Gaussian 09 GINC-KIMIK2063 CBGUSER 000103873 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.1924999999998 0 1 AuxInfo=1/0/N:20,18,16,15,19,14,13,17,12,10,11,9,8,7,5,6,3,2,4,1/CRV:5.3,6.3,7.3,8.3,9.3,14.1,16.1,17.1/rA:34SOO1OOO1O1NNCCC3C3C3CCC3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s9s10;s3s8s11;s8;s13;s1s14;s4s14;s5s6s13;s2;s4s7;s19;s10;s15;s15;s9;s9;s16;s16;s18;s18;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12747.inp" -scrdir="/scratch/" chk=000103873.chk nprocshared=4 mem=3GB #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 000103873 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 32 16 16 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 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 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 1 1 2 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 13 13 14 14 15 15 16 16 18 18 18 19 20 20 20 10 15 11 18 12 16 19 17 31 17 19 10 12 13 11 24 25 11 21 12 14 17 15 16 22 23 26 27 28 29 30 20 32 33 34 1.8073 1.825 1.4337 1.4167 1.2089 1.4119 1.3718 1.3476 0.981 1.2146 1.2235 1.4516 1.3508 1.3579 1.4589 1.0184 1.0197 1.5444 1.0978 1.5554 1.3544 1.4704 1.5271 1.5099 1.0952 1.0955 1.095 1.0973 1.0945 1.0934 1.0927 1.4987 1.0929 1.0928 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 16 17 10 10 12 11 11 24 1 1 1 8 8 11 2 2 2 9 9 10 3 3 8 8 8 14 13 13 15 1 1 1 14 14 22 4 4 4 14 14 26 5 5 6 2 2 2 28 28 29 4 4 7 19 19 19 32 32 33 1 2 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 15 18 19 31 12 13 13 24 25 25 8 11 21 11 21 21 9 10 12 10 12 12 8 11 11 14 17 17 15 16 16 14 22 23 22 23 23 14 26 27 26 27 27 6 13 13 28 29 30 29 30 30 7 20 20 32 33 34 33 34 34 93.4819 111.0707 116.1614 112.1024 97.1219 123.7695 139.1086 114.5187 114.6834 105.2943 108.6223 116.3885 113.5826 86.4427 112.2995 116.1393 113.6162 120.0546 114.0204 108.5735 112.1037 85.3872 134.0929 136.1713 89.5943 121.4775 116.9809 121.4764 123.3733 124.6077 112.0148 114.5152 106.1375 108.6777 109.85 109.6088 107.8069 109.3415 109.0222 109.8094 111.9525 109.0939 107.5921 126.3146 109.376 124.3094 107.4564 110.9372 113.3262 107.0368 107.1549 110.6073 125.6931 110.2517 124.0552 109.7734 109.77 109.3964 110.6392 108.6017 108.6295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 10 10 10 18 18 18 11 11 11 19 19 19 16 16 31 31 12 12 12 13 13 13 10 10 13 13 10 10 12 12 24 24 24 25 25 25 1 1 1 8 8 8 21 21 21 2 2 9 9 10 10 8 8 17 17 8 8 14 14 13 13 13 16 16 16 13 13 13 15 15 15 4 4 4 7 7 7 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 10 10 10 15 15 15 11 11 11 18 18 18 16 16 16 19 19 17 17 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 8 11 21 14 22 23 9 10 12 28 29 30 14 26 27 7 20 6 13 1 11 21 1 11 21 3 11 3 11 14 17 14 17 2 10 12 2 10 12 2 9 12 2 9 12 2 9 12 3 8 3 8 3 8 15 16 15 16 5 6 5 6 1 22 23 1 22 23 4 26 27 4 26 27 32 33 34 32 33 34 60.9986 156.398 -64.7336 -46.6978 -168.0614 76.2256 70.1326 -158.9763 -59.9932 -168.8529 74.4574 -50.6681 -179.9954 -57.305 60.3398 -0.0077 179.9729 -0.0484 179.9249 126.3303 9.6528 -107.1929 -53.6052 -170.2827 72.8716 174.3862 -9.5654 -5.6957 170.3527 14.7777 -168.1174 -165.1245 11.9804 -63.7063 159.945 67.3715 174.3757 38.0269 -54.5465 -2.2213 130.8335 -117.3806 106.824 -120.1211 -8.3353 -140.0356 -6.9808 104.8051 63.9072 -111.9943 -66.9653 117.1333 -175.1533 8.9452 4.5665 -176.2411 -172.4083 6.7841 92.9102 -87.1159 -89.9849 89.989 18.9718 138.274 -103.4477 -160.3112 -41.009 77.2693 120.3189 -0.6058 -119.5765 -60.4085 178.6667 59.696 60.7124 -61.1069 179.7868 -119.3067 118.874 -0.2323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 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 34 34 34 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= 59114 LenC2= 10002 LenP2D= 31620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.77D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00218 0.00269 0.00415 0.00465 0.00575 0.00651 0.00967 0.01072 0.01227 0.01337 0.01481 0.01947 0.02056 0.02172 0.02323 0.02400 0.03803 0.04199 0.04425 0.04950 0.05473 0.06250 0.06641 0.06816 0.07038 0.07249 0.07291 0.07445 0.07470 0.08895 0.10145 0.10390 0.10779 0.11415 0.11559 0.11854 0.12681 0.13923 0.15313 0.15631 0.15767 0.15994 0.16031 0.16039 0.16137 0.16170 0.16502 0.18213 0.19152 0.20711 0.22080 0.22951 0.23686 0.24469 0.24796 0.24996 0.25062 0.25257 0.25715 0.26016 0.26344 0.26849 0.28551 0.28928 0.32148 0.32458 0.33138 0.33927 0.33963 0.34066 0.34172 0.34271 0.34330 0.34400 0.34457 0.34471 0.34503 0.34536 0.35674 0.36873 0.39905 0.40318 0.42305 0.43984 0.44589 0.46573 0.47145 0.50184 0.51202 0.52339 0.55135 0.57777 0.90636 0.95702 0.98777 RFO step: Lambda=-3.82834681D-09. 1 2 0.00029814 0.00000009 0.00000010 0.00000004 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 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 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 3.56066 3.59332 2.76604 2.78586 2.34935 2.84606 2.65333 2.63481 1.88003 2.37202 2.36577 2.80689 2.68398 2.66448 2.69453 1.92272 1.92504 2.97716 2.07912 2.98749 2.61171 2.82555 2.87657 2.85468 2.08596 2.08888 2.07250 2.09202 2.07935 2.08948 2.09275 2.85715 2.08247 2.08826 2.07798 1.58673 1.99249 2.04530 1.90733 1.66023 2.19632 2.37363 2.07925 2.07552 2.05600 1.91757 2.05929 1.92057 1.54364 1.97932 2.01376 2.01938 1.88389 2.00475 2.04002 1.95964 1.49424 2.33536 2.36613 1.58073 2.10511 2.03205 2.14577 2.14962 2.14620 1.98711 2.02096 1.83861 1.88612 1.91139 1.92520 1.87472 1.90971 1.84393 1.87959 1.98029 1.92814 1.91782 2.13649 1.93901 2.20731 1.83645 1.93559 1.93940 1.92247 1.91596 1.91285 2.15331 1.92330 2.20649 1.93290 1.90961 1.91620 1.87475 1.92952 1.90007 1.01242 2.74325 -1.17888 -0.90186 -3.01639 1.26702 1.09737 -2.86273 -1.23047 -3.05524 1.14959 -0.98265 1.90628 -2.23904 -0.19014 -0.09250 3.03613 0.12295 -3.04654 2.01331 -0.06885 -2.11254 -0.82939 -2.91155 1.32794 -3.02981 0.06859 -0.23899 2.85941 0.19056 -2.92773 -2.51517 0.64972 -1.80940 2.22495 0.53885 0.92412 -1.32471 -3.01081 0.11383 2.42590 -1.88866 2.06427 -1.90685 0.06178 -2.20699 0.10508 2.07371 1.15182 -1.94524 -1.20340 1.98272 3.03247 -0.06459 0.00603 -3.10921 3.12276 0.00752 0.52252 -2.64836 -2.59518 0.51712 0.49105 2.56602 -1.65743 -2.67472 -0.59975 1.45999 2.19108 0.13688 -2.02567 -0.92639 -2.98060 1.14004 0.73892 -1.32437 2.87458 -2.41613 1.80376 -0.28047 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00003 -0.00018 -0.00017 -0.00019 -0.00017 -0.00016 -0.00019 0.00035 0.00037 0.00033 0.00035 0.00036 0.00033 0.00001 0.00002 -0.00005 0.00001 -0.00001 0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00004 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00004 0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 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0.00000 0.00002 -0.00001 0.00006 -0.00001 -0.00002 -0.00004 -0.00003 0.00000 0.00004 0.00006 0.00003 0.00000 0.00004 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00011 -0.00013 -0.00013 -0.00082 -0.00078 -0.00081 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00009 -0.00005 -0.00012 0.00000 -0.00005 0.00011 0.00006 0.00013 0.00011 0.00000 -0.00003 0.00002 0.00003 0.00008 0.00012 0.00013 0.00018 0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00004 0.00005 0.00007 0.00001 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00004 -0.00008 0.00002 -0.00005 0.00004 0.00012 0.00011 0.00009 0.00008 0.00001 0.00006 0.00004 -0.00008 -0.00003 -0.00005 -0.00026 -0.00025 -0.00030 -0.00017 -0.00016 -0.00021 0.00008 0.00010 0.00009 0.00010 0.00012 0.00011 3.56072 3.59333 2.76599 2.78588 2.34936 2.84612 2.65333 2.63482 1.88003 2.37200 2.36577 2.80688 2.68394 2.66448 2.69455 1.92272 1.92504 2.97714 2.07911 2.98752 2.61171 2.82555 2.87656 2.85466 2.08595 2.08888 2.07249 2.09201 2.07934 2.08948 2.09274 2.85715 2.08247 2.08826 2.07798 1.58672 1.99245 2.04532 1.90732 1.66024 2.19632 2.37365 2.07924 2.07558 2.05599 1.91755 2.05925 1.92054 1.54364 1.97935 2.01382 2.01941 1.88389 2.00479 2.03999 1.95960 1.49423 2.33536 2.36613 1.58074 2.10509 2.03204 2.14580 2.14963 2.14616 1.98712 2.02097 1.83864 1.88609 1.91140 1.92521 1.87470 1.90970 1.84392 1.87957 1.98029 1.92814 1.91786 2.13649 1.93899 2.20732 1.83641 1.93560 1.93939 1.92245 1.91599 1.91288 2.15334 1.92330 2.20647 1.93289 1.90960 1.91621 1.87474 1.92952 1.90008 1.01242 2.74323 -1.17889 -0.90184 -3.01640 1.26704 1.09726 -2.86286 -1.23060 -3.05606 1.14882 -0.98346 1.90629 -2.23904 -0.19012 -0.09249 3.03615 0.12294 -3.04656 2.01331 -0.06880 -2.11257 -0.82948 -2.91160 1.32782 -3.02981 0.06854 -0.23888 2.85947 0.19070 -2.92762 -2.51518 0.64969 -1.80938 2.22498 0.53893 0.92425 -1.32458 -3.01064 0.11386 2.42594 -1.88868 2.06427 -1.90683 0.06174 -2.20694 0.10515 2.07372 1.15183 -1.94519 -1.20345 1.98272 3.03247 -0.06455 0.00595 -3.10919 3.12271 0.00757 0.52264 -2.64826 -2.59509 0.51720 0.49106 2.56608 -1.65739 -2.67480 -0.59978 1.45994 2.19082 0.13663 -2.02597 -0.92656 -2.98076 1.13983 0.73901 -1.32428 2.87467 -2.41603 1.80388 -0.28036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001815 0.000298 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.005593e-08 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 1 1 2 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 13 13 14 14 15 15 16 16 18 18 18 19 20 20 20 10 15 11 18 12 16 19 17 31 17 19 10 12 13 11 24 25 11 21 12 14 17 15 16 22 23 26 27 28 29 30 20 32 33 34 1.8842 1.9015 1.4637 1.4742 1.2432 1.5061 1.4041 1.3943 0.9949 1.2552 1.2519 1.4853 1.4203 1.41 1.4259 1.0175 1.0187 1.5754 1.1002 1.5809 1.3821 1.4952 1.5222 1.5106 1.1038 1.1054 1.0967 1.107 1.1003 1.1057 1.1074 1.5119 1.102 1.1051 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 16 17 10 10 12 11 11 24 1 1 1 8 8 11 2 2 2 9 9 10 3 3 8 8 8 14 13 13 15 1 1 1 14 14 22 4 4 4 14 14 26 5 5 6 2 2 2 28 28 29 4 4 7 19 19 19 32 32 33 1 2 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 15 18 19 31 12 13 13 24 25 25 8 11 21 11 21 21 9 10 12 10 12 12 8 11 11 14 17 17 15 16 16 14 22 23 22 23 23 14 26 27 26 27 27 6 13 13 28 29 30 29 30 30 7 20 20 32 33 34 33 34 34 90.9128 114.1614 117.1873 109.282 95.1241 125.8398 135.9988 119.1321 118.9184 117.8003 109.8687 117.9886 110.0406 88.4439 113.4065 115.38 115.7021 107.9389 114.8635 116.8846 112.2792 85.6137 133.8063 135.5692 90.5694 120.614 116.4279 122.9438 123.164 122.968 113.8528 115.7923 105.3448 108.0667 109.5147 110.3061 107.4136 109.4182 105.6494 107.6929 113.4625 110.4744 109.8831 122.4119 111.0969 126.4694 105.2209 110.9009 111.1194 110.1495 109.7766 109.5985 123.3755 110.1971 126.4227 110.7471 109.4124 109.7904 107.4151 110.5535 108.8661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 10 10 10 18 18 18 11 11 11 19 19 19 16 16 31 31 12 12 12 13 13 13 10 10 13 13 10 10 12 12 24 24 24 25 25 25 1 1 1 8 8 8 21 21 21 2 2 9 9 10 10 8 8 17 17 8 8 14 14 13 13 13 16 16 16 13 13 13 15 15 15 4 4 4 7 7 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 10 10 10 15 15 15 11 11 11 18 18 18 16 16 16 19 19 17 17 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 8 11 21 14 22 23 9 10 12 28 29 30 14 26 27 7 20 6 13 1 11 21 1 11 21 3 11 3 11 14 17 14 17 2 10 12 2 10 12 2 9 12 2 9 12 2 9 12 3 8 3 8 3 8 15 16 15 16 5 6 5 6 1 22 23 1 22 23 4 26 27 4 26 27 32 33 34 32 33 58.0072 157.1768 -67.5447 -51.673 -172.8266 72.5949 62.8745 -164.0224 -70.5009 -175.0522 65.8669 -56.3016 109.2218 -128.2873 -10.8941 -5.2999 173.9572 7.0447 -174.5539 115.3541 -3.9448 -121.0398 -47.5208 -166.8197 76.0853 -173.5953 3.9298 -13.6931 163.8321 10.9185 -167.7467 -144.1088 37.2261 -103.671 127.4804 30.8739 52.9483 -75.9004 -172.5069 6.522 138.9938 -108.2121 118.2738 -109.2544 3.5397 -126.4512 6.0206 118.8147 65.9946 -111.454 -68.9499 113.6015 173.7479 -3.7008 0.3456 -178.1445 178.9211 0.431 29.9381 -151.74 -148.6929 29.6289 28.1349 147.0222 -94.9637 -153.2502 -34.3629 83.6513 125.5398 7.8425 -116.0622 -53.0782 -170.7756 65.3197 42.3371 -75.881 164.7013 -138.434 103.348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1924999999998 AuxInfo=1/0/N:20,18,16,15,19,14,13,17,12,10,11,9,8,7,5,6,3,2,4,1/CRV:5.3,6.3,7.3,8.3,9.3,14.1,16.1,17.1/rA:34SOO1OOO1O1NNCCC3C3C3CCC3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s9s10;s3s8s11;s8;s13;s1s14;s4s14;s5s6s13;s2;s4s7;s19;s10;s15;s15;s9;s9;s16;s16;s18;s18;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.089390 0.000000 4.649774 3.243209 0.000000 4.696893 7.213163 6.650805 0.000000 5.347940 6.058739 3.764138 4.067316 0.000000 5.124925 5.542900 3.446534 4.803345 2.286987 0.000000 6.676791 9.128816 8.257663 2.310281 5.215141 5.596379 0.000000 2.654997 3.065763 2.357706 4.572547 3.107386 3.166692 6.445747 0.000000 3.920579 2.420716 3.240711 7.132197 5.613567 6.014589 9.265071 3.115357 0.000000 1.807275 2.580400 3.308234 4.899137 4.334378 4.573787 7.014221 1.451635 2.439078 0.000000 2.851757 1.433683 2.567862 6.332336 4.969401 4.936603 8.352738 2.052856 1.458950 1.544403 0.000000 3.503311 2.508033 1.208934 5.891226 3.702482 3.577813 7.695561 1.350799 2.501126 2.101932 1.555414 0.000000 3.108261 4.287767 3.219754 3.472994 2.300680 2.377166 5.159773 1.357891 4.428521 2.478400 3.396284 2.538054 0.000000 2.824049 4.938039 4.514270 2.384460 3.136672 3.245429 4.208503 2.366171 5.202302 2.888456 4.166233 3.689881 1.354363 0.000000 1.824974 4.667748 5.231034 2.901522 4.548748 4.619452 4.897345 2.907417 5.066810 2.645258 4.078541 4.179024 2.538051 1.527081 0.000000 4.149441 6.412561 5.724664 1.411948 3.427575 3.580968 2.721995 3.780193 6.671365 4.383816 5.665020 5.055793 2.537141 1.509924 2.518028 0.000000 4.531039 5.229589 3.224431 4.014535 1.347645 1.214641 5.187663 2.412001 5.313835 3.779904 4.366265 3.084002 1.470418 2.464980 3.891520 2.983387 0.000000 4.456149 1.416718 3.130238 8.321353 6.572795 5.889081 10.136364 3.905260 2.953244 3.770015 2.350105 2.919620 5.121826 5.986303 5.937660 7.419601 5.762659 0.000000 5.996485 8.552485 7.852489 1.371841 4.908733 5.623263 1.223485 5.877512 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74105 1.22734 0.97779 1.00776 1.08055 0.85850 1.79025 1.80603 1.80017 0.21205 0.20943 0.21066 0.59759 0.80134 0.72295 0.30658 0.73117 0.58565 1.13232 0.85938 0.94256 0.91355 1.07631 1.21167 1.15219 0.21903 0.38439 0.32308 1.13245 0.85921 0.97477 0.83319 1.26414 1.10815 1.03580 0.37706 0.22258 0.35544 1.13230 0.85934 0.94856 0.86783 1.02579 1.23383 1.20392 0.15709 0.41602 0.37336 1.13231 0.85938 0.95554 0.86793 1.23179 1.09972 1.14294 0.46948 0.28619 0.33101 1.13251 0.85913 0.97947 0.84723 1.02957 1.22714 1.13331 0.35212 0.32883 0.27810 1.13250 0.85919 0.97661 0.84441 1.25460 1.05097 1.08895 0.39778 0.31333 0.30369 1.15914 0.83086 0.83558 0.65109 1.01306 0.98413 1.14228 0.05948 0.06083 0.38654 1.15932 0.83103 0.83756 0.78235 0.97433 1.19786 0.91251 0.17014 0.55103 0.13379 1.17432 0.81395 0.71870 0.83629 0.89281 0.79068 0.93482 0.07871 0.07172 0.33181 1.17444 0.81375 0.74241 0.52637 0.84680 0.87740 0.77836 0.04688 0.03618 -0.04396 1.17443 0.81398 0.79014 0.22116 0.86320 0.92090 0.76183 0.16539 0.06391 0.17328 1.17416 0.81396 0.75930 0.24797 0.86919 0.92678 0.86197 -0.02264 -0.08640 0.17329 1.17430 0.81401 0.74289 0.39308 0.89386 0.88321 0.81766 -0.01564 -0.13224 0.19369 1.17420 0.81414 0.70949 0.84465 0.84628 0.89133 0.96214 0.13398 0.15937 0.27980 1.17425 0.81412 0.74107 0.67502 0.84441 0.92917 0.87681 0.06806 0.18280 0.13063 1.17446 0.81374 0.80515 0.22552 0.75923 0.93026 0.81933 0.19448 0.16440 0.07128 1.17425 0.81427 0.74822 0.67253 0.81587 0.89255 0.97150 0.11096 0.15296 0.19185 1.17459 0.81405 0.81280 0.19134 0.81154 0.80715 0.84705 0.06752 0.11101 0.08262 1.17413 0.81430 0.72864 0.70311 0.93349 0.92339 0.90836 0.19867 0.19411 0.18154 0.51267 0.14172 0.50996 0.21579 0.50907 0.19849 0.50601 0.20938 0.50407 0.21723 0.51859 0.22482 0.51483 0.23871 0.51599 0.24257 0.51614 0.23007 0.52190 0.27660 0.47653 0.13355 0.50768 0.24661 0.50755 0.24403 0.50785 0.24378 -0.8765 0.9583 4.2948 4.4868 -119.8121 -130.1830 -120.0242 -9.3861 -3.9157 -5.8871 3.5277 -6.8432 3.3155 -9.3861 -3.9157 -5.8871 88.7668 -91.6446 27.0712 -77.3340 6.6103 56.0354 4.7892 -14.4576 26.6471 9.2672 -6403.3652 -1612.2678 -565.8204 -344.5600 -312.1100 -12.0149 -74.1712 71.2452 22.7869 -1493.1610 -1137.0683 -386.2371 -13.0122 -25.6214 -29.6408 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 0 288.1924999999998 AuxInfo=1/0/N:20,18,16,15,19,14,13,17,12,10,11,9,8,7,5,6,3,2,4,1/CRV:5.3,6.3,7.3,8.3,9.3,14.1,16.1,17.1/rA:34SOO1OOO1O1NNCCC3C3C3CCC3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s9s10;s3s8s11;s8;s13;s1s14;s4s14;s5s6s13;s2;s4s7;s19;s10;s15;s15;s9;s9;s16;s16;s18;s18;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.928272 0.000000 4.616737 3.330556 0.000000 4.806201 7.277268 6.897072 0.000000 5.367041 5.543924 2.978076 5.213406 0.000000 5.505015 6.462544 4.303772 4.168754 2.322870 0.000000 5.123099 7.911487 8.142337 2.339387 7.044979 5.644622 0.000000 2.767471 3.169650 2.451011 4.729162 2.707108 3.617825 6.047840 0.000000 4.149369 2.446626 3.275543 7.464679 4.881627 6.550383 8.711596 3.133582 0.000000 1.884221 2.458667 3.384816 5.106656 4.103042 4.990369 6.164458 1.485341 2.558672 0.000000 2.969596 1.463728 2.617613 6.570229 4.383916 5.643330 7.611649 2.135690 1.425886 1.575444 0.000000 3.516013 2.566648 1.243224 6.118620 3.026056 4.306940 7.344535 1.420303 2.498331 2.144839 1.580912 0.000000 3.228174 4.403881 3.303721 3.593482 2.383377 2.458125 5.037477 1.409980 4.521470 2.578138 3.526532 2.624185 0.000000 2.907181 4.959466 4.563408 2.462318 3.629138 3.047327 3.686441 2.425461 5.366546 2.992207 4.298110 3.757756 1.382058 0.000000 1.901503 4.590022 5.231669 2.912136 4.883595 4.554242 3.486182 2.933441 5.252162 2.698177 4.179593 4.200331 2.555177 1.522216 0.000000 4.222421 6.424896 5.752269 1.506068 4.279592 2.943848 2.798573 3.832987 6.841339 4.496707 5.793564 5.114664 2.542499 1.510630 2.541442 0.000000 4.688795 5.453116 3.368217 4.149382 1.394280 1.255217 5.789673 2.469885 5.331202 3.881706 4.499130 3.202279 1.495216 2.528502 3.945079 3.017262 0.000000 4.331249 1.474214 3.425823 8.559215 6.154817 7.179210 9.191143 4.196801 3.015983 3.800888 2.466223 3.168852 5.427741 6.158435 5.958851 7.580046 6.226128 0.000000 5.232613 7.969557 7.992332 1.404084 6.551170 5.351581 1.251910 5.781064 8.412209 5.940505 7.451993 7.160677 4.732207 3.432616 3.395856 2.484363 5.414947 9.296151 0.000000 6.321425 9.075466 9.168597 2.392337 7.524068 6.509142 2.470002 6.867380 9.277436 6.911483 8.468854 8.281520 5.889711 4.665499 4.516614 3.797772 6.530302 10.457746 1.511940 0.000000 2.486282 3.288087 4.168447 5.026250 4.402878 5.449826 6.272186 2.171431 2.708668 1.100223 2.275611 2.948403 3.053239 3.315699 2.903977 4.723859 4.308593 4.620447 5.868569 6.627466 0.000000 2.438250 5.280022 6.066526 2.902950 5.741337 5.024456 2.687053 3.908969 6.238024 3.688714 5.091785 5.106788 3.383354 2.158287 1.103841 2.622462 4.647718 6.611292 2.940245 4.164020 3.949173 0.000000 2.478161 5.080153 5.821328 2.838087 5.226436 5.140066 3.682531 3.393560 5.348398 2.939704 4.510888 4.708770 3.115489 2.169537 1.105386 3.000099 4.454007 6.513310 3.298842 4.091497 2.715057 1.780634 0.000000 5.017468 3.101080 3.067697 8.040721 4.772040 6.653720 9.417666 3.556910 1.017457 3.349646 2.116819 2.655438 4.899615 5.921344 6.015118 7.346085 5.449447 3.272803 9.081974 9.959928 3.526114 7.022083 6.146311 0.000000 4.389104 2.763458 4.271566 7.929172 5.804803 7.429795 9.083611 3.911752 1.018688 3.013423 2.115575 3.444009 5.273093 5.954494 5.609190 7.440227 6.204770 3.360667 8.783109 9.557853 2.941933 6.558864 5.578520 1.743486 0.000000 5.068559 6.956245 5.736389 2.088574 3.824395 2.195359 3.628021 4.110136 7.180468 5.047260 6.204431 5.287837 2.707753 2.191813 3.504789 1.096717 2.592369 8.001572 3.206248 4.350988 5.278446 3.700695 3.914801 7.551696 7.872544 0.000000 4.389191 6.692666 6.221651 2.123022 5.081591 3.456592 2.299711 4.453964 7.459762 5.039608 6.284306 5.636087 3.240202 2.162750 2.850502 1.107048 3.727226 7.805218 2.501137 3.978180 5.406063 2.520150 3.507687 8.001892 8.045456 1.803938 0.000000 4.636182 2.058110 4.405797 9.117682 7.119207 7.943065 9.497950 5.033014 3.957156 4.507723 3.363966 4.138322 6.183341 6.757125 6.397257 8.142601 7.060461 1.100343 9.724518 10.909574 5.335236 6.910028 6.993197 4.298740 4.122040 8.647276 8.244921 0.000000 4.679427 2.135165 2.784328 8.512253 5.682570 6.627205 9.197403 4.087431 3.475801 4.088677 2.795085 2.900845 5.194172 6.056154 6.108980 7.393526 5.770344 1.105704 9.318975 10.556919 5.012085 6.748561 6.774850 3.518173 4.061248 7.693835 7.592722 1.808740 0.000000 5.057076 2.139207 3.759426 9.199039 6.462661 7.781043 9.998282 4.678907 2.708230 4.228753 2.726238 3.558733 6.011183 6.834321 6.648580 8.294587 6.745740 1.107435 10.002943 11.085349 4.863230 7.395116 7.072569 2.770949 2.919342 8.673187 8.625254 1.806038 1.808438 0.000000 6.300688 6.370577 3.494725 5.811106 0.994869 2.401766 7.651767 3.659565 5.698561 5.078441 5.254674 3.817238 3.247788 4.424370 5.768311 4.853547 1.962113 6.844407 7.157690 8.115989 5.392894 6.562002 6.136848 5.466573 6.647768 4.211957 5.604954 7.812380 6.260809 7.130785 0.000000 6.165586 8.819574 8.965208 2.547345 7.288700 6.609014 3.260294 6.601035 8.774692 6.546765 8.107699 8.018262 5.754707 4.637094 4.419682 4.032746 6.452324 10.230347 2.163517 1.101998 6.103697 4.299086 3.758637 9.454962 8.996370 4.574190 4.459262 10.736378 10.394819 10.764615 7.929678 0.000000 7.206304 9.881164 9.662090 2.782283 7.747767 6.592955 3.076275 7.457452 9.993872 7.671669 9.200149 8.864226 6.361007 5.227885 5.342348 4.141769 6.772459 11.225883 2.148893 1.105060 7.399981 5.031940 4.979451 10.607919 10.337864 4.442622 4.337040 11.726028 11.247561 11.850067 8.226357 1.778903 0.000000 6.707008 9.563379 9.947065 3.324072 8.492435 7.439782 2.643150 7.616569 9.920825 7.516644 9.082875 9.015946 6.710347 5.414164 5.027165 4.615748 7.457395 10.966863 2.149636 1.099618 7.241593 4.499066 4.606564 10.666153 10.129324 5.271424 4.607899 11.329023 11.126312 11.625427 9.116596 1.809537 1.793367 0.000000 0.5212796 0.1867425 0.1516389 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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 59114 LenC2= 9996 LenP2D= 31450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.40D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1384.65961071208 -1384.41207876803 0.247531944045 -1384.94803138075 -0.535952612717 -1384.91383612674 0.034195254005 -1385.04978831516 -0.135952188412 -1385.11245229835 -0.062663983198 -1385.11407436529 -0.001622066934 -1385.11432863539 -0.000254270106 -1385.11441472238 -0.000086086987 -1385.11441720161 -0.000002479233 -1385.11433134988 0.000085851736 -1385.11433070870 0.000000641180 -1385.11433174427 -0.000001035571 -1385.11433181710 -0.000000072831 -1385.11433183446 -0.000000017363 -1385.11433183657 -0.000000002109 -1385.11433183671 -0.000000000138 -1385.11433183677 -0.000000000058 -1385.11433183668 0.000000000085 -1385.11433184 19 1.381549234278e+03 -6.853455360471e+03 2.289035440974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.44836147e-01 3.77042907e-01 1.68969307e+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 33 34 16 8 8 8 8 8 8 7 7 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 0.015803221 0.030893394 -0.022207504 -0.030774283 0.026123734 0.010810303 0.020146981 -0.062031481 0.003024912 -0.003304652 0.022323356 0.024631909 -0.011681342 -0.005382827 0.031679911 0.003319910 -0.036027402 -0.038113823 -0.007859432 -0.027498283 -0.031719080 -0.035000516 0.001427593 0.012917756 0.013853399 0.004919839 0.006736722 0.007251405 0.008162634 -0.016558821 0.020502609 -0.001773836 0.037726591 0.019342075 0.027749097 -0.017810093 -0.022622007 0.002897492 -0.006194690 -0.016171275 0.022114428 -0.004302082 -0.012339406 -0.011329695 0.009359224 0.034021635 -0.026305317 -0.023280751 0.004461940 0.021762291 0.007028382 0.024662568 -0.013018665 -0.017567409 -0.013510483 0.021630838 0.026493334 -0.006142120 0.000161439 0.001007739 0.000872242 0.004680462 0.001960436 -0.003200250 0.001546247 -0.004005397 -0.004769799 0.003609560 0.003793608 0.011114194 -0.002013686 -0.005187905 -0.010243819 0.005823579 0.002317025 -0.000607798 -0.007662281 -0.001985539 -0.003659515 0.000126450 -0.007070352 0.001926251 0.005168927 -0.003304495 -0.000764699 -0.009491398 0.001195314 0.004455375 -0.003001725 0.007738304 -0.001555754 -0.013939318 0.001148605 0.002914432 0.006854049 0.003667074 0.003352279 0.002691960 0.007088865 -0.003793365 -0.001191454 -0.001018076 0.062031481 0.016611815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1385.17354306134 -1385.17355524229 -0.000012180951 -1385.17355508785 0.000000154442 -1385.17355527185 -0.000000184005 -1385.17355527915 -0.000000007295 -1385.17355528082 -0.000000001672 -1385.17355528092 -0.000000000102 -1385.17355528091 0.000000000013 -1385.17355528 8 1.379774337283e+03 -6.803658467112e+03 2.265930954985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.089090 -18.821251 -18.814899 -18.780044 -18.775836 -18.772358 -18.770812 -14.065166 -14.006507 -10.056080 -10.041501 -10.021615 -10.015762 -9.983034 -9.981563 -9.966152 -9.955230 -9.944351 -9.937942 -9.917006 -7.689549 -5.712495 -5.709398 -5.697717 -1.030757 -1.014996 -0.984635 -0.950609 -0.949259 -0.939556 -0.914555 -0.826989 -0.782539 -0.744199 -0.711892 -0.678839 -0.655755 -0.631377 -0.617303 -0.606980 -0.564240 -0.542544 -0.515557 -0.505359 -0.493285 -0.475027 -0.461381 -0.454694 -0.441553 -0.433845 -0.427188 -0.425548 -0.416576 -0.412811 -0.406005 -0.404046 -0.393374 -0.387339 -0.385088 -0.375119 -0.372641 -0.362452 -0.352239 -0.348293 -0.340277 -0.333764 -0.321395 -0.309541 -0.295961 -0.285789 -0.280795 -0.270061 -0.254600 -0.246052 -0.241257 -0.220860 -0.215874 -0.212781 -0.198580 -0.105499 -0.056709 -0.055827 -0.008820 -0.005547 0.019860 0.034958 0.041070 0.050679 0.060296 0.077362 0.083288 0.085877 0.096445 0.113377 0.114621 0.120943 0.124797 0.129493 0.135877 0.137908 0.147770 0.152934 0.160541 0.164937 0.169969 0.171695 0.180413 0.185551 0.190056 0.196730 0.204185 0.208450 0.229720 0.238931 0.240660 0.247496 0.249066 0.255968 0.258386 0.269305 0.274758 0.289513 0.292829 0.302322 0.305375 0.321084 0.323081 0.327805 0.339632 0.348519 0.357593 0.374305 0.376616 0.386378 0.392127 0.399862 0.413019 0.422388 0.429641 0.443669 0.457841 0.465413 0.473666 0.479772 0.491892 0.500912 0.510493 0.529109 0.530916 0.550323 0.554041 0.570112 0.577942 0.594980 0.599765 0.627251 0.629811 0.642810 0.658317 0.681259 0.684523 0.699006 0.705434 0.717863 0.740077 0.757429 0.770247 0.788623 0.800127 0.810764 0.824969 0.830471 0.844562 0.857685 0.865353 0.871717 0.889101 0.894850 0.915475 0.919509 0.942494 0.951945 0.957455 0.984450 0.994741 1.007334 1.035713 1.042388 1.053226 1.058537 1.080931 1.091525 1.105621 1.112251 1.122892 1.142391 1.164992 1.172426 1.227022 1.241529 1.260970 1.286098 1.294638 1.313322 1.393767 1.530292 1.575556 1.636677 1.660963 1.692193 1.725106 1.729771 5.141846 5.153133 5.266695 7.416689 22.315877 22.357941 22.429142 22.503600 22.516656 22.545022 22.576968 22.599100 22.603511 22.626709 22.718674 31.461859 31.518186 41.442701 41.490051 41.516957 41.520766 41.541259 41.548714 191.658375 121.096187 29.115800 29.116098 29.116911 29.117171 29.117056 29.116835 22.043782 22.047588 15.956378 15.958174 15.956092 15.959753 15.954976 15.957156 15.957128 15.955802 15.956131 15.958268 15.954869 18.393449 17.454667 17.459111 17.474726 2.495497 2.484664 2.373054 2.533275 2.810312 2.809569 2.111232 1.983029 1.650420 1.769988 1.628833 1.674097 1.727795 1.649093 1.823475 1.755011 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74110 1.22726 0.97882 1.00736 1.08579 0.87510 1.78858 1.80524 1.79989 0.21269 0.20999 0.21105 0.56970 0.78509 0.71377 0.32818 0.76218 0.62009 1.13242 0.85931 0.94653 0.91881 1.07269 1.20184 1.13028 0.25981 0.41745 0.31747 1.13254 0.85913 0.98042 0.84689 1.24974 1.09920 1.02415 0.38010 0.25259 0.35824 1.13245 0.85925 0.95327 0.90294 1.09974 1.12095 1.18182 0.31067 0.31044 0.38509 1.13237 0.85936 0.95505 0.89490 1.21404 1.06020 1.17011 0.43605 0.27027 0.40806 1.13254 0.85914 0.97581 0.86761 1.05404 1.21036 1.10807 0.31412 0.35744 0.36471 1.13254 0.85915 0.97611 0.86068 1.18459 1.13590 1.05447 0.41631 0.40172 0.22410 1.15929 0.83085 0.83160 0.72021 0.96660 0.95917 1.13686 0.07233 0.09017 0.39735 1.15907 0.83139 0.81224 0.73173 1.11406 0.97728 1.05474 0.41931 0.21420 0.32603 1.17447 0.81397 0.72126 0.80607 0.87432 0.76772 0.91173 0.05415 0.08825 0.29125 1.17453 0.81378 0.74780 0.52232 0.84701 0.85923 0.77208 0.00225 0.09273 -0.03149 1.17462 0.81398 0.79460 0.25937 0.83010 0.88538 0.74497 0.16238 0.05821 0.16313 1.17430 0.81401 0.75474 0.37028 0.84945 0.89373 0.85546 -0.01949 -0.02947 0.17829 1.17442 0.81397 0.75509 0.38046 0.89812 0.89483 0.76156 -0.07178 -0.16456 0.15694 1.17427 0.81415 0.70512 0.88324 0.83834 0.87311 0.95162 0.17543 0.15540 0.27039 1.17437 0.81405 0.74050 0.71948 0.79702 0.90761 0.89874 0.07095 0.18750 0.18053 1.17461 0.81383 0.80394 0.24172 0.77842 0.90537 0.76394 0.13249 0.15107 0.11108 1.17435 0.81429 0.74695 0.68460 0.75489 0.94292 0.93544 0.09409 0.19679 0.18328 1.17471 0.81402 0.81617 0.22147 0.79533 0.75582 0.86736 0.09446 0.10475 0.05371 1.17417 0.81433 0.72722 0.71518 0.90227 0.93136 0.91295 0.18132 0.20613 0.18536 0.51079 0.17028 0.50396 0.19516 0.50429 0.21372 0.49166 0.18195 0.49277 0.19796 0.50837 0.20076 0.50227 0.23069 0.51311 0.25210 0.51115 0.24240 0.51185 0.27904 0.47094 0.13857 0.50400 0.24707 0.50163 0.24433 0.50475 0.24757 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 S O O O O O O N N 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 0.278119 -0.256616 -0.182985 -0.256620 -0.400396 -0.243835 -0.245568 -0.164445 -0.640061 -0.503173 0.199766 0.113255 0.158696 0.400944 -0.841070 -0.490733 0.123534 -0.527606 0.302205 -0.750286 0.318930 0.300876 0.281988 0.326394 0.309275 0.290876 0.267044 0.234797 0.246448 0.209111 0.390490 0.248930 0.254040 0.247676 0.00000 4.09116733e-01 5.06916840e-01 1.76831458e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0399 1.2885 4.4946 4.7899 -101.7100 -125.8125 -124.5872 0.8007 -2.9542 2.9712 15.6599 -8.4426 -7.2173 0.8007 -2.9542 2.9712 40.7352 -69.8489 2.1817 -9.2347 31.5334 64.5677 33.1390 -16.9249 41.2647 -10.9912 -5369.2925 -1838.4193 -616.2763 230.1448 -234.3809 108.8572 36.3432 -86.8698 150.5134 -1420.4997 -1132.4645 -397.9974 153.2971 -34.6080 102.2210 0 -1385.1735553 9.048E-9 7.75E-6 11.642743,-6.276848,-5.365895,0.5953224,-2.196341,2.2090205 C01 [X(C11H14N2O6S1)] 0.4091167 0.5069168 1.7683146 @ 0.000002526 -0.000001538 -0.000004614 -0.000007718 0.000006737 0.000010336 0.000005047 0.000005935 -0.000000184 -0.000010111 0.000007737 0.000013571 0.000002777 0.000001728 0.000008498 0.000005276 0.000002227 0.000012757 -0.000006027 -0.000003603 0.000010112 0.000012318 -0.000019824 -0.000014656 0.000004078 0.000008363 -0.000005862 0.000001764 0.000014916 0.000004035 0.000008779 0.000000274 -0.000040319 -0.000018408 0.000000388 0.000011483 -0.000001078 0.000001370 0.000013903 0.000002930 -0.000001073 -0.000002211 -0.000006514 -0.000002965 -0.000003717 0.000010385 -0.000011641 -0.000001862 -0.000005228 -0.000003400 -0.000003663 0.000003622 -0.000004691 -0.000000267 0.000002276 -0.000006386 -0.000002361 0.000000896 0.000001044 0.000006665 0.000000749 0.000003561 -0.000005812 -0.000002811 -0.000003926 0.000000986 0.000001326 0.000002682 -0.000001448 0.000000982 0.000004918 -0.000004536 0.000003708 0.000002468 -0.000006668 0.000000096 -0.000001480 0.000008714 -0.000001842 -0.000003024 0.000007603 -0.000008686 -0.000004689 -0.000013892 -0.000001775 -0.000003652 -0.000006464 -0.000004101 0.000004238 -0.000011433 0.000003391 0.000004935 0.000008571 0.000002167 0.000000875 0.000002647 0.000000987 -0.000001419 0.000007016 -0.000001781 -0.000001084 0.000003075 288.1924999999998 AuxInfo=1/0/N:20,18,16,15,19,14,13,17,12,10,11,9,8,7,5,6,3,2,4,1/CRV:5.3,6.3,7.3,8.3,9.3,14.1,16.1,17.1/rA:34SOO1OOO1O1NNCCC3C3C3CCC3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s9s10;s3s8s11;s8;s13;s1s14;s4s14;s5s6s13;s2;s4s7;s19;s10;s15;s15;s9;s9;s16;s16;s18;s18;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000103873 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H14N2O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1924999999998 0 1 AuxInfo=1/0/N:20,18,16,15,19,14,13,17,12,10,11,9,8,7,5,6,3,2,4,1/CRV:5.3,6.3,7.3,8.3,9.3,14.1,16.1,17.1/rA:34SOO1OOO1O1NNCCC3C3C3CCC3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s9s10;s3s8s11;s8;s13;s1s14;s4s14;s5s6s13;s2;s4s7;s19;s10;s15;s15;s9;s9;s16;s16;s18;s18;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27599.inp" -scrdir="/scratch/" chk=000103873-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103873 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 32 16 16 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 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 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| 0.000149 0.000042 0.046534 0.015990 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.372847e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1772.7796701143 236 548 236 79 79 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 34 34 34 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 0 288.1924999999998 AuxInfo=1/0/N:20,18,16,15,19,14,13,17,12,10,11,9,8,7,5,6,3,2,4,1/CRV:5.3,6.3,7.3,8.3,9.3,14.1,16.1,17.1/rA:34SOO1OOO1O1NNCCC3C3C3CCC3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s9s10;s3s8s11;s8;s13;s1s14;s4s14;s5s6s13;s2;s4s7;s19;s10;s15;s15;s9;s9;s16;s16;s18;s18;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.928271 0.000000 4.616737 3.330556 0.000000 4.806201 7.277268 6.897072 0.000000 5.367040 5.543923 2.978076 5.213406 0.000000 5.505015 6.462543 4.303771 4.168754 2.322870 0.000000 5.123099 7.911487 8.142338 2.339387 7.044979 5.644623 0.000000 2.767471 3.169650 2.451011 4.729162 2.707108 3.617825 6.047840 0.000000 4.149369 2.446626 3.275543 7.464678 4.881627 6.550382 8.711596 3.133581 0.000000 1.884220 2.458667 3.384816 5.106655 4.103042 4.990369 6.164458 1.485340 2.558672 0.000000 2.969596 1.463728 2.617613 6.570229 4.383916 5.643330 7.611649 2.135690 1.425886 1.575444 0.000000 3.516013 2.566648 1.243224 6.118620 3.026055 4.306940 7.344535 1.420303 2.498331 2.144839 1.580913 0.000000 3.228174 4.403881 3.303721 3.593482 2.383377 2.458125 5.037477 1.409981 4.521470 2.578138 3.526532 2.624185 0.000000 2.907181 4.959466 4.563408 2.462318 3.629137 3.047327 3.686441 2.425461 5.366546 2.992207 4.298110 3.757756 1.382058 0.000000 1.901503 4.590023 5.231669 2.912136 4.883595 4.554242 3.486182 2.933442 5.252162 2.698177 4.179593 4.200332 2.555177 1.522216 0.000000 4.222422 6.424895 5.752269 1.506068 4.279591 2.943848 2.798574 3.832987 6.841339 4.496706 5.793564 5.114664 2.542499 1.510630 2.541443 0.000000 4.688795 5.453116 3.368217 4.149382 1.394280 1.255217 5.789673 2.469885 5.331201 3.881705 4.499130 3.202278 1.495216 2.528502 3.945079 3.017262 0.000000 4.331249 1.474213 3.425824 8.559215 6.154817 7.179210 9.191143 4.196800 3.015982 3.800888 2.466223 3.168852 5.427741 6.158435 5.958851 7.580046 6.226127 0.000000 5.232613 7.969556 7.992332 1.404084 6.551170 5.351581 1.251909 5.781064 8.412208 5.940505 7.451993 7.160677 4.732207 3.432616 3.395856 2.484362 5.414947 9.296150 0.000000 6.321425 9.075465 9.168597 2.392337 7.524068 6.509142 2.470001 6.867380 9.277436 6.911482 8.468854 8.281520 5.889711 4.665499 4.516614 3.797772 6.530302 10.457745 1.511940 0.000000 2.486281 3.288086 4.168446 5.026250 4.402877 5.449826 6.272187 2.171431 2.708667 1.100223 2.275610 2.948403 3.053239 3.315699 2.903978 4.723859 4.308593 4.620447 5.868570 6.627466 0.000000 2.438250 5.280022 6.066526 2.902949 5.741337 5.024456 2.687053 3.908969 6.238024 3.688714 5.091786 5.106789 3.383354 2.158287 1.103841 2.622462 4.647718 6.611292 2.940245 4.164019 3.949173 0.000000 2.478161 5.080152 5.821328 2.838087 5.226435 5.140066 3.682531 3.393560 5.348397 2.939704 4.510888 4.708770 3.115488 2.169536 1.105386 3.000099 4.454007 6.513310 3.298843 4.091498 2.715058 1.780634 0.000000 5.017467 3.101080 3.067697 8.040720 4.772040 6.653719 9.417666 3.556910 1.017457 3.349646 2.116818 2.655438 4.899615 5.921344 6.015118 7.346084 5.449447 3.272803 9.081973 9.959927 3.526113 7.022083 6.146310 0.000000 4.389103 2.763458 4.271567 7.929172 5.804804 7.429796 9.083612 3.911753 1.018688 3.013424 2.115575 3.444010 5.273094 5.954494 5.609190 7.440227 6.204771 3.360666 8.783110 9.557854 2.941933 6.558864 5.578520 1.743487 0.000000 5.068558 6.956244 5.736388 2.088573 3.824395 2.195359 3.628021 4.110136 7.180467 5.047259 6.204431 5.287836 2.707752 2.191813 3.504789 1.096717 2.592369 8.001571 3.206247 4.350988 5.278446 3.700694 3.914800 7.551695 7.872544 0.000000 4.389192 6.692666 6.221651 2.123022 5.081591 3.456593 2.299711 4.453964 7.459762 5.039607 6.284307 5.636087 3.240203 2.162751 2.850502 1.107049 3.727227 7.805218 2.501137 3.978180 5.406063 2.520150 3.507687 8.001892 8.045457 1.803938 0.000000 4.636181 2.058111 4.405798 9.117682 7.119208 7.943066 9.497950 5.033015 3.957156 4.507724 3.363966 4.138322 6.183342 6.757126 6.397257 8.142602 7.060461 1.100343 9.724519 10.909574 5.335235 6.910029 6.993197 4.298740 4.122039 8.647276 8.244921 0.000000 4.679427 2.135166 2.784329 8.512253 5.682570 6.627205 9.197403 4.087432 3.475801 4.088678 2.795086 2.900845 5.194173 6.056154 6.108981 7.393526 5.770345 1.105704 9.318976 10.556920 5.012085 6.748562 6.774850 3.518173 4.061248 7.693835 7.592722 1.808740 0.000000 5.057076 2.139208 3.759427 9.199040 6.462662 7.781044 9.998282 4.678908 2.708231 4.228754 2.726239 3.558734 6.011183 6.834321 6.648580 8.294588 6.745741 1.107435 10.002943 11.085350 4.863230 7.395116 7.072570 2.770950 2.919342 8.673187 8.625254 1.806038 1.808439 0.000000 6.300687 6.370576 3.494724 5.811105 0.994869 2.401765 7.651767 3.659565 5.698561 5.078441 5.254674 3.817237 3.247788 4.424370 5.768311 4.853546 1.962113 6.844407 7.157690 8.115989 5.392894 6.562002 6.136848 5.466572 6.647768 4.211956 5.604955 7.812380 6.260809 7.130786 0.000000 6.165586 8.819574 8.965207 2.547345 7.288700 6.609014 3.260293 6.601034 8.774692 6.546765 8.107698 8.018261 5.754707 4.637093 4.419682 4.032746 6.452324 10.230346 2.163518 1.101998 6.103697 4.299086 3.758637 9.454961 8.996370 4.574190 4.459262 10.736378 10.394819 10.764615 7.929677 0.000000 7.206305 9.881164 9.662090 2.782283 7.747766 6.592955 3.076275 7.457452 9.993872 7.671669 9.200149 8.864226 6.361007 5.227885 5.342348 4.141769 6.772458 11.225883 2.148893 1.105060 7.399982 5.031939 4.979451 10.607919 10.337865 4.442622 4.337039 11.726028 11.247561 11.850068 8.226357 1.778904 0.000000 6.707009 9.563379 9.947065 3.324072 8.492435 7.439782 2.643149 7.616569 9.920825 7.516644 9.082875 9.015946 6.710347 5.414164 5.027165 4.615748 7.457395 10.966863 2.149637 1.099617 7.241594 4.499065 4.606564 10.666152 10.129324 5.271424 4.607899 11.329024 11.126313 11.625428 9.116596 1.809536 1.793367 0.000000 C11H14N2O6S 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 0 288.1924999999998 AuxInfo=1/0/N:20,18,16,15,19,14,13,17,12,10,11,9,8,7,5,6,3,2,4,1/CRV:5.3,6.3,7.3,8.3,9.3,14.1,16.1,17.1/rA:34SOO1OOO1O1NNCCC3C3C3CCC3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s9s10;s3s8s11;s8;s13;s1s14;s4s14;s5s6s13;s2;s4s7;s19;s10;s15;s15;s9;s9;s16;s16;s18;s18;s18;s5;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5212797 0.1867425 0.1516389 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= 59114 LenC2= 9996 LenP2D= 31450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.40D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1384.72550792309 -1384.37373866764 0.351769255449 -1384.97048551369 -0.596746846047 -1384.98653372371 -0.016048210017 -1385.16300472123 -0.176470997528 -1385.17105159002 -0.008046868782 -1385.17325611968 -0.002204529663 -1385.17346130452 -0.000205184836 -1385.17350235479 -0.000041050270 -1385.17350784093 -0.000005486141 -1385.17362458392 -0.000116742991 -1385.17362476405 -0.000000180130 -1385.17362487611 -0.000000112064 -1385.17362505315 -0.000000177034 -1385.17362510495 -0.000000051805 -1385.17362510677 -0.000000001816 -1385.17362510693 -0.000000000160 -1385.17362510700 -0.000000000071 -1385.17362510702 -0.000000000020 -1385.17362511 19 1.379773920877e+03 -6.803657495465e+03 2.265930279367e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728690. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 4.59D+02 1.26D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 2.04D+02 2.62D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 5.07D-01 7.29D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 5.05D-04 1.43D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 88 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 8.20D-08 1.96D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 13 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 8.21D-12 2.42D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.31D-15 5.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 512 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.451 -18.285 168.843 -5.410 2.299 123.149 407.851 -70.738 323.382 -26.252 15.722 241.481 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3382.200S 2017-07-29T07:14:44.000+02:00 -88.08912 -18.82125 -18.81490 -18.78005 -18.77583 -18.77236 -18.77081 -14.06518 -14.00652 -10.05609 -10.04150 -10.02162 -10.01576 -9.98305 -9.98157 -9.96616 -9.95525 -9.94436 -9.93794 -9.91700 -7.68958 -5.71252 -5.70943 -5.69775 -1.03076 -1.01500 -0.98463 -0.95061 -0.94926 -0.93956 -0.91456 -0.82699 -0.78255 -0.74421 -0.71189 -0.67884 -0.65576 -0.63138 -0.61731 -0.60698 -0.56425 -0.54255 -0.51556 -0.50536 -0.49329 -0.47503 -0.46139 -0.45470 -0.44155 -0.43385 -0.42719 -0.42555 -0.41658 -0.41281 -0.40601 -0.40405 -0.39338 -0.38734 -0.38509 -0.37512 -0.37264 -0.36246 -0.35224 -0.34830 -0.34028 -0.33377 -0.32140 -0.30954 -0.29596 -0.28579 -0.28080 -0.27006 -0.25460 -0.24606 -0.24126 -0.22087 -0.21588 -0.21279 -0.19861 -0.10550 -0.05671 -0.05583 -0.00882 -0.00555 0.01985 0.03496 0.04106 0.05066 0.06029 0.07736 0.08328 0.08587 0.09645 0.11337 0.11462 0.12095 0.12480 0.12948 0.13588 0.13791 0.14777 0.15293 0.16055 0.16494 0.16996 0.17168 0.18042 0.18553 0.19006 0.19672 0.20418 0.20843 0.22971 0.23891 0.24066 0.24749 0.24904 0.25597 0.25838 0.26932 0.27474 0.28950 0.29283 0.30228 0.30540 0.32108 0.32305 0.32779 0.33962 0.34851 0.35760 0.37432 0.37657 0.38639 0.39211 0.39982 0.41298 0.42236 0.42964 0.44369 0.45782 0.46540 0.47366 0.47977 0.49187 0.50085 0.51047 0.52908 0.53091 0.55031 0.55400 0.57010 0.57791 0.59498 0.59975 0.62724 0.62980 0.64275 0.65832 0.68125 0.68454 0.69899 0.70549 0.71784 0.74006 0.75743 0.77023 0.78864 0.80014 0.81076 0.82497 0.83047 0.84457 0.85767 0.86535 0.87172 0.88910 0.89490 0.91545 0.91950 0.94249 0.95194 0.95745 0.98445 0.99475 1.00732 1.03569 1.04238 1.05320 1.05853 1.08093 1.09154 1.10563 1.11225 1.12288 1.14239 1.16497 1.17247 1.22703 1.24153 1.26097 1.28609 1.29462 1.31336 1.39374 1.53025 1.57555 1.63668 1.66095 1.69218 1.72510 1.72978 5.14179 5.15310 5.26667 7.41666 22.31586 22.35794 22.42914 22.50360 22.51665 22.54502 22.57696 22.59910 22.60351 22.62670 22.71866 31.46185 31.51818 41.44270 41.49005 41.51696 41.52077 41.54126 41.54872 191.65834 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 S O O O O O O N N 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 0.278248 -0.256591 -0.183011 -0.256591 -0.400394 -0.243789 -0.245574 -0.164239 -0.640053 -0.503636 0.199893 0.113242 0.158473 0.401059 -0.840961 -0.490732 0.123470 -0.527656 0.302216 -0.750276 0.318954 0.300839 0.281972 0.326412 0.309290 0.290886 0.267054 0.234804 0.246460 0.209117 0.390490 0.248925 0.254030 0.247672 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 S O O O O O O N N C C C C C C C C C C C 0.278248 -0.256591 -0.183011 -0.256591 -0.009905 -0.243789 -0.245574 -0.164239 -0.004352 -0.184682 0.199893 0.113242 0.158473 0.401059 -0.258150 0.067208 0.123470 0.162725 0.302216 0.000350 0.00000 -4.21684020e-01 -2.00321506e-01 1.82574945e+00 2.42451072e+02 -1.82845308e+01 1.68843077e+02 -5.40970897e+00 2.29859692e+00 1.23149028e+02 -5.1759 -0.0015 -0.0005 0.0012 1.6259 9.8508 24.7133 36.1824 40.4384 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0977 36.1555 40.4035 47.9189 58.3994 78.2040 87.3449 97.8285 113.6161 122.2963 136.6453 155.7738 165.6034 177.4467 211.1457 218.3636 245.4933 271.2535 278.9202 304.2440 312.7982 327.4948 347.2662 357.8151 399.7450 428.1632 437.0467 474.0289 483.1326 543.0747 549.9299 572.6403 608.3936 611.8600 615.3026 656.3096 664.2213 705.1231 731.3250 748.3529 761.2863 792.2216 799.7371 853.0344 877.5850 913.3746 941.4353 974.1569 992.8194 1002.1175 1030.0155 1035.3033 1042.5035 1065.3291 1111.1488 1114.5433 1140.0837 1147.3056 1168.9349 1189.6002 1202.1443 1212.9319 1235.5287 1244.5166 1280.2150 1295.8552 1302.5363 1346.9845 1383.7402 1386.3929 1424.2776 1425.7669 1452.2403 1454.4315 1459.6358 1464.9373 1479.1451 1609.2218 1615.6708 1629.7363 1648.8777 1716.7270 2966.9282 3005.4761 3007.9412 3008.9143 3058.8945 3075.4696 3077.0272 3098.9926 3120.7869 3140.6160 3143.3902 3530.0592 3533.8824 3676.9595 5.3502 2.7966 5.7693 1.5939 3.8229 4.0762 5.8142 2.7720 3.9103 6.1098 1.6807 5.1922 4.8942 2.8448 5.0284 6.4525 3.9283 4.0224 4.6931 2.9099 2.0638 2.8788 2.4225 3.1804 2.1341 5.2069 3.1814 4.2600 3.9003 2.2495 4.5508 3.1494 3.4429 3.7302 3.3142 4.6859 5.7608 5.9883 8.5667 5.2042 5.6959 4.7787 6.0292 1.8960 3.1346 6.0245 4.4711 6.8557 1.9335 3.6503 3.1051 7.8613 1.7080 3.3071 2.1444 1.3378 1.6441 1.3690 1.2699 2.6925 1.8155 2.1461 1.2266 1.2976 2.0568 3.3680 2.6487 1.4226 1.2398 7.3620 1.1359 1.0944 1.0600 1.0519 1.0549 1.0946 1.0515 7.8827 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