Gaussian 09 GINC-KIMIK2068 CBGUSER 000270634 EM64L-G09RevD.01 16-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 307.23550319999975 0 1 AuxInfo=1/0/N:13,14,8,18,19,16,17,21,22,9,10,20,12,15,11,2,7,6,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:37SFO1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s8;s8;s3s6s9;s6;s10;s10;s1;s12;s12;s13;s14;s7s18s19;s15s16;s15s17;s8;s8;s9;s9;s13;s14;s6;s16;s17;s18;s19;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12456.inp" -scrdir="/scratch/" chk=000270634.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 000270634 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 19 16 16 16 14 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 2 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 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 1 1 1 1 3 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 22 2 4 5 15 11 11 12 29 20 36 37 9 10 23 24 11 25 26 13 14 16 17 18 27 19 28 21 22 21 30 22 31 20 32 20 33 34 35 1.5859 1.434 1.4328 1.7062 1.2095 1.4314 1.4186 1.0247 1.4157 1.0098 1.0098 1.5375 1.5022 1.1111 1.1111 1.5116 1.1113 1.1113 1.4036 1.4036 1.4178 1.4098 1.3925 1.0901 1.3925 1.0901 1.4028 1.4034 1.3891 1.0874 1.3898 1.0973 1.4119 1.0865 1.4119 1.0865 1.098 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 11 11 12 20 20 36 9 9 9 10 10 23 8 8 8 11 11 25 8 8 13 3 3 6 6 6 16 10 10 18 10 10 19 1 1 21 12 12 21 12 12 22 13 13 20 14 14 20 7 7 18 15 15 16 15 15 17 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 4 5 15 5 15 15 12 29 29 36 37 37 10 23 24 23 24 24 11 25 26 25 26 26 13 14 14 6 9 9 16 17 17 18 27 27 19 28 28 21 22 22 21 30 30 22 31 31 20 32 32 20 33 33 18 19 19 16 34 34 17 35 35 103.0169 103.152 102.2856 122.7804 111.1434 111.5622 126.3708 118.0026 115.6266 116.3497 116.3499 112.0314 110.4507 109.8757 109.8747 111.0421 111.0446 104.3964 110.7717 109.3821 109.38 110.7651 110.7805 105.6239 120.3714 120.3726 119.2553 121.4282 125.645 112.9267 117.2745 122.7134 120.012 120.827 119.8215 119.3511 120.8271 119.8217 119.3507 120.0815 120.3511 119.5657 119.4767 120.836 119.6873 119.5181 120.362 120.1199 119.6077 120.0434 120.3456 119.6075 120.0435 120.3457 120.0004 120.0007 119.8731 120.6619 119.8373 119.4996 120.7643 119.8878 119.3467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 5 12 12 29 29 11 11 29 29 36 36 37 37 10 10 10 23 23 23 24 24 24 9 9 23 23 24 24 8 8 25 25 26 26 8 8 14 14 8 8 13 13 6 6 17 17 6 6 16 16 10 10 27 27 10 10 28 28 1 1 22 22 1 1 21 21 12 12 30 30 12 12 31 31 13 13 32 32 14 14 33 33 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 15 15 11 11 11 11 12 12 12 12 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 21 22 21 22 21 22 3 9 3 9 16 17 16 17 18 19 18 19 11 25 26 11 25 26 11 25 26 13 14 13 14 13 14 3 6 3 6 3 6 18 27 18 27 19 28 19 28 21 30 21 30 22 31 22 31 20 32 20 32 20 33 20 33 16 34 16 34 17 35 17 35 15 34 15 34 15 35 15 35 7 19 7 19 7 18 7 18 -90.5878 89.8956 18.7645 -160.7521 159.7517 -19.7649 -0.0291 179.9839 179.9566 -0.0303 179.9231 -0.1789 -0.063 179.835 -24.3192 159.7648 -159.7562 24.3279 -179.9756 -57.6044 57.6351 57.1848 179.556 -65.2044 -57.1336 65.2377 -179.5228 -89.8163 89.8648 32.3402 -147.9787 148.0269 -32.292 0.1146 -179.8991 -121.4468 58.5395 121.6838 -58.3299 179.7022 -0.5459 0.0175 179.7695 -179.7028 0.5452 -0.0182 -179.7702 -179.8709 0.202 0.2282 -179.6989 179.8919 -0.1666 -0.2128 179.7287 -0.2868 -179.6273 179.9601 0.6196 0.2881 179.6281 -179.9588 -0.6187 -179.8664 -0.2712 -0.3461 179.2492 179.8813 0.281 0.3622 -179.238 0.0527 -179.5439 179.9807 0.384 -0.0833 179.5191 179.975 -0.4226 -175.3658 0.5554 3.9727 179.8939 175.3651 -0.556 -3.9729 -179.8941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70631 LenC2= 10260 LenP2D= 32256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.17D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00088 0.00285 0.00595 0.00859 0.01364 0.01403 0.01433 0.01484 0.01506 0.01868 0.01879 0.01938 0.01964 0.02031 0.02040 0.02049 0.02069 0.02091 0.02097 0.02111 0.02117 0.02126 0.02147 0.02149 0.02183 0.02341 0.03532 0.04183 0.04298 0.05371 0.05501 0.08765 0.09121 0.09925 0.12673 0.12741 0.13985 0.15518 0.15828 0.15966 0.15986 0.15997 0.15998 0.16000 0.16002 0.16010 0.16038 0.16090 0.17380 0.20879 0.21682 0.21957 0.22000 0.22584 0.23031 0.23057 0.23389 0.23632 0.24332 0.24807 0.24892 0.24998 0.25005 0.25036 0.25418 0.26533 0.28009 0.28651 0.30616 0.32348 0.32498 0.32527 0.32594 0.33438 0.33875 0.33906 0.34460 0.34801 0.34873 0.35142 0.35215 0.35278 0.37360 0.40050 0.40775 0.40842 0.41345 0.41595 0.43631 0.43838 0.44224 0.44313 0.44596 0.45052 0.45560 0.45884 0.46012 0.47450 0.48494 0.49035 0.53154 0.62392 0.93941 1.03739 RFO step: Lambda=-8.82186309D-09. 1 2 0.00086288 0.00000032 0.00000016 0.00000005 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 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 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 3.52036 3.03941 3.03711 3.50900 2.38850 2.66157 2.67194 1.93317 2.63946 1.91898 1.91892 2.94718 2.87262 2.08825 2.09103 2.88711 2.09209 2.09262 2.68202 2.68012 2.69449 2.69390 2.66065 2.07466 2.66285 2.07494 2.65779 2.65527 2.65332 2.07194 2.65953 2.06159 2.69459 2.07344 2.69308 2.07343 2.06737 2.06812 1.84194 1.84327 1.71510 2.13833 1.93163 1.93829 2.24604 2.01654 2.02056 2.10937 2.10984 2.06365 1.95219 1.87489 1.89987 1.94059 1.92700 1.86635 1.95232 1.91828 1.88841 1.95697 1.87932 1.86473 2.11215 2.12025 2.05039 2.14539 2.13838 1.99940 2.04787 2.14164 2.09367 2.12390 2.08245 2.07676 2.12437 2.08347 2.07529 2.05822 2.06893 2.15603 2.10696 2.09567 2.08055 2.08835 2.08259 2.11225 2.10201 2.09404 2.08710 2.10137 2.09412 2.08767 2.10870 2.11014 2.06433 2.05237 2.11205 2.11867 2.06892 2.10839 2.10581 -1.57463 1.56570 0.34746 -2.79539 2.78302 -0.35984 -0.02087 3.11651 3.13111 -0.01469 -3.12112 0.01620 0.01006 -3.13581 -0.01226 3.12446 -3.12582 0.01090 3.04463 -1.05280 0.97740 0.91053 3.09629 -1.15669 -1.10448 1.08127 3.11148 -1.46797 1.64247 0.62809 -2.54465 2.69674 -0.47601 -0.83287 2.31291 -2.99709 0.14869 1.23975 -1.89765 3.11004 -0.04470 -0.00160 3.12684 -3.10984 0.04401 0.00165 -3.12768 -3.13780 0.00057 0.00795 -3.13687 3.13870 0.00123 -0.00728 3.13844 -0.00057 3.13223 -3.12906 0.00374 0.00047 -3.13230 3.12985 -0.00292 -3.13293 -0.00494 0.00999 3.13798 3.13343 0.00435 -0.00951 -3.13858 -0.00899 -3.13692 3.13580 0.00787 0.00785 3.13695 -3.13793 -0.00884 3.13953 0.00269 0.00669 -3.13015 -3.13947 -0.00263 -0.00667 3.13017 0.00000 -0.00003 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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-0.00028 -0.00028 -0.00028 -0.00026 -0.00025 -0.00013 -0.00016 0.00002 -0.00001 0.00084 0.00100 0.00070 0.00086 0.00005 0.00014 0.00007 0.00016 0.00038 0.00038 0.00033 0.00033 0.00033 0.00027 0.00031 0.00031 0.00026 0.00021 0.00015 0.00026 0.00020 0.00032 0.00026 0.00005 0.00007 0.00010 0.00013 0.00010 0.00013 -0.00004 -0.00002 0.00002 0.00004 0.00005 0.00003 -0.00001 -0.00003 0.00021 0.00026 0.00006 0.00010 -0.00019 -0.00026 -0.00003 -0.00010 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00014 -0.00006 -0.00014 -0.00006 0.00017 0.00002 0.00017 0.00002 0.00003 -0.00006 -0.00002 -0.00010 -0.00008 0.00007 -0.00001 0.00014 0.00009 0.00000 0.00006 -0.00003 -0.00007 0.00001 -0.00005 0.00004 3.52029 3.03935 3.03704 3.50904 2.38854 2.66156 2.67194 1.93317 2.63942 1.91898 1.91891 2.94719 2.87258 2.08824 2.09103 2.88709 2.09211 2.09263 2.68205 2.68011 2.69449 2.69389 2.66063 2.07467 2.66285 2.07494 2.65779 2.65526 2.65332 2.07194 2.65954 2.06160 2.69462 2.07345 2.69308 2.07343 2.06737 2.06812 1.84198 1.84327 1.71502 2.13831 1.93165 1.93832 2.24605 2.01654 2.02055 2.10937 2.10984 2.06364 1.95209 1.87494 1.89982 1.94065 1.92702 1.86636 1.95241 1.91819 1.88841 1.95698 1.87932 1.86472 2.11216 2.12024 2.05038 2.14539 2.13842 1.99937 2.04787 2.14163 2.09368 2.12390 2.08243 2.07678 2.12437 2.08346 2.07529 2.05822 2.06893 2.15603 2.10696 2.09567 2.08056 2.08834 2.08259 2.11225 2.10202 2.09405 2.08708 2.10137 2.09413 2.08766 2.10870 2.11016 2.06432 2.05238 2.11204 2.11868 2.06892 2.10839 2.10581 -1.57492 1.56541 0.34718 -2.79567 2.78276 -0.36009 -0.02100 3.11635 3.13113 -0.01471 -3.12028 0.01720 0.01076 -3.13495 -0.01220 3.12460 -3.12575 0.01106 3.04501 -1.05242 0.97773 0.91086 3.09662 -1.15642 -1.10417 1.08159 3.11174 -1.46776 1.64262 0.62835 -2.54446 2.69706 -0.47575 -0.83283 2.31299 -2.99700 0.14882 1.23985 -1.89752 3.11000 -0.04472 -0.00158 3.12688 -3.10979 0.04404 0.00165 -3.12770 -3.13758 0.00083 0.00801 -3.13677 3.13850 0.00097 -0.00731 3.13834 -0.00059 3.13224 -3.12909 0.00374 0.00046 -3.13234 3.12986 -0.00293 -3.13307 -0.00500 0.00985 3.13792 3.13359 0.00437 -0.00933 -3.13856 -0.00896 -3.13698 3.13578 0.00777 0.00777 3.13702 -3.13795 -0.00870 3.13962 0.00269 0.00675 -3.13018 -3.13955 -0.00262 -0.00672 3.13021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.003173 0.000863 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.944051e-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 1 1 1 1 3 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 22 2 4 5 15 11 11 12 29 20 36 37 9 10 23 24 11 25 26 13 14 16 17 18 27 19 28 21 22 21 30 22 31 20 32 20 33 34 35 1.8629 1.6084 1.6072 1.8569 1.2639 1.4084 1.4139 1.023 1.3967 1.0155 1.0154 1.5596 1.5201 1.1051 1.1065 1.5278 1.1071 1.1074 1.4193 1.4183 1.4259 1.4256 1.408 1.0979 1.4091 1.098 1.4064 1.4051 1.4041 1.0964 1.4074 1.0909 1.4259 1.0972 1.4251 1.0972 1.094 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 11 11 12 20 20 36 9 9 9 10 10 23 8 8 8 11 11 25 8 8 13 3 3 6 6 6 16 10 10 18 10 10 19 1 1 21 12 12 21 12 12 22 13 13 20 14 14 20 7 7 18 15 15 16 15 15 17 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 4 5 15 5 15 15 12 29 29 36 37 37 10 23 24 23 24 24 11 25 26 25 26 26 13 14 14 6 9 9 16 17 17 18 27 27 19 28 28 21 22 22 21 30 30 22 31 31 20 32 32 20 33 33 18 19 19 16 34 34 17 35 35 105.5355 105.6117 98.2682 122.5173 110.6743 111.0561 128.6884 115.5394 115.7698 120.8582 120.8848 118.2382 111.852 107.4232 108.8544 111.1875 110.409 106.9341 111.86 109.9095 108.1977 112.1261 107.677 106.841 121.017 121.4813 117.4787 122.922 122.5202 114.5574 117.3343 122.7067 119.9586 121.6907 119.3155 118.9896 121.7172 119.374 118.9051 117.9273 118.5411 123.5316 120.72 120.0729 119.2069 119.6535 119.3234 121.0227 120.4364 119.9796 119.5821 120.3994 119.9843 119.6144 120.8198 120.9024 118.2773 117.5924 121.0118 121.391 118.5403 120.8016 120.6542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 5 5 12 12 29 29 11 11 29 29 36 36 37 37 10 10 10 23 23 23 24 24 24 9 9 23 23 24 24 8 8 25 25 26 26 8 8 14 14 8 8 13 13 6 6 17 17 6 6 16 16 10 10 27 27 10 10 28 28 1 1 22 22 1 1 21 21 12 12 30 30 12 12 31 31 13 13 32 32 14 14 33 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 15 15 15 15 15 15 11 11 11 11 12 12 12 12 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 21 22 21 22 21 22 3 9 3 9 16 17 16 17 18 19 18 19 11 25 26 11 25 26 11 25 26 13 14 13 14 13 14 3 6 3 6 3 6 18 27 18 27 19 28 19 28 21 30 21 30 22 31 22 31 20 32 20 32 20 33 20 33 16 34 16 34 17 35 17 35 15 34 15 34 15 35 15 35 7 19 7 19 7 18 7 -90.2197 89.708 19.9081 -160.1643 159.4552 -20.6171 -1.1959 178.5627 179.3995 -0.8419 -178.8269 0.9281 0.5766 -179.6684 -0.7023 179.0184 -179.0962 0.6244 174.4443 -60.3211 56.0011 52.1698 177.4044 -66.2734 -63.2822 61.9524 178.2747 -84.1083 94.1067 35.9871 -145.7979 154.5117 -27.2733 -47.7201 132.5202 -171.7209 8.5195 71.0322 -108.7275 178.1925 -2.5609 -0.0918 179.1549 -178.181 2.5216 0.0948 -179.2026 -179.7825 0.0328 0.4554 -179.7293 179.8341 0.0703 -0.4171 179.8191 -0.0328 179.4635 -179.2818 0.2145 0.0268 -179.4677 179.3274 -0.1671 -179.5038 -0.2833 0.5725 179.793 179.5321 0.2492 -0.5446 -179.8275 -0.5151 -179.7324 179.6681 0.4507 0.45 179.7339 -179.7903 -0.5064 179.8818 0.154 0.3835 -179.3444 -179.8786 -0.151 -0.3823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 307.23550319999975 AuxInfo=1/0/N:13,14,8,18,19,16,17,21,22,9,10,20,12,15,11,2,7,6,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:37SFO1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s8;s8;s3s6s9;s6;s10;s10;s1;s12;s12;s13;s14;s7s18s19;s15s16;s15s17;s8;s8;s9;s9;s13;s14;s6;s16;s17;s18;s19;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.585876 0.000000 6.787046 7.271824 0.000000 1.433995 2.365542 7.764284 0.000000 1.432765 2.366817 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9.245980 7.282457 7.471787 3.911872 2.164944 3.446541 8.614050 8.774854 3.732381 2.490804 3.199073 4.187561 4.338632 0.000000 6.528580 7.043185 3.220194 7.044418 7.450744 1.022989 8.521388 3.811510 2.527929 4.841451 2.067025 2.074462 5.801054 5.283721 4.703671 2.537054 3.377733 6.924081 6.493843 7.246295 3.938397 4.523387 4.411455 3.810875 2.153288 3.165945 5.900916 4.957068 0.000000 4.968120 5.534838 4.898257 5.111262 6.208506 2.642450 10.662338 6.052459 4.821792 7.112460 4.047705 2.191351 8.101621 7.418340 3.400917 1.096423 3.462699 9.194247 8.593671 9.435146 2.162403 3.930346 6.588822 5.883225 4.399896 5.382599 8.185461 6.931429 2.303943 0.000000 4.993593 5.552184 2.158703 6.225602 5.158314 2.734258 10.668513 4.999220 4.282742 6.472057 2.765786 2.178450 7.149557 7.428639 3.417636 3.452493 1.090948 8.536127 8.774401 9.288861 3.945938 2.180233 4.729282 5.008570 4.894854 4.700839 6.745441 7.266167 3.741088 4.357791 0.000000 13.753200 14.265509 7.019502 14.534395 14.190539 7.836141 2.694386 4.733222 5.382967 3.457878 6.727256 9.189571 2.174881 3.911127 11.920131 10.189448 9.729875 1.097217 3.444493 2.186746 11.534770 11.129878 4.833087 5.566938 5.674685 4.869542 2.488330 5.009015 7.747881 10.016190 9.162108 0.000000 13.393514 13.494474 7.665749 13.986277 14.243260 7.517573 2.695775 4.739128 5.491102 3.458088 6.905067 8.873960 3.911747 2.175974 11.573086 9.490065 9.789796 3.444832 1.097210 2.186370 10.860608 11.124747 5.547455 4.792257 5.091909 5.731779 5.009492 2.488225 7.052987 9.016421 9.553689 4.356463 0.000000 2.925491 3.622458 6.421347 2.681097 4.417329 4.607984 13.129242 8.199152 7.036929 9.412014 5.943253 3.459273 10.383429 9.797113 2.181833 2.183686 3.948962 11.555800 11.028161 11.872086 1.094004 3.462573 8.552524 7.958547 6.793803 7.566611 10.347415 9.269375 4.643033 2.509053 5.039814 12.346683 11.454826 0.000000 2.935259 3.621593 4.686199 4.426717 2.713113 4.664248 13.147914 7.466276 6.688043 8.949776 5.162850 3.447626 9.671460 9.816794 2.178740 3.928121 2.179212 11.052505 11.182164 11.769379 3.461676 1.094404 7.228826 7.345801 7.132714 7.107028 9.262551 9.533375 5.503114 5.024535 2.527622 11.677880 11.894833 4.355625 0.000000 15.509125 15.915295 9.034031 16.171009 16.114957 9.463705 1.015482 6.371885 7.057098 4.871721 8.536133 10.871064 4.070600 4.561474 13.653164 11.696402 11.601845 2.671582 3.377375 2.106441 13.089452 13.005582 6.744720 6.961093 7.022967 6.715902 4.774960 5.511026 9.164907 11.337844 11.153397 2.478771 3.708059 13.791812 13.654512 0.000000 15.383849 15.645250 9.243086 15.977500 16.134808 9.360811 1.015448 6.374935 7.091404 4.872954 8.593916 10.766757 4.561626 4.073097 13.534340 11.459583 11.623239 3.377537 2.673107 2.106682 12.857673 13.005084 6.962575 6.727920 6.842802 6.983765 5.511279 4.777108 8.938522 10.997852 11.285395 3.706756 2.481664 13.481356 13.730564 1.743018 0.000000 1.1528501 0.0586115 0.0574438 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= 231 233 233 233 233 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70631 LenC2= 10178 LenP2D= 31859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.15D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 229 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1411.40085825001 -1411.32568256385 0.075175686158 -1411.89517338484 -0.569490820988 -1411.93031630709 -0.035142922249 -1412.09504959806 -0.164733290969 -1412.10639192168 -0.011342323625 -1412.11026916557 -0.003877243891 -1412.11056124914 -0.000292083573 -1412.11059711856 -0.000035869411 -1412.11060131393 -0.000004195374 -1412.11061993864 -0.000018624706 -1412.11062239102 -0.000002452385 -1412.11062108405 0.000001306969 -1412.11062278088 -0.000001696826 -1412.11062282060 -0.000000039718 -1412.11062282279 -0.000000002192 -1412.11062282281 -0.000000000024 -1412.11062282291 -0.000000000100 -1412.11062282289 0.000000000025 -1412.11062282 19 1.408573531188e+03 -6.831413980633e+03 2.252583072581e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 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. 4.33984208e+00 -1.22155037e+00 -7.61350279e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 9 8 8 8 7 7 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 0.094814162 -0.008860925 0.003582451 -0.025019851 0.004291309 -0.139424662 -0.011268307 0.072282701 0.000542221 -0.081979681 -0.166260938 0.065387430 -0.055554182 0.175756617 0.071301881 -0.002933211 0.004708902 0.000160562 -0.005460305 0.009344550 0.000134540 -0.003074054 0.010522318 0.000094475 0.006523169 -0.001856030 -0.000050076 -0.007515904 0.008057230 0.000119344 -0.000556539 -0.077568167 -0.000512536 0.017804811 -0.008632242 -0.000852863 -0.002475491 0.000956929 0.003954548 -0.002508871 0.001010067 -0.003900458 0.063895862 -0.003442733 0.000259205 0.001625273 0.004463835 0.000616942 0.006310134 0.013923601 0.000770687 0.003620777 -0.002208114 0.000664602 0.003637543 -0.002217882 -0.000759342 0.014597990 -0.011285660 -0.000205928 -0.011692239 -0.015780979 -0.001141645 -0.011484116 0.011895789 -0.000857014 -0.000549315 -0.004121266 -0.001272896 -0.000537308 -0.004141785 0.001224348 -0.001797028 0.001280789 0.000926383 -0.001821053 0.001283029 -0.000891997 -0.002400730 0.001777426 0.003886378 -0.002451766 0.001850649 -0.003821082 0.001999829 0.002355150 0.000005032 0.002770146 -0.004682564 -0.000039421 -0.002872675 -0.005738385 -0.000046585 0.004183669 -0.001783498 0.005280664 0.004114130 -0.001688076 -0.005371012 0.000005044 0.001712729 0.000185577 0.000186203 -0.001773542 0.000150029 0.003996022 -0.002809781 0.011187324 0.003867860 -0.002621053 -0.011287108 0.175756617 0.033568097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1412.21348541838 -1412.21373254957 -0.000247131192 -1412.21372562872 0.000006920858 -1412.21373407865 -0.000008449932 -1412.21377469787 -0.000040619221 -1412.21377402710 0.000000670770 -1412.21377127103 0.000002756065 -1412.21377654478 -0.000005273745 -1412.21377750973 -0.000000964950 -1412.21377751828 -0.000000008554 -1412.21377751875 -0.000000000464 -1412.21377751896 -0.000000000211 -1412.21377751895 0.000000000005 -1412.21377752 13 1.406292464816e+03 -6.730124054657e+03 2.203862886665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.334845 -24.250017 -18.804853 -18.804616 -18.767783 -14.077543 -14.013813 -10.035128 -10.000310 -9.984308 -9.960956 -9.957066 -9.956296 -9.954683 -9.941640 -9.930258 -9.912878 -9.908506 -9.908026 -9.907027 -9.904911 -9.904821 -7.925523 -5.945409 -5.943850 -5.942688 -1.052373 -0.990154 -0.982457 -0.923130 -0.898853 -0.845790 -0.826264 -0.772495 -0.748716 -0.727313 -0.724130 -0.678207 -0.677668 -0.654908 -0.614771 -0.604947 -0.577147 -0.561665 -0.551885 -0.532919 -0.525684 -0.497770 -0.480665 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0.000003101 0.000003330 -0.000010042 -0.000014477 0.000005040 0.000005488 -0.000006030 0.000003756 0.000000729 0.000022437 -0.000006038 -0.000008397 0.000005660 -0.000004315 0.000003272 -0.000002187 -0.000002098 0.000003328 0.000001194 0.000000586 -0.000000015 -0.000002649 0.000001471 0.000002816 0.000002887 -0.000001123 -0.000006671 -0.000000324 -0.000003604 0.000001677 -0.000001536 -0.000003516 0.000004529 -0.000000358 0.000004581 -0.000000939 0.000000250 0.000003554 -0.000008936 0.000000692 -0.000000182 -0.000003238 -0.000000197 -0.000002431 0.000005556 0.000002096 -0.000004284 0.000003213 0.000001385 0.000003669 -0.000002749 -0.000000613 0.000002300 -0.000006006 -0.000000705 -0.000001509 0.000001997 -0.000001894 -0.000002896 -0.000000514 -0.000000515 0.000003051 -0.000000947 307.23550319999975 AuxInfo=1/0/N:13,14,8,18,19,16,17,21,22,9,10,20,12,15,11,2,7,6,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:37SFO1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s8;s8;s3s6s9;s6;s10;s10;s1;s12;s12;s13;s14;s7s18s19;s15s16;s15s17;s8;s8;s9;s9;s13;s14;s6;s16;s17;s18;s19;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000270634 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H15FN2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.23550319999975 0 1 AuxInfo=1/0/N:13,14,8,18,19,16,17,21,22,9,10,20,12,15,11,2,7,6,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:37SFO1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s8;s8;s3s6s9;s6;s10;s10;s1;s12;s12;s13;s14;s7s18s19;s15s16;s15s17;s8;s8;s9;s9;s13;s14;s6;s16;s17;s18;s19;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6902.inp" -scrdir="/scratch/" chk=000270634-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270634 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 19 16 16 16 14 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 2 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 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| 0.000071 0.000022 0.080409 0.028213 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.147463e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1707.7549246832 258 600 258 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.23550319999975 AuxInfo=1/0/N:13,14,8,18,19,16,17,21,22,9,10,20,12,15,11,2,7,6,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:37SFO1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s8;s8;s3s6s9;s6;s10;s10;s1;s12;s12;s13;s14;s7s18s19;s15s16;s15s17;s8;s8;s9;s9;s13;s14;s6;s16;s17;s18;s19;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.862895 0.000000 7.007340 7.499795 0.000000 1.608388 2.768086 8.087515 0.000000 1.607171 2.768546 7.292590 2.819400 0.000000 6.053320 6.589310 2.348683 6.772064 6.813384 0.000000 14.916561 15.247943 8.581457 15.559758 15.590021 8.867797 0.000000 9.456771 9.710749 2.988000 10.354997 10.009646 3.674142 5.792427 0.000000 8.465733 8.940719 2.451111 9.232776 9.081377 2.471128 6.509646 1.559581 0.000000 10.865952 11.144363 4.412329 11.679840 11.462276 4.922934 4.272710 1.520124 2.551060 0.000000 7.057583 7.560419 1.263941 7.939886 7.595757 1.408443 8.006577 2.557500 1.527794 3.904165 0.000000 4.640877 5.247152 2.979607 5.419604 5.429738 1.413928 10.278642 4.950112 3.844994 6.281396 2.544118 0.000000 11.733034 12.153116 5.003356 12.564464 12.210181 5.817777 3.738225 2.559009 3.351607 1.419264 4.675535 7.164211 0.000000 11.498301 11.651766 5.505297 12.212503 12.243581 5.578015 3.739063 2.563975 3.446990 1.418257 4.816842 6.938365 2.425558 0.000000 1.856883 2.813060 5.275522 2.853735 2.859274 4.196679 13.060494 7.633484 6.613422 9.024120 5.224648 2.784003 9.896682 9.663876 0.000000 4.109418 4.744998 4.383676 4.519009 5.239569 2.425646 11.055591 6.037648 4.857944 7.257451 3.780795 1.425863 8.207697 7.726057 2.403922 0.000000 4.124596 4.754510 2.883770 5.249099 4.545775 2.491912 11.065386 5.471875 4.570661 6.916675 3.066296 1.425550 7.697129 7.738525 2.417558 2.468881 0.000000 13.044601 13.472161 6.397442 13.812609 13.562539 7.060303 2.454570 3.861227 4.594986 2.469042 6.001698 8.438866 1.407957 2.813969 11.198182 9.401071 9.049277 0.000000 12.833064 13.018702 6.801779 13.491387 13.593994 6.863359 2.454874 3.865669 4.666682 2.469495 6.114494 8.247342 2.814598 1.409122 10.992203 8.980837 9.085943 2.447358 0.000000 13.576845 13.894770 7.205157 14.265936 14.230810 7.538339 1.396742 4.395717 5.160235 2.875971 6.641523 8.943330 2.459602 2.459459 11.721977 9.770094 9.696946 1.425917 1.425116 0.000000 2.805775 3.564852 5.378588 3.130470 4.105002 3.723468 12.452738 7.321628 6.190403 8.599964 4.992527 2.459667 9.540402 9.088459 1.406441 1.404079 2.855163 10.763069 10.361975 11.158862 0.000000 2.813460 3.566141 4.237354 4.107105 3.154796 3.761602 12.462212 6.859644 5.964728 8.312927 4.470085 2.449095 9.103173 9.098910 1.405106 2.833926 1.407361 10.456397 10.453769 11.095103 2.477033 0.000000 9.485841 9.763095 2.641373 10.511155 9.866543 4.032120 6.285161 1.105055 2.164606 2.178569 2.708622 5.159989 2.745898 3.415021 7.710176 6.402410 5.398867 4.128232 4.605589 4.911995 7.595496 6.766812 0.000000 9.227437 9.277725 3.267198 10.143108 9.860404 3.696902 6.275720 1.106525 2.184506 2.169862 2.819981 4.863616 3.433327 2.704309 7.439926 5.872173 5.400535 4.615157 4.098129 4.902254 7.111664 6.724751 1.777037 0.000000 8.571139 9.013784 3.352252 9.177132 9.360074 2.548690 6.383743 2.198605 1.107088 2.807445 2.198618 3.952775 3.763745 3.265982 6.719642 4.679872 4.957907 4.803710 4.421977 5.097132 6.073594 6.289077 3.086960 2.533419 0.000000 8.943612 9.601403 2.826242 9.675365 9.463572 3.101896 6.301510 2.176523 1.107369 2.746689 2.141933 4.404521 3.068240 3.807611 7.112137 5.416355 5.051393 4.249154 4.815960 5.017152 6.722992 6.429733 2.515301 3.086507 1.778278 0.000000 11.479062 11.993203 4.601130 12.374979 11.823550 5.758185 4.616481 2.762253 3.394802 2.178400 4.498770 7.023795 1.097865 3.424426 9.675377 8.169898 7.393662 2.164705 3.912360 3.447171 9.446917 8.781539 2.558604 3.767952 4.060475 2.904581 0.000000 11.047142 11.068746 5.533497 11.728781 11.886331 5.317991 4.616964 2.771990 3.562594 2.178251 4.759160 6.606919 3.425120 1.098009 9.245980 7.282457 7.471787 3.911872 2.164945 3.446542 8.614050 8.774853 3.732381 2.490804 3.199072 4.187561 4.338633 0.000000 6.528579 7.043185 3.220193 7.044418 7.450744 1.022990 8.521388 3.811510 2.527929 4.841450 2.067025 2.074461 5.801054 5.283721 4.703670 2.537054 3.377733 6.924081 6.493843 7.246295 3.938398 4.523387 4.411455 3.810875 2.153288 3.165945 5.900915 4.957068 0.000000 4.968119 5.534838 4.898256 5.111262 6.208505 2.642451 10.662338 6.052459 4.821792 7.112460 4.047706 2.191351 8.101621 7.418340 3.400917 1.096422 3.462698 9.194247 8.593671 9.435146 2.162403 3.930345 6.588823 5.883226 4.399897 5.382599 8.185461 6.931429 2.303944 0.000000 4.993593 5.552185 2.158703 6.225603 5.158314 2.734258 10.668512 4.999220 4.282742 6.472056 2.765786 2.178450 7.149556 7.428638 3.417636 3.452493 1.090949 8.536127 8.774401 9.288861 3.945939 2.180233 4.729282 5.008570 4.894855 4.700839 6.745440 7.266167 3.741088 4.357791 0.000000 13.753200 14.265509 7.019503 14.534396 14.190539 7.836141 2.694385 4.733222 5.382967 3.457878 6.727256 9.189571 2.174882 3.911127 11.920131 10.189448 9.729875 1.097217 3.444492 2.186745 11.534770 11.129878 4.833087 5.566938 5.674685 4.869542 2.488331 5.009015 7.747881 10.016191 9.162108 0.000000 13.393513 13.494474 7.665749 13.986277 14.243260 7.517573 2.695775 4.739127 5.491102 3.458088 6.905066 8.873959 3.911747 2.175973 11.573086 9.490065 9.789796 3.444832 1.097210 2.186370 10.860608 11.124747 5.547454 4.792256 5.091908 5.731779 5.009492 2.488225 7.052987 9.016421 9.553688 4.356463 0.000000 2.925491 3.622458 6.421346 2.681098 4.417329 4.607984 13.129242 8.199152 7.036929 9.412013 5.943253 3.459273 10.383429 9.797112 2.181834 2.183686 3.948962 11.555800 11.028161 11.872086 1.094004 3.462573 8.552524 7.958547 6.793804 7.566612 10.347415 9.269374 4.643033 2.509052 5.039814 12.346683 11.454826 0.000000 2.935258 3.621593 4.686199 4.426717 2.713113 4.664248 13.147914 7.466276 6.688044 8.949776 5.162850 3.447626 9.671460 9.816794 2.178739 3.928121 2.179212 11.052505 11.182164 11.769380 3.461676 1.094404 7.228827 7.345802 7.132714 7.107029 9.262551 9.533375 5.503113 5.024534 2.527623 11.677881 11.894833 4.355624 0.000000 15.509125 15.915295 9.034032 16.171010 16.114957 9.463705 1.015482 6.371885 7.057098 4.871721 8.536133 10.871064 4.070600 4.561474 13.653165 11.696403 11.601845 2.671582 3.377375 2.106441 13.089452 13.005582 6.744720 6.961092 7.022967 6.715902 4.774961 5.511027 9.164907 11.337845 11.153397 2.478771 3.708059 13.791812 13.654513 0.000000 15.383848 15.645250 9.243086 15.977500 16.134808 9.360810 1.015449 6.374935 7.091403 4.872954 8.593916 10.766756 4.561626 4.073097 13.534339 11.459582 11.623239 3.377537 2.673106 2.106682 12.857672 13.005083 6.962575 6.727919 6.842801 6.983764 5.511280 4.777108 8.938521 10.997851 11.285395 3.706755 2.481664 13.481355 13.730564 1.743018 0.000000 C15H15FN2O3S 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 0 307.23550319999975 AuxInfo=1/0/N:13,14,8,18,19,16,17,21,22,9,10,20,12,15,11,2,7,6,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:37SFO1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;;s8;s8;s3s6s9;s6;s10;s10;s1;s12;s12;s13;s14;s7s18s19;s15s16;s15s17;s8;s8;s9;s9;s13;s14;s6;s16;s17;s18;s19;s21;s22;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1528501 0.0586115 0.0574438 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= 13861 NPrTT= 70631 LenC2= 10178 LenP2D= 31859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.15D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1411.44741294211 -1411.49659340215 -0.049180460035 -1399.43573663349 12.060856768655 -1411.28259092643 -11.846854292940 -1407.29049079130 3.992100135136 -1412.03153077116 -4.741039979864 -1411.19780902297 0.833721748187 -1411.83604295268 -0.638233929705 -1412.07957883612 -0.243535883445 -1412.17100745840 -0.091428622277 -1412.21102506791 -0.040017609508 -1412.21321282369 -0.002187755787 -1412.21352017268 -0.000307348988 -1412.21357101395 -0.000050841263 -1412.21358647838 -0.000015464439 -1412.21359885906 -0.000012380677 -1412.21361048061 -0.000011621553 -1412.21361304832 -0.000002567706 -1412.21379592362 -0.000182875299 -1412.21379875470 -0.000002831076 -1412.21379674025 0.000002014444 -1412.21379884035 -0.000002100103 -1412.21379893187 -0.000000091517 -1412.21379893504 -0.000000003167 -1412.21379893547 -0.000000000432 -1412.21379893555 -0.000000000079 -1412.21379893555 0.000000000002 -1412.21379894 27 1.406292305805e+03 -6.730123578590e+03 2.203862549166e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221836 IEndB= 221836 NGot= 402653184 MDV= 402514811 LenX= 402514811 LenY= 402447806 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 1.22D+03 1.83D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 3.59D+02 5.15D+00. 111 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.94D+00 3.66D-01. 111 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 2.29D-03 1.53D-02. 90 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 9.15D-07 1.09D-04. 16 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.64D-10 1.41D-06. 4 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 3.46D-14 3.12D-08. 2 vectors produced by pass 7 Test12= 1.46D-14 1.00D-09 XBig12= 5.40D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 556 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.783 6.008 190.760 15.393 -2.191 123.647 655.631 11.243 486.288 33.544 4.263 256.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3446S 2018-03-16T19:55:33.000+01:00 -88.33484 -24.25002 -18.80485 -18.80462 -18.76778 -14.07754 -14.01382 -10.03512 -10.00032 -9.98431 -9.96096 -9.95707 -9.95630 -9.95469 -9.94164 -9.93026 -9.91288 -9.90852 -9.90804 -9.90704 -9.90491 -9.90483 -7.92552 -5.94541 -5.94385 -5.94269 -1.05237 -0.99015 -0.98246 -0.92313 -0.89885 -0.84579 -0.82626 -0.77250 -0.74872 -0.72731 -0.72413 -0.67821 -0.67767 -0.65491 -0.61477 -0.60495 -0.57715 -0.56167 -0.55189 -0.53292 -0.52568 -0.49777 -0.48068 -0.48006 -0.46813 -0.46269 -0.45114 -0.43668 -0.43611 -0.42588 -0.42149 -0.41076 -0.41012 -0.40088 -0.38841 -0.38259 -0.37784 -0.37531 -0.36742 -0.35270 -0.35172 -0.33763 -0.32593 -0.32059 -0.31704 -0.31395 -0.30783 -0.29979 -0.29718 -0.28215 -0.27734 -0.27119 -0.27032 -0.26953 -0.23847 -0.23300 -0.22793 -0.17576 -0.14770 -0.10379 -0.08107 -0.06868 -0.04046 -0.03302 -0.02021 -0.00711 0.00434 0.02073 0.05069 0.06486 0.07079 0.08345 0.09238 0.09522 0.09885 0.10111 0.11202 0.12412 0.12930 0.13162 0.13892 0.14367 0.14813 0.15291 0.15696 0.15722 0.16967 0.17754 0.19558 0.19802 0.20749 0.21865 0.22568 0.23284 0.24607 0.24656 0.25459 0.27256 0.27695 0.28116 0.28361 0.29205 0.29700 0.29824 0.30314 0.30473 0.31672 0.32449 0.32646 0.33372 0.33522 0.34095 0.34639 0.35441 0.35912 0.36426 0.36694 0.36929 0.37773 0.38100 0.38496 0.39098 0.39996 0.40606 0.41201 0.41519 0.42129 0.42689 0.43145 0.43687 0.44407 0.44801 0.45973 0.47685 0.48484 0.48775 0.49367 0.49730 0.51232 0.52221 0.54926 0.55971 0.57365 0.57598 0.58634 0.59502 0.60866 0.61106 0.62312 0.63195 0.64235 0.65283 0.67554 0.67863 0.68850 0.70621 0.71482 0.73509 0.74408 0.74847 0.76481 0.76957 0.78495 0.79369 0.79681 0.81327 0.82960 0.85860 0.86178 0.89626 0.90587 0.91263 0.91611 0.91875 0.92351 0.94012 0.94503 0.94956 0.95913 0.96834 0.97703 0.99983 1.01542 1.03834 1.05563 1.06596 1.08644 1.11476 1.11711 1.15729 1.16892 1.18765 1.20602 1.25083 1.27527 1.33290 1.34234 1.35376 1.38084 1.40155 1.40674 1.41122 1.44039 1.47473 1.69816 1.73918 4.98080 5.03175 5.06887 7.26462 22.24619 22.30275 22.42307 22.50209 22.52983 22.53378 22.57506 22.58235 22.60423 22.64256 22.66853 22.67223 22.70367 22.73339 22.77960 31.46574 31.48657 41.40060 41.40658 41.53551 52.85791 191.49280 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S F O O O N N 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 1.089861 -0.348566 -0.240137 -0.484477 -0.479735 -0.462023 -0.694956 -0.565193 -0.561121 0.511931 0.232927 0.509972 -0.392589 -0.403848 -0.137010 -0.425873 -0.312860 -0.412207 -0.411565 0.481393 -0.188293 -0.208562 0.251858 0.215702 0.224457 0.261149 0.231337 0.225123 0.314120 0.240344 0.326046 0.215709 0.214973 0.286856 0.285469 0.305192 0.304594 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S F O O O N N C C C C C C C C C C C C C C C 1.089861 -0.348566 -0.240137 -0.484477 -0.479735 -0.147903 -0.085170 -0.097633 -0.075515 0.511931 0.232927 0.509972 -0.161251 -0.178724 -0.137010 -0.185528 0.013186 -0.196498 -0.196592 0.481393 0.098563 0.076907 0.00000 -4.56500547e+00 -1.44569479e+00 -9.10904700e-01 4.12782701e+02 6.00806540e+00 1.90759942e+02 1.53926163e+01 -2.19092989e+00 1.23646554e+02 -5.7888 -1.3336 -0.0024 -0.0022 -0.0017 3.3275 10.8014 14.3705 21.2135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0444 14.2420 21.1811 29.0418 39.7754 54.4697 70.5570 89.9622 107.3074 133.7408 153.2097 185.1257 209.0207 220.2379 236.7872 287.1903 295.7692 310.0181 328.1526 342.4320 365.9270 366.8999 379.7389 392.4176 396.2190 409.4041 412.7320 444.5508 481.2670 509.9041 529.8793 553.6259 576.5333 615.4412 639.3528 642.6457 662.6065 706.4209 719.1543 725.7055 775.6579 793.9675 816.8685 819.9850 828.3670 829.2303 841.6558 852.1681 862.9771 930.9120 945.7984 952.7359 959.4421 981.7922 989.5186 992.1847 1000.3832 1003.2039 1017.7752 1023.6457 1050.2882 1111.7010 1123.7078 1137.9530 1185.0934 1187.4169 1190.7683 1222.2389 1263.3542 1269.4336 1288.4148 1299.9035 1314.5574 1322.4918 1333.4403 1368.4248 1386.6902 1413.6796 1435.5537 1446.8662 1472.7380 1481.0029 1495.3008 1521.2993 1581.7809 1588.2256 1597.4124 1629.7254 1633.0909 1644.8927 2983.9643 2998.8202 3038.2235 3067.5876 3106.2300 3108.5492 3129.4543 3132.8319 3136.3383 3163.3053 3170.3153 3197.1929 3526.8620 3568.0296 3708.0287 5.0875 5.9272 5.7691 5.4168 3.9722 5.7567 6.1902 6.3171 8.0004 8.5414 4.6083 5.8500 6.8515 8.5878 10.0359 3.1871 6.2578 5.0448 6.8391 1.3043 6.4496 1.0519 6.0161 2.6648 4.9125 2.7016 3.0085 8.6183 5.1531 3.3857 2.6063 8.1882 3.8118 6.7744 6.5080 4.8184 1.2443 5.6127 3.3927 3.3669 1.3987 3.7785 1.4387 1.9250 3.9678 1.4015 3.5974 16.4318 1.4422 1.9284 2.7265 1.3583 1.3546 5.1441 1.8315 14.5693 2.8823 1.3271 4.0491 1.5220 2.4309 1.3953 1.3109 1.2765 1.2217 1.1140 1.5243 2.3313 1.4363 1.7892 1.3162 1.4386 3.1404 1.2538 1.4405 3.8042 5.2265 5.1898 3.2596 1.1159 2.2839 1.0995 2.3010 3.1271 6.6372 6.9774 5.4360 4.8884 1.9754 1.9574 1.0593 1.0612 1.0997 1.1037 1.0869 1.0869 1.0961 1.0903 1.0971 1.0916 1.0958 1.0955 1.0765 1.0449 1.1040 0.0003 0.0007 0.0015 0.0027 0.0037 0.0101 0.0182 0.0301 0.0543 0.0900 0.0637 0.1181 0.1764 0.2454 0.3315 0.1549 0.3225 0.2857 0.4339 0.0901 0.5088 0.0834 0.5111 0.2418 0.4544 0.2668 0.3019 1.0035 0.7032 0.5186 0.4312 1.4787 0.7465 1.5118 1.5674 1.1724 0.3219 1.6502 1.0338 1.0447 0.4958 1.4034 0.5656 0.7626 1.6042 0.5678 1.5015 7.0305 0.6328 0.9846 1.4370 0.7264 0.7347 2.9214 1.0566 8.4503 1.6995 0.7869 2.4712 0.9396 1.5799 1.0160 0.9752 0.9739 1.0109 0.9254 1.2734 2.0519 1.3507 1.6987 1.2873 1.4322 3.1974 1.2920 1.5091 4.1972 5.9214 6.1109 3.9578 1.3764 2.9187 1.4208 3.0313 4.2640 9.7843 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