532 -2.98211 0.14466 0.15395 -3.00247 -3.13581 -0.01305 -0.00772 3.11504 0.03445 -3.07904 -3.09337 0.07633 3.06837 -0.06765 0.00490 -3.13113 -3.08261 0.01818 0.07654 -3.10585 -3.12237 -0.00888 0.03878 -3.13091 3.10227 -0.04487 -0.05856 3.07748 3.04176 -0.06563 -0.08594 3.08985 -0.02547 3.08163 -3.12578 -0.01869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000043 0.008863 0.002291 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.533963e-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 R32 R33 1 1 1 1 2 2 2 2 3 3 3 3 4 5 6 13 13 13 14 14 14 15 15 16 17 18 18 19 20 21 22 22 23 4 7 8 16 5 9 10 17 6 11 12 18 30 31 32 20 28 29 15 16 20 17 19 21 22 19 21 24 23 25 23 26 27 1.8402 1.6107 1.6303 1.9264 1.8621 1.6166 1.6217 1.8604 1.8532 1.6135 1.6164 1.8769 1.0025 1.002 1.0017 1.3714 1.0325 1.0191 1.471 1.4402 1.4668 1.4278 1.4358 1.3904 1.3949 1.3788 1.41 1.0954 1.4227 1.0965 1.4005 1.0945 1.0951 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 7 7 8 5 5 5 9 9 10 6 6 6 11 11 12 1 2 3 20 20 28 15 15 16 14 14 17 1 1 14 2 2 15 3 3 19 15 15 18 13 13 14 16 16 18 17 17 23 20 20 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 8 16 8 16 16 9 10 17 10 17 17 11 12 18 12 18 18 30 31 32 28 29 29 16 20 20 17 19 19 14 21 21 15 22 22 19 21 21 18 24 24 14 23 23 18 25 25 23 26 26 22 27 27 110.2074 108.5251 95.3268 116.9338 109.3427 114.3427 109.9451 106.9388 96.0246 119.7974 108.383 113.101 109.7434 108.5984 94.2427 121.4668 109.9467 109.4233 108.2562 107.5175 108.0923 124.7274 117.9704 117.0322 114.5569 117.9028 127.5397 118.443 120.4084 121.1437 126.6636 107.7781 125.3884 122.2458 114.8957 122.8502 118.9708 117.2256 123.7948 119.1944 120.4025 120.3836 123.7356 117.451 118.8076 116.4584 121.941 121.5998 118.8678 119.9639 121.1246 122.5874 118.2358 119.1476 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 8 16 4 4 7 7 8 8 9 10 17 5 5 9 9 10 10 11 12 18 6 6 11 11 12 12 28 28 29 29 16 16 20 20 15 15 20 20 15 15 16 16 14 14 19 19 14 14 17 17 1 1 14 14 2 2 15 15 3 3 21 21 3 3 19 19 13 13 14 14 17 17 26 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 4 4 4 16 16 16 16 16 16 5 5 5 17 17 17 17 17 17 6 6 6 18 18 18 18 18 18 20 20 20 20 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 30 30 30 14 21 14 21 14 21 31 31 31 15 22 15 22 15 22 32 32 32 19 21 19 21 19 21 14 23 14 23 17 19 17 19 1 21 1 21 13 23 13 23 2 22 2 22 18 24 18 24 18 25 18 25 23 26 23 26 15 24 15 24 16 25 16 25 22 27 22 27 20 27 20 61.8066 -67.4195 174.6859 62.7743 -112.669 176.3776 0.9343 -50.3307 134.226 76.6459 -54.8937 -171.2895 69.8241 -109.1555 -176.8143 4.206 -41.4928 139.5275 72.2789 -62.6267 -174.762 -96.2959 82.6693 16.4893 -164.5455 152.2801 -28.7547 9.0918 -170.0204 -177.0695 3.8184 174.691 -4.5133 -5.5809 175.2147 -171.196 3.4795 9.107 -176.2174 -170.7469 8.354 8.9411 -171.958 -179.7118 -0.8135 -0.5136 178.3847 1.9491 -176.4462 -177.2335 4.3712 175.7871 -3.8834 0.2704 -179.4 -176.5855 1.0382 4.4417 -177.9346 -178.8816 -0.4859 2.2257 -179.3787 177.7473 -2.581 -3.342 176.3296 174.1546 -3.8626 -5.0028 176.98 -1.4409 176.559 -179.036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 374.3032999999999 AuxInfo=1/0/N:23,22,19,21,18,15,20,17,16,14,13,6,11,12,5,9,10,4,7,8,3,2,1/E:(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1,19.1,20.1/rA:32SSSOOOO1O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;;s14;s1s14;s2s15;s3;s15s18;s13s14;s16s18;s17;s20s22;s19;s21;s22;s23;s13;s13;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.874849 0.000000 5.338150 5.512240 0.000000 1.630980 7.294959 6.170743 0.000000 7.263426 1.631909 5.391138 7.432411 0.000000 5.920339 6.025377 1.634872 6.365527 5.452838 0.000000 1.451046 7.784744 5.095307 2.485968 8.072311 5.645806 0.000000 1.450334 7.127327 6.341471 2.503112 7.786222 7.125892 2.528738 0.000000 7.846993 1.452029 6.960529 8.171883 2.485835 7.454287 8.892900 7.916485 0.000000 7.071569 1.451328 4.883396 7.762037 2.503153 5.651905 7.789539 7.342091 2.528652 0.000000 6.468278 5.075888 1.455572 7.355777 5.016936 2.485944 6.371088 7.306640 6.489383 4.164337 0.000000 5.225210 6.769880 1.454556 6.224545 6.783383 2.503153 4.620299 6.229897 8.198086 6.088528 2.528828 0.000000 2.808720 5.952180 6.868852 2.857197 6.593395 7.460820 4.255742 2.269832 6.454686 6.572906 7.633635 7.221632 0.000000 2.827261 4.080817 4.555295 3.402239 4.628604 5.227860 3.934694 3.158059 5.021856 4.455074 5.192658 5.169512 2.494078 0.000000 4.109555 2.782370 4.038592 4.670925 3.352319 4.720676 5.012861 4.511283 3.913505 3.097630 4.334217 4.978091 3.762384 1.415168 0.000000 1.761312 5.214676 4.022501 2.687204 5.597100 4.705685 2.595793 2.577861 6.299602 5.355892 4.980205 4.300697 2.937206 1.404470 2.432787 0.000000 5.260022 1.757831 5.173760 5.662078 2.687310 5.775653 6.305591 5.437704 2.595766 2.577976 5.180187 6.236735 4.199695 2.432778 1.404414 3.712018 0.000000 3.966313 4.495763 1.746483 4.797274 4.607294 2.687259 4.128073 4.869916 5.885047 4.172000 2.595695 2.577893 5.154820 2.808813 2.432779 2.414228 3.723849 0.000000 4.542183 3.103462 2.726404 5.234883 3.354760 3.493283 5.074457 5.205507 4.490861 2.912583 2.947857 3.830437 4.925727 2.432907 1.404325 2.788652 2.449989 1.395125 0.000000 3.184214 4.544448 5.959639 3.446408 5.224640 6.580450 4.555160 3.019285 5.123994 5.181572 6.553539 6.536254 1.414743 1.404424 2.432988 2.450165 2.788735 4.213166 3.712183 0.000000 2.642488 5.382771 2.723120 3.597258 5.589539 3.490262 2.748190 3.675383 6.661213 5.242743 3.844282 2.924723 4.332143 2.432818 2.808295 1.395213 4.212638 1.391684 2.413782 3.723971 0.000000 5.450159 2.687265 6.438005 5.679628 3.635943 7.016832 6.698016 5.349931 2.821953 3.709067 6.540033 7.399601 3.662404 2.808484 2.432853 4.212882 1.395184 4.865577 3.723853 2.414064 5.060512 0.000000 4.577793 3.998061 6.768470 4.710297 4.820534 7.361838 5.947712 4.291227 4.207439 4.882366 7.128212 7.527349 2.368610 2.432634 2.808484 3.723858 2.413885 5.060675 4.212739 1.395143 4.865393 1.391596 0.000000 5.618177 2.706866 2.810691 6.263860 2.780497 3.459168 6.090661 6.276579 4.157989 2.272458 2.531336 4.122577 5.899131 3.431005 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S 0.74091 1.22757 0.97507 1.00607 1.15687 0.36600 1.80062 1.80032 1.79766 0.20794 0.20715 0.20859 0.76082 0.75868 0.71900 0.39957 0.24146 0.38992 0.74092 1.22755 0.97513 1.00600 1.16085 0.36692 1.80077 1.80042 1.79760 0.20784 0.20709 0.20856 0.76278 0.76083 0.71877 0.41325 0.28260 0.38759 0.74092 1.22756 0.97498 1.00626 1.16360 0.35883 1.80150 1.80028 1.79706 0.20650 0.20797 0.20876 0.77620 0.75832 0.71244 0.22243 0.44904 0.41408 1.13235 0.85940 0.94205 0.94491 1.32335 1.17500 0.96524 0.54761 0.43398 0.23306 1.13233 0.85944 0.93810 0.94373 1.32657 1.17021 0.97243 0.55658 0.44777 0.23510 1.13235 0.85941 0.94041 0.94539 1.18911 1.26419 1.00977 0.41731 0.52806 0.29026 1.13256 0.85897 0.96398 1.00984 1.13811 1.03933 1.22601 0.39179 0.31326 0.44316 1.13252 0.85905 0.95566 1.02401 1.26490 1.08397 1.07179 0.48774 0.33571 0.34341 1.13255 0.85900 0.96181 1.00722 1.12685 1.05529 1.22360 0.38256 0.33337 0.45097 1.13259 0.85898 0.96437 1.02463 1.26142 1.08677 1.04706 0.46149 0.33166 0.32847 1.13258 0.85899 0.96382 1.01093 0.99692 1.22597 1.17397 0.29312 0.44627 0.40719 1.13260 0.85896 0.96691 1.01569 1.02550 1.21998 1.14539 0.30887 0.43374 0.39529 1.15919 0.83106 0.82951 0.78111 1.05532 1.01974 1.05021 0.28202 0.29594 0.33782 1.17422 0.81363 0.75555 0.40312 0.92123 0.93855 0.80560 -0.36404 -0.04460 0.18050 1.17424 0.81366 0.75571 0.38504 0.92222 0.93987 0.79627 -0.42114 -0.18951 0.19291 1.17419 0.81365 0.73400 0.65134 0.87462 0.94123 0.85575 -0.04559 0.19270 0.26622 1.17415 0.81373 0.73108 0.63605 0.86304 0.93886 0.88413 -0.01425 0.24188 0.27098 1.17421 0.81376 0.74138 0.60730 0.95921 0.86988 0.84657 0.13017 -0.05728 0.26027 1.17433 0.81377 0.75346 0.60581 0.98043 0.93086 0.71854 0.18870 -0.03903 0.19149 1.17435 0.81381 0.76550 0.34984 0.88666 0.92781 0.77180 0.02765 -0.14349 0.20547 1.17431 0.81385 0.74878 0.60143 0.97050 0.93715 0.72960 0.09486 -0.05113 0.18306 1.17436 0.81395 0.75663 0.54668 0.97114 0.93064 0.72478 0.07199 0.03890 0.20939 1.17433 0.81396 0.75171 0.55417 0.91950 0.94809 0.77394 0.05097 0.17634 0.23884 0.50695 0.16313 0.50199 0.15425 0.51040 0.18615 0.51531 0.22264 0.47939 0.13993 0.50067 0.19784 0.46944 0.12872 0.46876 0.12741 0.46961 0.12777 -0.1476 -7.9473 -7.4541 10.8970 -196.9058 -165.4996 -146.7806 -1.4645 5.9037 -7.0943 -27.1771 4.2290 22.9481 -1.4645 5.9037 -7.0943 24.2133 -254.9127 -33.8570 -14.7878 -17.2565 -72.7556 -4.5269 -17.5273 -26.9401 1.3681 -6905.0623 -4827.7745 -418.2600 -45.3066 25.9192 -133.7398 -87.1607 16.0572 -4.2019 -1937.0778 -985.2535 -883.8463 6.7205 62.4844 15.3297 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 0 374.3032999999999 AuxInfo=1/0/N:23,22,19,21,18,15,20,17,16,14,13,6,11,12,5,9,10,4,7,8,3,2,1/E:(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1,19.1,20.1/rA:32SSSOOOO1O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;;s14;s1s14;s2s15;s3;s15s18;s13s14;s16s18;s17;s20s22;s19;s21;s22;s23;s13;s13;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.174941 0.000000 5.463556 5.638931 0.000000 1.840172 7.241259 6.269208 0.000000 7.263919 1.862109 5.390349 7.007242 0.000000 5.721037 6.121878 1.853232 6.036672 5.300806 0.000000 1.610652 8.154609 5.196834 2.833372 8.081451 5.354872 0.000000 1.630319 7.851784 6.728729 2.819670 8.242887 7.225847 2.762422 0.000000 8.308437 1.616615 7.253988 8.231726 2.852129 7.694594 9.444736 8.801181 0.000000 7.583000 1.621743 5.009732 7.976282 2.803065 5.834190 8.349462 8.288847 2.801634 0.000000 6.815287 5.184161 1.613456 7.580364 5.051815 2.838640 6.721746 7.966494 6.751135 4.192509 0.000000 5.413871 7.057470 1.616363 6.527175 6.948573 2.820961 4.756595 6.582627 8.654685 6.376015 2.817547 0.000000 3.220405 6.054153 7.081873 3.320408 6.640542 7.538509 4.823320 2.769135 6.634250 6.880500 7.945813 7.531014 0.000000 3.016340 4.237970 4.730092 3.391139 4.646064 5.236698 4.262593 3.648334 5.305284 4.829859 5.500551 5.458694 2.503313 0.000000 4.302999 2.886955 4.160835 4.608535 3.359214 4.734935 5.306756 5.067487 4.161886 3.406308 4.555370 5.238353 3.798048 1.471010 0.000000 1.926403 5.331652 4.102177 2.784862 5.503388 4.575089 2.891472 2.993005 6.572338 5.664048 5.225890 4.502324 3.111024 1.440165 2.449250 0.000000 5.491621 1.860408 5.306739 5.562357 2.766905 5.809698 6.637861 6.064271 2.823391 2.908386 5.376059 6.516280 4.204252 2.490659 1.427849 3.758650 0.000000 4.046311 4.557195 1.876898 4.784925 4.520486 2.733473 4.276682 5.238618 6.109306 4.350143 2.862196 2.855361 5.239908 2.853980 2.427738 2.380796 3.739645 0.000000 4.700537 3.181806 2.816141 5.194312 3.338296 3.542859 5.299248 5.712871 4.731751 3.118812 3.134772 4.066249 5.010896 2.522625 1.435834 2.799013 2.494192 1.378773 0.000000 3.511541 4.696537 6.192143 3.584465 5.295031 6.655807 5.027819 3.597384 5.361927 5.561481 6.892670 6.880794 1.371416 1.466793 2.516906 2.607643 2.840502 4.317000 3.838164 0.000000 2.698091 5.516534 2.816457 3.652259 5.507447 3.386311 2.891127 3.980030 6.957244 5.531023 4.120401 3.147231 4.494653 2.515219 2.864972 1.390351 4.291246 1.410028 2.460061 3.888721 0.000000 5.754794 2.755326 6.593606 5.626967 3.681535 7.030268 7.116426 6.046781 2.971403 4.025956 6.754924 7.708028 3.690900 2.887745 2.478980 4.318393 1.394915 4.905694 3.785551 2.476280 5.177858 0.000000 4.914496 4.078120 6.946407 4.757659 4.849008 7.377990 6.417032 4.962080 4.356030 5.206140 7.385682 7.844420 2.388258 2.487314 2.847294 3.854533 2.407014 5.113976 4.282868 1.422707 4.998303 1.400546 0.000000 5.791331 2.715214 2.926177 6.233673 2.844655 3.666342 6.322054 6.793921 4.329126 2.301380 2.663846 4.370133 5.961835 3.517609 2.203056 3.894068 2.743928 2.151448 1.095407 4.715138 3.444288 4.136424 4.916578 0.000000 2.715067 6.570764 2.937264 3.818761 6.461968 3.377918 2.270006 4.071886 8.036876 6.496233 4.452468 2.747030 5.183819 3.506314 3.960889 2.179108 5.386344 2.193350 3.448416 4.784866 1.096510 6.250761 5.986230 4.340113 0.000000 6.824663 2.823347 7.466406 6.601594 3.835946 7.869930 8.202657 7.057672 2.414932 4.225001 7.465682 8.657315 4.563999 3.981948 3.462411 5.410702 2.160715 5.865518 4.653930 3.468056 6.236492 1.094474 2.178091 4.816733 7.316648 0.000000 5.542023 4.908939 8.030062 5.256674 5.706693 8.435474 7.113189 5.345483 4.885561 6.107092 8.475483 8.886443 2.586383 3.474092 3.942257 4.756083 3.396776 6.186883 5.377694 2.167402 5.982506 2.157528 1.095129 5.991753 6.924996 2.499812 0.000000 2.515268 6.748206 6.971062 2.972000 7.282863 7.465871 4.068738 1.758610 7.471761 7.419195 7.981268 7.203496 1.032530 2.803585 4.231125 2.918284 4.897731 5.216115 5.252368 2.135473 4.250190 4.582320 3.356357 6.276567 4.755309 5.514460 3.613333 0.000000 4.118933 6.520874 8.062482 4.008364 7.170483 8.492164 5.718884 3.461760 6.874528 7.465414 8.868920 8.543819 1.019074 3.404056 4.571544 4.121938 4.724571 6.206537 5.872134 2.056759 5.506746 3.929878 2.532314 6.765586 6.197451 4.619749 2.275818 1.749594 0.000000 2.355193 8.230534 7.066539 1.002463 7.956991 6.752173 3.029595 3.050640 9.186646 8.978581 8.445280 7.187091 3.941601 4.361910 5.608521 3.696598 6.543368 5.684049 6.172902 4.431782 4.482000 6.534931 5.583956 7.212950 4.471672 7.479844 5.963535 3.474575 4.493850 0.000000 8.162848 2.365325 5.718103 7.933919 1.002029 5.585577 8.891986 9.181089 3.150209 2.926502 5.139333 7.320309 7.628889 5.585579 4.243649 6.377748 3.660042 5.138129 4.011232 6.276553 6.245614 4.576774 5.803097 3.302459 7.151457 4.608936 6.636726 8.260876 8.158435 8.877000 0.000000 6.549975 6.928714 2.364498 6.886628 6.045123 1.001694 6.009131 8.063776 8.497868 6.521709 3.110160 3.015554 8.514408 6.226616 5.707120 5.513474 6.751045 3.642006 4.462048 7.651816 4.268030 7.997144 8.375450 4.464821 4.101600 8.811564 9.435007 8.404537 9.475326 7.540172 6.207380 0.000000 0.2291158 0.1729283 0.1073400 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= 262 262 262 262 262 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 14196 NPrTT= 71383 LenC2= 11630 LenP2D= 35347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.26D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 258 258 258 258 258 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2308.78832646553 -2309.12055531846 -0.332228852931 -2309.23451586545 -0.113960546987 -2306.43693052971 2.797585335742 -2309.82109801235 -3.384167482644 -2307.91504544423 1.906052568123 -2309.91294997613 -1.997904531894 -2310.09389090892 -0.180940932790 -2310.10335448266 -0.009463573744 -2310.10463230313 -0.001277820471 -2310.10516092180 -0.000528618672 -2310.10521399949 -0.000053077684 -2310.10521911795 -0.000005118462 -2310.10522063593 -0.000001517983 -2310.10518711731 0.000033518616 -2310.10518749900 -0.000000381684 -2310.10518720878 0.000000290214 -2310.10518777637 -0.000000567581 -2310.10518780923 -0.000000032862 -2310.10518781089 -0.000000001659 -2310.10518781116 -0.000000000271 -2310.10518781123 -0.000000000069 -2310.10518781119 0.000000000034 -2310.10518781119 0.000000000003 -2310.10518781 24 2.307254253985e+03 -1.079668498766e+04 3.506297253728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679658. IVT= 243830 IEndB= 243830 NGot= 939524096 MDV= 250017511 LenX= 250017511 LenY= 249943086 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.80779433e-02 -3.12669498e+00 -2.93267488e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.075691432 0.004411063 -0.034084529 0.077464313 -0.023196896 -0.026380041 0.000120445 -0.062312585 -0.027164578 0.011139056 -0.042617031 -0.074551848 -0.003763063 0.048584738 -0.076148043 0.012615158 0.020703781 -0.083426071 0.103406155 0.137059131 0.012722281 0.047843126 -0.095603344 0.123481125 -0.110554349 -0.131460350 0.009425895 -0.012265952 0.129435986 0.106618380 -0.149104613 0.038239773 0.064160441 0.137697757 0.060806897 0.055414624 -0.027367941 -0.014222920 -0.009713226 0.017475881 -0.006050498 0.006190014 -0.009033535 0.011340443 0.004163887 -0.033157614 0.047105000 -0.005300009 0.024603333 -0.035466395 -0.010065850 -0.014856660 -0.060517525 -0.007271580 0.009057166 0.028010489 -0.007914230 0.007242605 -0.054213404 0.000363371 0.011970705 -0.002976141 -0.001705916 -0.010535258 -0.000740857 -0.004712692 -0.007912440 0.003372977 -0.007357901 -0.010053258 0.000651532 0.005659338 0.009587122 0.001487868 0.002085076 -0.009120265 0.001783925 0.001503613 0.003290853 -0.003500390 0.001884766 0.013176193 0.003986237 -0.002016478 -0.006716450 -0.007469733 -0.004054046 0.002905277 0.005395272 -0.004074313 -0.003154206 -0.003526185 -0.004657637 -0.006308110 0.001499141 -0.003073824 0.149104613 0.048493142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2310.36851364876 -2310.36876635117 -0.000252702411 -2310.36868383172 0.000082519457 -2310.36877233048 -0.000088498768 -2310.36877414739 -0.000001816905 -2310.36901657487 -0.000242427486 -2310.36901423165 0.000002343220 -2310.36901711862 -0.000002886965 -2310.36901700736 0.000000111258 -2310.36901718391 -0.000000176553 -2310.36901720837 -0.000000024456 -2310.36901720889 -0.000000000522 -2310.36901720906 -0.000000000169 -2310.36901720913 -0.000000000065 -2310.36901720921 -0.000000000079 -2310.36901720915 0.000000000053 -2310.36901721 16 2.302408750233e+03 -1.052031882561e+04 3.372728596355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679658. IVT= 243830 IEndB= 243830 NGot= 939524096 MDV= 250017511 LenX= 250017511 LenY= 249943086 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.362647 -88.341925 -88.337186 -18.844382 -18.826723 -18.825352 -18.821679 -18.815690 -18.805517 -18.804547 -18.799396 -18.798128 -14.051289 -10.020697 -10.019046 -10.003264 -10.001606 -9.997635 -9.985905 -9.983140 -9.976413 -9.965334 -9.954179 -7.952894 -7.932401 -7.927479 -5.972505 -5.971787 -5.969843 -5.951957 -5.951067 -5.949575 -5.947060 -5.946049 -5.944746 -1.047263 -1.024837 -1.018473 -0.961567 -0.943321 -0.937853 -0.931536 -0.921936 -0.914772 -0.899661 -0.863449 -0.819879 -0.780337 -0.751315 -0.736333 -0.691697 -0.685832 -0.658859 -0.632861 -0.609512 -0.584664 -0.550614 -0.536792 -0.525208 -0.519202 -0.501230 -0.497846 -0.496790 -0.491087 -0.479301 -0.472169 -0.454918 -0.449677 -0.437253 -0.430082 -0.426814 -0.420409 -0.414222 -0.410238 -0.396921 -0.385664 -0.380959 -0.374471 -0.371163 -0.344999 -0.326757 -0.316312 -0.310165 -0.305394 -0.304176 -0.300169 -0.297506 -0.292613 -0.289744 -0.288221 -0.285930 -0.282116 -0.279889 -0.277438 -0.270950 -0.265468 -0.260832 -0.224536 -0.164134 -0.146897 -0.134680 -0.132523 -0.114469 -0.101596 -0.089481 -0.070949 -0.052171 -0.044855 -0.031529 -0.026300 -0.013597 -0.005530 -0.001334 0.005320 0.016380 0.034365 0.038634 0.039548 0.073091 0.083782 0.110160 0.117886 0.136165 0.143883 0.147853 0.164971 0.186859 0.193328 0.202181 0.209561 0.221418 0.227517 0.231703 0.251279 0.262612 0.279923 0.284858 0.299743 0.302842 0.306858 0.314044 0.319806 0.328224 0.331783 0.340036 0.353584 0.355963 0.360149 0.366405 0.374531 0.381037 0.390221 0.393883 0.404170 0.408016 0.422565 0.423036 0.442015 0.454933 0.467527 0.478122 0.494740 0.495325 0.502435 0.520375 0.528383 0.538373 0.544939 0.548387 0.566453 0.570269 0.575804 0.578636 0.580638 0.584392 0.591744 0.598296 0.609277 0.624233 0.628115 0.651432 0.662746 0.670962 0.681295 0.691949 0.704625 0.709078 0.713947 0.725190 0.740318 0.748282 0.759685 0.763555 0.764163 0.770871 0.772294 0.787966 0.790411 0.803206 0.804399 0.817868 0.821721 0.831769 0.850921 0.854651 0.862631 0.878807 0.892758 0.909483 0.938923 0.944096 0.954053 0.972771 0.991386 1.042928 1.049304 1.065669 1.083396 1.107653 1.128419 1.138082 1.158511 1.184103 1.212763 1.254636 1.266189 1.285786 1.336035 1.342684 1.376484 1.407303 1.413281 1.431371 1.474892 1.572324 1.594121 1.603490 4.970686 4.992581 5.004373 5.024661 5.029955 5.040363 5.052164 5.081289 5.103377 7.242966 7.330631 7.382468 22.205871 22.434324 22.523010 22.554883 22.564601 22.629846 22.652198 22.678610 22.730049 22.747631 31.472105 41.321673 41.335040 41.341790 41.382573 41.397498 41.401500 41.423491 41.429389 41.444186 191.468294 191.570163 191.630104 121.098365 121.098336 121.098335 29.118783 29.117527 29.117823 29.119174 29.119213 29.118014 29.118228 29.117995 29.118359 22.045089 15.953239 15.956453 15.951539 15.954738 15.953870 15.951515 15.952257 15.951885 15.953608 15.953780 18.408359 18.408051 18.408403 17.470812 17.476381 17.478066 17.470523 17.476474 17.477470 17.470836 17.476833 17.477574 2.578232 2.585628 2.576759 2.780511 2.836281 2.778411 2.774419 2.871153 2.864073 1.813901 1.634127 1.653093 1.859831 1.727054 2.013425 2.572365 2.345224 2.408079 1.622211 2.072228 1.902223 1.550313 1.649162 1.994668 1.822996 2.037359 2.065976 1.566187 2.133673 2.023073 1.943360 2.370082 1.767378 1.763480 2.445361 2.215974 1.201081 1.679630 2.005806 1.833334 2.201097 2.255867 1.302062 1.511586 1.259740 2.172455 2.279145 2.130551 2.115483 1.877432 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139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S 0.74109 1.22730 0.97862 1.00449 1.15618 0.57957 1.79809 1.79632 1.79489 0.20897 0.20849 0.21004 0.71341 0.69653 0.66198 0.49306 0.31125 0.45524 0.74107 1.22733 0.97838 1.00435 1.15234 0.57857 1.79785 1.79669 1.79531 0.20884 0.20826 0.20992 0.71235 0.70350 0.66778 0.46225 0.32727 0.46170 0.74107 1.22732 0.97829 1.00449 1.16162 0.54975 1.79679 1.79813 1.79492 0.20753 0.20914 0.21010 0.71401 0.71222 0.66138 0.25979 0.51384 0.46829 1.13265 0.85918 0.96669 0.95899 1.08624 1.26609 0.98633 0.39653 0.52273 0.36744 1.13265 0.85919 0.96508 0.95918 1.12690 1.20917 1.00094 0.42747 0.47444 0.40060 1.13266 0.85919 0.96558 0.95874 1.33144 1.06708 0.93879 0.57343 0.36528 0.36880 1.13290 0.85878 0.98915 1.01301 1.12706 0.91904 1.20740 0.43289 0.31146 0.47440 1.13284 0.85889 0.97901 1.01524 1.20115 1.02966 1.03846 0.48475 0.36469 0.39712 1.13288 0.85883 0.98571 1.00956 1.08859 0.96452 1.20412 0.42004 0.34982 0.48085 1.13289 0.85885 0.98383 1.01586 1.24341 0.97909 1.03133 0.49436 0.36186 0.38625 1.13290 0.85881 0.98821 1.01109 0.86167 1.22400 1.16500 0.29722 0.48482 0.45086 1.13290 0.85883 0.98642 1.01197 0.95525 1.18019 1.11650 0.34998 0.46410 0.42667 1.15906 0.83127 0.81686 0.77922 1.00849 0.98440 1.15580 0.22381 0.23201 0.49456 1.17430 0.81381 0.74608 0.50486 0.87916 0.90105 0.82669 -0.33544 -0.09290 0.20487 1.17435 0.81375 0.75347 0.47418 0.89213 0.92096 0.78739 -0.50625 -0.14364 0.20194 1.17446 0.81369 0.74210 0.67605 0.75659 0.92825 0.86361 -0.08322 0.08885 0.25048 1.17429 0.81381 0.73011 0.68143 0.78531 0.92144 0.90324 -0.07464 0.21773 0.26241 1.17440 0.81377 0.74499 0.63258 0.94813 0.79024 0.84895 -0.02661 -0.06435 0.25050 1.17436 0.81380 0.75573 0.61287 0.98621 0.91134 0.72023 0.20210 0.04452 0.17832 1.17442 0.81391 0.76846 0.34284 0.88277 0.90443 0.76817 -0.00076 -0.17536 0.16751 1.17433 0.81392 0.75145 0.59150 0.95582 0.92560 0.75094 0.10660 0.00993 0.18631 1.17439 0.81399 0.75799 0.55359 0.96292 0.92464 0.72826 0.07397 0.05412 0.20130 1.17429 0.81410 0.74552 0.56100 0.89756 0.93103 0.81306 0.11001 0.15065 0.25570 0.49628 0.17350 0.49346 0.16344 0.50398 0.19858 0.51220 0.24998 0.46711 0.16712 0.49311 0.18140 0.46988 0.13534 0.47271 0.14096 0.47179 0.13858 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 32 S S S O O O O O O O O O N C C C C C C C C C C H H H H H H H H H 0.964470 0.966236 0.991320 -0.542868 -0.555634 -0.560983 -0.466109 -0.501806 -0.494919 -0.487729 -0.474583 -0.482830 -0.685471 0.377514 0.631720 -0.210857 -0.415130 -0.112609 -0.399457 0.353609 -0.266400 -0.245166 -0.452927 0.330227 0.343104 0.297439 0.237824 0.365777 0.325492 0.394783 0.386333 0.389633 0.00000 1.21906196e+00 -2.18373356e+00 -1.38596252e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0985 -5.5505 -3.5228 7.2677 -176.7936 -140.6619 -161.0641 -14.3182 -0.7198 -11.9695 -17.2871 18.8446 -1.5575 -14.3182 -0.7198 -11.9695 63.6368 -129.0955 18.7744 37.0200 -20.1589 -96.0420 18.5798 -4.1067 -56.4302 27.9395 -6834.2529 -4229.4608 -611.3450 -443.1516 -15.9315 -143.3744 -398.5958 -21.9099 -28.8717 -2027.0477 -1080.8810 -909.0175 17.9782 -14.0258 -53.2249 0 -2310.3690172 4.854E-9 8.177E-5 -12.8525266,14.0105114,-1.1579848,-10.6452277,-0.5351575,-8.8990103 C01 [X(C10H9N1O9S3)] 1.219062 -2.1837336 -1.3859625 @ 0.000241593 0.000115259 -0.000059765 -0.000184884 -0.000250013 -0.000249471 -0.000189421 -0.000172762 0.000079598 0.000006050 0.000005182 0.000024104 -0.000005640 0.000034218 0.000117587 -0.000004684 0.000005778 -0.000173439 -0.000088694 -0.000149168 -0.000027272 -0.000061867 -0.000020040 -0.000046890 0.000125087 0.000134018 0.000007985 -0.000016278 0.000168655 0.000107084 0.000039619 -0.000008367 -0.000001752 0.000127764 0.000082163 0.000049784 -0.000082511 0.000011015 -0.000029406 0.000059988 -0.000009895 -0.000014786 -0.000078345 0.000060627 -0.000057033 -0.000189978 0.000046672 0.000055469 0.000168763 -0.000065927 0.000020298 -0.000008400 0.000136195 0.000000301 0.000032496 -0.000046477 0.000011686 -0.000026696 -0.000066490 0.000066157 0.000010986 -0.000030704 0.000005954 -0.000045964 0.000002645 0.000036242 0.000012888 0.000040666 0.000001661 -0.000001571 -0.000003088 0.000010502 0.000006678 0.000002995 -0.000010381 0.000007757 -0.000002770 -0.000000421 0.000007935 -0.000008433 0.000022270 0.000090749 0.000013939 0.000011432 -0.000017055 -0.000013880 -0.000009796 0.000025242 0.000015801 0.000019133 -0.000002902 -0.000018533 0.000006341 0.000041293 -0.000009282 0.000026825 374.3032999999999 AuxInfo=1/0/N:23,22,19,21,18,15,20,17,16,14,13,6,11,12,5,9,10,4,7,8,3,2,1/E:(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1,19.1,20.1/rA:32SSSOOOO1O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;;s14;s1s14;s2s15;s3;s15s18;s13s14;s16s18;s17;s20s22;s19;s21;s22;s23;s13;s13;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000087355 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H9NO9S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.3032999999999 0 1 AuxInfo=1/0/N:23,22,19,21,18,15,20,17,16,14,13,6,11,12,5,9,10,4,7,8,3,2,1/E:(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1,19.1,20.1/rA:32SSSOOOO1O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;;s14;s1s14;s2s15;s3;s15s18;s13s14;s16s18;s17;s20s22;s19;s21;s22;s23;s13;s13;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5946.inp" -scrdir="/scratch/" chk=000087355-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 000087355 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 32 32 32 16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 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| 0.000250 0.000083 0.192616 0.030365 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.774041e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2534.8124626102 272 624 272 98 98 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 32 32 32 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 0 374.3032999999999 AuxInfo=1/0/N:23,22,19,21,18,15,20,17,16,14,13,6,11,12,5,9,10,4,7,8,3,2,1/E:(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1,19.1,20.1/rA:32SSSOOOO1O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;;s14;s1s14;s2s15;s3;s15s18;s13s14;s16s18;s17;s20s22;s19;s21;s22;s23;s13;s13;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.174940 0.000000 5.463556 5.638931 0.000000 1.840172 7.241259 6.269208 0.000000 7.263920 1.862109 5.390349 7.007243 0.000000 5.721038 6.121878 1.853232 6.036673 5.300806 0.000000 1.610652 8.154609 5.196834 2.833372 8.081452 5.354873 0.000000 1.630319 7.851784 6.728730 2.819670 8.242888 7.225848 2.762423 0.000000 8.308437 1.616615 7.253988 8.231726 2.852129 7.694593 9.444736 8.801181 0.000000 7.583000 1.621742 5.009731 7.976282 2.803065 5.834189 8.349462 8.288847 2.801634 0.000000 6.815287 5.184161 1.613456 7.580364 5.051815 2.838640 6.721747 7.966494 6.751135 4.192509 0.000000 5.413871 7.057469 1.616363 6.527175 6.948573 2.820961 4.756595 6.582627 8.654685 6.376014 2.817547 0.000000 3.220405 6.054152 7.081872 3.320408 6.640542 7.538509 4.823320 2.769136 6.634249 6.880499 7.945812 7.531013 0.000000 3.016340 4.237969 4.730093 3.391140 4.646065 5.236698 4.262594 3.648334 5.305284 4.829858 5.500551 5.458694 2.503312 0.000000 4.302999 2.886954 4.160836 4.608535 3.359214 4.734936 5.306757 5.067487 4.161886 3.406307 4.555370 5.238353 3.798047 1.471010 0.000000 1.926403 5.331651 4.102177 2.784862 5.503388 4.575089 2.891472 2.993005 6.572338 5.664048 5.225890 4.502324 3.111024 1.440166 2.449250 0.000000 5.491622 1.860407 5.306739 5.562358 2.766905 5.809698 6.637861 6.064271 2.823390 2.908386 5.376059 6.516280 4.204251 2.490659 1.427849 3.758650 0.000000 4.046311 4.557194 1.876898 4.784925 4.520486 2.733473 4.276682 5.238618 6.109306 4.350143 2.862196 2.855361 5.239908 2.853980 2.427739 2.380796 3.739645 0.000000 4.700537 3.181806 2.816142 5.194311 3.338296 3.542860 5.299248 5.712871 4.731750 3.118812 3.134773 4.066249 5.010895 2.522624 1.435833 2.799012 2.494192 1.378773 0.000000 3.511541 4.696536 6.192143 3.584465 5.295031 6.655807 5.027819 3.597384 5.361926 5.561480 6.892669 6.880794 1.371416 1.466793 2.516905 2.607643 2.840502 4.316999 3.838163 0.000000 2.698091 5.516534 2.816457 3.652259 5.507447 3.386311 2.891128 3.980030 6.957244 5.531022 4.120401 3.147230 4.494653 2.515219 2.864972 1.390352 4.291247 1.410028 2.460061 3.888721 0.000000 5.754794 2.755326 6.593606 5.626967 3.681536 7.030268 7.116426 6.046781 2.971403 4.025955 6.754924 7.708027 3.690899 2.887744 2.478979 4.318393 1.394914 4.905694 3.785550 2.476279 5.177858 0.000000 4.914496 4.078120 6.946407 4.757659 4.849009 7.377990 6.417033 4.962080 4.356030 5.206139 7.385682 7.844420 2.388257 2.487313 2.847293 3.854533 2.407014 5.113977 4.282867 1.422708 4.998303 1.400546 0.000000 5.791331 2.715213 2.926177 6.233674 2.844655 3.666342 6.322055 6.793921 4.329126 2.301379 2.663846 4.370133 5.961835 3.517609 2.203056 3.894068 2.743928 2.151448 1.095408 4.715138 3.444288 4.136424 4.916578 0.000000 2.715067 6.570763 2.937264 3.818761 6.461968 3.377918 2.270007 4.071886 8.036875 6.496232 4.452468 2.747031 5.183818 3.506314 3.960889 2.179107 5.386344 2.193350 3.448416 4.784865 1.096510 6.250760 5.986230 4.340113 0.000000 6.824664 2.823347 7.466406 6.601595 3.835946 7.869930 8.202658 7.057673 2.414931 4.225000 7.465682 8.657314 4.563999 3.981948 3.462411 5.410703 2.160715 5.865518 4.653930 3.468056 6.236493 1.094475 2.178091 4.816733 7.316648 0.000000 5.542024 4.908938 8.030063 5.256675 5.706693 8.435474 7.113189 5.345484 4.885560 6.107092 8.475483 8.886443 2.586384 3.474092 3.942257 4.756083 3.396776 6.186883 5.377693 2.167403 5.982507 2.157527 1.095129 5.991754 6.924996 2.499812 0.000000 2.515268 6.748206 6.971063 2.972001 7.282864 7.465871 4.068738 1.758609 7.471761 7.419195 7.981268 7.203496 1.032530 2.803586 4.231125 2.918284 4.897732 5.216115 5.252368 2.135473 4.250191 4.582320 3.356357 6.276567 4.755308 5.514461 3.613334 0.000000 4.118933 6.520874 8.062482 4.008364 7.170484 8.492164 5.718884 3.461760 6.874529 7.465414 8.868920 8.543819 1.019074 3.404056 4.571544 4.121938 4.724572 6.206537 5.872134 2.056760 5.506746 3.929878 2.532315 6.765586 6.197451 4.619750 2.275819 1.749595 0.000000 2.355193 8.230533 7.066539 1.002463 7.956991 6.752173 3.029595 3.050639 9.186646 8.978580 8.445280 7.187091 3.941600 4.361910 5.608521 3.696597 6.543368 5.684049 6.172901 4.431781 4.482000 6.534930 5.583956 7.212949 4.471671 7.479843 5.963534 3.474574 4.493849 0.000000 8.162848 2.365325 5.718103 7.933919 1.002028 5.585577 8.891986 9.181088 3.150209 2.926502 5.139333 7.320309 7.628888 5.585578 4.243649 6.377747 3.660041 5.138129 4.011231 6.276552 6.245613 4.576774 5.803096 3.302459 7.151456 4.608935 6.636725 8.260876 8.158435 8.876999 0.000000 6.549976 6.928714 2.364498 6.886628 6.045124 1.001695 6.009131 8.063776 8.497868 6.521709 3.110160 3.015554 8.514408 6.226617 5.707121 5.513474 6.751046 3.642006 4.462049 7.651816 4.268030 7.997144 8.375450 4.464822 4.101600 8.811564 9.435007 8.404538 9.475326 7.540172 6.207381 0.000000 C10H9NO9S3 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 0 374.3032999999999 AuxInfo=1/0/N:23,22,19,21,18,15,20,17,16,14,13,6,11,12,5,9,10,4,7,8,3,2,1/E:(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1,19.1,20.1/rA:32SSSOOOO1O1O1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;;s14;s1s14;s2s15;s3;s15s18;s13s14;s16s18;s17;s20s22;s19;s21;s22;s23;s13;s13;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2291158 0.1729283 0.1073400 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= 14196 NPrTT= 71383 LenC2= 11630 LenP2D= 35347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.26D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 258 258 258 258 258 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2308.90395327926 -2309.13092354310 -0.226970263838 -2302.77181385522 6.359109687874 -2309.00146467256 -6.229650817341 -2306.43990137501 2.561563297557 -2310.22848622416 -3.788584849152 -2310.01247226662 0.216013957537 -2310.27057795811 -0.258105691484 -2310.35584194509 -0.085263986982 -2310.36572188890 -0.009879943816 -2310.36826200718 -0.002540118270 -2310.36865336973 -0.000391362557 -2310.36877631421 -0.000122944479 -2310.36879107489 -0.000014760675 -2310.36879587768 -0.000004802799 -2310.36879715211 -0.000001274427 -2310.36902200663 -0.000224854519 -2310.36902029158 0.000001715051 -2310.36902223769 -0.000001946108 -2310.36902231887 -0.000000081181 -2310.36902258730 -0.000000268431 -2310.36902259419 -0.000000006886 -2310.36902259544 -0.000000001255 -2310.36902259559 -0.000000000146 -2310.36902259564 -0.000000000053 -2310.36902259565 -0.000000000013 -2310.36902260 26 2.302408742262e+03 -1.052031881396e+04 3.372728586496e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680098. IVT= 244270 IEndB= 244270 NGot= 939524096 MDV= 250017071 LenX= 250017071 LenY= 249942646 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= 37128 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699445679. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.72D-14 1.01D-09 XBig12= 1.17D+03 1.61D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.72D-14 1.01D-09 XBig12= 7.10D+02 4.81D+00. 96 vectors produced by pass 2 Test12= 1.72D-14 1.01D-09 XBig12= 2.55D+00 2.08D-01. 96 vectors produced by pass 3 Test12= 1.72D-14 1.01D-09 XBig12= 6.44D-03 8.37D-03. 94 vectors produced by pass 4 Test12= 1.72D-14 1.01D-09 XBig12= 2.39D-06 9.17D-05. 32 vectors produced by pass 5 Test12= 1.72D-14 1.01D-09 XBig12= 2.97D-10 1.18D-06. 3 vectors produced by pass 6 Test12= 1.72D-14 1.01D-09 XBig12= 3.98D-14 2.07D-08. 1 vectors produced by pass 7 Test12= 1.72D-14 1.01D-09 XBig12= 2.86D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 514 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.319 3.479 288.134 3.990 2.477 137.709 735.988 -8.901 692.346 23.780 -14.021 367.047 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3318.800S 2017-06-16T13:13:01.000+02:00 -88.36265 -88.34193 -88.33719 -18.84438 -18.82672 -18.82535 -18.82168 -18.81569 -18.80552 -18.80455 -18.79940 -18.79813 -14.05129 -10.02070 -10.01905 -10.00326 -10.00161 -9.99764 -9.98591 -9.98314 -9.97641 -9.96533 -9.95418 -7.95289 -7.93240 -7.92748 -5.97251 -5.97179 -5.96984 -5.95196 -5.95107 -5.94958 -5.94706 -5.94605 -5.94475 -1.04726 -1.02484 -1.01847 -0.96157 -0.94332 -0.93785 -0.93154 -0.92194 -0.91477 -0.89966 -0.86345 -0.81988 -0.78034 -0.75132 -0.73633 -0.69170 -0.68583 -0.65886 -0.63286 -0.60951 -0.58466 -0.55061 -0.53679 -0.52521 -0.51920 -0.50123 -0.49785 -0.49679 -0.49109 -0.47930 -0.47217 -0.45492 -0.44968 -0.43725 -0.43008 -0.42681 -0.42041 -0.41422 -0.41024 -0.39692 -0.38566 -0.38096 -0.37447 -0.37116 -0.34500 -0.32676 -0.31631 -0.31017 -0.30539 -0.30418 -0.30017 -0.29751 -0.29261 -0.28974 -0.28822 -0.28593 -0.28212 -0.27989 -0.27744 -0.27095 -0.26547 -0.26083 -0.22454 -0.16413 -0.14690 -0.13468 -0.13252 -0.11447 -0.10160 -0.08948 -0.07095 -0.05217 -0.04485 -0.03153 -0.02630 -0.01360 -0.00553 -0.00133 0.00532 0.01638 0.03437 0.03863 0.03955 0.07309 0.08378 0.11016 0.11789 0.13617 0.14388 0.14785 0.16498 0.18686 0.19333 0.20219 0.20956 0.22142 0.22752 0.23170 0.25128 0.26261 0.27993 0.28486 0.29974 0.30285 0.30686 0.31405 0.31980 0.32823 0.33178 0.34004 0.35358 0.35597 0.36015 0.36641 0.37453 0.38103 0.39022 0.39388 0.40417 0.40801 0.42257 0.42303 0.44201 0.45493 0.46753 0.47812 0.49474 0.49532 0.50243 0.52037 0.52838 0.53837 0.54494 0.54839 0.56645 0.57027 0.57580 0.57864 0.58064 0.58439 0.59174 0.59830 0.60928 0.62423 0.62811 0.65143 0.66275 0.67096 0.68130 0.69195 0.70463 0.70908 0.71395 0.72519 0.74032 0.74828 0.75969 0.76356 0.76416 0.77087 0.77229 0.78797 0.79041 0.80321 0.80440 0.81787 0.82172 0.83177 0.85092 0.85465 0.86263 0.87881 0.89276 0.90948 0.93892 0.94410 0.95405 0.97278 0.99139 1.04293 1.04930 1.06567 1.08340 1.10765 1.12842 1.13808 1.15851 1.18411 1.21277 1.25464 1.26619 1.28579 1.33604 1.34268 1.37648 1.40730 1.41328 1.43137 1.47489 1.57232 1.59412 1.60349 4.97069 4.99258 5.00437 5.02466 5.02995 5.04036 5.05216 5.08129 5.10338 7.24297 7.33063 7.38247 22.20587 22.43432 22.52301 22.55488 22.56460 22.62985 22.65220 22.67861 22.73005 22.74763 31.47210 41.32167 41.33504 41.34179 41.38257 41.39750 41.40150 41.42349 41.42939 41.44419 191.46829 191.57016 191.63010 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 32 S S S O O O O O O O O O N C C C C C C C C C C H H H H H H H H H 0.964462 0.966240 0.991313 -0.542871 -0.555634 -0.560979 -0.466108 -0.501805 -0.494920 -0.487730 -0.474584 -0.482827 -0.685494 0.377480 0.631729 -0.210840 -0.415169 -0.112622 -0.399486 0.353677 -0.266345 -0.245160 -0.452937 0.330227 0.343098 0.297438 0.237824 0.365779 0.325494 0.394784 0.386332 0.389632 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S S O O O O O O O O O N C C C C C C C C C C 0.964462 0.966240 0.991313 -0.148087 -0.169302 -0.171347 -0.466108 -0.501805 -0.494920 -0.487730 -0.474584 -0.482827 0.005780 0.377480 0.631729 -0.210840 -0.415169 -0.112622 -0.069258 0.353677 0.076753 0.052278 -0.215112 0.00000 -1.20596171e+00 -2.20510962e+00 1.36342127e+00 3.08318520e+02 3.47925070e+00 2.88134238e+02 3.99002574e+00 2.47727645e+00 1.37708699e+02 -5.3936 -3.6896 -0.0019 -0.0010 0.0019 2.4948 10.8878 26.9452 39.2669 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0330 26.9443 39.2458 54.1350 70.8588 77.3251 89.0877 120.7009 128.2565 143.7886 163.2198 169.9862 175.3410 184.5904 191.1106 201.3378 208.3200 230.9892 241.6874 253.4217 264.0161 283.4885 288.6267 291.0561 301.1775 323.1185 331.0387 344.2336 353.0025 362.7964 394.6310 410.3014 430.3473 440.1938 477.7323 500.0286 518.8613 529.4750 541.8512 552.8822 559.6516 582.5338 596.3768 631.5934 642.0346 657.5964 733.0513 793.0852 800.5969 823.2309 826.3990 837.5521 840.0453 856.3721 902.8436 915.4644 948.1594 956.6770 961.7877 975.9816 978.4490 1024.1121 1046.0551 1048.2062 1059.3440 1106.4014 1131.6352 1162.1213 1187.9611 1207.0903 1316.7134 1339.0762 1382.8028 1384.3087 1419.8291 1465.0072 1519.1407 1578.7857 1585.6410 1611.3811 1705.4356 3133.2365 3141.2936 3144.1165 3164.5803 3278.4289 3470.0728 3473.8983 3480.7104 3606.9412 9.5346 9.1982 9.7463 8.7343 10.4137 7.1792 6.9605 9.5303 8.2456 4.7308 3.1766 5.1924 2.2571 3.1900 4.3573 3.4330 3.8474 3.3227 3.2591 4.1838 5.6194 5.0760 5.0760 3.9645 6.3413 4.5075 8.3563 6.7642 9.1304 6.9266 10.5872 10.5307 8.6067 6.4496 4.5889 5.6099 3.5924 1.7509 8.0713 9.1671 8.3486 4.5397 6.8549 5.1642 7.0184 2.9549 6.4985 6.7009 1.2521 10.2033 12.5461 1.9969 6.0232 2.4341 3.9873 1.7228 2.3887 10.3044 7.2049 16.8133 1.3678 2.9384 1.1681 1.1682 1.1609 2.0578 4.2986 1.5148 1.5093 1.7662 1.7581 3.3415 3.2715 2.8853 3.2179 5.0893 5.9357 7.1665 6.7730 7.2749 1.1345 1.0925 1.0937 1.0888 1.0966 1.0691 1.0662 1.0661 1.0662 1.0863 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