Gaussian 09 GINC-KIMIK2022 CBGUSER 000036826 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.27059999999983 0 1 AuxInfo=1/0/N:17,18,9,10,7,8,15,16,13,14,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:36SSO1O1NNCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s3s6;s4s6;s1s11;s2s12s13;s1;s2s15;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8185.inp" -scrdir="/scratch/" chk=000036826.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 000036826 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 32 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R34 R35 R36 R37 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 15 15 15 16 16 17 17 17 18 18 18 13 15 14 16 11 12 7 9 10 8 11 12 8 19 20 21 22 17 23 24 18 25 26 13 14 14 16 27 28 29 30 31 32 33 34 35 36 1.7009 1.8202 1.701 1.82 1.2198 1.2198 1.4572 1.4641 1.4643 1.4496 1.373 1.3728 1.5217 1.0984 1.0955 1.0963 1.0927 1.5194 1.0948 1.0974 1.5193 1.0928 1.097 1.4764 1.4768 1.3324 1.524 1.0952 1.0961 1.0951 1.096 1.0944 1.0955 1.096 1.0943 1.0955 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 13 14 7 7 9 8 8 11 5 5 5 8 8 19 6 6 6 7 7 21 5 5 5 17 17 23 5 5 5 18 18 25 3 3 6 4 4 6 1 1 11 2 2 12 1 1 1 16 16 27 2 2 2 15 15 29 9 9 9 31 31 32 10 10 10 34 34 35 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 9 10 10 11 12 12 8 19 20 19 20 20 7 21 22 21 22 22 17 23 24 23 24 24 18 25 26 25 26 26 6 13 13 6 14 14 11 14 14 12 13 13 16 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 100.8753 100.8795 110.6494 110.6535 110.2548 123.8654 124.5288 111.6016 110.3405 111.476 111.3294 110.045 106.423 107.0568 111.2276 108.6119 104.7028 110.5997 112.5508 108.9182 111.1873 110.6202 111.9249 105.6566 109.5755 107.6272 111.1784 111.4404 112.1558 103.8034 110.0251 107.8729 128.8652 125.449 105.6857 129.0027 125.3512 105.6453 121.7982 129.6937 108.5026 121.7902 129.6494 108.5563 112.5553 107.0258 109.4334 109.1887 111.4132 106.9764 112.548 107.0268 109.4383 109.1889 111.4174 106.9735 112.5167 111.8431 109.4782 109.0955 106.4122 107.2179 112.477 111.8066 109.5943 108.9861 106.4307 107.2769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 15 15 13 13 13 16 16 14 14 14 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 12 12 12 8 8 12 12 8 8 11 11 5 5 5 19 19 19 20 20 20 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 6 6 4 4 6 6 1 1 11 11 1 1 1 27 27 27 28 28 28 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 13 13 15 15 15 14 14 16 16 16 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 11 14 16 27 28 12 13 15 29 30 8 19 20 8 19 20 17 23 24 17 23 24 18 25 26 18 25 26 7 21 22 7 21 22 3 13 3 13 4 14 4 14 6 21 22 6 21 22 6 21 22 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 14 1 14 2 13 2 13 2 12 2 12 2 29 30 2 29 30 2 29 30 -166.8526 14.1014 -48.2751 -168.2357 76.1794 -166.6629 14.1657 -48.3364 -168.2936 76.122 -179.9972 57.4093 -62.0631 57.494 -65.0995 175.4281 57.2588 174.3302 -65.6547 179.9998 -62.9288 57.0863 -177.2646 -61.9843 59.0746 59.9967 175.2771 -63.664 -91.8778 30.066 146.3012 87.3168 -150.7395 -34.5043 0.1021 179.9944 -179.1842 0.7081 0.1795 -179.5223 179.4601 -0.2417 178.7915 58.0095 -64.0717 -57.7801 -178.562 59.3568 57.8817 -62.9003 175.0185 -75.1397 48.0699 166.7576 164.8011 -71.9893 46.6984 49.1145 172.3241 -68.9882 -74.9009 48.1074 166.9214 165.1748 -71.8169 46.9971 49.9663 172.9746 -68.2114 -0.2732 178.9528 179.8298 -0.9443 0.5756 179.9026 -179.7085 -0.3815 -0.7909 179.952 -179.9359 0.807 70.3641 -170.9373 -52.9977 -170.9341 -52.2355 65.7041 -52.9935 65.7051 -176.3554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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 36 36 36 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= 11628 NPrTT= 57046 LenC2= 9887 LenP2D= 30732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 8.16D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00306 0.00495 0.00527 0.00662 0.00832 0.00899 0.00941 0.00977 0.01427 0.01598 0.01750 0.01990 0.02047 0.02155 0.03319 0.03677 0.04247 0.04326 0.04468 0.04722 0.04773 0.05083 0.05484 0.05546 0.05549 0.05598 0.05603 0.05632 0.05702 0.05731 0.05773 0.06263 0.09069 0.09534 0.09589 0.09698 0.10400 0.11067 0.11662 0.12700 0.12790 0.12852 0.12965 0.13190 0.15810 0.15945 0.16023 0.16047 0.16171 0.16326 0.18355 0.18985 0.19996 0.20471 0.21086 0.21375 0.23317 0.23807 0.24524 0.24628 0.24990 0.24997 0.25011 0.25034 0.25072 0.28332 0.28846 0.29322 0.30622 0.30958 0.31404 0.33197 0.33871 0.34013 0.34067 0.34108 0.34124 0.34133 0.34143 0.34164 0.34197 0.34208 0.34225 0.34238 0.34299 0.34315 0.34420 0.34522 0.34827 0.34951 0.35314 0.36147 0.37304 0.38232 0.39962 0.43343 0.45110 0.49122 0.57624 0.95413 0.96417 RFO step: Lambda=-1.58414520D-07. 1 2 0.00112566 0.00000080 0.00000051 0.00000009 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 R34 R35 R36 R37 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.38836 3.59215 3.38823 3.59272 2.37326 2.37241 2.79445 2.80863 2.81147 2.78053 2.68251 2.68443 2.92825 2.10897 2.08636 2.08476 2.08570 2.91147 2.08862 2.11570 2.91137 2.09064 2.11564 2.84372 2.84361 2.59219 2.90121 2.08505 2.08061 2.08516 2.08047 2.08851 2.08616 2.09038 2.08826 2.08597 2.09026 1.71066 1.71420 1.98886 1.97214 1.98775 2.17526 2.17849 1.92935 1.92457 1.96035 1.91269 1.90544 1.88982 1.86894 1.96268 1.90393 1.86925 1.90132 1.92711 1.89841 1.96792 1.87841 1.94518 1.89503 1.91629 1.85655 1.97378 1.88081 1.94136 1.89443 1.91545 1.85312 2.19215 2.23946 1.85153 2.19242 2.23950 1.85127 2.10651 2.27985 1.89645 2.10415 2.28264 1.89614 1.99171 1.80624 1.88479 1.92199 1.94676 1.90601 1.99198 1.80548 1.88578 1.92185 1.94658 1.90578 1.95353 1.92162 1.92832 1.88194 1.87851 1.89822 1.95379 1.92195 1.92683 1.88312 1.87795 1.89855 -2.90665 0.20191 -0.84722 -2.93585 1.32806 -2.93421 0.17990 -0.82560 -2.91371 1.35040 -2.44162 1.71206 -0.36297 1.53665 -0.59285 -2.66788 1.27882 -2.91490 -0.88560 -2.70701 -0.61754 1.41176 -2.65809 -0.56418 1.46032 1.31964 -2.86963 -0.84514 -1.36270 0.74862 2.80047 1.76440 -2.40746 -0.35562 -0.01332 3.13768 3.14097 0.00879 0.00546 -3.13505 3.13432 -0.00619 -3.08800 1.08237 -1.00133 -0.92638 -3.03920 1.16029 1.10266 -1.01016 -3.09385 -1.05543 1.03754 3.13458 -3.13527 -1.04230 1.05474 1.12483 -3.06539 -0.96835 -1.07664 1.01821 3.11492 3.12045 -1.06789 1.02883 1.10226 -3.08608 -0.98936 -0.02489 -3.14003 3.10694 -0.00819 -0.02002 -3.13965 3.12045 0.00082 0.05945 -3.10712 -3.11212 0.00450 1.26892 -2.99296 -0.87432 -2.99208 -0.97078 1.14787 -0.87292 1.14838 -3.01616 -0.00004 -0.00001 -0.00002 -0.00001 0.00009 0.00007 0.00006 0.00006 0.00007 0.00002 -0.00002 0.00003 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 0.00005 0.00004 0.00008 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00004 -0.00001 -0.00001 0.00002 -0.00006 0.00002 0.00000 0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00031 0.00052 -0.00047 -0.00031 0.00039 0.00055 -0.00024 -0.00042 -0.00047 -0.00065 -0.00013 -0.00009 -0.00014 -0.00009 -0.00005 -0.00010 -0.00012 -0.00009 -0.00013 3.38811 3.59220 3.38804 3.59276 2.37328 2.37242 2.79469 2.80881 2.81167 2.78054 2.68242 2.68444 2.92819 2.10900 2.08634 2.08477 2.08571 2.91142 2.08861 2.11571 2.91141 2.09063 2.11567 2.84388 2.84373 2.59230 2.90120 2.08506 2.08063 2.08517 2.08049 2.08851 2.08617 2.09040 2.08826 2.08599 2.09024 1.71068 1.71418 1.98867 1.97183 1.98764 2.17526 2.17845 1.92940 1.92434 1.96029 1.91266 1.90547 1.89008 1.86900 1.96280 1.90397 1.86922 1.90140 1.92697 1.89835 1.96788 1.87839 1.94513 1.89501 1.91634 1.85664 1.97381 1.88060 1.94138 1.89438 1.91559 1.85319 2.19220 2.23941 1.85154 2.19241 2.23950 1.85127 2.10646 2.27993 1.89642 2.10419 2.28262 1.89610 1.99173 1.80624 1.88478 1.92202 1.94673 1.90598 1.99201 1.80549 1.88578 1.92186 1.94657 1.90574 1.95365 1.92148 1.92824 1.88201 1.87854 1.89824 1.95387 1.92184 1.92680 1.88318 1.87793 1.89856 -2.90641 0.20190 -0.84703 -2.93572 1.32822 -2.93374 0.18017 -0.82570 -2.91384 1.35031 -2.44243 1.71143 -0.36361 1.53650 -0.59282 -2.66787 1.27802 -2.91576 -0.88639 -2.70857 -0.61917 1.41020 -2.65904 -0.56532 1.45915 1.31939 -2.87008 -0.84561 -1.36180 0.74972 2.80149 1.76522 -2.40645 -0.35468 -0.01263 3.13745 -3.14144 0.00863 0.00615 -3.13519 3.13494 -0.00641 -3.08742 1.08277 -1.00081 -0.92602 -3.03901 1.16060 1.10325 -1.00974 -3.09332 -1.05643 1.03660 3.13352 -3.13621 -1.04318 1.05375 1.12377 -3.06639 -0.96946 -1.07775 1.01716 3.11379 3.11962 -1.06866 1.02798 1.10130 -3.08697 -0.99034 -0.02554 -3.14047 3.10726 -0.00767 -0.02049 -3.13996 3.12085 0.00137 0.05921 -3.10754 -3.11259 0.00385 1.26879 -2.99306 -0.87445 -2.99217 -0.97083 1.14777 -0.87305 1.14829 -3.01629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000020 0.005212 0.001126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.104717e-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 R34 R35 R36 R37 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 15 15 15 16 16 17 17 17 18 18 18 13 15 14 16 11 12 7 9 10 8 11 12 8 19 20 21 22 17 23 24 18 25 26 13 14 14 16 27 28 29 30 31 32 33 34 35 36 1.793 1.9009 1.793 1.9012 1.2559 1.2554 1.4788 1.4863 1.4878 1.4714 1.4195 1.4205 1.5496 1.116 1.1041 1.1032 1.1037 1.5407 1.1053 1.1196 1.5406 1.1063 1.1195 1.5048 1.5048 1.3717 1.5353 1.1034 1.101 1.1034 1.1009 1.1052 1.1039 1.1062 1.1051 1.1039 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 13 14 7 7 9 8 8 11 5 5 5 8 8 19 6 6 6 7 7 21 5 5 5 17 17 23 5 5 5 18 18 25 3 3 6 4 4 6 1 1 11 2 2 12 1 1 1 16 16 27 2 2 2 15 15 29 9 9 9 31 31 32 10 10 10 34 34 35 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 9 10 10 11 12 12 8 19 20 19 20 20 7 21 22 21 22 22 17 23 24 23 24 24 18 25 26 25 26 26 6 13 13 6 14 14 11 14 14 12 13 13 16 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 98.0137 98.2164 113.9531 112.9955 113.8899 124.6334 124.8185 110.5438 110.2699 112.3196 109.589 109.1738 108.2785 107.0822 112.4531 109.0874 107.1001 108.9374 110.4153 108.7709 112.7534 107.6247 111.4508 108.5774 109.7954 106.3727 113.0893 107.7623 111.2319 108.5431 109.747 106.176 125.601 128.3118 106.0847 125.6162 128.3139 106.0698 120.6943 130.6258 108.6584 120.5589 130.7854 108.6408 114.1166 103.4898 107.9902 110.1221 111.5411 109.2063 114.132 103.4464 108.0475 110.1139 111.5309 109.193 111.929 110.1009 110.4847 107.827 107.6306 108.7597 111.9437 110.1195 110.3991 107.8948 107.5986 108.779 -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 = -0.0001|-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|-DE/DX = 0.0|-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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 15 15 13 13 13 16 16 14 14 14 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 12 12 12 8 8 12 12 8 8 11 11 5 5 5 19 19 19 20 20 20 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 6 6 4 4 6 6 1 1 11 11 1 1 1 27 27 27 28 28 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 13 13 15 15 15 14 14 16 16 16 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 11 14 16 27 28 12 13 15 29 30 8 19 20 8 19 20 17 23 24 17 23 24 18 25 26 18 25 26 7 21 22 7 21 22 3 13 3 13 4 14 4 14 6 21 22 6 21 22 6 21 22 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 14 1 14 2 13 2 13 2 12 2 12 2 29 30 2 29 30 2 29 -166.5388 11.5686 -48.542 -168.2121 76.092 -168.1179 10.3077 -47.3032 -166.9432 77.3725 -139.8946 98.094 -20.7964 88.0437 -33.9677 -152.8581 73.2711 -167.0112 -50.7409 -155.1004 -35.3826 80.8877 -152.2975 -32.3251 83.6699 75.6098 -164.4179 -48.4228 -78.0769 42.8928 160.4549 101.0929 -137.9374 -20.3753 -0.7633 179.7761 -180.0355 0.5039 0.313 -179.6251 179.5835 -0.3545 -176.9293 62.015 -57.3717 -53.0779 -174.1335 66.4797 63.1777 -57.8779 -177.2647 -60.4716 59.4464 179.5983 -179.6377 -59.7196 60.4323 64.4479 -175.6341 -55.4821 -61.6868 58.3389 178.472 178.7887 -61.1855 58.9476 63.1551 -176.8191 -56.686 -1.4264 -179.9104 178.0147 -0.4693 -1.1469 -179.8889 178.7889 0.0469 3.4062 -178.0246 -178.3115 0.2578 72.7038 -171.4842 -50.0947 -171.4337 -55.6217 65.7678 -50.0148 65.7972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 268.27059999999983 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74102 1.22737 0.97760 1.00673 1.08677 0.82688 1.78956 1.79794 1.81023 0.21172 0.21061 0.20849 0.59502 0.70087 0.85812 0.20479 0.49401 0.85230 0.74102 1.22737 0.97758 1.00675 1.08661 0.82681 1.79237 1.79785 1.80752 0.21125 0.21062 0.20896 0.63116 0.69994 0.82298 0.28807 0.49393 0.77056 1.13247 0.85918 0.97629 0.84248 1.30364 1.08050 1.01247 0.40447 0.22556 0.33630 1.13247 0.85918 0.97603 0.84247 1.29452 1.07467 1.02815 0.39828 0.22039 0.35082 1.15940 0.83083 0.83612 0.74609 0.90910 1.05864 1.05786 0.04454 0.19350 0.20267 1.15909 0.83100 0.82698 0.65182 0.99929 1.00057 1.14395 0.12538 0.03739 0.38436 1.17425 0.81414 0.73405 0.61293 0.81191 0.96097 0.89648 0.00686 0.21779 0.12128 1.17423 0.81417 0.73334 0.65374 0.75129 0.99175 0.92947 0.04191 0.17714 0.13637 1.17427 0.81421 0.73415 0.59347 0.91004 0.90501 0.84539 0.15718 0.10095 0.09223 1.17426 0.81422 0.73416 0.59784 0.90175 0.83182 0.93077 0.07129 0.09657 0.16563 1.17441 0.81393 0.79670 0.12082 0.90373 0.86845 0.77608 0.10562 0.10365 0.14331 1.17440 0.81392 0.79664 0.11843 0.90654 0.86911 0.77286 0.10239 0.10351 0.14162 1.17413 0.81384 0.73118 0.70732 0.90102 0.93484 0.86176 0.05165 -0.07027 0.24660 1.17413 0.81384 0.73122 0.70691 0.89972 0.93578 0.86235 0.06038 -0.06467 0.23323 1.17422 0.81425 0.71720 0.75372 0.87461 0.88934 0.92748 0.16487 0.13921 0.21649 1.17422 0.81425 0.71722 0.75359 0.89232 0.88263 0.91650 0.21302 0.13126 0.17632 1.17420 0.81431 0.72549 0.68497 0.92189 0.88464 0.92422 0.22875 0.15267 0.23125 1.17420 0.81431 0.72524 0.68189 0.87860 0.93025 0.92139 0.13866 0.24571 0.23451 0.51934 0.27267 0.52079 0.22847 0.51057 0.23411 0.51837 0.23217 0.52254 0.24628 0.52072 0.29581 0.52545 0.25762 0.51973 0.28701 0.51002 0.21717 0.50873 0.19216 0.51005 0.21697 0.50882 0.19257 0.51808 0.25819 0.51126 0.25044 0.51451 0.26556 0.51793 0.25899 0.51154 0.25266 0.51454 0.26763 2.7704 -0.4962 1.4522 3.1670 -86.8718 -140.7651 -120.8534 2.2302 2.3390 7.0826 29.2917 -24.6017 -4.6900 2.2302 2.3390 7.0826 62.1339 3.6359 -19.2819 -55.6936 -6.6783 27.9748 -34.7613 -5.5808 -1.8612 -1.9656 -7136.7235 -1451.5747 -639.2781 17.2223 37.2617 -9.2578 37.8279 -12.8677 14.2066 -1638.0846 -1451.6865 -341.9946 25.4696 -0.0337 -7.7193 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 0 0 0 0 268.27059999999983 AuxInfo=1/0/N:17,18,9,10,7,8,15,16,13,14,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:36SSO1O1NNCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s3s6;s4s6;s1s11;s2s12s13;s1;s2s15;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.711308 0.000000 3.246853 5.289054 0.000000 5.287415 3.243307 4.698996 0.000000 7.452572 7.537575 4.673335 4.876344 0.000000 4.044296 4.044128 2.380728 2.381418 3.798062 0.000000 6.042594 6.196095 3.492855 3.860215 1.478762 2.511520 0.000000 5.393540 5.394422 2.992884 2.997643 2.485073 1.471391 1.549563 0.000000 8.143327 8.671553 5.208615 6.235518 1.486262 4.909630 2.486020 3.719845 0.000000 8.382463 7.828369 5.884062 4.860670 1.487764 4.510881 2.473684 3.255161 2.492671 0.000000 2.869529 4.109993 1.255873 3.541608 4.653610 1.419523 3.310682 2.560102 5.476166 5.622698 0.000000 4.109137 2.867505 3.542119 1.255426 4.757301 1.420541 3.509312 2.563165 5.987102 5.115411 2.334148 0.000000 1.793045 2.882635 2.486959 3.553476 5.948913 2.337357 4.534667 3.768374 6.831868 6.744294 1.504833 2.337846 0.000000 2.880897 1.792975 3.554167 2.486535 5.996151 2.337883 4.620570 3.769716 7.078222 6.501791 2.338151 1.504775 1.371727 0.000000 1.900885 2.891045 4.932132 5.495951 8.724056 5.043974 7.294494 6.501798 9.592692 9.438178 4.235878 4.567275 2.789031 3.081694 0.000000 2.890537 1.901183 5.506556 4.937330 8.626175 5.054506 7.184253 6.512948 9.567873 9.138516 4.576933 4.242532 3.088643 2.793486 1.535254 0.000000 7.938401 9.075829 4.791905 6.916310 2.520704 5.152016 3.152048 4.059886 1.540682 3.818707 5.391279 6.437028 6.847643 7.358608 9.560800 9.776712 0.000000 9.635551 9.056910 6.983882 5.943263 2.526808 5.675440 3.795340 4.295851 3.186657 1.540633 6.804644 6.295291 7.987849 7.738133 10.688282 10.451216 4.310550 0.000000 6.088822 5.791979 4.032671 3.503176 2.164656 2.716422 1.116020 2.186916 3.096072 2.601059 3.599905 3.316011 4.539664 4.409023 7.169537 6.834483 4.027048 4.108195 0.000000 5.653046 6.428208 2.929461 4.563679 2.121417 2.775331 1.104052 2.166382 2.509816 3.376149 3.079516 3.947325 4.380411 4.770709 7.109764 7.138879 2.751319 4.632615 1.785581 0.000000 5.572733 6.074648 2.811201 3.895532 2.740548 2.108006 2.174346 1.103205 3.769000 3.743876 2.762367 3.352469 4.128660 4.378654 6.822272 7.062029 3.720335 4.511558 3.091940 2.470718 0.000000 6.103940 5.475206 4.005124 2.600458 2.726545 2.082833 2.193732 1.103704 4.159521 2.994136 3.401944 2.638734 4.381547 4.061063 6.972488 6.849255 4.721371 3.863979 2.570192 3.088277 1.794113 0.000000 9.214176 9.571072 6.259488 6.942858 2.103641 5.828511 3.401863 4.536458 1.105251 2.548825 6.499995 6.837531 7.854018 8.019690 10.626609 10.563112 2.163395 2.741836 3.920728 3.588464 4.556454 4.779301 0.000000 8.108121 8.647189 5.389576 6.419501 2.163210 5.153382 2.712952 4.181728 1.119579 2.954374 5.626684 6.142371 6.872041 7.125204 9.554762 9.438508 2.189860 3.898942 2.988776 2.550199 4.420936 4.696522 1.781194 0.000000 7.945884 6.996391 5.742322 3.910431 2.107519 3.990291 2.512647 2.889592 3.406777 1.106319 5.259441 4.346201 6.224198 5.794608 8.820614 8.435517 4.617210 2.163693 2.428816 3.582905 3.580069 2.343580 3.622555 3.800557 0.000000 8.803929 8.165674 6.446711 5.334605 2.161764 5.118151 2.955348 4.029820 2.697973 1.119549 6.170486 5.620520 7.205958 6.935110 9.842762 9.424697 4.207317 2.189168 2.740854 3.720483 4.636142 3.861473 2.661218 2.754746 1.779730 0.000000 2.410246 3.858246 5.641650 6.574373 9.638312 6.034403 8.196000 7.479896 10.419820 10.409015 5.104398 5.631399 3.719269 4.142496 1.103362 2.177134 10.315218 11.685060 8.071097 7.915571 7.759365 8.010819 11.477900 10.329675 9.832794 10.778562 0.000000 2.473538 3.025969 5.162154 5.489770 8.922463 5.146946 7.554709 6.564168 9.882636 9.607480 4.442663 4.632382 3.091910 3.253224 1.101011 2.193286 9.818051 10.755269 7.519800 7.458653 6.796423 6.935529 10.883492 9.962640 8.938699 10.115238 1.796917 0.000000 3.857841 2.409911 6.580848 5.641352 9.620709 6.038846 8.196123 7.485182 10.605655 10.053114 5.636460 5.105678 4.146200 3.720028 2.177074 1.103421 10.852829 11.344601 7.804212 8.202469 8.048392 7.733803 11.582227 10.475200 9.293195 10.327674 2.489655 2.574860 0.000000 3.025859 2.474561 5.521026 5.189420 8.507666 5.184853 7.042648 6.603777 9.337504 9.034774 4.663103 4.471317 3.273481 3.110489 2.193102 1.100937 9.586987 10.429944 6.597448 6.914270 7.220818 7.025016 10.347582 9.083886 8.401890 9.203500 2.574569 3.109823 1.796756 0.000000 6.945562 8.376651 3.814020 6.530392 2.817203 4.532641 2.897080 3.681306 2.206119 4.270763 4.536705 5.878141 5.980166 6.630478 8.629594 8.927799 1.105192 5.008913 3.797494 2.183202 3.309907 4.542162 3.100378 2.582647 4.880433 4.683024 9.337267 8.917989 10.017859 8.730658 0.000000 8.270372 9.368633 5.041271 7.078286 2.780877 5.340781 3.575956 4.132515 2.182077 3.987078 5.645816 6.644152 7.143259 7.631112 9.859903 10.154302 1.103946 4.154509 4.574752 3.370631 3.567186 4.670929 2.497983 3.106249 4.740780 4.596393 10.650450 9.999231 11.214421 10.076556 1.785268 0.000000 8.689478 10.013958 5.594127 7.947936 3.472168 6.162727 4.125218 5.135046 2.188651 4.636819 6.292876 7.446689 7.722577 8.302984 10.378353 10.614592 1.106184 5.029957 4.889231 3.616304 4.804295 5.810647 2.509579 2.503679 5.530969 4.848516 11.072015 10.692460 11.702439 10.354947 1.784842 1.796607 0.000000 10.228314 9.934648 7.402502 6.901726 2.833647 6.385421 4.270495 4.969274 2.948769 2.206160 7.387304 7.143318 8.658295 8.536625 11.409376 11.232900 3.983961 1.105061 4.667904 4.917312 5.053995 4.718313 2.167931 3.676005 3.100883 2.573518 12.369758 11.517668 12.166666 11.157205 4.864435 3.822668 4.503093 0.000000 9.461297 8.950057 6.771729 5.826462 2.779771 5.486995 3.947204 4.071333 3.607831 2.182200 6.611742 6.148225 7.820484 7.595170 10.497282 10.368646 4.422981 1.103850 4.452112 4.787693 4.092333 3.555170 3.292173 4.500687 2.507834 3.106302 11.511759 10.459391 11.252400 10.455550 5.052404 4.018289 5.242385 1.785854 0.000000 10.350097 9.409964 7.873078 6.224599 3.476042 6.346593 4.606422 5.056655 4.158164 2.187467 7.571310 6.766978 8.645999 8.244311 11.270331 10.912241 5.376439 1.106117 4.715057 5.520889 5.393994 4.461085 3.650006 4.724001 2.498497 2.509104 12.291591 11.325258 11.746746 10.897001 6.070776 5.253429 6.050509 1.784317 1.796690 0.000000 0.7102360 0.1541481 0.1312473 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= 221 221 221 222 222 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 57046 LenC2= 9781 LenP2D= 30169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.82D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1522.56267743599 -1522.50074966211 0.061927773879 -1522.86788616632 -0.367136504209 -1522.88147035734 -0.013584191018 -1522.99893335572 -0.117462998381 -1523.00220548792 -0.003272132206 -1523.00238831805 -0.000182830125 -1523.00272097071 -0.000332652664 -1523.00273300093 -0.000012030219 -1523.00280382561 -0.000070824675 -1523.00280406108 -0.000000235472 -1523.00280398716 0.000000073919 -1523.00280413174 -0.000000144578 -1523.00280415371 -0.000000021967 -1523.00280415508 -0.000000001371 -1523.00280415540 -0.000000000320 -1523.00280415543 -0.000000000030 -1523.00280415545 -0.000000000021 -1523.00280416 18 1.519221495619e+03 -6.819219519075e+03 2.160769055774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08995143e+00 -1.95223391e-01 5.71333559e-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 32 33 34 35 36 16 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018523285 0.056356342 -0.008749961 0.015687435 -0.055651156 0.016416067 -0.023443154 0.048156038 -0.020351665 -0.027898497 -0.050220541 0.008359865 -0.001425131 0.001236095 -0.003544043 -0.036850882 0.003819586 -0.009722093 0.006718123 0.006043419 -0.006135522 0.005220353 -0.006868613 -0.005547712 -0.004870676 0.018930091 -0.001394557 -0.013271925 0.002225830 -0.016309693 0.031443280 -0.009679563 0.012003934 0.031995014 0.012413264 0.003639229 -0.011196954 0.005043282 -0.001483305 -0.010640725 -0.005606913 -0.003917747 0.015691259 -0.010230150 0.000885235 0.013943032 0.011024304 0.005712453 -0.001064553 0.006465563 0.011324972 -0.011276010 -0.008375258 0.000033285 0.004625196 -0.010533024 0.009338066 -0.002276001 0.005504625 0.001817697 -0.002428694 0.003711085 -0.002628850 -0.004725536 -0.005106971 -0.002032121 -0.004452441 -0.004344392 -0.005282794 0.000732941 -0.011398501 0.009842102 0.009333544 0.000820900 -0.002425372 0.003574181 -0.010886842 0.009200628 0.001517865 0.006671235 0.000801442 -0.000156313 -0.003572155 -0.002652579 0.002055812 -0.006619642 0.000001376 -0.001463622 0.003594564 0.002333814 0.005982025 0.001578260 0.002375565 0.001099018 0.002148466 -0.005377376 -0.004451341 0.002257538 0.004924699 -0.005310713 0.001065831 0.003823011 0.000711445 0.005734960 -0.001691727 -0.001650641 -0.005707554 -0.003586323 0.056356342 0.014120030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1523.03980887590 -1523.03982288994 -0.000014014048 -1523.03982250747 0.000000382475 -1523.03982293661 -0.000000429143 -1523.03982298692 -0.000000050310 -1523.03982299211 -0.000000005185 -1523.03982299274 -0.000000000637 -1523.03982299283 -0.000000000087 -1523.03982299280 0.000000000034 -1523.03982299 9 1.517398588500e+03 -6.726153607764e+03 2.115530552202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.124602 -88.124434 -18.773898 -18.773432 -14.054557 -13.983382 -10.032408 -10.031921 -9.965871 -9.965776 -9.965052 -9.964551 -9.936202 -9.919644 -9.915619 -9.914640 -9.878597 -9.876017 -7.725357 -7.725186 -5.748383 -5.748209 -5.743479 -5.743333 -5.734817 -5.734636 -0.990665 -0.973027 -0.890599 -0.832733 -0.808984 -0.754341 -0.736837 -0.693534 -0.682010 -0.653508 -0.626594 -0.620939 -0.584030 -0.574356 -0.555314 -0.520481 -0.506123 -0.503344 -0.453507 -0.451673 -0.438220 -0.432521 -0.424991 -0.416560 -0.405927 -0.395212 -0.389863 -0.389343 -0.380663 -0.376783 -0.367115 -0.358279 -0.356785 -0.351100 -0.336168 -0.329078 -0.328769 -0.314201 -0.308921 -0.308288 -0.303653 -0.302615 -0.289152 -0.285118 -0.254590 -0.249142 -0.245217 -0.227892 -0.198353 -0.157343 -0.127410 -0.031328 -0.026892 -0.003565 -0.000781 0.022418 0.033505 0.076489 0.084728 0.088119 0.089793 0.094897 0.103263 0.106198 0.118507 0.127436 0.130526 0.134249 0.138287 0.147244 0.153471 0.154849 0.157721 0.159736 0.175833 0.177306 0.182305 0.184057 0.190176 0.193849 0.195630 0.201848 0.205302 0.217305 0.224414 0.228451 0.237667 0.242979 0.251815 0.254417 0.264441 0.269298 0.272757 0.280198 0.285767 0.295249 0.306378 0.307770 0.309366 0.314969 0.330759 0.332567 0.341164 0.345001 0.355218 0.365014 0.381848 0.390659 0.395666 0.398585 0.407240 0.413184 0.423893 0.427560 0.446192 0.453879 0.459343 0.467718 0.472406 0.483200 0.496091 0.503579 0.521810 0.523203 0.532578 0.553399 0.559197 0.579451 0.595689 0.603589 0.622458 0.656300 0.684698 0.699523 0.726539 0.756281 0.760630 0.773973 0.779242 0.792858 0.823434 0.839165 0.853890 0.873750 0.877601 0.887266 0.898976 0.902940 0.918970 0.932681 0.939324 0.943759 0.969166 0.979374 1.008630 1.026113 1.042771 1.055254 1.067420 1.075469 1.085514 1.097898 1.099595 1.107905 1.115113 1.124693 1.137432 1.151251 1.167627 1.212290 1.221011 1.247969 1.262978 1.294617 1.363782 1.370359 1.488813 1.535256 1.665428 1.694471 5.093421 5.097830 5.099286 5.143104 5.188073 5.224878 7.389964 7.562950 22.290274 22.466125 22.486534 22.501966 22.539221 22.559236 22.563825 22.576020 22.629237 22.648937 22.652237 22.726549 31.492214 31.544716 41.526279 41.540158 191.640732 191.843643 121.095988 121.095992 29.117048 29.117013 22.044209 22.049626 15.956301 15.956325 15.958352 15.956730 15.952654 15.953119 15.957730 15.957981 15.959214 15.959322 15.957107 15.957075 18.393236 18.393225 17.453580 17.453601 17.461203 17.461175 17.473243 17.473253 2.388741 2.663042 2.180373 1.713468 1.724855 1.544536 2.168997 1.579151 1.394479 1.647392 1.885594 1.873728 1.695285 1.656292 1.386875 1.642423 1.576327 1.336415 1.477504 1.139411 1.228655 1.325794 1.158046 1.200818 1.513864 1.721076 1.806658 1.362491 1.345453 1.618288 1.442645 1.692988 1.699367 1.387239 1.219362 1.484611 1.444457 1.200671 1.225779 1.868688 1.175656 1.542818 1.300310 1.223568 1.911786 2.200389 2.094995 2.459959 1.901094 1.702577 2.067572 2.113845 2.011265 2.383299 2.288534 2.031202 2.490780 1.470613 1.196537 1.191321 1.065863 1.350825 1.393218 1.482378 1.211117 1.300840 1.073397 1.712610 1.256106 1.255200 1.379888 1.347793 1.330171 1.196749 0.981027 1.675348 1.052044 1.286961 1.436131 1.169920 1.475390 1.558736 1.621465 1.548703 1.721721 1.417945 1.242696 1.510818 1.366530 1.688991 1.524478 1.948278 1.292202 1.447089 1.615015 1.570290 1.648585 1.507274 1.559182 1.623270 1.802862 1.891967 2.153346 1.781550 1.856556 2.027227 2.060950 1.826526 2.124541 2.388493 2.299533 2.007084 1.830910 2.219986 2.164021 2.074368 2.025338 2.451963 2.808732 2.904446 2.198187 2.728591 2.106247 2.701597 2.016654 2.161754 2.243994 2.392801 2.520062 2.376955 2.634067 2.504505 2.164888 2.399166 2.506478 2.316686 2.473618 2.474199 2.647973 2.780042 2.552165 2.732005 2.659298 2.822969 2.698536 2.945526 2.945944 2.944967 2.834197 2.891351 3.126400 2.886385 3.023602 2.975142 2.944624 2.946434 2.717950 2.734056 2.575740 2.630450 2.759244 2.611849 2.815946 2.714178 2.675357 2.656305 2.749102 2.943503 2.747820 2.694663 2.845151 2.878770 2.780726 3.099835 3.059145 2.859445 3.834912 3.628864 5.165602 5.202430 13.884870 13.838188 13.841037 13.873430 13.878591 13.868055 29.756155 29.866464 57.409832 57.407679 57.412297 57.402441 57.406402 57.399629 57.404211 57.380196 57.381049 57.382736 57.382839 57.397260 80.075346 80.072075 105.843082 105.842992 495.224199 495.447561 1.517398588500D+03 PT4674.600S Thu May 4 20:34:48 2017 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 33 34 35 36 S S O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.400000 0.398643 -0.173344 -0.176982 -0.038753 -0.159825 -0.350667 -0.403393 -0.326898 -0.318307 0.193311 0.200578 -0.352070 -0.352906 -0.671384 -0.671344 -0.742393 -0.744760 0.207987 0.250738 0.255317 0.249462 0.231177 0.183473 0.216932 0.193262 0.272803 0.299104 0.272982 0.298607 0.223726 0.238296 0.219926 0.223077 0.235801 0.217825 0.00000 -13.98338 -10.03241 -10.03192 -9.96587 -9.96578 -9.96505 -9.96455 -9.93620 -9.91964 -9.91562 -9.91464 -9.87860 -9.87602 -7.72536 -7.72519 -5.74838 -5.74821 -5.74348 -5.74333 -5.73482 -5.73464 -0.99067 -0.97303 -0.89060 -0.83273 -0.80898 -0.75434 -0.73684 -0.69353 -0.68201 -0.65351 -0.62659 -0.62094 -0.58403 -0.57436 -0.55531 -0.52048 -0.50612 -0.50334 -0.45351 -0.45167 -0.43822 -0.43252 -0.42499 -0.41656 -0.40593 -0.39521 -0.38986 -0.38934 -0.38066 -0.37678 -0.36712 -0.35828 -0.35678 -0.35110 -0.33617 -0.32908 -0.32877 -0.31420 -0.30892 -0.30829 -0.30365 -0.30261 -0.28915 -0.28512 -0.25459 -0.24914 -0.24522 -0.22789 -0.19835 -0.15734 -0.12741 -0.03133 -0.02689 -0.00357 -0.00078 0.02242 0.03351 0.07649 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74108 1.22728 0.97879 1.00630 1.09324 0.85815 1.78835 1.79830 1.80774 0.21217 0.21080 0.20936 0.57431 0.70020 0.81947 0.26101 0.58246 0.81907 0.74108 1.22728 0.97879 1.00630 1.09340 0.85833 1.79069 1.79789 1.80581 0.21180 0.21088 0.20965 0.60429 0.69477 0.79496 0.32565 0.57184 0.76588 1.13255 0.85912 0.98017 0.85612 1.28123 1.06182 1.02205 0.40247 0.23977 0.36089 1.13255 0.85912 0.98049 0.85495 1.28621 1.07396 1.00484 0.40868 0.25035 0.34527 1.15936 0.83096 0.82527 0.75298 0.89050 0.97620 1.15139 0.04884 0.12205 0.34337 1.15922 0.83099 0.82565 0.69713 0.97745 0.97878 1.12901 0.13617 0.06875 0.40107 1.17434 0.81421 0.73396 0.63151 0.79529 0.95447 0.88233 0.01613 0.23872 0.13363 1.17434 0.81416 0.73855 0.63245 0.73029 0.98495 0.91892 0.03860 0.20490 0.12413 1.17436 0.81426 0.73459 0.61460 0.89099 0.86120 0.86871 0.16064 0.05991 0.15091 1.17436 0.81426 0.73432 0.61830 0.90444 0.80248 0.91407 0.11246 0.09516 0.15949 1.17454 0.81399 0.79437 0.20132 0.88879 0.84608 0.75360 0.05890 0.08838 0.15355 1.17454 0.81399 0.79501 0.19771 0.88591 0.84366 0.75736 0.08873 0.08765 0.15007 1.17432 0.81392 0.72744 0.74575 0.86762 0.89738 0.84227 0.03168 -0.06428 0.23161 1.17432 0.81393 0.72864 0.73647 0.86445 0.89538 0.84731 0.04131 -0.06814 0.22859 1.17434 0.81425 0.71913 0.76088 0.84260 0.84573 0.95063 0.17223 0.08071 0.26466 1.17434 0.81425 0.71921 0.76026 0.87154 0.85380 0.91347 0.20917 0.08423 0.22312 1.17426 0.81434 0.72699 0.67985 0.92032 0.86092 0.92390 0.22587 0.12027 0.22563 1.17426 0.81434 0.72721 0.67566 0.88674 0.91836 0.89921 0.16240 0.21760 0.19601 0.51295 0.27175 0.51610 0.24607 0.50906 0.23811 0.50991 0.25328 0.51800 0.27798 0.51312 0.29669 0.51751 0.26614 0.51279 0.29541 0.50675 0.22685 0.50629 0.19935 0.50676 0.22666 0.50644 0.20004 0.51162 0.26536 0.50914 0.26520 0.50948 0.28578 0.51240 0.28019 0.50907 0.26429 0.50936 0.28272 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 33 34 35 36 S S O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.311887 0.310700 -0.196191 -0.196423 -0.100923 -0.204200 -0.374591 -0.361296 -0.330167 -0.329339 0.226474 0.205373 -0.267717 -0.262257 -0.625158 -0.623380 -0.672356 -0.671784 0.215303 0.237831 0.252823 0.236804 0.204025 0.190183 0.216349 0.191796 0.266399 0.294365 0.266579 0.293514 0.223018 0.225661 0.204739 0.207405 0.226637 0.207918 0.00000 1.23514749e+00 -2.06281606e-01 5.87992794e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1394 -0.5243 1.4945 3.5163 -83.8454 -139.1354 -123.1203 0.9085 1.3187 -4.8884 31.5216 -23.7683 -7.7533 0.9085 1.3187 -4.8884 66.4209 -2.4769 -27.6437 -58.3671 -8.2531 22.9965 -41.1952 4.4919 -3.7032 -11.7705 -7484.9910 -1713.4255 -505.7195 42.2912 57.4474 64.0235 -247.4209 0.8922 -232.3731 -1722.1197 -1555.5591 -358.3943 -76.9284 8.1172 14.0249 0 -1523.039823 5.508E-9 3.641E-5 23.4355405,-17.6711733,-5.7643672,0.675442,0.9804147,-3.6344321 C01 [X(C12H18N2O2S2)] 1.2351475 -0.2062816 0.5879928 @ -0.000027541 -0.000025468 -0.000002646 0.000001176 0.000018664 -0.000003673 -0.000038556 0.000074190 0.000062553 -0.000023958 -0.000046285 -0.000075631 -0.000027859 0.000058996 -0.000082788 0.000024965 0.000033219 0.000000313 0.000118690 0.000017028 0.000015321 -0.000047042 0.000015627 0.000023789 -0.000042416 0.000062044 0.000034545 -0.000008947 -0.000056428 -0.000011963 -0.000015722 -0.000058327 -0.000123824 -0.000010470 -0.000003122 0.000130064 0.000078644 0.000081467 0.000081637 0.000050001 -0.000078761 -0.000061577 -0.000013637 0.000042343 0.000011817 -0.000016487 -0.000041058 -0.000011515 0.000022606 0.000004022 0.000001680 -0.000040744 -0.000019837 -0.000024060 0.000006243 -0.000025057 0.000011632 -0.000034267 -0.000008288 0.000003306 0.000008102 -0.000004808 -0.000017033 -0.000015716 -0.000011802 0.000003646 0.000001603 0.000001958 -0.000007151 0.000004638 -0.000017373 0.000007858 0.000011036 0.000009377 -0.000004293 0.000009263 -0.000010904 0.000018278 0.000002777 -0.000006073 0.000011650 0.000004708 -0.000006598 -0.000001834 0.000004567 0.000004876 -0.000004402 0.000001832 0.000005072 0.000008727 -0.000003159 0.000006002 0.000006428 0.000003121 -0.000014333 -0.000000553 -0.000007685 -0.000015761 0.000011758 -0.000003667 -0.000008754 -0.000005766 0.000014271 0.000011327 -0.000003468 0.000009628 0.000012825 -0.000002823 268.27059999999983 AuxInfo=1/0/N:17,18,9,10,7,8,15,16,13,14,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:36SSO1O1NNCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s3s6;s4s6;s1s11;s2s12s13;s1;s2s15;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000036826 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H18N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.27059999999983 0 1 AuxInfo=1/0/N:17,18,9,10,7,8,15,16,13,14,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:36SSO1O1NNCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s3s6;s4s6;s1s11;s2s12s13;s1;s2s15;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9058.inp" -scrdir="/scratch/" chk=000036826-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 000036826 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 32 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000197 0.000050 0.091156 0.027598 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.262904e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1570.1846588862 232 528 232 76 76 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 36 36 36 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 0 0 0 0 268.27059999999983 AuxInfo=1/0/N:17,18,9,10,7,8,15,16,13,14,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:36SSO1O1NNCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s3s6;s4s6;s1s11;s2s12s13;s1;s2s15;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.711307 0.000000 3.246852 5.289054 0.000000 5.287415 3.243307 4.698996 0.000000 7.452572 7.537574 4.673335 4.876343 0.000000 4.044296 4.044128 2.380727 2.381418 3.798061 0.000000 6.042594 6.196096 3.492855 3.860215 1.478761 2.511520 0.000000 5.393540 5.394422 2.992885 2.997644 2.485073 1.471391 1.549563 0.000000 8.143327 8.671553 5.208615 6.235518 1.486262 4.909629 2.486020 3.719845 0.000000 8.382463 7.828370 5.884062 4.860670 1.487764 4.510881 2.473684 3.255161 2.492671 0.000000 2.869528 4.109993 1.255873 3.541608 4.653610 1.419523 3.310683 2.560103 5.476166 5.622699 0.000000 4.109137 2.867505 3.542118 1.255426 4.757301 1.420542 3.509313 2.563166 5.987103 5.115412 2.334149 0.000000 1.793044 2.882635 2.486958 3.553476 5.948913 2.337357 4.534667 3.768375 6.831868 6.744294 1.504833 2.337847 0.000000 2.880897 1.792974 3.554167 2.486535 5.996150 2.337884 4.620570 3.769716 7.078222 6.501791 2.338151 1.504775 1.371728 0.000000 1.900885 2.891045 4.932131 5.495952 8.724056 5.043975 7.294495 6.501798 9.592692 9.438178 4.235878 4.567275 2.789031 3.081694 0.000000 2.890537 1.901183 5.506556 4.937330 8.626175 5.054507 7.184254 6.512949 9.567873 9.138517 4.576934 4.242532 3.088644 2.793487 1.535254 0.000000 7.938401 9.075829 4.791905 6.916310 2.520704 5.152015 3.152048 4.059886 1.540681 3.818707 5.391279 6.437028 6.847643 7.358608 9.560800 9.776712 0.000000 9.635551 9.056910 6.983882 5.943263 2.526808 5.675440 3.795340 4.295850 3.186658 1.540633 6.804644 6.295292 7.987849 7.738133 10.688282 10.451217 4.310549 0.000000 6.088822 5.791980 4.032671 3.503177 2.164656 2.716422 1.116020 2.186917 3.096071 2.601059 3.599906 3.316012 4.539665 4.409024 7.169538 6.834484 4.027048 4.108195 0.000000 5.653047 6.428208 2.929461 4.563680 2.121416 2.775331 1.104052 2.166383 2.509815 3.376149 3.079516 3.947326 4.380411 4.770710 7.109764 7.138879 2.751319 4.632615 1.785581 0.000000 5.572733 6.074648 2.811201 3.895532 2.740548 2.108006 2.174347 1.103206 3.769000 3.743876 2.762367 3.352469 4.128660 4.378655 6.822271 7.062029 3.720335 4.511558 3.091941 2.470718 0.000000 6.103940 5.475207 4.005124 2.600459 2.726544 2.082833 2.193732 1.103704 4.159520 2.994136 3.401944 2.638735 4.381548 4.061063 6.972489 6.849255 4.721371 3.863978 2.570193 3.088277 1.794114 0.000000 9.214175 9.571072 6.259488 6.942858 2.103641 5.828511 3.401862 4.536458 1.105251 2.548824 6.499995 6.837531 7.854018 8.019691 10.626608 10.563112 2.163394 2.741836 3.920727 3.588463 4.556453 4.779301 0.000000 8.108120 8.647188 5.389575 6.419501 2.163210 5.153381 2.712952 4.181727 1.119579 2.954373 5.626684 6.142371 6.872041 7.125204 9.554761 9.438508 2.189859 3.898942 2.988776 2.550198 4.420936 4.696521 1.781194 0.000000 7.945884 6.996391 5.742322 3.910431 2.107518 3.990291 2.512647 2.889592 3.406777 1.106319 5.259442 4.346201 6.224198 5.794608 8.820614 8.435518 4.617209 2.163693 2.428816 3.582905 3.580070 2.343579 3.622554 3.800556 0.000000 8.803929 8.165675 6.446711 5.334605 2.161764 5.118151 2.955348 4.029820 2.697973 1.119548 6.170486 5.620520 7.205958 6.935110 9.842762 9.424698 4.207316 2.189167 2.740854 3.720482 4.636142 3.861473 2.661217 2.754746 1.779730 0.000000 2.410246 3.858245 5.641649 6.574373 9.638311 6.034403 8.196000 7.479896 10.419820 10.409015 5.104398 5.631398 3.719268 4.142495 1.103361 2.177134 10.315218 11.685060 8.071097 7.915571 7.759365 8.010819 11.477899 10.329674 9.832794 10.778562 0.000000 2.473538 3.025969 5.162153 5.489771 8.922462 5.146946 7.554709 6.564168 9.882636 9.607481 4.442663 4.632382 3.091910 3.253224 1.101010 2.193285 9.818051 10.755269 7.519800 7.458654 6.796423 6.935530 10.883492 9.962640 8.938699 10.115238 1.796916 0.000000 3.857841 2.409911 6.580848 5.641353 9.620709 6.038847 8.196124 7.485183 10.605656 10.053115 5.636461 5.105678 4.146201 3.720028 2.177075 1.103422 10.852830 11.344601 7.804213 8.202470 8.048392 7.733803 11.582227 10.475201 9.293196 10.327675 2.489655 2.574860 0.000000 3.025859 2.474562 5.521026 5.189420 8.507665 5.184854 7.042649 6.603777 9.337504 9.034775 4.663103 4.471317 3.273481 3.110489 2.193103 1.100937 9.586987 10.429945 6.597449 6.914271 7.220818 7.025016 10.347582 9.083886 8.401891 9.203501 2.574568 3.109823 1.796757 0.000000 6.945562 8.376651 3.814020 6.530393 2.817204 4.532641 2.897080 3.681306 2.206119 4.270763 4.536706 5.878142 5.980167 6.630479 8.629594 8.927800 1.105193 5.008913 3.797494 2.183202 3.309907 4.542162 3.100378 2.582646 4.880433 4.683024 9.337267 8.917989 10.017860 8.730658 0.000000 8.270371 9.368633 5.041271 7.078286 2.780878 5.340780 3.575956 4.132515 2.182077 3.987079 5.645816 6.644152 7.143259 7.631113 9.859903 10.154302 1.103946 4.154509 4.574752 3.370630 3.567186 4.670929 2.497983 3.106249 4.740780 4.596393 10.650450 9.999231 11.214421 10.076556 1.785268 0.000000 8.689478 10.013958 5.594127 7.947936 3.472168 6.162726 4.125217 5.135046 2.188650 4.636818 6.292877 7.446689 7.722577 8.302985 10.378353 10.614592 1.106184 5.029957 4.889230 3.616304 4.804295 5.810647 2.509579 2.503678 5.530969 4.848516 11.072015 10.692460 11.702439 10.354947 1.784842 1.796607 0.000000 10.228314 9.934648 7.402502 6.901726 2.833647 6.385421 4.270495 4.969274 2.948769 2.206159 7.387304 7.143318 8.658295 8.536625 11.409376 11.232900 3.983961 1.105061 4.667904 4.917312 5.053995 4.718313 2.167931 3.676005 3.100882 2.573518 12.369757 11.517668 12.166666 11.157205 4.864436 3.822669 4.503094 0.000000 9.461297 8.950057 6.771730 5.826461 2.779772 5.486995 3.947204 4.071333 3.607831 2.182200 6.611742 6.148225 7.820484 7.595170 10.497282 10.368646 4.422981 1.103849 4.452111 4.787693 4.092334 3.555170 3.292172 4.500686 2.507833 3.106301 11.511759 10.459391 11.252401 10.455550 5.052405 4.018290 5.242385 1.785853 0.000000 10.350097 9.409965 7.873078 6.224599 3.476042 6.346593 4.606422 5.056655 4.158164 2.187467 7.571310 6.766979 8.645999 8.244311 11.270331 10.912242 5.376438 1.106116 4.715057 5.520889 5.393994 4.461085 3.650006 4.724001 2.498497 2.509103 12.291591 11.325259 11.746746 10.897002 6.070776 5.253429 6.050509 1.784316 1.796689 0.000000 C12H18N2O2S2 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 0 0 0 0 268.27059999999983 AuxInfo=1/0/N:17,18,9,10,7,8,15,16,13,14,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,15.1,16.1/rA:36SSO1O1NNCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s5;s3s6;s4s6;s1s11;s2s12s13;s1;s2s15;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7102360 0.1541481 0.1312473 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= 11628 NPrTT= 57046 LenC2= 9781 LenP2D= 30169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.82D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1522.60480178262 -1522.10794238634 0.496859396278 -1522.72112492251 -0.613182536170 -1523.00279886930 -0.281673946791 -1523.03082999704 -0.028031127739 -1523.03697595016 -0.006145953119 -1523.03888849855 -0.001912548387 -1523.03954316288 -0.000654664339 -1523.03962688565 -0.000083722763 -1523.03963101357 -0.000004127923 -1523.03963272076 -0.000001707187 -1523.03979139938 -0.000158678623 -1523.03979139995 -0.000000000573 -1523.03979131463 0.000000085324 -1523.03979174279 -0.000000428160 -1523.03979177366 -0.000000030870 -1523.03979177531 -0.000000001648 -1523.03979177548 -0.000000000174 -1523.03979177552 -0.000000000037 -1523.03979177554 -0.000000000024 -1523.03979178 20 1.517398783222e+03 -6.726154018009e+03 2.115530784125e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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=371605176. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 9.02D+02 1.97D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 6.05D+02 4.34D+00. 108 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 3.14D+00 2.62D-01. 108 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 3.41D-03 6.19D-03. 70 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 3.26D-07 4.92D-05. 10 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.93D-11 4.28D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 2.91D-15 5.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 514 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.797 0.747 206.104 11.976 -1.869 113.306 365.761 -7.591 568.372 27.487 -9.906 186.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2468.200S Thu May 4 20:45:19 2017 -88.12460 -88.12442 -18.77390 -18.77342 -14.05456 -13.98339 -10.03241 -10.03192 -9.96587 -9.96577 -9.96505 -9.96455 -9.93620 -9.91965 -9.91562 -9.91464 -9.87859 -9.87602 -7.72536 -7.72517 -5.74838 -5.74819 -5.74348 -5.74332 -5.73482 -5.73462 -0.99066 -0.97303 -0.89060 -0.83274 -0.80898 -0.75434 -0.73683 -0.69353 -0.68201 -0.65351 -0.62659 -0.62094 -0.58403 -0.57436 -0.55531 -0.52048 -0.50612 -0.50335 -0.45351 -0.45167 -0.43822 -0.43252 -0.42499 -0.41656 -0.40593 -0.39521 -0.38986 -0.38934 -0.38066 -0.37678 -0.36712 -0.35828 -0.35678 -0.35110 -0.33617 -0.32908 -0.32877 -0.31420 -0.30892 -0.30829 -0.30365 -0.30261 -0.28915 -0.28512 -0.25458 -0.24914 -0.24522 -0.22789 -0.19835 -0.15735 -0.12741 -0.03132 -0.02688 -0.00356 -0.00078 0.02242 0.03351 0.07649 0.08473 0.08812 0.08979 0.09490 0.10326 0.10620 0.11850 0.12744 0.13053 0.13424 0.13829 0.14725 0.15348 0.15485 0.15772 0.15973 0.17583 0.17731 0.18231 0.18406 0.19018 0.19385 0.19563 0.20185 0.20530 0.21731 0.22441 0.22846 0.23767 0.24299 0.25182 0.25444 0.26444 0.26931 0.27276 0.28020 0.28577 0.29526 0.30639 0.30781 0.30938 0.31498 0.33076 0.33257 0.34117 0.34501 0.35523 0.36502 0.38185 0.39065 0.39566 0.39858 0.40723 0.41321 0.42391 0.42757 0.44621 0.45388 0.45934 0.46772 0.47242 0.48320 0.49609 0.50358 0.52181 0.52320 0.53260 0.55340 0.55920 0.57946 0.59569 0.60360 0.62247 0.65629 0.68470 0.69952 0.72654 0.75626 0.76064 0.77398 0.77924 0.79285 0.82345 0.83918 0.85389 0.87376 0.87759 0.88727 0.89898 0.90295 0.91898 0.93267 0.93935 0.94377 0.96917 0.97938 1.00863 1.02612 1.04276 1.05526 1.06742 1.07547 1.08552 1.09790 1.09960 1.10791 1.11511 1.12470 1.13744 1.15128 1.16762 1.21229 1.22106 1.24799 1.26298 1.29461 1.36378 1.37036 1.48881 1.53525 1.66544 1.69447 5.09342 5.09784 5.09930 5.14311 5.18808 5.22488 7.38997 7.56296 22.29028 22.46613 22.48654 22.50197 22.53922 22.55924 22.56383 22.57602 22.62924 22.64894 22.65224 22.72655 31.49221 31.54471 41.52628 41.54016 191.64074 191.84365 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 33 34 35 36 S S O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.311761 0.310614 -0.196208 -0.196430 -0.100922 -0.204184 -0.374664 -0.361232 -0.330186 -0.329212 0.226507 0.205359 -0.267474 -0.262295 -0.625198 -0.623301 -0.672358 -0.671787 0.215318 0.237831 0.252788 0.236804 0.204039 0.190168 0.216331 0.191773 0.266396 0.294353 0.266572 0.293491 0.223016 0.225666 0.204735 0.207392 0.226631 0.207907 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S O O N N C C C C C C C C C C C C 0.311761 0.310614 -0.196208 -0.196430 -0.100922 -0.204184 0.078485 0.128359 0.064020 0.078892 0.226507 0.205359 -0.267474 -0.262295 -0.064449 -0.063238 -0.018940 -0.029857 0.00000 1.23724737e+00 2.16530416e-02 6.18553668e-01 2.44796872e+02 7.46638065e-01 2.06104158e+02 1.19764115e+01 -1.86865279e+00 1.13306269e+02 -0.0011 0.0012 0.0022 2.1395 4.4564 11.5783 19.9199 24.4603 32.9925 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6320 24.0711 32.9533 58.7953 62.6402 72.3726 87.8991 97.1231 132.4775 157.2790 187.1422 197.1931 217.2004 229.1964 242.3047 253.3570 267.8140 283.5260 300.2793 319.3150 358.1253 360.1055 394.8095 437.0770 440.2111 460.5692 466.4276 522.8610 591.2424 610.6451 621.7687 710.0958 720.7272 735.0437 748.8941 782.4803 794.6138 799.5993 835.3073 858.5064 899.2411 914.0056 916.5905 987.5347 994.2752 1020.2894 1042.6174 1075.7217 1078.9486 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