Gaussian 09 GINC-KIMIK2022 CBGUSER 000079955 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 388.35459999999983 0 1 AuxInfo=1/0/N:24,19,22,25,18,21,15,17,23,14,20,12,13,16,11,10,7,8,9,4,5,6,1,3,2/E:(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,21.1,22.1/rA:37SSSOO1O1OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s2;s2;s2;s3;s3;s3;;;s1;s2s12;s10s12;s13;s1s10;s16;s14;s15s18;s3;s17s20;s17;s11s20;s15;s22s23;s18;s19;s21;s22;s24;s24;s24;s25;s11;s11;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24835.inp" -scrdir="/scratch/" chk=000079955.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 000079955 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 32 32 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R38 R39 1 1 2 2 2 2 3 3 3 3 4 7 10 10 11 11 11 12 12 13 14 15 15 16 17 17 18 18 19 20 20 21 22 22 23 24 24 24 25 12 16 4 5 6 13 7 8 9 20 36 37 14 16 23 34 35 13 14 15 18 19 24 17 21 22 19 26 27 21 23 28 25 29 25 30 31 32 33 1.7243 1.7103 1.631 1.4508 1.4502 1.7616 1.6334 1.4542 1.4532 1.7511 0.9859 0.9861 1.3874 1.3126 1.4124 1.0101 1.0116 1.4042 1.3981 1.3972 1.412 1.3906 1.4964 1.444 1.3941 1.3943 1.398 1.0863 1.0873 1.395 1.395 1.0841 1.3947 1.0873 1.3949 1.0973 1.0939 1.0942 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 5 5 6 7 7 7 8 8 9 2 3 14 23 23 34 1 1 13 2 2 12 10 10 12 13 13 19 1 1 10 16 16 21 14 14 19 15 15 18 3 3 21 17 17 20 17 17 25 11 11 20 15 15 15 30 30 31 22 22 23 1 2 2 2 2 2 2 3 3 3 3 3 3 4 7 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 16 5 6 13 6 13 13 8 9 20 9 20 20 36 37 16 34 35 35 13 14 14 12 15 15 12 18 18 19 24 24 10 17 17 21 22 22 19 26 26 18 27 27 21 23 23 20 28 28 25 29 29 20 25 25 30 31 32 31 32 32 23 33 33 89.6746 107.3965 108.5183 104.6983 121.2962 107.4058 106.3579 107.1018 108.229 105.0534 120.8647 107.7997 106.752 115.5273 115.4103 109.5589 121.0951 119.6061 119.2906 129.0405 109.0809 121.8786 122.7686 118.9363 118.295 115.1746 126.1497 118.6757 120.866 121.1935 117.9405 116.5109 118.612 124.877 119.9847 119.9077 120.1075 119.7507 120.3118 119.9375 120.5339 120.8983 118.5676 118.6511 121.3619 119.987 119.9464 121.7237 118.2954 119.9504 121.4017 118.6476 121.0653 118.9218 120.0129 110.5963 111.0696 112.3435 106.3748 104.9954 111.1293 119.9958 119.2342 120.77 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 5 6 13 4 4 5 5 6 6 8 9 20 7 7 8 8 9 9 16 16 14 14 34 34 35 35 1 1 14 14 1 1 13 13 2 2 12 12 10 10 12 12 13 13 24 24 13 13 13 19 19 19 1 1 10 10 16 16 22 22 16 16 21 21 14 14 26 26 3 3 23 23 3 3 21 21 17 17 29 29 11 11 20 20 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 12 12 16 16 4 4 4 13 13 13 13 13 13 7 7 7 20 20 20 20 20 20 14 14 16 16 23 23 23 23 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 24 24 24 24 24 24 17 17 17 17 21 21 21 21 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 13 14 10 17 36 36 36 12 15 12 15 12 15 37 37 37 21 23 21 23 21 23 12 18 1 17 20 25 20 25 2 15 2 15 10 18 10 18 19 24 19 24 19 26 19 26 18 27 18 27 30 31 32 30 31 32 21 22 21 22 20 28 20 28 25 29 25 29 15 27 15 27 17 28 17 28 11 25 11 25 23 33 23 33 22 33 22 33 -179.9776 -0.0031 -0.0311 -179.9695 -39.0293 -171.7974 74.9413 -23.8915 156.036 90.0726 -89.9999 -138.6754 41.2521 -52.7131 175.4943 61.7398 -109.9982 69.9615 3.9667 -176.0735 135.2151 -44.8252 -0.0569 179.9325 0.0549 179.9889 -0.9548 179.0119 -179.9083 0.0583 -0.1069 179.9652 179.9215 -0.0064 0.0347 -179.9556 -179.9886 0.0211 -179.9386 0.0184 -0.0079 179.9491 179.9892 0.0443 -0.0216 -179.9666 0.007 179.8347 -179.9514 -0.1237 163.4955 -78.6306 46.5394 -16.5463 101.3276 -133.5024 -20.0649 159.9983 160.0023 -19.9345 -179.9339 -2.1044 0.0028 177.8323 179.9338 -0.2572 -0.0029 179.8061 0.008 -179.8236 179.9532 0.1216 179.9524 2.0491 -0.0079 -177.9112 0.0202 -179.9461 179.9794 0.0131 0.0081 179.9605 -179.806 0.1463 -179.9802 0.0681 -0.0133 -179.9649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 222 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 37 37 37 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= 17391 NPrTT= 87294 LenC2= 13458 LenP2D= 40552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.50D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00125 0.00461 0.00860 0.01111 0.01240 0.01524 0.01593 0.01654 0.01722 0.01869 0.01889 0.01955 0.01959 0.02009 0.02026 0.02053 0.02094 0.02149 0.02155 0.02158 0.02162 0.02164 0.02176 0.02215 0.02306 0.02553 0.03245 0.07116 0.07289 0.09301 0.09983 0.10615 0.11037 0.11753 0.14010 0.15292 0.15838 0.15951 0.15992 0.16004 0.16007 0.16010 0.16025 0.16036 0.16089 0.16289 0.16563 0.17364 0.18438 0.20653 0.21636 0.22382 0.22589 0.23204 0.23517 0.23953 0.24575 0.24974 0.25000 0.25094 0.25144 0.25296 0.27262 0.28898 0.29464 0.30138 0.31412 0.32782 0.33971 0.34292 0.34369 0.35131 0.35137 0.35155 0.35256 0.35492 0.35711 0.38204 0.38561 0.39315 0.42034 0.42237 0.42896 0.43330 0.43410 0.44562 0.45025 0.45555 0.45725 0.46111 0.46262 0.46476 0.46585 0.47684 0.48577 0.49963 0.50450 0.51111 0.57377 0.60745 0.66594 0.88011 0.93229 0.95016 RFO step: Lambda=-1.29519328D-07. 1 2 3 0.00134276 0.00000130 0.00000000 0.00000111 0.00000043 0.00000043 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 R38 R39 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 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 3.41876 3.52314 3.50414 3.04990 3.06098 3.59625 3.50982 3.05140 3.08252 3.50676 1.88967 1.89373 2.64411 2.50286 2.59525 1.94325 1.92200 2.65968 2.72929 2.68448 2.66814 2.69162 2.86914 2.75969 2.67085 2.70475 2.65052 2.06589 2.06850 2.65135 2.70486 2.07224 2.63272 2.06764 2.71517 2.08175 2.08955 2.08692 2.07073 1.52294 1.89499 1.88485 1.69563 2.06620 1.93715 1.94659 1.89320 1.87407 1.69060 2.08715 1.94756 1.92702 1.86649 1.87819 1.96133 2.09362 2.09194 2.09349 2.30787 1.91468 2.06061 2.15253 1.98473 2.14520 2.02254 2.16280 2.09782 2.04170 2.15632 2.08516 2.00324 2.11061 2.16932 2.14186 2.08171 2.05960 2.08874 2.07144 2.12298 2.13218 2.06051 2.09048 2.01574 2.10148 2.16558 2.08541 2.12229 2.07542 2.12416 2.05666 2.10231 2.16046 2.11575 2.00689 1.91999 1.95452 1.94364 1.88260 1.89428 1.86636 2.12458 2.09561 2.06298 3.12652 -0.00660 0.00897 -3.13752 1.55300 -0.70768 -2.72260 0.21717 -2.96438 2.19078 -0.99077 -1.74797 1.35366 1.05940 -1.21892 3.07570 -1.55500 1.55817 0.41734 -2.75268 2.78296 -0.38705 0.00306 -3.13042 -0.00851 3.13816 0.10718 -3.01997 -3.13197 0.02407 -0.02405 -3.12206 3.10850 0.01049 0.00380 3.13761 -3.13068 0.00313 -3.11877 0.02093 -0.01694 3.12276 3.12368 -0.00984 -0.00947 3.14019 0.01021 -3.13837 -3.12957 0.00503 -2.96710 -0.87375 1.21513 0.17255 2.26590 -1.92840 -0.00804 3.13940 3.12818 -0.00757 3.13290 0.00416 -0.01447 3.13998 -3.12904 0.00192 0.01812 -3.13411 0.00262 -3.13187 3.13589 0.00141 3.11304 -0.04107 0.00104 3.13012 0.05359 -3.10163 -3.11898 0.00899 -0.00800 3.12969 -3.13869 -0.00100 3.12293 -0.01483 -0.00542 3.14001 0.00004 -0.00008 -0.00002 0.00002 0.00007 0.00003 0.00011 -0.00014 0.00005 0.00005 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00006 0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 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 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3.41914 3.52294 3.50409 3.04988 3.06110 3.59656 3.51041 3.05105 3.08261 3.50701 1.88966 1.89377 2.64412 2.50291 2.59524 1.94328 1.92200 2.65959 2.72920 2.68455 2.66817 2.69162 2.86912 2.75972 2.67089 2.70477 2.65055 2.06589 2.06850 2.65132 2.70486 2.07224 2.63271 2.06765 2.71521 2.08172 2.08961 2.08692 2.07073 1.52292 1.89536 1.88461 1.69541 2.06606 1.93718 1.94676 1.89318 1.87393 1.69073 2.08716 1.94754 1.92708 1.86662 1.87781 1.96129 2.09364 2.09196 2.09345 2.30783 1.91458 2.06075 2.15248 1.98483 2.14515 2.02261 2.16280 2.09775 2.04166 2.15633 2.08519 2.00333 2.11059 2.16925 2.14190 2.08169 2.05958 2.08872 2.07145 2.12298 2.13222 2.06054 2.09041 2.01569 2.10145 2.16567 2.08536 2.12232 2.07544 2.12421 2.05660 2.10234 2.16051 2.11574 2.00685 1.92006 1.95444 1.94368 1.88266 1.89430 1.86627 2.12456 2.09565 2.06296 3.12686 -0.00663 0.00892 -3.13747 1.55398 -0.70662 -2.72156 0.21562 -2.96609 2.18956 -0.99216 -1.74920 1.35227 1.05839 -1.21983 3.07472 -1.55517 1.55796 0.41720 -2.75285 2.78287 -0.38719 0.00292 -3.13052 -0.00840 3.13817 0.10733 -3.01987 -3.13191 0.02408 -0.02459 -3.12242 3.10836 0.01053 0.00391 3.13766 -3.13089 0.00287 -3.11842 0.02111 -0.01676 3.12276 3.12388 -0.00962 -0.00922 3.14046 0.01001 -3.13856 -3.12960 0.00501 -2.96958 -0.87617 1.21256 0.16990 2.26331 -1.93115 -0.00859 3.13886 3.12773 -0.00800 3.13293 0.00424 -0.01445 3.14004 -3.12908 0.00191 0.01809 -3.13409 0.00260 -3.13189 3.13586 0.00136 3.11302 -0.04112 0.00107 3.13011 0.05352 -3.10166 -3.11909 0.00892 -0.00802 3.12964 -3.13874 -0.00108 3.12303 -0.01470 -0.00535 3.14010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000018 0.009363 0.001343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.687198e-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 R38 R39 1 1 2 2 2 2 3 3 3 3 4 7 10 10 11 11 11 12 12 13 14 15 15 16 17 17 18 18 19 20 20 21 22 22 23 24 24 24 25 12 16 4 5 6 13 7 8 9 20 36 37 14 16 23 34 35 13 14 15 18 19 24 17 21 22 19 26 27 21 23 28 25 29 25 30 31 32 33 1.8091 1.8644 1.8543 1.6139 1.6198 1.9031 1.8573 1.6147 1.6312 1.8557 1.0 1.0021 1.3992 1.3245 1.3733 1.0283 1.0171 1.4074 1.4443 1.4206 1.4119 1.4243 1.5183 1.4604 1.4134 1.4313 1.4026 1.0932 1.0946 1.403 1.4313 1.0966 1.3932 1.0941 1.4368 1.1016 1.1057 1.1044 1.0958 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 4 4 4 5 5 6 7 7 7 8 8 9 2 3 14 23 23 34 1 1 13 2 2 12 10 10 12 13 13 19 1 1 10 16 16 21 14 14 19 15 15 18 3 3 21 17 17 20 17 17 25 11 11 20 15 15 15 30 30 31 22 22 23 1 2 2 2 2 2 2 3 3 3 3 3 3 4 7 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 16 5 6 13 6 13 13 8 9 20 9 20 20 36 37 16 34 35 35 13 14 14 12 15 15 12 18 18 19 24 24 10 17 17 21 22 22 19 26 26 18 27 27 21 23 23 20 28 28 25 29 29 20 25 25 30 31 32 31 32 32 23 33 33 87.2583 108.5749 107.9938 97.1526 118.3844 110.9904 111.5312 108.4722 107.3761 96.8643 119.585 111.5871 110.4099 106.942 107.6122 112.376 119.9555 119.8595 119.9484 132.2313 109.7028 118.0643 123.331 113.7165 122.9108 115.8828 123.9193 120.1962 116.981 123.5481 119.4708 114.7773 120.9289 124.2931 122.7195 119.2734 118.0062 119.6758 118.6848 121.6377 122.1647 118.0583 119.7758 115.4934 120.4062 124.0786 119.485 121.5984 118.9126 121.7055 117.8379 120.4537 123.7854 121.2235 114.9865 110.0075 111.9857 111.3624 107.8652 108.5344 106.9347 121.7297 120.0696 118.2003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 12 12 5 6 13 4 4 5 5 6 6 8 9 20 7 7 8 8 9 9 16 16 14 14 34 34 35 35 1 1 14 14 1 1 13 13 2 2 12 12 10 10 12 12 13 13 24 24 13 13 13 19 19 19 1 1 10 10 16 16 22 22 16 16 21 21 14 14 26 26 3 3 23 23 3 3 21 21 17 17 29 29 11 11 20 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 12 12 16 16 4 4 4 13 13 13 13 13 13 7 7 7 20 20 20 20 20 20 14 14 16 16 23 23 23 23 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 24 24 24 24 24 24 17 17 17 17 21 21 21 21 22 22 22 22 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 13 14 10 17 36 36 36 12 15 12 15 12 15 37 37 37 21 23 21 23 21 23 12 18 1 17 20 25 20 25 2 15 2 15 10 18 10 18 19 24 19 24 19 26 19 26 18 27 18 27 30 31 32 30 31 32 21 22 21 22 20 28 20 28 25 29 25 29 15 27 15 27 17 28 17 28 11 25 11 25 23 33 23 33 22 33 22 179.1362 -0.3779 0.5137 -179.7665 88.9803 -40.5472 -155.9936 12.4429 -169.8467 125.5224 -56.7672 -100.1513 77.5591 60.6993 -69.839 176.2249 -89.0948 89.2768 23.9117 -157.7168 159.4521 -22.1763 0.1755 -179.3601 -0.4876 179.8034 6.1409 -173.0313 -179.4484 1.3794 -1.3778 -178.8807 178.1038 0.6009 0.2175 179.7717 -179.3748 0.1794 -178.6921 1.1994 -0.9707 178.9208 178.9739 -0.5636 -0.5428 179.9197 0.5852 -179.8155 -179.3109 0.2883 -170.0024 -50.0623 69.6218 9.8865 129.8267 -110.4892 -0.4606 179.8741 179.2315 -0.4339 179.5017 0.2385 -0.8289 179.9079 -179.2809 0.11 1.038 -179.5711 0.1499 -179.4427 179.6734 0.0808 178.3638 -2.3531 0.0595 179.3426 3.0706 -177.7105 -178.7041 0.5148 -0.4583 179.3178 -179.8335 -0.0574 178.9306 -0.8495 -0.3103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 388.35459999999983 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11.313998 4.182886 10.162266 12.435404 11.969914 4.701875 5.681892 3.692869 6.937219 1.017077 8.818509 10.223999 8.311233 11.109463 6.287179 4.855933 9.344624 10.669973 3.383938 4.577898 4.033748 2.076391 12.614246 2.647444 9.194665 11.501322 5.517781 4.747441 13.144572 12.967017 13.037029 2.436836 1.770915 0.000000 3.471028 2.349272 7.609026 0.999972 3.205941 2.837350 7.923583 6.518244 9.141744 5.975470 9.802275 3.911438 3.668457 5.345934 4.929245 5.333536 6.245847 6.278108 6.093538 7.334468 6.081810 7.638068 8.584203 5.408910 8.660578 7.327208 7.055677 5.178943 8.004622 6.491411 5.095811 5.390452 9.694999 9.933948 10.655158 0.000000 6.706496 9.790045 2.362244 8.077453 10.577319 10.610091 1.002118 2.994407 3.053033 7.830571 4.564061 8.403471 9.537419 8.735091 10.813690 6.623891 5.597552 10.087809 11.022000 3.673423 4.349475 6.146160 4.479796 12.081612 5.691908 10.480929 12.063850 4.206779 7.181079 12.955627 12.282385 12.145552 6.479432 4.047890 5.448042 8.248712 0.000000 0.3783485 0.0784096 0.0672311 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= 272 272 272 272 272 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 17391 NPrTT= 87294 LenC2= 13123 LenP2D= 39206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.74D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 271 271 271 271 271 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2292.54014714601 -2292.19230749178 0.347839654230 -2293.20710329571 -1.014795803927 -2293.31945984403 -0.112356548323 -2293.61666228287 -0.297202438844 -2293.63617168787 -0.019509404998 -2293.64579275661 -0.009621068735 -2293.64657586323 -0.000783106626 -2293.64674469568 -0.000168832447 -2293.64675372567 -0.000009029987 -2293.64661760317 0.000136122495 -2293.64662690007 -0.000009296895 -2293.64662085461 0.000006045455 -2293.64662838999 -0.000007535378 -2293.64662861620 -0.000000226211 -2293.64662862077 -0.000000004566 -2293.64662862098 -0.000000000209 -2293.64662862102 -0.000000000038 -2293.64662862095 0.000000000065 -2293.64662862 19 2.289627651608e+03 -1.086411350370e+04 3.551784935456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288612 IEndB= 288612 NGot= 939524096 MDV= 939341227 LenX= 939341227 LenY= 939251982 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21834183e+00 -3.37378968e+00 9.83267041e-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 37 16 16 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.005516302 0.067160875 -0.011676631 -0.046987745 -0.077989632 -0.009016779 0.042251705 -0.075173193 0.018949353 -0.058187121 0.027639659 -0.055219017 0.002065956 0.082206930 0.158713665 0.125972132 0.023067357 -0.105448437 -0.052285283 -0.015589523 0.068778728 0.111832321 0.125717638 0.019459363 -0.126824351 0.013661460 -0.109089754 0.001503976 -0.018664348 0.000248284 0.026874829 -0.005600694 0.005470550 0.031356467 0.013397811 0.001916795 -0.025422643 -0.046654104 -0.000630486 0.014319126 -0.027673831 0.004689224 0.022766794 0.017051091 0.000059435 -0.034033638 -0.034588969 0.006355112 0.014208878 0.004695683 0.001646687 -0.000766065 -0.006016125 0.000746602 -0.017170161 -0.020981487 0.002048552 0.033129366 -0.025610177 0.004632646 -0.008769196 0.007048748 0.002264679 -0.018065649 -0.017880021 -0.003443535 -0.066066466 -0.004914842 -0.006747694 0.014332977 -0.007457529 0.006718534 0.019683065 -0.016630064 -0.002519535 -0.003837087 -0.004594775 0.000384891 0.005051988 -0.000042906 0.000696601 0.003816855 0.007292452 0.000857339 0.006390842 -0.001137176 0.000524762 0.000695512 -0.005976156 0.002020297 0.001923775 0.007385513 -0.003451521 0.001980324 0.008318557 -0.002520532 -0.004495269 -0.003106188 -0.001065235 -0.006237485 0.006399086 -0.004135366 -0.001908014 -0.003464617 -0.000741641 -0.006169799 0.007231921 0.003346687 0.002585384 0.001471575 0.005177379 0.158713665 0.039253001 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2293.82357433913 -2293.82360158804 -0.000027248905 -2293.82359709184 0.000004496193 -2293.82360222521 -0.000005133361 -2293.82360217643 0.000000048779 -2293.82360227919 -0.000000102762 -2293.82360229691 -0.000000017726 -2293.82360229751 -0.000000000592 -2293.82360229756 -0.000000000048 -2293.82360229762 -0.000000000067 -2293.82360229764 -0.000000000016 -2293.82360230 11 2.285680243939e+03 -1.061705278561e+04 3.432238930306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288612 IEndB= 288612 NGot= 939524096 MDV= 939341227 LenX= 939341227 LenY= 939251982 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.338410 -88.328922 -88.140947 -18.815641 -18.814044 -18.801252 -18.800318 -18.790509 -18.789815 -14.045695 -14.027108 -10.010112 -9.992500 -9.985624 -9.983348 -9.982521 -9.972157 -9.962312 -9.957940 -9.953883 -9.944304 -9.943675 -9.939172 -9.936924 -9.909854 -7.928734 -7.919126 -7.741398 -5.948370 -5.947294 -5.945970 -5.938457 -5.938037 -5.936344 -5.763633 -5.759027 -5.752273 -1.019815 -1.012031 -0.931642 -0.931191 -0.917872 -0.913722 -0.904463 -0.887752 -0.822920 -0.813092 -0.759181 -0.751200 -0.735188 -0.722848 -0.701230 -0.666691 -0.657799 -0.642112 -0.612361 -0.594696 -0.571189 -0.562986 -0.539521 -0.520918 -0.512474 -0.499455 -0.496257 -0.486101 -0.465060 -0.459094 -0.453509 -0.442729 -0.439101 -0.428169 -0.426835 -0.425044 -0.416567 -0.408676 -0.394953 -0.389842 -0.385502 -0.381882 -0.379260 -0.375999 -0.363816 -0.352408 -0.351941 -0.341364 -0.333318 -0.309041 -0.300192 -0.299028 -0.293386 -0.291940 -0.283154 -0.282740 -0.275988 -0.271024 -0.270614 -0.263487 -0.262891 -0.255119 -0.249280 -0.244164 -0.236908 -0.209366 -0.134463 -0.127876 -0.109749 -0.097479 -0.084672 -0.073456 -0.056949 -0.051995 -0.033199 -0.025648 -0.010733 -0.008814 -0.003303 0.019202 0.024160 0.038223 0.045312 0.049496 0.078410 0.084319 0.092021 0.096654 0.101159 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S 0.74113 1.22719 0.98009 1.00445 1.10577 0.86204 1.78899 1.79665 1.80737 0.21187 0.21042 0.20922 0.58304 0.68527 0.81558 0.29575 0.48485 0.84297 0.74109 1.22729 0.97874 1.00419 1.15269 0.61335 1.79495 1.79776 1.79663 0.20994 0.20965 0.20786 0.66263 0.70148 0.70760 0.45734 0.53559 0.27293 0.74107 1.22732 0.97827 1.00467 1.15735 0.56369 1.79696 1.79784 1.79499 0.20819 0.20851 0.21022 0.70847 0.71534 0.66053 0.34331 0.42199 0.48327 1.13261 0.85922 0.96184 0.95456 1.00926 1.05772 1.28438 0.41303 0.34285 0.54767 1.13289 0.85886 0.98402 1.01683 1.06132 1.21184 0.98226 0.39352 0.48624 0.35495 1.13289 0.85886 0.98333 1.01641 1.17789 1.19504 0.87914 0.46215 0.48771 0.30891 1.13266 0.85918 0.96590 0.95929 1.27280 1.12593 0.93720 0.52651 0.41199 0.36649 1.13289 0.85883 0.98590 1.01356 1.09923 0.99552 1.15956 0.42211 0.36938 0.45165 1.13284 0.85891 0.97852 1.01256 0.89074 1.23279 1.14437 0.32175 0.49764 0.45902 1.15973 0.83028 0.88324 0.75541 0.93721 1.10595 0.88906 -0.02840 0.21140 0.28690 1.15905 0.83134 0.81607 0.76889 0.95934 1.01455 1.17894 0.17767 0.25114 0.51371 1.17436 0.81380 0.73591 0.71354 0.88623 0.88764 0.82148 -0.02188 0.05762 0.28065 1.17439 0.81368 0.73254 0.73883 0.92420 0.75762 0.89338 -0.04232 -0.03118 0.23336 1.17438 0.81394 0.76934 0.33052 0.87506 0.89277 0.82268 -0.03916 -0.17051 0.20495 1.17442 0.81391 0.76160 0.38387 0.90899 0.90438 0.75309 -0.14626 -0.22790 0.19108 1.17452 0.81377 0.75646 0.69823 0.92939 0.81970 0.78564 -0.04961 0.21020 0.26797 1.17427 0.81388 0.74774 0.44409 0.89033 0.91617 0.82728 -0.21425 -0.41089 0.21257 1.17438 0.81402 0.75592 0.55249 0.91765 0.95122 0.74575 0.05421 0.18079 0.21950 1.17439 0.81405 0.75432 0.54344 0.93569 0.90735 0.77155 0.16514 0.07510 0.25020 1.17430 0.81386 0.73151 0.66810 0.89564 0.79028 0.92302 0.10229 -0.08183 0.28036 1.17435 0.81389 0.75032 0.60147 0.90767 0.96527 0.74540 0.05443 0.14921 0.20673 1.17441 0.81394 0.75867 0.56565 0.93679 0.94297 0.72090 0.11438 0.16230 0.20723 1.17443 0.81397 0.77063 0.31904 0.85960 0.92731 0.77016 -0.03207 -0.31158 0.16077 1.17415 0.81430 0.72012 0.74419 0.84995 0.94774 0.94817 0.13240 0.23608 0.23574 1.17432 0.81409 0.74573 0.55318 0.92035 0.90679 0.80719 0.08276 0.09899 0.26248 0.51105 0.22133 0.51394 0.23715 0.50543 0.21601 0.50966 0.20686 0.51113 0.25883 0.50419 0.23599 0.50161 0.21545 0.51248 0.25060 0.46844 0.16056 0.49269 0.18612 0.47048 0.13916 0.47302 0.14198 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 37 S S S O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.347354 0.928298 0.978012 -0.563143 -0.482720 -0.502329 -0.557960 -0.488630 -0.529154 -0.030766 -0.670688 -0.349361 -0.194517 0.326039 0.482817 -0.406251 0.598828 -0.365930 -0.391241 -0.297524 -0.368737 -0.397242 0.547739 -0.802835 -0.365871 0.267621 0.248913 0.278552 0.283486 0.230043 0.259818 0.282934 0.236916 0.370992 0.321189 0.390356 0.384995 0.00000 -1.23707854e+00 -2.44174689e+00 2.72950294e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1443 -6.2063 0.6938 6.9919 -154.9295 -155.5162 -180.4477 -1.5664 -7.0300 6.4348 8.7017 8.1149 -16.8166 -1.5664 -7.0300 6.4348 -116.5312 -114.4284 -7.6566 -53.8183 -263.5123 40.5078 -24.8988 -34.6050 15.3496 -51.2178 -14956.2410 -2819.8259 -491.7936 -245.2700 -494.1804 -79.5272 38.6340 -201.4591 -17.1867 -2927.8631 -2928.9244 -657.0476 237.5389 -185.8472 -153.4647 0 -2293.8236023 4.024E-9 3.56E-5 6.4694773,6.033241,-12.5027183,-1.1645667,-5.226613,4.7841195 C01 [X(C14H12N2O6S3)] -1.2370785 -2.4417469 0.2729503 @ -0.000072888 -0.000047763 -0.000002980 -0.000057163 0.000008481 0.000066760 0.000114874 0.000145414 -0.000132469 0.000030113 0.000010682 0.000009480 0.000005416 -0.000004681 0.000017824 0.000018094 0.000026937 -0.000063861 -0.000030069 -0.000001757 0.000119449 -0.000069749 -0.000109932 0.000061657 -0.000045409 -0.000012731 -0.000002990 0.000004075 -0.000036863 -0.000000720 -0.000008772 -0.000012854 -0.000005185 0.000055932 -0.000037331 -0.000011803 0.000002251 -0.000016980 0.000016948 -0.000023902 0.000024217 0.000006442 0.000012742 0.000008114 -0.000002987 0.000050967 0.000101136 0.000003256 -0.000005946 -0.000019746 0.000002633 0.000007839 -0.000006436 -0.000002633 -0.000005286 -0.000007610 -0.000016519 0.000035684 -0.000041772 -0.000012840 -0.000001693 0.000021113 -0.000006206 0.000005677 0.000010486 -0.000006211 -0.000006017 -0.000001691 0.000011406 -0.000010310 -0.000020951 0.000005744 -0.000009354 -0.000008373 -0.000002298 0.000001569 -0.000000783 -0.000005829 -0.000001882 -0.000001460 -0.000004953 -0.000006007 0.000001916 0.000003634 0.000001497 -0.000002045 0.000001334 0.000001544 0.000003928 0.000006417 0.000004001 0.000005340 -0.000016162 -0.000001292 0.000014192 -0.000009970 0.000003115 -0.000001495 0.000000545 -0.000001606 0.000007428 -0.000001128 0.000004983 -0.000001895 0.000006387 -0.000007808 -0.000006260 -0.000023396 0.000004781 0.000012026 -0.000008775 388.35459999999983 AuxInfo=1/0/N:24,19,22,25,18,21,15,17,23,14,20,12,13,16,11,10,7,8,9,4,5,6,1,3,2/E:(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,21.1,22.1/rA:37SSSOO1O1OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s2;s2;s2;s3;s3;s3;;;s1;s2s12;s10s12;s13;s1s10;s16;s14;s15s18;s3;s17s20;s17;s11s20;s15;s22s23;s18;s19;s21;s22;s24;s24;s24;s25;s11;s11;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000079955 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H12N2O6S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.35459999999983 0 1 AuxInfo=1/0/N:24,19,22,25,18,21,15,17,23,14,20,12,13,16,11,10,7,8,9,4,5,6,1,3,2/E:(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,21.1,22.1/rA:37SSSOO1O1OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s2;s2;s2;s3;s3;s3;;;s1;s2s12;s10s12;s13;s1s10;s16;s14;s15s18;s3;s17s20;s17;s11s20;s15;s22s23;s18;s19;s21;s22;s24;s24;s24;s25;s11;s11;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16096.inp" -scrdir="/scratch/" chk=000079955-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 000079955 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 32 32 32 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000135 0.000041 0.105025 0.014426 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.780559e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2605.3099456001 298 684 298 103 103 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 37 37 37 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 0 388.35459999999983 AuxInfo=1/0/N:24,19,22,25,18,21,15,17,23,14,20,12,13,16,11,10,7,8,9,4,5,6,1,3,2/E:(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,21.1,22.1/rA:37SSSOO1O1OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s2;s2;s2;s3;s3;s3;;;s1;s2s12;s10s12;s13;s1s10;s16;s14;s15s18;s3;s17s20;s17;s11s20;s15;s22s23;s18;s19;s21;s22;s24;s24;s24;s25;s11;s11;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.677788 0.000000 5.592633 8.973724 0.000000 2.728841 1.854309 7.403488 0.000000 4.873587 1.613941 10.057120 2.819559 0.000000 4.521798 1.619801 9.563370 2.813882 2.777430 0.000000 6.021277 9.283604 1.857317 7.652030 10.120817 10.131056 0.000000 5.144645 8.150844 1.614729 6.491483 9.262217 8.595139 2.820896 0.000000 7.085168 10.507018 1.631198 8.968664 11.643841 11.006594 2.814249 2.805171 0.000000 2.701805 5.331720 6.509845 5.107683 6.378308 6.150801 6.928866 6.667463 7.730506 0.000000 6.923381 10.596495 3.168527 9.356654 11.722763 11.242718 3.805306 4.668788 2.809447 6.539475 0.000000 1.809127 2.923350 7.302035 2.999136 4.037881 3.869942 7.672486 6.938577 8.746018 2.409986 8.231509 0.000000 2.945609 1.903055 8.537799 2.817597 2.902905 2.916853 8.869837 8.022174 10.016207 3.692848 9.625110 1.407441 0.000000 2.668464 4.244551 7.519014 4.431402 5.225795 5.095158 7.897050 7.442254 8.842245 1.399204 7.869629 1.444278 2.445297 0.000000 4.235417 2.795411 9.784532 4.135979 3.336483 3.540580 10.102401 9.358955 11.224326 4.256979 10.598704 2.484258 1.420566 2.859959 0.000000 1.864364 5.228382 5.281597 4.559206 6.362439 6.037354 5.755120 5.357635 6.584808 1.324459 5.733376 2.534979 3.942331 2.263386 4.867915 0.000000 2.899526 6.517727 4.102929 5.586136 7.656189 7.271337 4.668224 4.509315 5.276601 2.463007 4.274179 3.969257 5.371910 3.665204 6.328191 1.460363 0.000000 4.023519 4.715263 8.884378 5.362611 5.482764 5.486234 9.232486 8.847491 10.165339 2.481151 9.001519 2.476032 2.816653 1.411918 2.474486 3.603538 4.924873 0.000000 4.621343 4.134046 9.897810 5.229905 4.689443 4.833642 10.223408 9.688135 11.250709 3.741405 10.276434 2.832929 2.425440 2.433454 1.424344 4.688634 6.098046 1.402595 0.000000 4.609355 8.242431 1.855695 6.916009 9.372813 8.903833 2.777967 2.873296 2.866295 4.895608 2.474081 6.110564 7.455852 6.051454 8.568895 3.791214 2.432714 7.349107 8.479742 0.000000 3.208895 6.856712 2.766466 5.594887 7.998890 7.556198 3.481544 3.115520 4.091244 3.746662 3.767375 4.725525 6.058359 4.775944 7.196077 2.522207 1.413352 6.125136 7.181881 1.403036 0.000000 4.223108 7.722569 4.629862 6.939259 8.829562 8.467075 5.158143 5.406515 5.467071 2.910575 3.724066 4.978484 6.376052 4.298421 7.132862 2.495073 1.431292 5.315857 6.637009 2.776388 2.438433 0.000000 5.587848 9.264717 2.860255 8.086416 10.393874 9.939772 3.566331 4.157435 3.206554 5.197565 1.373350 6.860130 8.255721 6.510515 9.226926 4.360574 2.901052 7.671027 8.926152 1.431348 2.503559 2.472006 0.000000 5.535050 3.062586 11.126535 4.785480 3.093905 3.517645 11.422178 10.584491 12.594417 5.774939 12.084337 3.890191 2.589800 4.377396 1.518283 6.352436 7.811115 3.848411 2.542008 9.999926 8.611998 8.648311 10.711746 0.000000 5.365936 8.970084 4.157914 8.036283 10.085069 9.681874 4.719638 5.270061 4.632313 4.303670 2.448727 6.310010 7.715207 5.689596 8.516125 3.785163 2.466879 6.697470 8.027602 2.418796 2.827924 1.393176 1.436805 10.029395 0.000000 4.822578 5.808328 9.230401 6.406590 6.540163 6.539937 9.576334 9.361102 10.410012 2.724966 8.968086 3.458955 3.909736 2.161115 3.470003 4.015612 5.151893 1.093222 2.184269 7.574494 6.470281 5.244704 7.693584 4.725937 6.570256 0.000000 5.714151 4.961034 10.936416 6.219560 5.328733 5.549245 11.249978 10.764114 12.261501 4.639541 11.166621 3.927464 3.414228 3.425722 2.166473 5.687701 7.060416 2.165708 1.094601 9.469093 8.200910 7.477485 9.834449 2.709653 8.854584 2.519702 0.000000 2.768379 6.230084 2.824437 4.797006 7.362584 6.903248 3.500801 2.603492 4.341287 4.114545 4.631609 4.499887 5.713799 4.881545 6.975298 2.792874 2.196404 6.286405 7.178414 2.158403 1.096584 3.450431 3.476247 8.302823 3.923845 6.798948 8.243944 0.000000 4.534230 7.764939 5.723230 7.228004 8.828913 8.520880 6.187014 6.455156 6.535639 2.549217 4.610267 4.886485 6.225306 3.925248 6.779660 2.673921 2.169876 4.709392 6.089878 3.870407 3.420303 1.094150 3.463604 8.293069 2.164095 4.453943 6.827605 4.348481 0.000000 6.375031 4.149434 11.934705 5.857477 4.146303 4.458304 12.254217 11.468757 13.362927 6.223910 12.680002 4.638786 3.474297 4.840513 2.159454 6.972168 8.427278 4.010479 2.611324 10.705254 9.340306 9.131075 11.313398 1.101612 10.522598 4.696160 2.318350 9.123181 8.659376 0.000000 5.708031 2.816799 11.253932 4.646056 3.026010 2.778124 11.666807 10.574417 12.709194 6.272557 12.390541 4.225540 2.877180 4.909697 2.187436 6.713702 8.148249 4.552233 3.339209 10.233717 8.841151 9.072725 11.025961 1.105743 10.430802 5.471138 3.572775 8.442779 8.796189 1.784262 0.000000 5.843709 3.114538 11.395661 4.780471 2.575137 3.857557 11.530249 10.837517 12.919281 6.277055 12.479916 4.306336 2.988614 4.903678 2.178604 6.777865 8.220770 4.462083 3.218627 10.345620 8.953561 9.107835 11.108749 1.104351 10.476883 5.344046 3.379749 8.586382 8.795270 1.790691 1.775850 0.000000 6.342105 9.881699 5.035907 9.040445 10.979391 10.590188 5.528043 6.253528 5.257508 4.950355 2.674738 7.129379 8.519886 6.348869 9.206678 4.655926 3.457079 7.205003 8.580464 3.416325 3.923688 2.161369 2.180173 10.724378 1.095783 6.919716 9.322359 5.019611 2.496788 11.135328 11.173893 11.199234 0.000000 7.304906 10.937462 2.729147 9.579310 12.068840 11.539900 3.459385 4.247240 1.942169 7.251439 1.028321 8.750933 10.118644 8.530705 11.175328 6.323093 4.874068 9.730420 10.958042 2.701595 4.097950 4.552165 2.086596 12.633650 3.376707 9.775822 11.888814 4.783710 5.508666 13.286673 12.881054 13.005450 3.695868 0.000000 7.640246 11.313997 4.182886 10.162265 12.435404 11.969915 4.701875 5.681893 3.692869 6.937218 1.017076 8.818509 10.223999 8.311232 11.109462 6.287178 4.855933 9.344623 10.669973 3.383938 4.577897 4.033747 2.076391 12.614245 2.647444 9.194665 11.501321 5.517781 4.747441 13.144571 12.967017 13.037028 2.436835 1.770915 0.000000 3.471028 2.349272 7.609025 0.999972 3.205941 2.837351 7.923583 6.518244 9.141745 5.975470 9.802276 3.911438 3.668457 5.345934 4.929245 5.333536 6.245847 6.278107 6.093539 7.334469 6.081811 7.638068 8.584203 5.408910 8.660577 7.327208 7.055677 5.178943 8.004622 6.491411 5.095811 5.390452 9.694999 9.933948 10.655157 0.000000 6.706497 9.790045 2.362244 8.077454 10.577320 10.610092 1.002118 2.994407 3.053033 7.830571 4.564061 8.403472 9.537420 8.735091 10.813691 6.623892 5.597553 10.087809 11.022001 3.673424 4.349475 6.146161 4.479797 12.081612 5.691908 10.480929 12.063850 4.206780 7.181080 12.955627 12.282385 12.145553 6.479432 4.047890 5.448043 8.248712 0.000000 C14H12N2O6S3 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 0 388.35459999999983 AuxInfo=1/0/N:24,19,22,25,18,21,15,17,23,14,20,12,13,16,11,10,7,8,9,4,5,6,1,3,2/E:(18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,21.1,22.1/rA:37SSSOO1O1OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;s2;s2;s2;s3;s3;s3;;;s1;s2s12;s10s12;s13;s1s10;s16;s14;s15s18;s3;s17s20;s17;s11s20;s15;s22s23;s18;s19;s21;s22;s24;s24;s24;s25;s11;s11;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3783485 0.0784096 0.0672311 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= 17391 NPrTT= 87294 LenC2= 13123 LenP2D= 39206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.74D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 271 271 271 271 271 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2292.64572193943 -2291.17981054398 1.465911395451 -2286.74583901442 4.433971529554 -2292.94956229606 -6.203723281633 -2293.23002969830 -0.280467402241 -2293.72339771134 -0.493368013040 -2293.78981128279 -0.066413571447 -2293.79892095278 -0.009109669990 -2293.82083832897 -0.021917376193 -2293.82332138002 -0.002483051049 -2293.82349549050 -0.000174110479 -2293.82357226623 -0.000076775738 -2293.82358432428 -0.000012058045 -2293.82358861447 -0.000004290192 -2293.82358431208 0.000004302392 -2293.82359213737 -0.000007825291 -2293.82358793030 0.000004207070 -2293.82359239526 -0.000004464959 -2293.82359270440 -0.000000309145 -2293.82359271503 -0.000000010629 -2293.82359271585 -0.000000000817 -2293.82359271625 -0.000000000404 -2293.82359271625 0.000000000002 -2293.82359271628 -0.000000000024 -2293.82359272 24 2.285680383618e+03 -1.061705300923e+04 3.432239087293e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289096 IEndB= 289096 NGot= 939524096 MDV= 939340743 LenX= 939340743 LenY= 939251498 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 1.75D+03 3.34D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 7.25D+02 4.26D+00. 111 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 2.05D+00 2.18D-01. 111 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 2.57D-03 5.40D-03. 105 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 1.05D-06 8.27D-05. 31 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 1.05D-10 1.07D-06. 3 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 1.94D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 583 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 504.322 -4.873 275.839 -2.865 2.473 134.957 1024.158 -1.675 628.414 -21.759 21.120 333.842 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4563.500S 2017-06-12T04:45:00.000+02:00 -88.33840 -88.32892 -88.14094 -18.81564 -18.81404 -18.80125 -18.80031 -18.79051 -18.78982 -14.04569 -14.02711 -10.01011 -9.99250 -9.98563 -9.98334 -9.98252 -9.97216 -9.96231 -9.95794 -9.95388 -9.94430 -9.94367 -9.93917 -9.93692 -9.90985 -7.92873 -7.91913 -7.74139 -5.94836 -5.94729 -5.94597 -5.93846 -5.93804 -5.93634 -5.76363 -5.75902 -5.75227 -1.01981 -1.01203 -0.93164 -0.93119 -0.91787 -0.91372 -0.90446 -0.88775 -0.82292 -0.81309 -0.75918 -0.75120 -0.73519 -0.72285 -0.70123 -0.66669 -0.65780 -0.64211 -0.61236 -0.59469 -0.57119 -0.56299 -0.53952 -0.52092 -0.51247 -0.49946 -0.49626 -0.48610 -0.46506 -0.45909 -0.45351 -0.44273 -0.43910 -0.42817 -0.42683 -0.42504 -0.41657 -0.40868 -0.39495 -0.38984 -0.38550 -0.38188 -0.37926 -0.37600 -0.36382 -0.35241 -0.35194 -0.34136 -0.33332 -0.30904 -0.30019 -0.29903 -0.29339 -0.29194 -0.28315 -0.28274 -0.27599 -0.27102 -0.27061 -0.26349 -0.26289 -0.25512 -0.24928 -0.24416 -0.23691 -0.20936 -0.13446 -0.12788 -0.10975 -0.09748 -0.08467 -0.07346 -0.05695 -0.05199 -0.03320 -0.02565 -0.01073 -0.00881 -0.00330 0.01920 0.02416 0.03822 0.04531 0.04950 0.07841 0.08432 0.09202 0.09666 0.10116 0.12023 0.12481 0.12854 0.13792 0.14501 0.14939 0.15403 0.16384 0.17638 0.18959 0.19976 0.20532 0.21068 0.22777 0.23273 0.23813 0.24228 0.24966 0.25954 0.26224 0.27191 0.28637 0.28827 0.29713 0.30019 0.31115 0.31638 0.31898 0.32657 0.32970 0.33716 0.33972 0.34323 0.34889 0.35154 0.36022 0.36233 0.36405 0.37604 0.37746 0.38267 0.39258 0.39409 0.39505 0.39893 0.40232 0.41229 0.41451 0.42931 0.44569 0.44924 0.45919 0.46939 0.47829 0.48712 0.49719 0.50282 0.50732 0.51443 0.52478 0.53275 0.55307 0.56369 0.57106 0.57941 0.58280 0.58364 0.58542 0.58882 0.60570 0.60709 0.61087 0.61446 0.61957 0.62272 0.63009 0.64223 0.66361 0.67568 0.69833 0.70416 0.71498 0.72118 0.72736 0.74311 0.74555 0.75622 0.76722 0.77485 0.79616 0.80069 0.81236 0.81509 0.82399 0.83225 0.83933 0.84456 0.87700 0.88392 0.89100 0.89848 0.92510 0.93360 0.93748 0.94174 0.96682 0.98493 1.00027 1.02225 1.03506 1.03898 1.05222 1.07480 1.07614 1.09075 1.09684 1.10950 1.12069 1.16054 1.17377 1.19169 1.19316 1.21922 1.29826 1.30590 1.34066 1.35014 1.36414 1.38192 1.39671 1.41660 1.44273 1.49526 1.58350 1.60602 4.99755 5.03036 5.03860 5.05904 5.07213 5.07887 5.09428 5.16455 5.30982 7.30233 7.35150 7.54425 22.24332 22.33577 22.49361 22.53667 22.54399 22.55182 22.59775 22.60663 22.64129 22.66888 22.67675 22.69088 22.75824 22.77384 31.46503 31.54347 41.34357 41.36592 41.38828 41.39673 41.43854 41.44660 191.53536 191.59080 191.82708 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 37 S S S O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.347317 0.928263 0.978028 -0.563148 -0.482717 -0.502325 -0.557974 -0.488640 -0.529172 -0.030784 -0.670740 -0.349307 -0.194582 0.326090 0.482883 -0.406255 0.598721 -0.365916 -0.391239 -0.297519 -0.368735 -0.397224 0.547856 -0.802815 -0.365828 0.267621 0.248908 0.278541 0.283490 0.230031 0.259810 0.282925 0.236908 0.370994 0.321185 0.390355 0.384994 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S S S O O O O O O N N C C C C C C C C C C C C C C 0.347317 0.928263 0.978028 -0.172792 -0.482717 -0.502325 -0.172980 -0.488640 -0.529172 -0.030784 0.021439 -0.349307 -0.194582 0.326090 0.482883 -0.406255 0.598721 -0.098295 -0.142331 -0.297519 -0.090195 -0.113734 0.547856 -0.030049 -0.128920 0.00000 1.29045631e+00 2.40298247e+00 3.56448022e-01 5.04322416e+02 -4.87323755e+00 2.75839051e+02 -2.86505822e+00 2.47324718e+00 1.34956531e+02 -2.6765 0.0016 0.0020 0.0023 2.8848 3.8457 16.8684 17.9618 31.9084 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8026 17.9230 31.9032 43.3883 51.6689 76.7076 104.4585 108.5400 112.1280 128.9231 149.2945 159.0964 165.0523 174.1498 177.2486 192.6789 214.0542 220.9923 230.5004 259.5639 264.8432 276.7575 290.1358 296.6071 318.4577 327.4950 335.6079 337.4709 352.7473 380.2201 402.2931 420.2624 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