Gaussian 09 GINC-KIMIK2075 CBGUSER 000266937 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.2110999999998 0 1 AuxInfo=1/0/N:20,17,15,13,19,16,12,11,10,14,18,9,7,8,6,5,4,3,2,1/CRV:2.3,3.3,5.3,6.3,10.3,11.3,13.2,14.2/rA:35SOOOONN2N2CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s2s6;s3s9;s4s10;s2s11;s5s12;s6s7;s6;s14;s15s16;s1s8s16;s7s8;s1;s9;s10;s11;s12;s13;s13;s15;s3;s4;s17;s5;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9288.inp" -scrdir="/scratch/" chk=000266937.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266937 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 19 20 20 20 18 20 9 12 10 28 11 29 13 31 9 14 15 14 19 18 19 10 21 11 22 12 23 13 24 25 26 16 17 27 17 18 30 32 33 34 35 1.7466 1.8008 1.4309 1.4588 1.4277 0.9829 1.4307 0.9807 1.4288 0.9879 1.4737 1.4012 1.4271 1.3738 1.3546 1.3511 1.3817 1.5578 1.1202 1.5505 1.1092 1.5443 1.1149 1.5361 1.1135 1.1086 1.1073 1.4462 1.378 1.0827 1.4385 1.4065 1.0743 1.1016 1.0989 1.0967 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 9 10 11 13 9 9 14 14 18 2 2 2 6 6 10 3 3 3 9 9 11 4 4 4 10 10 12 2 2 2 11 11 13 5 5 5 12 12 25 6 6 7 6 6 17 14 14 17 15 15 16 1 1 8 7 7 8 1 1 1 33 33 34 1 2 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 12 28 29 31 14 15 15 19 19 6 10 21 10 21 21 9 11 22 11 22 22 10 12 23 12 23 23 11 13 24 13 24 24 12 25 26 25 26 26 7 16 16 17 27 27 17 18 18 16 30 30 8 16 16 8 32 32 33 34 35 34 35 35 104.9588 111.7125 110.6204 110.7351 110.1871 125.2835 126.6906 107.64 114.1188 118.3447 108.5252 107.1615 104.9366 110.7581 110.262 114.8204 109.2264 105.3964 110.5687 105.0783 113.5669 112.5503 108.6186 105.6075 111.3794 105.8169 111.8675 113.1707 107.4345 105.2492 105.9101 113.7491 111.5632 112.2894 112.0434 109.6824 103.0232 110.1943 111.7033 109.9831 127.8771 107.8 124.2899 109.7709 120.1106 130.1141 106.9633 115.4125 137.6239 107.8043 127.2571 124.9386 119.3894 119.0918 121.5185 126.3097 117.5245 116.1659 111.7591 108.0576 111.7148 109.1106 107.093 109.0567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 20 20 18 18 18 12 12 12 9 9 9 28 28 28 29 29 29 31 31 31 14 14 14 15 15 15 9 9 15 15 9 9 14 14 19 19 14 14 19 19 18 18 2 2 2 6 6 6 21 21 21 3 3 3 9 9 9 22 22 22 4 4 4 10 10 10 23 23 23 2 2 2 11 11 11 24 24 24 6 6 7 7 6 6 27 27 14 14 18 18 14 14 17 17 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 20 20 20 9 9 9 12 12 12 10 10 10 11 11 11 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 14 14 19 19 18 18 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 8 16 33 34 35 6 10 21 11 13 24 9 11 22 10 12 23 12 25 26 2 10 21 2 10 21 7 16 7 16 17 27 17 27 6 16 8 32 1 16 7 32 3 11 22 3 11 22 3 11 22 4 12 23 4 12 23 4 12 23 2 13 24 2 13 24 2 13 24 5 25 26 5 25 26 5 25 26 17 18 17 18 16 30 16 30 15 30 15 30 1 8 1 8 0.2323 -179.9167 -60.3804 179.5597 59.5934 -102.943 16.7062 139.1914 -10.0313 -131.5746 109.315 79.7908 -167.764 -45.8808 -95.7761 151.0989 27.8633 -62.1292 60.5802 177.6621 -109.7935 132.8323 4.6293 62.1814 -55.1929 176.6041 -7.3231 174.7161 179.4232 1.4623 -174.5556 6.1315 -1.4238 179.2633 -178.5717 -0.9218 0.4903 -179.5848 179.6397 -0.2075 0.0547 -179.8712 96.295 -16.3589 -139.7827 -145.4978 101.8483 -21.5755 -19.8115 -132.4655 104.1108 141.9259 -105.0875 18.5789 -102.7379 10.2487 133.9152 21.3336 134.3203 -102.0133 114.1631 -129.7736 -1.4986 -0.9034 115.1599 -116.5651 -123.7459 -7.6826 120.5924 94.9694 -27.4491 -150.0174 -22.368 -144.7865 92.6452 -150.2701 87.3114 -35.2569 -0.9934 178.848 -179.0453 0.796 0.79 -179.191 -179.9872 0.0318 0.1211 -179.8974 -179.6662 0.3153 179.969 -0.1832 -0.2561 179.5916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 205 210 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 35 35 35 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= 11935 NPrTT= 60495 LenC2= 10175 LenP2D= 32561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.20D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00314 0.00360 0.00592 0.00770 0.00993 0.01079 0.01168 0.01260 0.01575 0.01678 0.01705 0.01730 0.01853 0.01884 0.01985 0.02071 0.02121 0.02149 0.03559 0.03612 0.03740 0.04194 0.04901 0.05044 0.05377 0.05772 0.06010 0.06217 0.06702 0.06918 0.07649 0.08194 0.08324 0.10004 0.10408 0.10584 0.11802 0.12520 0.13877 0.14490 0.15921 0.15999 0.16000 0.16003 0.16039 0.16120 0.16166 0.16273 0.16772 0.17623 0.19467 0.20722 0.21848 0.22933 0.23232 0.24661 0.24835 0.24901 0.25036 0.25103 0.25225 0.25696 0.27217 0.28078 0.29557 0.30860 0.31757 0.32160 0.32286 0.32710 0.32769 0.32869 0.33519 0.33723 0.33791 0.34033 0.34049 0.34779 0.35637 0.36028 0.36718 0.37143 0.37720 0.39171 0.40612 0.41273 0.42005 0.42859 0.43078 0.43458 0.47133 0.47948 0.49037 0.50293 0.50971 0.51292 0.52530 0.53723 RFO step: Lambda=-1.22252972D-06. 1 2 3 0.00243469 0.00000324 0.00000000 0.00002339 0.00002336 0.00002336 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.43307 3.55300 2.75935 2.84049 2.78681 1.87145 2.77533 1.87018 2.75966 1.88781 2.77798 2.64077 2.66599 2.57340 2.57167 2.57171 2.59449 2.93466 2.09010 2.93738 2.09009 2.92441 2.08970 2.90985 2.08916 2.09663 2.08746 2.71405 2.63436 2.05639 2.72791 2.69088 2.05615 2.06619 2.07572 2.08075 2.07570 1.75467 1.93138 1.92126 1.91560 1.92474 2.13711 2.25491 1.88749 1.97374 2.06770 1.97519 1.83120 1.87762 2.00266 1.82262 1.95387 1.91346 1.83784 1.93516 1.83115 1.96418 1.97514 1.95828 1.87639 1.95069 1.81966 1.90730 1.94762 1.85978 1.88841 1.87419 1.99801 1.91066 1.92755 1.99524 1.94354 1.84055 1.87475 1.91098 1.89701 2.19542 1.88559 2.20210 1.91474 2.09070 2.27754 1.86892 2.00045 2.41381 1.86800 2.19240 2.22278 2.08608 2.08867 2.10844 2.21389 2.04097 2.02831 1.91399 1.83921 1.91318 1.94083 1.91467 1.94056 0.00595 -3.13742 -1.05393 3.13880 1.04908 -1.83414 0.36179 2.44490 -0.06529 -2.22175 1.98069 1.11038 3.07201 -1.06891 -1.37523 2.91723 0.77429 -0.64392 1.48472 -2.74391 -2.04156 2.14072 -0.00473 0.99669 -1.10422 3.03352 -0.08915 3.06593 3.13668 0.00857 -3.05711 0.10415 -0.00726 -3.12919 -3.13527 -0.00955 0.01023 -3.13537 3.13566 -0.00414 -0.00385 -3.14146 1.45218 -0.51380 -2.66860 -2.65229 1.66491 -0.48989 -0.57909 -2.54508 1.58331 2.70812 -1.54979 0.53438 -1.55603 0.46924 2.55341 0.59173 2.61700 -1.58201 1.82387 -2.37260 -0.19777 -0.25785 1.82887 -2.27948 -2.31449 -0.22778 1.94706 1.52430 -0.64158 -2.69861 -0.54632 -2.71220 1.51396 -2.71218 1.40512 -0.65191 -0.00673 3.13087 -3.13478 0.00283 0.00297 -3.13800 3.12212 -0.01885 0.00230 -3.13994 -3.13384 0.00711 -3.13530 0.00449 0.00056 3.14035 -0.00024 0.00014 0.00012 0.00010 0.00006 -0.00013 -0.00008 -0.00011 -0.00014 0.00006 -0.00011 0.00007 0.00000 -0.00007 -0.00007 -0.00013 0.00002 -0.00001 -0.00010 -0.00008 -0.00004 -0.00005 -0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00005 -0.00012 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00002 -0.00010 0.00011 0.00003 -0.00009 -0.00009 0.00009 0.00000 0.00003 0.00003 0.00001 0.00004 -0.00003 -0.00011 0.00008 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00006 -0.00003 -0.00005 -0.00005 0.00005 0.00006 0.00000 -0.00001 0.00003 -0.00005 0.00000 -0.00007 -0.00002 0.00011 -0.00016 0.00006 0.00003 0.00002 0.00007 -0.00002 0.00008 -0.00005 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00005 0.00000 -0.00005 0.00010 -0.00010 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00003 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00011 0.00000 0.00002 -0.00004 0.00005 -0.00005 0.00006 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00005 0.00007 -0.00002 -0.00002 0.00006 -0.00007 -0.00002 0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00005 -0.00002 0.00006 0.00001 0.00003 0.00000 -0.00008 -0.00001 0.00006 -0.00003 0.00005 0.00002 -0.00006 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00004 0.00001 0.00002 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00017 0.00086 0.00028 0.00015 0.00009 -0.00027 -0.00029 -0.00023 -0.00015 0.00012 -0.00015 0.00031 0.00006 -0.00014 -0.00004 -0.00031 0.00000 0.00009 -0.00019 -0.00013 -0.00014 -0.00018 -0.00018 0.00006 -0.00008 -0.00003 -0.00001 0.00025 -0.00028 -0.00006 -0.00015 -0.00014 0.00000 -0.00003 -0.00002 -0.00010 -0.00001 -0.00001 -0.00034 0.00104 0.00044 -0.00033 -0.00061 0.00079 -0.00012 0.00016 0.00007 0.00020 -0.00024 -0.00033 -0.00027 0.00037 0.00027 -0.00029 -0.00041 -0.00036 0.00006 0.00114 -0.00023 -0.00079 -0.00047 0.00019 0.00034 0.00042 0.00031 -0.00011 -0.00081 0.00018 0.00020 -0.00018 0.00067 -0.00026 -0.00015 0.00016 -0.00021 0.00039 0.00010 0.00018 -0.00004 -0.00014 0.00005 -0.00007 0.00002 -0.00011 -0.00005 0.00016 0.00022 -0.00009 -0.00013 0.00017 -0.00028 0.00011 -0.00014 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0.00099 0.00138 0.00110 0.00219 0.00257 0.00230 0.00145 0.00183 0.00156 0.00076 0.00047 0.00088 0.00059 0.00016 -0.00017 0.00004 -0.00029 -0.00056 -0.00022 -0.00016 0.00018 -0.00061 -0.00060 -0.00103 -0.00102 3.43240 3.55409 2.75974 2.84102 2.78698 1.87111 2.77518 1.86994 2.75941 1.88805 2.77773 2.64108 2.66597 2.57320 2.57156 2.57136 2.59450 2.93461 2.08976 2.93721 2.08992 2.92425 2.08952 2.91010 2.08904 2.09660 2.08745 2.71431 2.63405 2.05628 2.72778 2.69091 2.05617 2.06615 2.07570 2.08061 2.07568 1.75471 1.93129 1.92224 1.91597 1.92459 2.13640 2.25582 1.88748 1.97395 2.06785 1.97534 1.83096 1.87719 2.00240 1.82338 1.95387 1.91301 1.83734 1.93506 1.83118 1.96541 1.97482 1.95754 1.87570 1.95100 1.81997 1.90786 1.94783 1.85956 1.88746 1.87433 1.99761 1.91054 1.92906 1.99471 1.94358 1.84062 1.87465 1.91148 1.89706 2.19568 1.88545 2.20197 1.91476 2.09053 2.27769 1.86884 2.00038 2.41396 1.86822 2.19242 2.22254 2.08654 2.08819 2.10846 2.21372 2.04101 2.02846 1.91365 1.83888 1.91278 1.94124 1.91489 1.94095 0.00573 -3.13763 -1.05498 3.13762 1.04783 -1.83263 0.36289 2.44566 -0.06653 -2.22184 1.97926 1.11375 3.07496 -1.06671 -1.37533 2.91755 0.77462 -0.64263 1.48552 -2.74298 -2.04528 2.13741 -0.00842 0.99567 -1.10482 3.03252 -0.08768 3.06752 3.13589 0.00790 -3.05915 0.10221 -0.00694 -3.12877 -3.13473 -0.00916 0.00870 -3.13350 3.13532 -0.00449 -0.00228 3.13992 1.45088 -0.51434 -2.66949 -2.65375 1.66422 -0.49094 -0.57974 -2.54496 1.58307 2.70974 -1.54916 0.53571 -1.55512 0.46916 2.55403 0.59399 2.61827 -1.58005 1.82367 -2.37439 -0.19795 -0.25704 1.82809 -2.27865 -2.31464 -0.22951 1.94693 1.52530 -0.64021 -2.69751 -0.54413 -2.70963 1.51626 -2.71073 1.40695 -0.65035 -0.00597 3.13134 -3.13390 0.00341 0.00313 -3.13817 3.12216 -0.01914 0.00174 -3.14016 -3.13400 0.00729 -3.13592 0.00389 -0.00048 3.13933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000052 0.009154 0.002436 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.881509e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 19 20 20 20 18 20 9 12 10 28 11 29 13 31 9 14 15 14 19 18 19 10 21 11 22 12 23 13 24 25 26 16 17 27 17 18 30 32 33 34 35 1.8167 1.8802 1.4602 1.5031 1.4747 0.9903 1.4686 0.9897 1.4603 0.999 1.47 1.3974 1.4108 1.3618 1.3609 1.3609 1.3729 1.553 1.106 1.5544 1.106 1.5475 1.1058 1.5398 1.1055 1.1095 1.1046 1.4362 1.394 1.0882 1.4435 1.424 1.0881 1.0934 1.0984 1.1011 1.0984 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 9 10 11 13 9 9 14 14 18 2 2 2 6 6 10 3 3 3 9 9 11 4 4 4 10 10 12 2 2 2 11 11 13 5 5 5 12 12 25 6 6 7 6 6 17 14 14 17 15 15 16 1 1 8 7 7 8 1 1 1 33 33 34 1 2 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 12 28 29 31 14 15 15 19 19 6 10 21 10 21 21 9 11 22 11 22 22 10 12 23 12 23 23 11 13 24 13 24 24 12 25 26 25 26 26 7 16 16 17 27 27 17 18 18 16 30 30 8 16 16 8 32 32 33 34 35 34 35 35 100.5352 110.6598 110.0804 109.7558 110.2797 122.4475 129.1967 108.1453 113.0873 118.4704 113.17 104.9202 107.5799 114.7441 104.4285 111.9486 109.6333 105.3006 110.8765 104.9173 112.5395 113.1672 112.2011 107.5091 111.7664 104.2588 109.2801 111.5903 106.5577 108.1977 107.3833 114.4777 109.4728 110.4403 114.3188 111.3564 105.4555 107.4155 109.4909 108.6908 125.7881 108.0361 126.1709 109.7066 119.7881 130.4933 107.081 114.6171 138.3012 107.0287 125.6152 127.3561 119.5234 119.6719 120.8046 126.8468 116.9391 116.2137 109.6633 105.3789 109.6173 111.2011 109.7028 111.1859 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 20 20 18 18 18 12 12 12 9 9 9 28 28 28 29 29 29 31 31 31 14 14 14 15 15 15 9 9 15 15 9 9 14 14 19 19 14 14 19 19 18 18 2 2 2 6 6 6 21 21 21 3 3 3 9 9 9 22 22 22 4 4 4 10 10 10 23 23 23 2 2 2 11 11 11 24 24 24 6 6 7 7 6 6 27 27 14 14 18 18 14 14 17 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 18 18 20 20 20 9 9 9 12 12 12 10 10 10 11 11 11 13 13 13 9 9 9 9 9 9 14 14 14 14 15 15 15 15 14 14 19 19 18 18 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 8 16 33 34 35 6 10 21 11 13 24 9 11 22 10 12 23 12 25 26 2 10 21 2 10 21 7 16 7 16 17 27 17 27 6 16 8 32 1 16 7 32 3 11 22 3 11 22 3 11 22 4 12 23 4 12 23 4 12 23 2 13 24 2 13 24 2 13 24 5 25 26 5 25 26 5 25 26 17 18 17 18 16 30 16 30 15 30 15 30 1 8 1 0.3408 -179.761 -60.3856 179.8402 60.1079 -105.0887 20.7293 140.0824 -3.7406 -127.2971 113.4853 63.6203 176.0131 -61.244 -78.795 167.1447 44.3637 -36.8941 85.0683 -157.2143 -116.9728 122.6544 -0.2709 57.1059 -63.267 173.8078 -5.1077 175.6646 179.7186 0.4909 -175.1595 5.9673 -0.416 -179.2892 -179.6377 -0.5474 0.5863 -179.6433 179.6599 -0.2371 -0.2204 180.0078 83.2039 -29.4386 -152.8996 -151.965 95.3925 -28.0684 -33.1797 -145.8221 90.7169 155.1639 -88.7966 30.6175 -89.1539 26.8856 146.2996 33.9037 149.9432 -90.6428 104.4999 -135.9401 -11.3312 -14.7737 104.7863 -130.6048 -132.6105 -13.0505 111.5583 87.3361 -36.7599 -154.6189 -31.3017 -155.3977 86.7434 -155.3965 80.5075 -37.3514 -0.3855 179.3859 -179.6095 0.1619 0.1701 -179.7941 178.8842 -1.08 0.1316 -179.9051 -179.556 0.4074 -179.6397 0.2572 0.0318 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 282.2110999999998 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|35 H 1S|2S 0.74101 1.22741 0.97702 1.00788 1.08010 0.80693 1.78958 1.80013 1.80821 0.21152 0.21041 0.20934 0.59747 0.72496 0.82534 0.24027 0.60308 0.85196 1.13235 0.85935 0.94506 0.90185 1.12331 1.21449 1.09764 0.29586 0.37339 0.29036 1.13228 0.85951 0.93952 0.91442 1.16857 1.21741 1.07943 0.43089 0.42221 0.28626 1.13226 0.85953 0.93749 0.91429 1.25107 0.97689 1.24136 0.46314 0.22971 0.46351 1.13229 0.85953 0.94405 0.89396 1.15050 1.25143 1.05943 0.42315 0.44426 0.27407 1.15922 0.83097 0.82815 0.71104 0.97112 0.99272 1.11759 0.06790 0.10599 0.38149 1.15972 0.83037 0.88314 0.73765 1.02830 1.00857 0.90018 0.05932 0.15239 0.28440 1.15970 0.83037 0.87911 0.74497 1.13850 0.92168 0.88297 0.26033 -0.05289 0.24495 1.17448 0.81395 0.75261 0.58180 0.80040 0.94233 0.78774 0.02588 0.22283 0.05488 1.17444 0.81399 0.74966 0.55911 0.85921 0.85087 0.84975 0.06393 0.10049 0.14560 1.17441 0.81402 0.74707 0.57895 0.94888 0.72554 0.89087 0.20608 -0.00207 0.09129 1.17446 0.81392 0.75291 0.54501 0.79502 0.84737 0.91454 0.04683 0.07753 0.11317 1.17438 0.81419 0.74471 0.61137 0.87024 0.92809 0.80605 0.14838 0.19823 0.07793 1.17431 0.81409 0.76543 0.27610 0.84729 0.88960 0.83862 0.05323 0.04996 0.18974 1.17439 0.81411 0.76644 0.47223 0.98127 0.80111 0.80657 0.06636 0.07334 0.20986 1.17424 0.81394 0.74950 0.39827 0.90880 0.89656 0.84401 -0.22812 -0.04374 0.17655 1.17427 0.81409 0.74199 0.57156 0.90012 0.92165 0.83503 0.04438 0.16487 0.24082 1.17432 0.81391 0.74973 0.67458 0.92362 0.87524 0.80624 0.08538 0.07972 0.22689 1.17446 0.81422 0.77966 0.47866 0.84634 0.91861 0.78961 0.20543 0.17009 0.20740 1.17419 0.81435 0.72738 0.80654 0.83311 0.93768 0.96693 0.14958 0.19334 0.25652 0.50180 0.20313 0.51217 0.22023 0.50221 0.19327 0.51035 0.23133 0.51046 0.26392 0.51436 0.27019 0.50866 0.16997 0.48793 0.15481 0.48869 0.15404 0.51663 0.21424 0.48407 0.15281 0.51217 0.24783 0.50521 0.21340 0.50660 0.24420 0.50485 0.21197 -0.8561 -2.3399 -2.2214 3.3380 -124.1784 -121.5025 -117.8332 7.1706 4.9880 -0.0571 -3.0070 -0.3311 3.3381 7.1706 4.9880 -0.0571 101.2922 38.1504 -6.1333 -54.9579 -41.1072 7.5234 -57.6396 19.5544 -6.3151 -5.8768 -8461.2461 -1052.1009 -592.1617 405.0426 86.9686 312.4283 100.2513 21.6080 84.0703 -1551.1772 -1504.7924 -285.2639 48.7230 55.9927 85.6759 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 0 282.2110999999998 AuxInfo=1/0/N:20,17,15,13,19,16,12,11,10,14,18,9,7,8,6,5,4,3,2,1/CRV:2.3,3.3,5.3,6.3,10.3,11.3,13.2,14.2/rA:35SOOOONN2N2CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s2s6;s3s9;s4s10;s2s11;s5s12;s6s7;s6;s14;s15s16;s1s8s16;s7s8;s1;s9;s10;s11;s12;s13;s13;s15;s3;s4;s17;s5;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.292183 0.000000 8.631031 3.055162 0.000000 7.800068 3.300538 3.691246 0.000000 10.360743 3.232452 2.829150 4.231485 0.000000 5.098397 2.445879 3.752455 3.457029 5.281417 0.000000 4.656267 4.029906 4.732597 5.796428 6.643369 2.456212 0.000000 2.754823 6.101433 7.057150 7.437443 8.977931 4.107405 2.444957 0.000000 6.506697 1.460185 2.474961 3.214983 3.907495 1.470043 2.987422 5.155912 0.000000 7.479006 2.389875 1.474714 2.509626 3.410006 2.546329 4.129541 6.257403 1.552954 0.000000 8.230173 2.445412 2.408466 1.468640 2.879845 3.318441 5.365307 7.369601 2.463859 1.554394 0.000000 8.273595 1.503124 3.096377 2.432963 2.521059 3.375435 5.341559 7.362398 2.437268 2.448660 1.547531 0.000000 9.670971 2.464973 3.464946 3.694576 1.460347 4.734661 6.376472 8.548692 3.560138 3.450774 2.596263 1.539824 0.000000 4.105322 3.526622 4.648821 4.810602 6.408765 1.397434 1.361782 2.722580 2.513604 3.662038 4.662494 4.678442 5.935926 0.000000 4.784603 3.166115 4.707093 3.110585 5.946661 1.410779 3.593439 4.609694 2.602437 3.296551 3.564140 3.675126 5.186066 2.273997 0.000000 2.808777 4.553835 5.886252 5.289612 7.559263 2.293105 2.495149 2.421661 3.701856 4.722759 5.507110 5.549288 6.931727 1.436211 2.281630 0.000000 3.456835 4.367743 5.898986 4.397347 7.296302 2.293471 3.639070 3.842533 3.727665 4.534224 4.943907 5.031345 6.520756 2.316129 1.394044 1.443548 0.000000 1.816701 5.782807 6.992444 6.695014 8.792456 3.597649 2.839799 1.360890 4.901649 5.955891 6.868490 6.891777 8.215702 2.407097 3.700841 1.423951 2.679741 0.000000 4.030253 5.321971 6.037025 7.005373 7.989637 3.612297 1.360871 1.372943 4.333086 5.446414 6.684243 6.655948 7.702929 2.271526 4.504749 2.744652 4.145875 2.349120 0.000000 1.880167 8.575076 9.741932 9.426933 11.611887 6.440608 5.311638 2.907994 7.727247 8.760044 9.694880 9.711381 11.022711 5.216542 6.410046 4.210928 5.177365 2.843323 4.259988 0.000000 6.597105 2.081112 2.580167 4.279239 4.227657 2.048072 2.421903 4.813122 1.106032 2.217877 3.385003 3.281497 4.100893 2.497742 3.409728 3.892217 4.296686 4.857715 3.767127 7.580472 0.000000 7.128569 3.337153 2.135548 2.657449 4.408452 2.671845 4.152656 6.048368 2.225254 1.106029 2.234315 3.397606 4.495290 3.622110 3.250803 4.518341 4.324111 5.696061 5.353950 8.411273 2.799255 0.000000 9.279356 3.288896 2.426381 2.141080 2.475622 4.357582 6.246617 8.338623 3.365521 2.184969 1.105823 2.208414 2.633340 5.658190 4.646851 6.556966 6.015000 7.896581 7.580076 10.718139 4.127687 2.773387 0.000000 8.156138 2.115307 4.135006 2.396890 3.426101 3.643569 5.813887 7.589341 3.105583 3.268779 2.181217 1.105534 2.186842 4.957137 3.544319 5.578961 4.834200 6.952777 7.054461 9.706981 4.047541 4.051228 2.885738 0.000000 9.679567 2.493859 4.068070 4.538778 2.131586 4.933865 6.321438 8.458611 3.799027 4.088587 3.483013 2.150507 1.109490 5.989642 5.474919 7.004741 6.714453 8.205792 7.589132 10.943474 4.157999 5.176626 3.680805 2.632603 0.000000 10.384235 3.385897 4.320896 3.885605 2.052467 5.542558 7.366136 9.461234 4.490636 4.236793 3.066251 2.174016 1.104638 6.813539 5.776045 7.695147 7.118451 9.026536 8.687505 11.827083 5.138065 5.193651 2.910730 2.388956 1.799083 0.000000 5.714454 3.146295 4.676272 2.257537 5.568018 2.167907 4.558883 5.697744 2.889033 3.225949 3.018444 3.191399 4.724661 3.295325 1.088193 3.352853 2.257801 4.761824 5.555306 7.412310 3.894411 3.255966 4.062711 2.866582 5.150503 5.142084 0.000000 8.449110 3.526798 0.990329 4.476837 3.610768 3.861123 4.304755 6.640249 2.693495 2.039213 3.293263 3.896653 4.278136 4.480033 4.990979 5.792294 6.036106 6.748005 5.530789 9.398150 2.415646 2.426388 3.401578 4.926698 4.725325 5.207535 5.158886 0.000000 8.163167 4.157724 3.913015 0.989659 4.720767 4.053926 6.281287 7.861428 3.855157 2.851705 2.029507 3.297438 4.418767 5.325294 3.694260 5.755178 4.867142 7.116509 7.453405 9.782785 4.851978 2.680589 2.335140 3.351540 5.349441 4.550686 2.905271 4.665663 0.000000 3.351393 5.260132 6.846570 4.883181 8.130856 3.341101 4.661990 4.476824 4.735024 5.432176 5.662758 5.765889 7.273079 3.374338 2.212205 2.274597 1.088068 3.168025 5.014150 5.208827 5.366536 5.162433 6.712512 5.403126 7.491225 7.759594 2.734939 7.038412 5.285613 0.000000 9.796476 2.932411 1.936605 4.155276 0.998988 4.729631 5.877846 8.261254 3.289941 2.759676 2.695721 2.588630 2.035163 5.759632 5.566234 6.991485 6.872375 8.165458 7.216304 10.964339 3.461004 3.746228 2.429052 3.650644 2.581909 2.874961 5.337372 2.636135 4.600844 7.777756 0.000000 4.853685 5.987797 6.463337 7.874542 8.440539 4.529137 2.096583 2.099197 5.025785 6.093330 7.414873 7.366356 8.277115 3.267206 5.534220 3.837592 5.237170 3.318683 1.093380 4.713201 4.273793 6.037126 8.238937 7.857675 8.102800 9.309742 6.561475 5.830563 8.308534 6.105036 7.619042 0.000000 2.476171 8.716719 9.542154 9.506296 11.614884 6.506298 5.164809 2.791864 7.724759 8.649240 9.710294 9.857256 11.155618 5.232506 6.613533 4.390272 5.469082 3.016711 4.037567 1.098422 7.499012 8.217132 10.682489 9.959390 11.130349 12.002970 7.638885 9.114238 9.785900 5.615518 10.899334 4.362891 0.000000 2.417739 9.506485 10.735501 10.193013 12.576327 7.356101 6.382024 4.000578 8.692656 9.697881 10.565507 10.590402 11.935866 6.196903 7.180847 5.079912 5.872066 3.792268 5.358407 1.101083 8.608225 9.315505 11.599291 10.512471 11.866689 12.698077 8.129574 10.423404 10.525028 5.721580 11.955912 5.804977 1.814855 0.000000 2.475533 8.446876 9.781020 9.672122 11.516695 6.506054 5.166995 2.791756 7.704210 8.872781 9.817944 9.681940 10.907178 5.229978 6.609917 4.385171 5.463129 3.013431 4.039058 1.098412 7.461541 8.648981 10.851257 9.698134 10.720132 11.744417 7.639114 9.414320 10.116893 5.607738 10.877774 4.366074 1.796267 1.814681 0.000000 0.8649471 0.1399292 0.1298153 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= 226 226 227 227 227 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 60495 LenC2= 10158 LenP2D= 32456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.25D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 227 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1327.87484335827 -1327.89049339469 -0.015650036421 -1328.16353165688 -0.273038262188 -1328.17379910723 -0.010267450351 -1328.19588488096 -0.022085773727 -1328.19888889788 -0.003004016923 -1328.19910716526 -0.000218267382 -1328.19913761388 -0.000030448618 -1328.19914243758 -0.000004823698 -1328.19911432930 0.000028108282 -1328.19911664844 -0.000002319147 -1328.19911614856 0.000000499881 -1328.19911683376 -0.000000685198 -1328.19911684205 -0.000000008287 -1328.19911684325 -0.000000001206 -1328.19911684334 -0.000000000082 -1328.19911684339 -0.000000000049 -1328.19911684 17 1.323668452509e+03 -6.563211192476e+03 2.190318058268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. -3.36826258e-01 -9.20580670e-01 -8.73957760e-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 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000523342 -0.039004791 0.015882231 -0.000457277 0.018600509 0.004382396 -0.017850322 0.014784568 -0.015910362 0.002595291 -0.028761215 0.008763988 -0.016315622 0.010023577 -0.018307140 0.015373407 0.001650183 -0.002289006 -0.012233348 -0.003724293 0.001513022 -0.001127865 0.016208730 -0.006625928 0.016183304 -0.005753900 -0.001945438 -0.001417948 0.006692311 0.004582381 0.002442643 -0.000680952 0.002366435 -0.005656515 0.002312083 0.013522443 -0.005930366 -0.008014065 0.016152364 0.008574205 -0.000348133 -0.002452697 -0.008606544 0.012108120 -0.006416712 -0.020446110 0.005354168 -0.002214629 0.010637226 0.003456477 -0.000526561 -0.003311076 0.013743845 -0.005822047 0.006486639 -0.003579303 0.001881973 0.021224766 0.020364697 -0.007413906 0.005421916 -0.014332537 -0.003296351 0.001361023 -0.000350873 0.006027398 0.008217937 0.005444375 0.001302195 -0.007496099 -0.001465104 -0.005026279 0.004264289 -0.004762635 0.003885757 0.005228676 0.000284622 0.001876975 -0.004195306 -0.002510258 -0.000193744 0.002089363 0.004098990 -0.004020712 -0.001408395 -0.004743164 -0.003714649 0.000789800 -0.009887317 0.004309653 0.000922658 0.001810004 -0.003582878 -0.002132605 -0.004700593 0.001860010 -0.001107866 -0.000645937 -0.001762137 -0.000321937 -0.004242597 0.001709967 -0.001274601 0.000570408 0.001501990 0.039004791 0.009359045 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1328.21912814121 -1328.22063829819 -0.001510156981 -1328.22055996084 0.000078337350 -1328.22066706201 -0.000107101172 -1328.22066892270 -0.000001860686 -1328.22082020685 -0.000151284150 -1328.22082166578 -0.000001458936 -1328.22082051424 0.000001151541 -1328.22082226432 -0.000001750077 -1328.22082230376 -0.000000039442 -1328.22082230582 -0.000000002059 -1328.22082230590 -0.000000000086 -1328.22082230588 0.000000000027 -1328.22082231 13 1.323014127084e+03 -6.542346133561e+03 2.180050790776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.098846 -18.809038 -18.797115 -18.785062 -18.743579 -14.065416 -14.013486 -14.006243 -10.011263 -9.993317 -9.984767 -9.981602 -9.979683 -9.968162 -9.966402 -9.945149 -9.944982 -9.929290 -9.920662 -9.913087 -7.700123 -5.723347 -5.717745 -5.709958 -0.989759 -0.964441 -0.958621 -0.933008 -0.913416 -0.894954 -0.824025 -0.762062 -0.730766 -0.729664 -0.697888 -0.684037 -0.632685 -0.618867 -0.592284 -0.583083 -0.574694 -0.547250 -0.525002 -0.512927 -0.505557 -0.480838 -0.468320 -0.466700 -0.445062 -0.438239 -0.432561 -0.415712 -0.411294 -0.400479 -0.393782 -0.387115 -0.382757 -0.381530 -0.370840 -0.367645 -0.350800 -0.348992 -0.342035 -0.332058 -0.322750 -0.303454 -0.301037 -0.297379 -0.280547 -0.263668 -0.259219 -0.253926 -0.245085 -0.232427 -0.222106 -0.211536 -0.207916 -0.195283 -0.074372 -0.046461 -0.015447 -0.003593 -0.002578 0.019692 0.030682 0.043123 0.058239 0.069108 0.072832 0.089917 0.097105 0.105783 0.110355 0.116896 0.120385 0.134431 0.136201 0.138275 0.147086 0.149384 0.156464 0.164676 0.166058 0.168114 0.175387 0.176801 0.188690 0.195703 0.200730 0.211291 0.220553 0.227328 0.230763 0.238507 0.242647 0.255771 0.264764 0.270799 0.275990 0.278353 0.289272 0.295031 0.299783 0.309913 0.316700 0.318033 0.320877 0.332018 0.336590 0.337885 0.343745 0.355543 0.365813 0.366341 0.372411 0.374195 0.388245 0.395995 0.404248 0.407817 0.426252 0.427586 0.438511 0.448594 0.478554 0.480777 0.485468 0.501539 0.516703 0.524815 0.532024 0.563393 0.573562 0.581097 0.587336 0.602608 0.615949 0.621772 0.625741 0.651030 0.667901 0.675996 0.682728 0.689079 0.706322 0.718250 0.729791 0.748015 0.791747 0.796076 0.801112 0.817974 0.835466 0.842850 0.845168 0.853468 0.877741 0.891944 0.898659 0.914969 0.931072 0.934831 0.956324 0.974239 0.987215 1.000445 1.009731 1.021369 1.046561 1.055476 1.066720 1.069484 1.075638 1.104992 1.116683 1.132394 1.142317 1.145396 1.160774 1.195093 1.206731 1.224785 1.273328 1.299135 1.318002 1.332031 1.409351 1.425210 1.462608 1.531048 1.661972 1.695897 1.739153 1.819278 5.115954 5.144417 5.225456 7.449804 22.333607 22.408947 22.477214 22.484863 22.509301 22.546982 22.558891 22.594831 22.603359 22.621569 22.667302 22.752457 31.483135 31.528180 31.543218 41.464635 41.491778 41.517292 41.553164 191.707183 121.096046 29.118247 29.117961 29.116892 29.118534 22.044279 22.045931 22.045727 15.958826 15.958417 15.958537 15.955127 15.953141 15.957891 15.956042 15.959076 15.955604 15.952289 15.956373 15.954652 18.392413 17.452348 17.461072 17.472203 2.261035 2.569991 2.468096 1.956267 2.517405 1.932270 2.068982 1.740594 1.945216 1.852294 1.763103 1.748465 1.673925 1.672201 1.734251 1.760144 1.645148 1.639564 1.659957 1.512816 1.654241 1.669064 1.373309 1.569142 1.494834 1.585975 1.644886 1.454999 1.211450 1.447181 1.373482 1.334733 1.418201 1.076912 1.362688 1.499396 1.554877 1.565908 1.667754 1.931925 2.144999 1.325523 2.150068 1.904428 2.182588 2.295513 2.181536 1.973905 1.834999 1.883733 1.770321 1.993014 2.218766 1.677364 1.721350 1.894795 1.749282 1.768546 1.893445 1.396541 2.459109 2.079879 1.776439 1.680836 1.907701 2.039275 1.931318 1.352119 1.460916 1.826079 1.518536 1.838169 1.687377 1.662781 2.151696 1.673773 1.638148 1.477464 0.955413 1.717119 1.514114 1.671467 1.477345 1.481997 1.758519 1.569307 1.666722 1.601800 1.444624 1.933718 1.420443 1.519837 2.040325 1.907074 1.678666 1.469736 1.719409 1.409173 1.675520 1.550274 1.550769 1.599551 2.049699 1.666328 2.081404 1.801115 1.888397 2.353352 1.875289 1.867165 2.186160 1.709096 2.313422 1.929255 1.727089 2.132070 2.229154 2.186654 2.087560 2.761089 1.756243 2.117623 2.183370 2.364842 2.061998 2.286882 2.240783 2.666193 2.412905 2.503677 2.399741 2.491267 2.530579 3.060808 2.600203 2.400426 2.519604 2.346852 2.593022 2.234077 2.409531 2.206226 2.507665 2.359224 2.764749 2.731539 2.755739 2.781182 2.855367 2.812794 2.679594 2.804263 2.832040 2.769474 2.859980 2.706211 2.819801 2.975218 2.775214 2.917825 2.964074 2.848594 2.826663 2.911990 2.941850 2.903144 2.958538 2.533957 2.808300 2.676751 2.954076 2.960941 2.922811 2.873633 2.761216 2.949777 2.723980 2.785463 3.007169 3.120127 3.103720 3.144130 3.271001 3.819211 3.707132 4.134023 4.750581 4.813539 5.050665 5.289186 13.841021 13.881048 13.878258 29.779268 57.408146 57.415058 57.399887 57.403729 57.406526 57.392506 57.398759 57.405959 57.385719 57.377549 57.401306 57.386325 80.072431 80.071791 80.070027 105.850099 105.849105 105.847881 105.842234 495.269317 1.323014127084D+03 PT5281.200S Sat Mar 3 07:24:50 2018 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 S O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.287394 -0.233660 -0.450494 -0.469273 -0.432688 -0.166191 -0.044037 -0.009698 -0.156896 -0.167053 -0.175034 -0.080767 -0.373575 0.101629 -0.165671 0.310004 -0.408767 -0.409601 -0.384488 -0.859610 0.295069 0.267595 0.304512 0.258315 0.225622 0.215449 0.321373 0.357264 0.357271 0.269126 0.363114 0.239994 0.281390 0.249204 0.283177 0.00000 -14.06542 -14.01349 -14.00624 -10.01126 -9.99332 -9.98477 -9.98160 -9.97968 -9.96816 -9.96640 -9.94515 -9.94498 -9.92929 -9.92066 -9.91309 -7.70012 -5.72335 -5.71774 -5.70996 -0.98976 -0.96444 -0.95862 -0.93301 -0.91342 -0.89495 -0.82403 -0.76206 -0.73077 -0.72966 -0.69789 -0.68404 -0.63268 -0.61887 -0.59228 -0.58308 -0.57469 -0.54725 -0.52500 -0.51293 -0.50556 -0.48084 -0.46832 -0.46670 -0.44506 -0.43824 -0.43256 -0.41571 -0.41129 -0.40048 -0.39378 -0.38712 -0.38276 -0.38153 -0.37084 -0.36765 -0.35080 -0.34899 -0.34204 -0.33206 -0.32275 -0.30345 -0.30104 -0.29738 -0.28055 -0.26367 -0.25922 -0.25393 -0.24508 -0.23243 -0.22211 -0.21154 -0.20792 -0.19528 -0.07437 -0.04646 -0.01545 -0.00359 -0.00258 0.01969 0.03068 0.04312 0.05824 0.06911 0.07283 0.08992 0.09711 0.10578 0.11036 0.11690 0.12039 0.13443 0.13620 0.13827 0.14709 0.14938 0.15646 0.16468 0.16606 0.16811 0.17539 0.17680 0.18869 0.19570 0.20073 0.21129 0.22055 0.22733 0.23076 0.23851 0.24265 0.25577 0.26476 0.27080 0.27599 0.27835 0.28927 0.29503 0.29978 0.30991 0.31670 0.31803 0.32088 0.33202 0.33659 0.33788 0.34375 0.35554 0.36581 0.36634 0.37241 0.37419 0.38824 0.39600 0.40425 0.40782 0.42625 0.42759 0.43851 0.44859 0.47855 0.48078 0.48547 0.50154 0.51670 0.52481 0.53202 0.56339 0.57356 0.58110 0.58734 0.60261 0.61595 0.62177 0.62574 0.65103 0.66790 0.67600 0.68273 0.68908 0.70632 0.71825 0.72979 0.74801 0.79175 0.79608 0.80111 0.81797 0.83547 0.84285 0.84517 0.85347 0.87774 0.89194 0.89866 0.91497 0.93107 0.93483 0.95632 0.97424 0.98722 1.00045 1.00973 1.02137 1.04656 1.05548 1.06672 1.06948 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-0.00753 -0.00055 -0.00015 0.00034 -0.00062 -0.00199 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|35 H 1S|2S 0.74106 1.22733 0.97806 1.00743 1.08350 0.84133 1.78860 1.79889 1.80775 0.21213 0.21091 0.20973 0.57751 0.70392 0.81467 0.28458 0.62295 0.86396 1.13244 0.85927 0.94980 0.92013 1.05767 1.21997 1.12056 0.26156 0.39144 0.32916 1.13232 0.85951 0.93978 0.92636 1.13862 1.10588 1.19954 0.42025 0.34029 0.40986 1.13234 0.85946 0.94265 0.92386 1.31383 0.97608 1.15165 0.51034 0.25226 0.40102 1.13232 0.85953 0.94300 0.90311 1.14497 1.28920 1.01298 0.42009 0.49388 0.25553 1.15919 0.83099 0.82797 0.70496 0.97158 1.00551 1.11483 0.07091 0.11616 0.36363 1.15972 0.83036 0.88409 0.74003 1.03743 0.99979 0.90133 0.08439 0.14630 0.27054 1.15971 0.83036 0.88009 0.74763 1.13286 0.92234 0.88520 0.24543 -0.03733 0.23897 1.17446 0.81398 0.74884 0.57886 0.81408 0.93486 0.78678 0.00769 0.20730 0.06341 1.17449 0.81400 0.74812 0.56619 0.85175 0.80809 0.87892 0.06143 0.08056 0.17719 1.17443 0.81404 0.74339 0.58513 0.93117 0.72534 0.89599 0.17510 0.01603 0.10983 1.17449 0.81394 0.75016 0.55819 0.77226 0.85051 0.91814 0.02921 0.10617 0.13621 1.17440 0.81422 0.74242 0.61172 0.89217 0.90639 0.79277 0.14372 0.17150 0.08093 1.17429 0.81405 0.76774 0.25405 0.85127 0.89238 0.84482 0.05694 0.04806 0.17767 1.17441 0.81412 0.76755 0.47329 0.97780 0.80366 0.79990 0.07196 0.08732 0.20359 1.17426 0.81395 0.75005 0.40978 0.90460 0.89362 0.84310 -0.24293 -0.04026 0.16028 1.17429 0.81412 0.74062 0.58337 0.89042 0.91305 0.83770 0.04755 0.16447 0.23813 1.17441 0.81394 0.74434 0.70920 0.90191 0.85701 0.79458 0.07896 0.09615 0.22452 1.17444 0.81421 0.78032 0.47289 0.84384 0.91859 0.79906 0.20734 0.17154 0.20469 1.17429 0.81432 0.72923 0.80968 0.82077 0.91320 0.95579 0.17217 0.18475 0.24496 0.50824 0.20571 0.51292 0.22074 0.50788 0.19734 0.51192 0.22984 0.51044 0.26968 0.51421 0.27917 0.50488 0.17630 0.48110 0.15189 0.48517 0.16128 0.51034 0.22677 0.46845 0.15903 0.51575 0.23924 0.50524 0.21270 0.50606 0.25265 0.50507 0.21105 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 S O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.225689 -0.242016 -0.472420 -0.463493 -0.454599 -0.165721 -0.053973 -0.005263 -0.130256 -0.160745 -0.170459 -0.109254 -0.330239 0.118737 -0.173610 0.333554 -0.403728 -0.395025 -0.386923 -0.819170 0.286054 0.266338 0.294777 0.258240 0.219873 0.206617 0.318819 0.367003 0.353546 0.262893 0.372516 0.245016 0.282064 0.241285 0.283874 0.00000 1.90694472e-01 -1.04426580e+00 -9.62141221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4847 -2.6543 -2.4455 3.6415 -132.0072 -122.0612 -119.5829 11.6389 2.3067 -1.0127 -7.4568 2.4892 4.9675 11.6389 2.3067 -1.0127 134.1004 43.0430 -7.1949 -39.6146 -49.3736 13.7415 -57.3626 23.2296 -15.7995 -6.1094 -8849.0424 -1091.2884 -590.8763 620.6887 -50.1451 414.6624 118.1117 22.9275 109.3587 -1706.2445 -1529.0404 -261.3925 74.2366 78.3495 112.5122 0 -1328.2208223 7.669E-9 1.068E-4 -5.5439182,1.8506927,3.6932254,8.6532279,1.7149398,-0.7529152 C01 [X(C12H15N3O4S1)] 0.1906945 -1.0442658 -0.9621412 @ -0.000324791 0.000048738 -0.000007634 -0.000047824 0.000206355 0.000067249 0.000101697 0.000142783 -0.000015986 0.000029854 0.000057637 -0.000068841 -0.000000419 -0.000059504 0.000113648 -0.000257049 -0.000156126 0.000136648 0.000110784 -0.000056255 0.000091671 -0.000083461 -0.000106960 0.000112571 0.000240617 0.000133539 -0.000178074 0.000218718 -0.000218722 0.000033259 -0.000135429 0.000104318 -0.000140619 -0.000063437 -0.000277192 0.000154438 -0.000038647 0.000126181 -0.000112600 -0.000032235 0.000213077 -0.000109436 0.000150670 -0.000068680 0.000025232 0.000047647 -0.000115922 0.000082679 -0.000171987 0.000059359 -0.000076553 0.000304513 0.000030055 -0.000014669 -0.000071716 -0.000041282 -0.000217351 0.000201356 0.000064424 -0.000034783 -0.000081849 -0.000053706 0.000070090 -0.000088428 -0.000009842 0.000006768 0.000036241 0.000007385 0.000027443 0.000054567 -0.000041922 -0.000076166 -0.000000170 -0.000000011 -0.000018154 -0.000011250 0.000018442 -0.000007311 0.000008579 0.000027706 -0.000005604 -0.000132647 -0.000080759 0.000016960 0.000029266 0.000051648 0.000093411 0.000026349 0.000005178 0.000001881 0.000072617 -0.000039038 -0.000027574 -0.000002667 0.000020776 0.000068457 -0.000018938 -0.000000301 -0.000002042 -0.000045799 0.000002404 0.000006896 -0.000024733 0.000006215 0.000004097 282.2110999999998 AuxInfo=1/0/N:20,17,15,13,19,16,12,11,10,14,18,9,7,8,6,5,4,3,2,1/CRV:2.3,3.3,5.3,6.3,10.3,11.3,13.2,14.2/rA:35SOOOONN2N2CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s2s6;s3s9;s4s10;s2s11;s5s12;s6s7;s6;s14;s15s16;s1s8s16;s7s8;s1;s9;s10;s11;s12;s13;s13;s15;s3;s4;s17;s5;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000266937 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H15N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2110999999998 0 1 AuxInfo=1/0/N:20,17,15,13,19,16,12,11,10,14,18,9,7,8,6,5,4,3,2,1/CRV:2.3,3.3,5.3,6.3,10.3,11.3,13.2,14.2/rA:35SOOOONN2N2CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s2s6;s3s9;s4s10;s2s11;s5s12;s6s7;s6;s14;s15s16;s1s8s16;s7s8;s1;s9;s10;s11;s12;s13;s13;s15;s3;s4;s17;s5;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2903.inp" -scrdir="/scratch/" chk=000266937-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 000266937 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000561 0.000134 0.090598 0.029228 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.104899e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1711.0604128917 238 552 238 78 78 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 35 35 35 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 0 282.2110999999998 AuxInfo=1/0/N:20,17,15,13,19,16,12,11,10,14,18,9,7,8,6,5,4,3,2,1/CRV:2.3,3.3,5.3,6.3,10.3,11.3,13.2,14.2/rA:35SOOOONN2N2CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s2s6;s3s9;s4s10;s2s11;s5s12;s6s7;s6;s14;s15s16;s1s8s16;s7s8;s1;s9;s10;s11;s12;s13;s13;s15;s3;s4;s17;s5;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.292183 0.000000 8.631031 3.055162 0.000000 7.800068 3.300538 3.691245 0.000000 10.360743 3.232452 2.829150 4.231485 0.000000 5.098397 2.445879 3.752455 3.457029 5.281417 0.000000 4.656267 4.029906 4.732598 5.796428 6.643370 2.456212 0.000000 2.754823 6.101433 7.057150 7.437442 8.977931 4.107405 2.444957 0.000000 6.506696 1.460185 2.474962 3.214983 3.907495 1.470043 2.987422 5.155911 0.000000 7.479006 2.389875 1.474714 2.509626 3.410006 2.546329 4.129542 6.257403 1.552955 0.000000 8.230173 2.445411 2.408466 1.468640 2.879845 3.318441 5.365307 7.369601 2.463859 1.554393 0.000000 8.273596 1.503124 3.096376 2.432963 2.521059 3.375435 5.341559 7.362398 2.437269 2.448660 1.547530 0.000000 9.670970 2.464972 3.464945 3.694575 1.460347 4.734661 6.376472 8.548692 3.560138 3.450773 2.596262 1.539823 0.000000 4.105322 3.526622 4.648821 4.810602 6.408765 1.397433 1.361783 2.722581 2.513604 3.662038 4.662494 4.678442 5.935925 0.000000 4.784603 3.166116 4.707092 3.110583 5.946661 1.410780 3.593440 4.609695 2.602437 3.296551 3.564140 3.675126 5.186065 2.273997 0.000000 2.808778 4.553836 5.886252 5.289611 7.559263 2.293104 2.495149 2.421661 3.701855 4.722759 5.507110 5.549288 6.931727 1.436211 2.281630 0.000000 3.456835 4.367743 5.898986 4.397347 7.296302 2.293471 3.639070 3.842533 3.727664 4.534224 4.943907 5.031346 6.520756 2.316128 1.394045 1.443547 0.000000 1.816701 5.782807 6.992444 6.695013 8.792456 3.597648 2.839799 1.360891 4.901649 5.955891 6.868489 6.891777 8.215702 2.407097 3.700840 1.423951 2.679741 0.000000 4.030253 5.321971 6.037026 7.005373 7.989638 3.612297 1.360871 1.372943 4.333086 5.446415 6.684244 6.655949 7.702928 2.271526 4.504750 2.744652 4.145875 2.349121 0.000000 1.880167 8.575076 9.741932 9.426932 11.611887 6.440608 5.311638 2.907994 7.727247 8.760044 9.694880 9.711381 11.022710 5.216542 6.410047 4.210928 5.177364 2.843324 4.259988 0.000000 6.597104 2.081112 2.580168 4.279238 4.227658 2.048071 2.421904 4.813122 1.106031 2.217878 3.385003 3.281497 4.100892 2.497742 3.409728 3.892216 4.296686 4.857715 3.767127 7.580472 0.000000 7.128568 3.337153 2.135547 2.657449 4.408452 2.671844 4.152656 6.048368 2.225254 1.106029 2.234315 3.397606 4.495289 3.622110 3.250802 4.518340 4.324110 5.696060 5.353950 8.411273 2.799255 0.000000 9.279356 3.288897 2.426381 2.141081 2.475622 4.357582 6.246617 8.338623 3.365522 2.184968 1.105823 2.208414 2.633340 5.658190 4.646851 6.556966 6.015000 7.896581 7.580077 10.718139 4.127688 2.773387 0.000000 8.156138 2.115308 4.135006 2.396889 3.426102 3.643570 5.813888 7.589341 3.105584 3.268779 2.181218 1.105535 2.186842 4.957137 3.544319 5.578961 4.834200 6.952777 7.054461 9.706981 4.047541 4.051229 2.885739 0.000000 9.679567 2.493859 4.068070 4.538778 2.131586 4.933865 6.321439 8.458611 3.799027 4.088587 3.483013 2.150507 1.109490 5.989642 5.474920 7.004741 6.714453 8.205792 7.589132 10.943474 4.157999 5.176626 3.680806 2.632603 0.000000 10.384235 3.385897 4.320896 3.885605 2.052467 5.542558 7.366137 9.461234 4.490636 4.236793 3.066251 2.174016 1.104639 6.813539 5.776045 7.695147 7.118451 9.026535 8.687506 11.827083 5.138066 5.193651 2.910731 2.388956 1.799083 0.000000 5.714454 3.146296 4.676272 2.257536 5.568019 2.167908 4.558884 5.697744 2.889034 3.225949 3.018444 3.191400 4.724662 3.295325 1.088193 3.352853 2.257801 4.761823 5.555307 7.412310 3.894412 3.255966 4.062712 2.866582 5.150504 5.142084 0.000000 8.449110 3.526798 0.990329 4.476837 3.610769 3.861123 4.304756 6.640249 2.693495 2.039213 3.293263 3.896653 4.278136 4.480033 4.990979 5.792293 6.036106 6.748004 5.530789 9.398150 2.415646 2.426387 3.401578 4.926698 4.725326 5.207536 5.158887 0.000000 8.163168 4.157724 3.913015 0.989660 4.720767 4.053927 6.281288 7.861428 3.855157 2.851705 2.029508 3.297438 4.418766 5.325294 3.694260 5.755178 4.867142 7.116509 7.453406 9.782785 4.851979 2.680590 2.335140 3.351540 5.349441 4.550686 2.905272 4.665663 0.000000 3.351393 5.260132 6.846571 4.883181 8.130857 3.341101 4.661990 4.476824 4.735025 5.432176 5.662759 5.765890 7.273079 3.374338 2.212206 2.274597 1.088069 3.168024 5.014150 5.208827 5.366536 5.162433 6.712513 5.403126 7.491225 7.759595 2.734939 7.038412 5.285614 0.000000 9.796475 2.932410 1.936605 4.155276 0.998989 4.729631 5.877846 8.261254 3.289941 2.759676 2.695721 2.588630 2.035163 5.759631 5.566234 6.991485 6.872375 8.165457 7.216304 10.964339 3.461004 3.746227 2.429052 3.650644 2.581909 2.874961 5.337372 2.636135 4.600843 7.777756 0.000000 4.853684 5.987796 6.463337 7.874542 8.440539 4.529136 2.096582 2.099197 5.025784 6.093330 7.414873 7.366356 8.277115 3.267206 5.534220 3.837592 5.237170 3.318683 1.093379 4.713201 4.273793 6.037125 8.238937 7.857675 8.102800 9.309742 6.561475 5.830562 8.308534 6.105035 7.619042 0.000000 2.476171 8.716719 9.542154 9.506296 11.614884 6.506298 5.164808 2.791864 7.724758 8.649240 9.710294 9.857257 11.155617 5.232506 6.613534 4.390272 5.469082 3.016711 4.037566 1.098423 7.499012 8.217131 10.682489 9.959390 11.130349 12.002970 7.638885 9.114237 9.785900 5.615518 10.899333 4.362890 0.000000 2.417739 9.506485 10.735501 10.193013 12.576327 7.356101 6.382023 4.000578 8.692655 9.697882 10.565507 10.590403 11.935865 6.196903 7.180847 5.079912 5.872066 3.792268 5.358407 1.101083 8.608224 9.315505 11.599292 10.512470 11.866689 12.698077 8.129573 10.423404 10.525029 5.721579 11.955911 5.804977 1.814856 0.000000 2.475533 8.446877 9.781021 9.672121 11.516696 6.506054 5.166995 2.791756 7.704209 8.872781 9.817945 9.681941 10.907178 5.229978 6.609918 4.385172 5.463129 3.013432 4.039058 1.098412 7.461541 8.648981 10.851257 9.698134 10.720132 11.744417 7.639115 9.414320 10.116894 5.607738 10.877774 4.366074 1.796267 1.814681 0.000000 C12H15N3O4S 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 0 282.2110999999998 AuxInfo=1/0/N:20,17,15,13,19,16,12,11,10,14,18,9,7,8,6,5,4,3,2,1/CRV:2.3,3.3,5.3,6.3,10.3,11.3,13.2,14.2/rA:35SOOOONN2N2CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s2s6;s3s9;s4s10;s2s11;s5s12;s6s7;s6;s14;s15s16;s1s8s16;s7s8;s1;s9;s10;s11;s12;s13;s13;s15;s3;s4;s17;s5;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8649472 0.1399292 0.1298153 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= 11935 NPrTT= 60495 LenC2= 10158 LenP2D= 32456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.25D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 227 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1327.91196737294 -1327.91540027850 -0.003432905555 -1328.18812214434 -0.272721865841 -1328.19640969780 -0.008287553467 -1328.21804804591 -0.021638348103 -1328.22050291181 -0.002454865906 -1328.22076273101 -0.000259819198 -1328.22078977507 -0.000027044061 -1328.22079545013 -0.000005675060 -1328.22081055271 -0.000015102575 -1328.22081097966 -0.000000426956 -1328.22081087734 0.000000102326 -1328.22081120697 -0.000000329628 -1328.22081121386 -0.000000006892 -1328.22081121492 -0.000000001059 -1328.22081121509 -0.000000000175 -1328.22081121505 0.000000000040 -1328.22081122 17 1.323014176587e+03 -6.542346158833e+03 2.180050758140e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295817. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 5.34D+02 1.66D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 2.10D+02 3.13D+00. 105 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 1.05D+00 2.23D-01. 105 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 4.53D-04 2.54D-03. 83 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.09D-07 8.02D-05. 13 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.93D-11 4.90D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 2.42D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 518 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.943 -4.110 175.916 -2.415 2.836 106.493 461.508 -2.973 375.318 0.519 8.472 170.217 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2844.300S Sat Mar 3 07:36:50 2018 -88.09886 -18.80905 -18.79712 -18.78507 -18.74358 -14.06540 -14.01348 -14.00623 -10.01126 -9.99331 -9.98477 -9.98160 -9.97968 -9.96816 -9.96639 -9.94515 -9.94497 -9.92929 -9.92067 -9.91308 -7.70013 -5.72336 -5.71776 -5.70997 -0.98976 -0.96444 -0.95862 -0.93300 -0.91342 -0.89495 -0.82402 -0.76206 -0.73077 -0.72966 -0.69789 -0.68404 -0.63268 -0.61887 -0.59228 -0.58308 -0.57469 -0.54725 -0.52500 -0.51292 -0.50556 -0.48084 -0.46832 -0.46670 -0.44506 -0.43824 -0.43256 -0.41571 -0.41129 -0.40048 -0.39378 -0.38712 -0.38275 -0.38153 -0.37084 -0.36765 -0.35080 -0.34899 -0.34203 -0.33206 -0.32275 -0.30345 -0.30104 -0.29739 -0.28055 -0.26367 -0.25922 -0.25392 -0.24509 -0.23243 -0.22210 -0.21153 -0.20792 -0.19529 -0.07437 -0.04646 -0.01544 -0.00359 -0.00261 0.01969 0.03067 0.04312 0.05825 0.06910 0.07284 0.08992 0.09712 0.10579 0.11036 0.11690 0.12039 0.13443 0.13621 0.13827 0.14709 0.14939 0.15647 0.16467 0.16605 0.16811 0.17539 0.17681 0.18870 0.19571 0.20074 0.21129 0.22056 0.22733 0.23077 0.23851 0.24262 0.25577 0.26476 0.27080 0.27600 0.27839 0.28929 0.29505 0.29979 0.30991 0.31670 0.31805 0.32088 0.33204 0.33659 0.33786 0.34376 0.35556 0.36583 0.36636 0.37242 0.37421 0.38827 0.39600 0.40425 0.40783 0.42625 0.42760 0.43853 0.44860 0.47854 0.48079 0.48548 0.50152 0.51673 0.52481 0.53202 0.56339 0.57356 0.58109 0.58733 0.60258 0.61595 0.62177 0.62574 0.65104 0.66791 0.67597 0.68273 0.68903 0.70631 0.71825 0.72977 0.74798 0.79175 0.79606 0.80112 0.81797 0.83546 0.84283 0.84519 0.85344 0.87775 0.89194 0.89866 0.91498 0.93106 0.93483 0.95631 0.97423 0.98721 1.00044 1.00973 1.02138 1.04657 1.05542 1.06670 1.06948 1.07564 1.10500 1.11670 1.13238 1.14232 1.14541 1.16077 1.19509 1.20672 1.22479 1.27334 1.29914 1.31801 1.33206 1.40935 1.42518 1.46259 1.53099 1.66198 1.69591 1.73916 1.81928 5.11598 5.14442 5.22546 7.44980 22.33361 22.40895 22.47722 22.48487 22.50930 22.54697 22.55889 22.59483 22.60336 22.62157 22.66731 22.75246 31.48315 31.52819 31.54323 41.46463 41.49177 41.51729 41.55316 191.70717 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 S O O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.225639 -0.242026 -0.472453 -0.463486 -0.454602 -0.165791 -0.053997 -0.005262 -0.130275 -0.160384 -0.170538 -0.109302 -0.330206 0.118850 -0.173616 0.333590 -0.403658 -0.395009 -0.386996 -0.819132 0.285976 0.266203 0.294720 0.258273 0.219879 0.206608 0.318837 0.367008 0.353555 0.262853 0.372479 0.245022 0.282066 0.241296 0.283881 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 N N N C C C C C C C C C C C C 0.225639 -0.242026 -0.105445 -0.109931 -0.082123 -0.165791 -0.053997 -0.005262 0.155701 0.105819 0.124182 0.148971 0.096281 0.118850 0.145220 0.333590 -0.140805 -0.395009 -0.141974 -0.011889 0.00000 -2.81966467e-01 -5.57530352e-01 1.28947388e+00 2.76943299e+02 -4.11002273e+00 1.75915597e+02 -2.41482757e+00 2.83614396e+00 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