Gaussian 09 GINC-KIMIK2035 CBGUSER 000178948 EM64L-G09RevD.01 12-Sep-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 282.25239999999985 0 1 AuxInfo=1/0/N:21,20,18,17,13,11,15,12,5,19,8,16,9,7,6,14,10,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38SOO1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s1s6;s7;s8;s9;s4s10;s11s14;s2s12;s13s16;s1;s3s4;s2;s19;s5;s5;s11;s12;s13;s15;s17;s4;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4717.inp" -scrdir="/scratch/" chk=000178948.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 000178948 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 32 16 16 14 12 12 12 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 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 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 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 R40 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 20 20 20 21 21 21 10 18 16 20 19 14 19 29 6 8 22 23 7 10 9 11 9 12 13 14 15 24 16 25 17 26 15 27 17 28 30 31 32 21 33 34 35 36 37 38 1.7862 1.8142 1.3629 1.426 1.2268 1.3998 1.3985 1.0178 1.5146 1.5146 1.094 1.0939 1.4131 1.3837 1.4472 1.3848 1.4131 1.3839 1.3849 1.3961 1.3982 1.0851 1.396 1.083 1.3983 1.0848 1.4056 1.0797 1.4056 1.0874 1.0929 1.0932 1.0933 1.508 1.0953 1.0953 1.0949 1.0936 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 10 16 14 14 19 6 6 6 8 8 22 5 5 7 6 6 9 5 5 9 7 7 8 1 1 6 7 7 15 8 8 16 9 9 17 4 4 10 11 11 14 2 2 12 13 13 16 1 1 1 30 30 31 3 3 4 2 2 2 33 33 34 19 19 19 36 36 37 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 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 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 20 19 29 29 8 22 23 22 23 23 7 10 10 9 11 11 9 12 12 8 13 13 6 14 14 15 24 24 16 25 25 17 26 26 10 15 15 14 27 27 12 17 17 16 28 28 30 31 32 31 32 32 4 21 21 33 34 35 34 35 35 36 37 38 37 38 38 101.6133 117.0008 127.9805 115.0352 116.9843 101.7516 111.0934 111.1622 110.3084 110.2402 111.8521 110.498 128.0059 121.4961 108.6243 120.53 130.8457 110.4947 128.0035 121.5018 108.6314 130.8439 120.5247 120.4324 121.6073 117.9603 118.2659 121.5356 120.1985 117.9566 117.4806 124.5627 118.2614 121.6324 120.1062 121.4926 117.6999 120.8075 120.9402 114.2025 124.8574 119.6843 119.5079 120.8078 120.9477 119.2669 119.7854 109.2779 110.4172 110.3242 108.7438 108.7338 109.3059 127.5853 120.7944 111.62 111.5823 111.5871 107.1664 112.2764 106.9351 106.9322 109.7544 109.8197 109.8325 108.9716 109.5356 108.9068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 10 10 10 20 20 16 16 16 19 19 29 29 14 14 29 29 8 8 22 22 23 23 6 6 22 22 23 23 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 12 12 5 5 9 9 7 7 8 8 1 1 6 6 7 7 24 24 8 8 25 25 9 9 26 26 4 4 10 10 2 2 12 12 3 3 3 4 4 4 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 19 19 10 10 18 18 18 16 16 20 20 20 14 14 14 14 19 19 19 19 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 21 21 21 21 21 21 6 14 30 31 32 12 17 33 34 35 10 15 10 15 3 21 3 21 7 10 7 10 7 10 9 12 9 12 9 12 9 11 9 11 1 14 1 14 8 13 8 13 15 24 15 24 7 13 7 13 16 25 16 25 17 26 17 26 4 15 4 15 14 27 14 27 2 17 2 17 16 28 16 28 11 27 11 27 13 28 13 28 36 37 38 36 37 38 -89.9915 90.0111 179.9291 60.3622 -60.5732 -0.0802 179.9983 63.2961 -63.2109 -179.957 -179.977 -0.0151 0.0375 179.9994 0.202 -179.9931 -179.8127 -0.0079 0.0265 -179.9586 117.427 -62.5581 -117.325 62.6899 -0.0211 179.9646 -117.987 61.9987 117.9945 -62.0199 -0.0229 -179.9804 179.9634 0.0058 -0.0289 179.9685 179.9874 -0.0151 0.0087 -179.973 179.9603 -0.0213 0.0086 179.9775 -179.9383 0.0307 0.0089 179.9927 -179.9779 0.006 -179.986 0.0206 -0.0017 -179.9951 179.9864 -0.0165 0.0066 -179.9963 -0.0317 -179.9923 179.9709 0.0102 -0.0134 179.9605 -179.9827 -0.0089 -179.9354 -0.015 0.0575 179.9778 -0.0233 179.9842 179.9795 -0.013 -179.9581 0.0709 0.004 -179.967 179.9486 -0.059 0.0281 -179.9795 118.5404 -1.2356 -120.9803 -61.2796 178.9444 59.1997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 228 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11399 LenP2D= 35983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.85D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00538 0.00675 0.00890 0.01282 0.01363 0.01420 0.01549 0.01713 0.01746 0.01853 0.01860 0.01933 0.01964 0.02022 0.02059 0.02065 0.02091 0.02111 0.02175 0.02192 0.02205 0.02211 0.02218 0.02228 0.03021 0.03742 0.04881 0.06683 0.07157 0.07460 0.08489 0.09237 0.09784 0.09930 0.10252 0.10697 0.12377 0.14627 0.15924 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16050 0.16068 0.16194 0.16243 0.16329 0.20931 0.22466 0.22560 0.23121 0.23409 0.23830 0.23946 0.24554 0.24699 0.24749 0.25000 0.25005 0.25021 0.25140 0.25493 0.26584 0.29994 0.30232 0.31521 0.32998 0.33991 0.34209 0.34278 0.34319 0.34363 0.34398 0.34417 0.34424 0.34448 0.34482 0.34778 0.35134 0.35395 0.35468 0.35816 0.36219 0.37638 0.37681 0.39724 0.40406 0.41538 0.43018 0.43495 0.43815 0.44373 0.44717 0.45520 0.45624 0.46473 0.47121 0.47443 0.47917 0.51014 0.55670 0.57660 0.89498 RFO step: Lambda=-4.46273701D-08. 1 2 0.00066070 0.00000041 0.00000022 0.00000001 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 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.50549 3.58910 2.65567 2.76591 2.39409 2.67979 2.63837 1.94786 2.88061 2.88275 2.09171 2.09317 2.70191 2.64981 2.78202 2.66682 2.69324 2.65771 2.67487 2.71291 2.66424 2.07030 2.68455 2.06816 2.65908 2.07016 2.69108 2.06264 2.68610 2.06765 2.08120 2.07848 2.07915 2.89056 2.09344 2.09332 2.07855 2.08997 2.07744 2.08962 1.73312 2.05265 2.25520 1.97415 2.05331 1.79491 1.94523 1.95575 1.96308 1.95507 1.85273 1.91852 2.25947 2.10519 1.89423 2.09086 2.29809 1.91947 2.24513 2.11858 1.89764 2.29307 2.09248 2.09884 2.09712 2.08702 2.09549 2.10781 2.07987 2.06189 2.10334 2.11796 2.08181 2.11238 2.08900 2.05454 2.14383 2.08478 2.10282 2.11778 2.06259 2.16992 2.00315 2.11011 2.10149 2.12057 2.06113 1.85840 1.91164 1.91900 1.92305 1.92599 1.92468 2.16492 2.13906 1.97920 1.94390 1.94365 1.83580 1.91176 1.91350 1.91381 1.94200 1.89532 1.94246 1.89899 1.88377 1.90052 -1.57436 1.58892 -3.10684 1.09727 -1.02028 -0.00541 3.13604 1.07635 -1.06335 -3.13522 -3.10286 0.04737 0.07477 -3.05818 0.02309 -3.11991 3.12726 -0.01573 -0.00175 -3.14108 2.10523 -1.03409 -2.10451 1.03935 -0.00049 3.14110 -2.09519 1.04640 2.10273 -1.03887 0.00331 -3.13638 -3.14032 0.00318 0.00045 3.12048 -3.13867 -0.01864 -0.00360 3.13979 3.13578 -0.00401 0.00848 -3.13907 -3.13069 0.00494 0.00248 -3.14067 -3.13911 0.00092 3.14141 -0.00114 -0.00019 3.14045 3.13918 -0.00205 -0.00045 3.14151 0.00930 -3.14063 -3.11075 0.02251 -0.00439 3.13641 -3.14013 0.00068 3.14044 -0.00101 -0.00020 3.14154 -0.00073 -3.14137 3.14050 -0.00014 3.12173 -0.01910 -0.01108 3.13128 -3.13997 0.00070 0.00149 -3.14102 2.06640 -0.02325 -2.11508 -1.07382 3.11972 1.02789 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00004 -0.00004 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 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0.00005 0.00001 0.00007 0.00000 0.00006 0.00002 -0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00034 -0.00040 -0.00004 -0.00009 -0.00003 -0.00002 -0.00001 0.00000 -0.00043 -0.00043 -0.00046 -0.00031 -0.00031 -0.00034 3.50551 3.58932 2.65570 2.76596 2.39409 2.67981 2.63834 1.94785 2.88056 2.88270 2.09169 2.09316 2.70187 2.64978 2.78201 2.66675 2.69317 2.65768 2.67485 2.71289 2.66421 2.07029 2.68453 2.06811 2.65904 2.07013 2.69105 2.06262 2.68611 2.06763 2.08117 2.07844 2.07912 2.89053 2.09344 2.09332 2.07848 2.08994 2.07743 2.08958 1.73300 2.05263 2.25512 1.97418 2.05337 1.79493 1.94527 1.95571 1.96304 1.95516 1.85266 1.91850 2.25947 2.10521 1.89423 2.09087 2.29808 1.91946 2.24511 2.11861 1.89764 2.29308 2.09247 2.09887 2.09712 2.08699 2.09548 2.10779 2.07989 2.06190 2.10337 2.11792 2.08181 2.11236 2.08901 2.05446 2.14391 2.08478 2.10283 2.11785 2.06251 2.17000 2.00310 2.11009 2.10150 2.12059 2.06110 1.85839 1.91151 1.91887 1.92316 1.92607 1.92475 2.16486 2.13906 1.97927 1.94390 1.94365 1.83568 1.91174 1.91356 1.91389 1.94195 1.89537 1.94241 1.89898 1.88379 1.90054 -1.57526 1.58799 -3.10654 1.09751 -1.01996 -0.00563 3.13584 1.07660 -1.06308 -3.13496 -3.10174 0.04879 0.07555 -3.05710 0.02288 -3.12024 3.12740 -0.01571 -0.00175 -3.14123 2.10523 -1.03425 -2.10460 1.03910 -0.00045 3.14107 -2.09520 1.04632 2.10278 -1.03889 0.00326 -3.13651 -3.14022 0.00319 0.00055 3.12061 -3.13874 -0.01868 -0.00353 3.13986 3.13595 -0.00384 0.00849 -3.13905 -3.13079 0.00485 0.00241 -3.14074 -3.13911 0.00092 3.14150 -0.00105 -0.00018 3.14046 3.13916 -0.00205 -0.00046 3.14151 0.00968 -3.14054 -3.11041 0.02256 -0.00439 3.13648 -3.14013 0.00074 3.14045 -0.00102 -0.00017 3.14154 -0.00072 -3.14136 3.14050 -0.00015 3.12139 -0.01950 -0.01112 3.13118 -3.14000 0.00068 0.00148 -3.14102 2.06597 -0.02368 -2.11554 -1.07413 3.11941 1.02755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.003832 0.000661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.152309e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 20 20 20 21 21 21 10 18 16 20 19 14 19 29 6 8 22 23 7 10 9 11 9 12 13 14 15 24 16 25 17 26 15 27 17 28 30 31 32 21 33 34 35 36 37 38 1.855 1.8993 1.4053 1.4637 1.2669 1.4181 1.3962 1.0308 1.5244 1.5255 1.1069 1.1077 1.4298 1.4022 1.4722 1.4112 1.4252 1.4064 1.4155 1.4356 1.4099 1.0956 1.4206 1.0944 1.4071 1.0955 1.4241 1.0915 1.4214 1.0942 1.1013 1.0999 1.1002 1.5296 1.1078 1.1077 1.0999 1.106 1.0993 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 10 16 14 14 19 6 6 6 8 8 22 5 5 7 6 6 9 5 5 9 7 7 8 1 1 6 7 7 15 8 8 16 9 9 17 4 4 10 11 11 14 2 2 12 13 13 16 1 1 1 30 30 31 3 3 4 2 2 2 33 33 34 19 19 19 36 36 37 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 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 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 20 19 29 29 8 22 23 22 23 23 7 10 10 9 11 11 9 12 12 8 13 13 6 14 14 15 24 24 16 25 25 17 26 26 10 15 15 14 27 27 12 17 17 16 28 28 30 31 32 31 32 32 4 21 21 33 34 35 34 35 35 36 37 38 37 38 38 99.3004 117.6084 129.2132 113.1107 117.6462 102.8406 111.4536 112.056 112.4759 112.0175 106.1537 109.9232 129.4584 120.6183 108.5316 119.7975 131.6708 109.9777 128.6364 121.3859 108.7265 131.383 119.8904 120.2545 120.1563 119.5776 120.0629 120.7686 119.1676 118.1377 120.5123 121.35 119.2787 121.0303 119.691 117.7165 122.8326 119.449 120.4824 121.3397 118.1778 124.3274 114.7719 120.9007 120.4065 121.4997 118.0938 106.4783 109.5292 109.9507 110.1828 110.3509 110.2761 124.0408 122.5592 113.3999 111.3771 111.3632 105.1839 109.5358 109.6357 109.6534 111.2686 108.5937 111.2948 108.8039 107.9319 108.8916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 10 10 10 20 20 16 16 16 19 19 29 29 14 14 29 29 8 8 22 22 23 23 6 6 22 22 23 23 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 12 12 5 5 9 9 7 7 8 8 1 1 6 6 7 7 24 24 8 8 25 25 9 9 26 26 4 4 10 10 2 2 12 12 3 3 3 4 4 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 19 10 10 18 18 18 16 16 20 20 20 14 14 14 14 19 19 19 19 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 21 21 21 21 21 6 14 30 31 32 12 17 33 34 35 10 15 10 15 3 21 3 21 7 10 7 10 7 10 9 12 9 12 9 12 9 11 9 11 1 14 1 14 8 13 8 13 15 24 15 24 7 13 7 13 16 25 16 25 17 26 17 26 4 15 4 15 14 27 14 27 2 17 2 17 16 28 16 28 11 27 11 27 13 28 13 28 36 37 38 36 37 -90.2042 91.0385 -178.0086 62.8692 -58.458 -0.31 179.6821 61.67 -60.9256 -179.6348 -177.7806 2.7143 4.2842 -175.2208 1.3227 -178.7576 179.1788 -0.9015 -0.1005 -179.9707 120.621 -59.2492 -120.5793 59.5505 -0.0279 179.972 -120.0457 59.9542 120.4774 -59.5227 0.1895 -179.7014 -179.927 0.1822 0.0258 178.7903 -179.8324 -1.0679 -0.2064 179.8968 179.6668 -0.23 0.4859 -179.8553 -179.3756 0.2833 0.1422 -179.9471 -179.8578 0.0529 179.9893 -0.0652 -0.0108 179.9348 179.8615 -0.1176 -0.0258 179.9951 0.5329 -179.9447 -178.2328 1.2896 -0.2517 179.7032 -179.916 0.0389 179.9338 -0.0579 -0.0113 179.997 -0.0421 -179.9874 179.9374 -0.008 178.8621 -1.0942 -0.6348 179.4089 -179.907 0.0401 0.0854 -179.9675 118.3959 -1.3323 -121.1849 -61.5252 178.7466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.25239999999985 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3.667538 4.862139 7.656575 7.940009 0.000000 4.395121 10.920104 1.266899 1.396163 6.410020 4.984649 5.274549 7.314079 6.746554 3.787413 4.482334 8.719147 7.766687 2.542363 3.075468 9.517051 9.097410 4.946589 0.000000 8.657367 1.463659 11.833684 10.378059 5.418685 6.651254 6.504722 4.291776 5.134019 7.992987 7.764753 2.887387 4.906362 9.064094 8.948456 2.454315 3.724769 9.005894 11.605706 0.000000 4.922435 12.227334 2.455725 2.446485 7.484502 6.168255 6.654413 8.545655 8.116718 4.843935 5.971615 9.936189 9.207513 3.830531 4.575215 10.833762 10.508151 5.383524 1.529619 12.817190 0.000000 3.285333 5.452015 7.303404 5.359776 1.106883 2.187023 3.180870 2.200758 3.184981 3.007838 4.440927 3.019671 4.454674 4.331762 4.899640 4.327850 4.905722 4.314235 6.711378 5.562445 7.667483 0.000000 3.297521 5.442631 7.309996 5.393098 1.107660 2.195139 3.187110 2.195664 3.183924 3.019352 4.451274 3.010477 4.451469 4.353744 4.917628 4.319311 4.899233 3.472533 6.737447 5.554471 7.711378 1.770399 0.000000 5.795830 6.850434 4.696931 4.658057 4.603756 3.457702 2.184868 4.281374 2.954710 3.940816 1.095558 5.421961 3.188847 3.446420 2.166447 5.531150 4.588961 6.387486 5.151077 7.962696 6.675510 5.312448 5.320682 0.000000 6.083274 2.791635 9.664360 7.994021 2.925135 4.306994 4.529856 2.176854 3.460759 5.563120 5.918486 1.094422 3.957581 6.759311 6.893773 2.198549 3.469763 6.501235 9.287443 2.585955 10.405355 3.051480 3.041087 6.406687 0.000000 7.108326 4.550394 7.349418 6.928324 4.608377 4.288718 2.958092 3.459211 2.191424 5.416085 3.193515 3.958609 1.095480 5.548842 4.594685 3.444747 2.169593 7.632129 7.669965 5.862531 9.164630 5.324456 5.322830 2.684677 5.053026 0.000000 5.024675 8.991242 2.186668 2.718115 5.427456 3.919253 3.441608 5.783421 4.798973 3.448413 2.186281 7.136313 5.494320 2.165013 1.091500 7.603874 6.893524 5.633859 2.760328 9.922940 4.281445 5.973799 5.993459 2.511614 7.944789 5.167828 0.000000 8.538621 2.544566 9.759632 9.040522 5.418064 5.781442 4.798785 3.907367 3.439911 7.127038 5.499883 3.446666 2.187703 7.623727 6.902836 2.163888 1.094152 8.989685 9.948713 4.005745 11.394630 5.982694 5.975955 5.174287 4.353222 2.521499 7.601268 0.000000 2.421896 10.016787 3.244671 1.030763 5.072657 3.909147 4.733428 6.276562 6.106318 2.512544 4.513366 7.626208 7.364510 2.054481 3.365164 8.655467 8.541390 3.234225 2.085011 10.474510 2.530042 5.205220 5.264905 5.481601 7.993371 7.565827 3.723244 9.521574 0.000000 2.450874 9.609789 6.656755 4.520591 4.799247 4.616136 5.891983 6.213682 6.734780 3.826001 6.426195 7.191187 8.096317 4.625180 5.890061 8.474422 8.869604 1.101326 5.617506 9.624020 5.791418 4.951823 4.181695 7.473999 7.118196 8.679917 6.623916 9.931448 3.806714 0.000000 2.492712 8.025878 6.474058 4.460630 3.476014 3.393259 4.540806 4.715122 5.215575 3.046835 5.236060 5.678783 6.513492 4.033544 5.026529 6.882786 7.240028 1.099885 5.675433 8.143242 6.293305 3.954165 2.736690 6.222454 5.711849 7.125830 5.891226 8.277603 4.090385 1.805138 0.000000 2.498757 9.396968 5.165569 3.298374 4.623069 3.946599 4.952176 5.861864 6.007780 3.011302 5.179332 7.029276 7.290940 3.388481 4.511452 8.144542 8.257065 1.100241 4.284818 9.679669 4.713141 5.073756 4.194944 6.159645 7.226801 7.686516 5.126035 9.265239 2.904210 1.807276 1.805273 0.000000 8.329788 2.133439 11.739841 10.195760 5.194708 6.494693 6.485058 4.224731 5.197258 7.787864 7.787467 2.876524 5.147079 8.920476 8.903935 2.782021 4.101008 8.471260 11.452619 1.107800 12.618658 5.423720 5.111784 8.070342 2.381307 6.144157 9.905575 4.510408 10.240379 9.036017 7.543251 9.160219 0.000000 8.320684 2.133219 11.730611 10.173076 5.186417 6.484660 6.473495 4.216094 5.187292 7.777555 7.773702 2.870120 5.137970 8.903880 8.887273 2.776512 4.094216 8.854126 11.432408 1.107736 12.587525 5.112330 5.408998 8.056610 2.377633 6.134672 9.887151 4.505119 10.205007 9.422581 8.072123 9.600107 1.809698 0.000000 9.756177 2.048279 12.859583 11.454232 6.516517 7.728995 7.517035 5.357218 6.109957 9.080362 8.734863 3.960493 5.723286 10.127473 9.958277 3.331041 4.428842 10.082384 12.666627 1.099920 13.896206 6.648761 6.641886 8.857164 3.679587 6.598385 10.908785 4.467085 11.567060 10.687775 9.200643 10.751650 1.804429 1.804574 0.000000 4.780721 12.403731 3.174081 2.760685 7.547355 6.321149 6.938586 8.693327 8.374160 4.961524 6.380443 10.060821 9.523724 4.131212 5.026073 11.025329 10.784644 4.892884 2.188648 12.920465 1.105962 7.769876 7.614352 7.148990 10.461791 9.551672 4.853832 11.704343 2.599164 5.174746 5.847591 4.144699 12.628735 12.721773 14.007722 0.000000 6.007501 13.063591 2.562204 3.365181 8.451160 7.078522 7.423275 9.433690 8.895138 5.805021 6.588038 10.835071 9.899806 4.666124 5.178830 11.661681 11.240129 6.413275 2.149563 13.721944 1.099335 8.667940 8.709835 7.163889 11.358505 9.754419 4.672181 12.076376 3.599345 6.824398 7.298061 5.672224 13.548577 13.517307 14.790072 1.793176 0.000000 4.798350 12.347589 3.188848 2.741876 7.518045 6.291070 6.893194 8.650486 8.323783 4.947839 6.329915 10.015245 9.465108 4.104596 4.981192 10.971205 10.724895 5.554715 2.188837 12.868835 1.105777 7.539996 7.796185 7.091233 10.421550 9.489061 4.804807 11.640205 2.556308 5.862348 6.521157 5.072761 12.708331 12.545821 13.952790 1.788562 1.794007 0.000000 0.6730784 0.1267074 0.1089197 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= 238 238 238 238 238 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11285 LenP2D= 35458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.09D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1259.67283253979 -1259.67412550937 -0.001292969580 -1259.92099937801 -0.246873868645 -1259.93826062081 -0.017261242801 -1260.06239155813 -0.124130937314 -1260.06468720139 -0.002295643266 -1260.06541663031 -0.000729428916 -1260.06560118435 -0.000184554040 -1260.06560915386 -0.000007969515 -1260.06572070052 -0.000111546653 -1260.06572043218 0.000000268341 -1260.06572098338 -0.000000551207 -1260.06572115266 -0.000000169272 -1260.06572117668 -0.000000024019 -1260.06572117864 -0.000000001961 -1260.06572117872 -0.000000000081 -1260.06572117876 -0.000000000041 -1260.06572117878 -0.000000000017 -1260.06572118 18 1.256226076048e+03 -6.361661560195e+03 2.141829547881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.31966030e-01 1.96895245e+00 -3.34313097e-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 38 16 8 8 7 6 6 6 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 1 1 1 1 1 0.008750728 0.017993746 0.034653032 -0.027740447 -0.021972382 -0.003577181 -0.009777126 -0.052352250 -0.007792765 0.004889526 0.000369242 -0.001452342 -0.001636627 -0.014004075 -0.001428200 -0.008274804 0.006187724 0.001562296 -0.008479874 0.004581192 0.000930537 0.006161516 0.001026034 -0.000093757 0.006889319 0.008650053 0.001318177 -0.007625177 0.000610641 -0.004221997 0.006236277 -0.001556471 -0.000200610 0.015845570 0.011647111 0.001888693 -0.009916258 -0.008066370 -0.001316652 0.022488456 -0.023831120 -0.002458086 -0.016635336 -0.021609050 -0.002996300 0.008665603 0.003462867 0.000544789 -0.007767146 -0.012923021 -0.001972658 0.000542691 0.003007001 -0.023131376 0.009592463 0.044461382 0.006551046 -0.018529375 0.008419810 0.001014925 0.005769904 0.002693977 0.000966911 0.001193603 0.009620619 0.003096264 0.000272523 0.010487307 -0.000641811 -0.001156216 -0.006412033 -0.000966779 -0.006386823 0.004425292 0.000579539 0.001767063 -0.006636279 -0.000923288 0.014250385 0.003683812 0.000824795 -0.006030788 -0.001456350 -0.000288449 0.001616114 0.007549306 0.003256833 0.001369981 0.005305988 0.002736345 -0.004265482 -0.000136168 -0.003976652 0.003147509 -0.002057585 -0.005002072 0.005573895 0.006967619 -0.002978501 0.005460647 0.005743889 0.004975137 -0.004911870 -0.004159363 -0.000679766 0.003581876 0.007100424 -0.003923438 0.001916914 -0.002734085 -0.000436914 0.003150785 0.005911566 0.005560276 0.052352250 0.010874092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1260.09058262079 -1260.09059555608 -0.000012935296 -1260.09059545084 0.000000105240 -1260.09058500100 0.000010449846 -1260.09058497647 0.000000024530 -1260.09058516991 -0.000000193439 -1260.09058539035 -0.000000220444 -1260.09058539826 -0.000000007907 -1260.09058539880 -0.000000000547 -1260.09058539884 -0.000000000042 -1260.09058539886 -0.000000000017 -1260.09058540 11 1.254742374732e+03 -6.299796565354e+03 2.111804610472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.098457 -18.793687 -18.737422 -14.038442 -10.007645 -9.965458 -9.959220 -9.953054 -9.940387 -9.931281 -9.920942 -9.916493 -9.914129 -9.911502 -9.908279 -9.907879 -9.907414 -9.907319 -9.904058 -9.903055 -9.900755 -7.699171 -5.722419 -5.717699 -5.708194 -0.968862 -0.949919 -0.864328 -0.810857 -0.772170 -0.735191 -0.727983 -0.694789 -0.681993 -0.674862 -0.658881 -0.632341 -0.624864 -0.598164 -0.572333 -0.558054 -0.535504 -0.512756 -0.504818 -0.484135 -0.466522 -0.450306 -0.437945 -0.421647 -0.415086 -0.409400 -0.407123 -0.404124 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74104 1.22734 0.97823 1.00705 1.07049 0.88519 1.81041 1.79189 1.79277 0.20926 0.21222 0.21215 0.84977 0.61159 0.62219 0.89564 0.42693 0.50338 1.13233 0.85936 0.94548 0.90197 1.03054 1.09199 1.30595 0.24819 0.27302 0.47569 1.13252 0.85920 0.97313 0.86262 1.32923 1.03272 1.01604 0.44584 0.22642 0.38188 1.15914 0.83110 0.82385 0.74646 0.96461 1.01253 1.14517 0.09723 0.18478 0.46552 1.17421 0.81411 0.72150 0.67861 0.85389 0.91288 0.93306 0.20013 0.16128 0.25157 1.17438 0.81365 0.75234 0.42310 0.91230 0.90299 0.76903 -0.11901 -0.17578 0.19023 1.17433 0.81371 0.75198 0.45479 0.91292 0.91237 0.79082 -0.06661 -0.18366 0.21083 1.17438 0.81370 0.75120 0.44928 0.91677 0.89933 0.76663 -0.10397 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-0.000018430 282.25239999999985 AuxInfo=1/0/N:21,20,18,17,13,11,15,12,5,19,8,16,9,7,6,14,10,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38SOO1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s1s6;s7;s8;s9;s4s10;s11s14;s2s12;s13s16;s1;s3s4;s2;s19;s5;s5;s11;s12;s13;s15;s17;s4;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000178948 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.25239999999985 0 1 AuxInfo=1/0/N:21,20,18,17,13,11,15,12,5,19,8,16,9,7,6,14,10,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38SOO1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s1s6;s7;s8;s9;s4s10;s11s14;s2s12;s13s16;s1;s3s4;s2;s19;s5;s5;s11;s12;s13;s15;s17;s4;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22059.inp" -scrdir="/scratch/" chk=000178948-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 000178948 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 32 16 16 14 12 12 12 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 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 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 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| 0.000072 0.000020 0.028409 0.006992 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.088403e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1673.1590338526 252 584 252 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 282.25239999999985 AuxInfo=1/0/N:21,20,18,17,13,11,15,12,5,19,8,16,9,7,6,14,10,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38SOO1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s1s6;s7;s8;s9;s4s10;s11s14;s2s12;s13s16;s1;s3s4;s2;s19;s5;s5;s11;s12;s13;s15;s17;s4;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.463014 0.000000 5.383483 11.009301 0.000000 3.047084 9.783837 2.352571 0.000000 3.332874 5.131017 6.897613 5.087201 0.000000 2.833456 6.111950 5.392846 3.727266 1.524351 0.000000 4.173663 5.675088 5.345801 4.256405 2.419361 1.429788 0.000000 4.799285 3.746582 7.578383 6.100791 1.525486 2.384185 2.354942 0.000000 5.163810 4.219887 6.789425 5.702626 2.417417 2.355762 1.472184 1.425200 0.000000 1.855023 7.507248 4.414344 2.442466 2.647012 1.402220 2.460235 3.767238 3.687167 0.000000 4.700323 6.805746 4.277578 3.774649 3.753510 2.457889 1.411221 3.742205 2.630859 2.845308 0.000000 5.969383 2.498930 8.976330 7.494224 2.642764 3.768536 3.694833 1.406401 2.469200 5.127533 5.033375 0.000000 6.570374 3.689148 7.622740 6.856274 3.756632 3.746789 2.631755 2.458750 1.415483 5.027303 3.346206 2.863174 0.000000 2.859679 8.407996 3.002375 1.418081 3.919963 2.452444 2.839208 4.772633 4.291088 1.435611 2.460195 6.177168 5.440636 0.000000 4.183164 8.088183 2.923854 2.495738 4.336447 2.828096 2.443899 4.748596 3.868927 2.469649 1.409857 6.123310 4.736174 1.424057 0.000000 7.212236 1.405318 9.607125 8.392647 3.892094 4.747951 4.270075 2.424974 2.818821 6.148956 5.421349 1.420602 2.454609 7.010048 6.687664 0.000000 7.466629 2.381040 9.007145 8.116637 4.324088 4.740046 3.860737 2.813900 2.435522 6.107622 4.730756 2.472361 1.407126 6.699881 6.103016 1.421425 0.000000 1.899271 8.856079 5.882774 3.770970 3.999576 3.636533 4.848370 5.359207 5.748269 2.861314 5.350447 6.436247 7.095982 3.667538 4.862140 7.656576 7.940009 0.000000 4.395121 10.920104 1.266899 1.396163 6.410021 4.984649 5.274549 7.314078 6.746555 3.787413 4.482334 8.719147 7.766688 2.542363 3.075468 9.517051 9.097410 4.946589 0.000000 8.657366 1.463659 11.833684 10.378058 5.418685 6.651254 6.504722 4.291777 5.134019 7.992987 7.764752 2.887387 4.906362 9.064094 8.948456 2.454315 3.724769 9.005894 11.605706 0.000000 4.922435 12.227334 2.455724 2.446485 7.484501 6.168254 6.654413 8.545654 8.116717 4.843934 5.971615 9.936188 9.207512 3.830531 4.575214 10.833762 10.508150 5.383524 1.529618 12.817189 0.000000 3.285333 5.452016 7.303404 5.359775 1.106883 2.187023 3.180870 2.200758 3.184981 3.007838 4.440926 3.019671 4.454674 4.331762 4.899640 4.327850 4.905721 4.314235 6.711378 5.562446 7.667483 0.000000 3.297521 5.442631 7.309996 5.393098 1.107660 2.195140 3.187111 2.195664 3.183924 3.019352 4.451274 3.010477 4.451469 4.353745 4.917628 4.319311 4.899233 3.472534 6.737448 5.554471 7.711378 1.770399 0.000000 5.795829 6.850435 4.696932 4.658057 4.603756 3.457702 2.184869 4.281373 2.954710 3.940817 1.095559 5.421960 3.188847 3.446420 2.166448 5.531150 4.588961 6.387487 5.151077 7.962696 6.675510 5.312448 5.320683 0.000000 6.083274 2.791635 9.664360 7.994021 2.925135 4.306994 4.529855 2.176854 3.460759 5.563120 5.918485 1.094422 3.957581 6.759311 6.893773 2.198549 3.469763 6.501234 9.287444 2.585956 10.405354 3.051480 3.041086 6.406686 0.000000 7.108326 4.550394 7.349419 6.928324 4.608377 4.288719 2.958092 3.459211 2.191425 5.416086 3.193515 3.958609 1.095480 5.548843 4.594686 3.444746 2.169593 7.632130 7.669965 5.862531 9.164630 5.324457 5.322831 2.684678 5.053027 0.000000 5.024674 8.991242 2.186668 2.718115 5.427456 3.919252 3.441608 5.783420 4.798972 3.448412 2.186281 7.136313 5.494320 2.165012 1.091500 7.603874 6.893523 5.633859 2.760328 9.922940 4.281445 5.973799 5.993459 2.511614 7.944788 5.167829 0.000000 8.538620 2.544567 9.759631 9.040521 5.418064 5.781442 4.798785 3.907367 3.439911 7.127038 5.499883 3.446666 2.187703 7.623727 6.902836 2.163888 1.094152 8.989685 9.948713 4.005745 11.394629 5.982694 5.975955 5.174287 4.353222 2.521498 7.601268 0.000000 2.421896 10.016788 3.244670 1.030762 5.072657 3.909147 4.733428 6.276562 6.106317 2.512544 4.513366 7.626208 7.364510 2.054480 3.365163 8.655467 8.541390 3.234225 2.085011 10.474510 2.530041 5.205220 5.264905 5.481601 7.993371 7.565827 3.723243 9.521573 0.000000 2.450874 9.609789 6.656754 4.520591 4.799246 4.616136 5.891983 6.213681 6.734779 3.826001 6.426195 7.191187 8.096317 4.625180 5.890061 8.474421 8.869604 1.101325 5.617506 9.624020 5.791418 4.951823 4.181695 7.473999 7.118195 8.679918 6.623915 9.931448 3.806714 0.000000 2.492713 8.025879 6.474059 4.460631 3.476015 3.393260 4.540807 4.715122 5.215575 3.046835 5.236060 5.678783 6.513493 4.033545 5.026529 6.882786 7.240029 1.099886 5.675434 8.143242 6.293305 3.954165 2.736691 6.222455 5.711849 7.125831 5.891226 8.277603 4.090385 1.805138 0.000000 2.498757 9.396968 5.165568 3.298373 4.623069 3.946599 4.952176 5.861864 6.007780 3.011302 5.179332 7.029276 7.290940 3.388481 4.511451 8.144542 8.257065 1.100241 4.284818 9.679669 4.713141 5.073757 4.194944 6.159645 7.226801 7.686517 5.126034 9.265239 2.904210 1.807276 1.805274 0.000000 8.329788 2.133439 11.739841 10.195759 5.194708 6.494693 6.485058 4.224731 5.197258 7.787864 7.787467 2.876524 5.147079 8.920476 8.903935 2.782021 4.101007 8.471260 11.452619 1.107801 12.618657 5.423720 5.111783 8.070342 2.381307 6.144157 9.905575 4.510407 10.240379 9.036016 7.543250 9.160219 0.000000 8.320684 2.133219 11.730610 10.173075 5.186417 6.484660 6.473494 4.216094 5.187292 7.777555 7.773701 2.870120 5.137969 8.903880 8.887273 2.776512 4.094216 8.854126 11.432408 1.107736 12.587524 5.112330 5.408998 8.056609 2.377633 6.134672 9.887150 4.505119 10.205007 9.422581 8.072124 9.600108 1.809699 0.000000 9.756177 2.048279 12.859583 11.454231 6.516517 7.728995 7.517035 5.357218 6.109957 9.080362 8.734863 3.960493 5.723286 10.127473 9.958277 3.331041 4.428842 10.082384 12.666627 1.099921 13.896205 6.648761 6.641886 8.857163 3.679588 6.598385 10.908785 4.467085 11.567060 10.687775 9.200643 10.751650 1.804430 1.804574 0.000000 4.780722 12.403732 3.174081 2.760686 7.547355 6.321149 6.938586 8.693327 8.374160 4.961524 6.380443 10.060821 9.523725 4.131212 5.026073 11.025329 10.784644 4.892885 2.188648 12.920465 1.105962 7.769876 7.614352 7.148990 10.461790 9.551672 4.853831 11.704343 2.599165 5.174746 5.847591 4.144698 12.628735 12.721773 14.007722 0.000000 6.007500 13.063591 2.562204 3.365181 8.451160 7.078521 7.423274 9.433689 8.895138 5.805021 6.588038 10.835071 9.899806 4.666124 5.178829 11.661681 11.240128 6.413274 2.149562 13.721944 1.099335 8.667939 8.709834 7.163889 11.358504 9.754419 4.672181 12.076376 3.599345 6.824398 7.298061 5.672223 13.548576 13.517306 14.790071 1.793176 0.000000 4.798349 12.347589 3.188848 2.741876 7.518044 6.291069 6.893194 8.650485 8.323782 4.947838 6.329915 10.015245 9.465108 4.104596 4.981192 10.971204 10.724895 5.554715 2.188837 12.868834 1.105777 7.539995 7.796184 7.091233 10.421549 9.489061 4.804807 11.640204 2.556308 5.862347 6.521157 5.072761 12.708331 12.545820 13.952790 1.788563 1.794007 0.000000 C17H17NO2S 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 0 282.25239999999985 AuxInfo=1/0/N:21,20,18,17,13,11,15,12,5,19,8,16,9,7,6,14,10,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:38SOO1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s1s6;s7;s8;s9;s4s10;s11s14;s2s12;s13s16;s1;s3s4;s2;s19;s5;s5;s11;s12;s13;s15;s17;s4;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6730785 0.1267074 0.1089197 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= 13530 NPrTT= 68387 LenC2= 11285 LenP2D= 35458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.09D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 239 239 239 239 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1259.71366689376 -1259.65434506865 0.059321825108 -1259.92907688288 -0.274731814226 -1259.99169597053 -0.062619087656 -1260.08658161628 -0.094885645745 -1260.08957560266 -0.002993986381 -1260.09036273059 -0.000787127933 -1260.09059855774 -0.000235827152 -1260.09061127435 -0.000012716608 -1260.09058810934 0.000023165006 -1260.09058758108 0.000000528267 -1260.09058842601 -0.000000844936 -1260.09058854134 -0.000000115331 -1260.09058858274 -0.000000041394 -1260.09058858682 -0.000000004081 -1260.09058858702 -0.000000000202 -1260.09058858703 -0.000000000009 -1260.09058858711 -0.000000000075 -1260.09058859 18 1.254742322589e+03 -6.299796509924e+03 2.111804564896e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227803. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 1.04D+03 2.67D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.25D+02 2.39D+00. 114 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.07D+00 6.84D-02. 114 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 5.79D-04 1.97D-03. 85 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 9.38D-08 2.55D-05. 16 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.05D-11 2.12D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.89D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 559 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.518 4.897 224.725 -0.241 -4.992 112.889 675.210 19.917 475.937 1.845 -28.928 190.526 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3303.800S 2017-09-12T18:34:17.000+02:00 -88.09846 -18.79369 -18.73742 -14.03844 -10.00765 -9.96546 -9.95922 -9.95305 -9.94039 -9.93128 -9.92094 -9.91649 -9.91413 -9.91150 -9.90828 -9.90788 -9.90741 -9.90732 -9.90406 -9.90306 -9.90076 -7.69917 -5.72242 -5.71770 -5.70819 -0.96886 -0.94992 -0.86433 -0.81086 -0.77217 -0.73519 -0.72798 -0.69479 -0.68199 -0.67486 -0.65888 -0.63234 -0.62486 -0.59816 -0.57233 -0.55805 -0.53550 -0.51276 -0.50482 -0.48414 -0.46652 -0.45031 -0.43795 -0.42165 -0.41509 -0.40940 -0.40712 -0.40412 -0.40100 -0.39399 -0.38927 -0.37931 -0.37435 -0.36900 -0.36130 -0.36084 -0.35136 -0.34666 -0.34447 -0.33453 -0.32557 -0.32412 -0.31331 -0.30528 -0.29028 -0.28387 -0.27996 -0.26146 -0.22917 -0.22226 -0.21585 -0.21310 -0.20274 -0.17327 -0.06416 -0.05129 -0.03443 -0.02409 0.00085 0.01173 0.02094 0.04165 0.05966 0.08074 0.08385 0.09115 0.09456 0.10260 0.10643 0.12137 0.12818 0.13129 0.13525 0.13633 0.14105 0.14901 0.16044 0.16432 0.16568 0.16839 0.17718 0.17843 0.18310 0.18662 0.19487 0.20480 0.20542 0.21142 0.22215 0.22772 0.22956 0.23736 0.24031 0.24894 0.25596 0.25848 0.26634 0.26977 0.27526 0.27783 0.28453 0.28714 0.28947 0.29939 0.30612 0.30934 0.31603 0.31954 0.33032 0.33678 0.34101 0.34804 0.36189 0.36626 0.37140 0.37622 0.38459 0.38897 0.40130 0.40371 0.40574 0.40761 0.41003 0.41847 0.42249 0.43501 0.44485 0.44940 0.45372 0.46135 0.46453 0.47910 0.48833 0.50422 0.50729 0.51668 0.52787 0.53242 0.54645 0.55024 0.57140 0.58042 0.59653 0.60585 0.61595 0.63124 0.64077 0.64670 0.66056 0.66345 0.67396 0.70914 0.71485 0.74340 0.76050 0.76865 0.77122 0.79066 0.79120 0.82494 0.83802 0.84581 0.85113 0.87153 0.88637 0.91121 0.92061 0.93508 0.94477 0.97035 0.97597 0.99065 0.99537 0.99761 1.03145 1.04327 1.04927 1.05271 1.06588 1.07260 1.07603 1.08700 1.08983 1.10734 1.11608 1.13876 1.17185 1.17635 1.20244 1.21233 1.22917 1.23618 1.25328 1.28095 1.31798 1.36532 1.41191 1.44896 1.47367 1.48118 1.68423 1.78977 5.13885 5.19613 5.20898 7.53080 22.27682 22.41436 22.45115 22.51012 22.53417 22.54893 22.58111 22.60219 22.61145 22.63219 22.65181 22.68299 22.73157 22.74389 22.77083 22.80734 22.84580 31.50200 41.54534 41.55874 191.79249 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 38 S O O N C C C 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 H H H H H 0.152472 -0.264538 -0.259588 -0.430383 -0.701231 0.356760 0.228524 0.319227 0.178798 -0.751796 -0.424361 -0.587774 -0.368634 0.586990 -0.369058 0.329126 -0.368172 -0.832009 0.203170 -0.535725 -0.798774 0.260861 0.241869 0.241858 0.255176 0.242522 0.310147 0.250524 0.314154 0.255558 0.268949 0.269766 0.220000 0.221070 0.246142 0.234989 0.265099 0.238293 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 S O O N C C C C C C C C C C C C C C C C C 0.152472 -0.264538 -0.259588 -0.116229 -0.198500 0.356760 0.228524 0.319227 0.178798 -0.751796 -0.182504 -0.332598 -0.126113 0.586990 -0.058912 0.329126 -0.117648 -0.037736 0.203170 0.151487 -0.060393 0.00000 4.63735363e-01 2.09617074e+00 2.32534253e-01 3.96517679e+02 4.89664630e+00 2.24725282e+02 -2.40864245e-01 -4.99200583e+00 1.12888705e+02 -82.6802 -6.4271 -2.5233 -0.0020 -0.0008 0.0010 4.6611 31.9488 33.2712 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -82.6785 31.9234 33.2402 65.6671 73.4396 78.8888 88.4637 114.8311 123.8061 142.8698 149.3361 173.2739 203.3075 207.2105 232.7380 240.3978 256.9103 266.3155 308.6285 330.0937 396.2728 406.6134 432.6585 434.8243 452.9116 509.3517 511.0883 542.1246 547.4518 581.1969 590.4914 606.4976 625.8591 635.0631 671.9110 723.8282 734.7931 764.3854 765.4108 783.6284 798.2152 829.8375 847.6075 862.2769 888.0820 901.1857 942.7731 958.5010 962.8568 965.1671 984.6060 990.1223 990.2791 1010.0370 1018.5572 1030.2928 1100.1493 1113.0242 1125.6743 1135.7881 1147.3106 1157.0435 1177.8338 1203.3647 1228.2964 1232.5370 1279.6280 1288.1162 1299.7875 1338.4486 1362.4723 1371.8001 1376.2497 1407.3840 1423.9248 1433.1220 1443.1893 1444.4527 1451.1027 1454.3328 1459.1414 1466.5937 1467.0753 1472.2508 1479.7403 1520.7132 1577.9073 1591.2739 1613.2676 1622.2711 1626.7670 2956.8881 2987.5040 2988.0887 3012.4115 3031.5604 3043.6566 3072.6775 3123.5411 3134.7781 3135.6508 3137.2611 3138.6633 3138.6874 3148.9824 3169.4739 3188.5556 3387.9933 1.0341 4.4546 3.5910 3.6456 3.6068 5.1919 5.1994 3.8247 1.1034 3.7532 4.3182 3.8369 4.3129 2.0590 5.7851 1.8178 3.9772 2.8877 4.8047 4.2790 4.8368 5.6759 2.9879 5.5569 4.2911 4.1305 4.5437 4.6501 3.4231 3.1422 5.3829 6.0898 3.5955 5.7238 6.0389 3.4192 5.6734 2.5975 5.3539 1.4197 5.9141 1.4486 1.4835 1.4929 4.1629 4.2255 2.2436 1.4094 2.6018 1.2269 1.2946 3.9016 1.4283 3.0714 3.1409 1.6579 2.0795 1.2600 1.1490 1.7350 1.4241 1.4583 1.9602 1.7142 2.9004 2.3655 1.9192 2.3580 2.4620 1.1452 5.7043 4.9203 1.2627 2.2917 1.3151 1.4897 1.0599 3.2476 1.4007 1.9896 1.0637 1.0515 1.0469 1.3438 1.9012 2.3326 6.4270 8.0949 8.0524 6.8203 5.2613 1.0331 1.0616 1.0383 1.0278 1.0982 1.1038 1.0982 1.0992 1.0897 1.0982 1.1054 1.0919 1.1037 1.0910 1.0955 1.0944 1.0766 0.0042 0.0027 0.0023 0.0093 0.0115 0.0190 0.0240 0.0297 0.0100 0.0451 0.0567 0.0679 0.1050 0.0521 0.1846 0.0619 0.1547 0.1207 0.2696 0.2747 0.4475 0.5529 0.3295 0.6190 0.5186 0.6314 0.6993 0.8052 0.6044 0.6254 1.1058 1.3198 0.8298 1.3601 1.6063 1.0555 1.8048 0.8942 1.8480 0.5137 2.2201 0.5878 0.6279 0.6540 1.9344 2.0219 1.1749 0.7629 1.4212 0.6734 0.7395 2.2536 0.8253 1.8461 1.9199 1.0369 1.4829 0.9197 0.8578 1.3187 1.1044 1.1503 1.6022 1.4625 2.5782 2.1172 1.8516 2.3052 2.4507 1.2087 6.2389 5.4554 1.4091 2.6744 1.5710 1.8027 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