Gaussian 09 GINC-KIMIK2025 CBGUSER 000191716 EM64L-G09RevD.01 19-Oct-2017 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 302.2437999999998 0 1 AuxInfo=1/0/N:22,20,18,19,16,17,13,12,10,11,15,9,14,8,21,6,7,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,22.3/rA:35S3O1OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;;;;;s5s6;s1;s5s9;s5;s8;s9s12;s6s7s11;s1;s15;s15;s16;s17;s18s19;s3s4s7;s3;s10;s11;s12;s13;s7;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27385.inp" -scrdir="/scratch/" chk=000191716.chk nprocshared=4 mem=7GB #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 000191716 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 3 3 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 20 22 22 22 2 9 15 21 22 21 8 10 11 8 14 14 21 27 12 10 13 23 14 24 13 25 26 16 17 18 28 19 29 20 30 20 31 32 33 34 35 1.4879 1.7939 1.7863 1.3992 1.4527 1.2004 1.4433 1.3898 1.4047 1.3637 1.397 1.4064 1.4087 1.0247 1.4247 1.3705 1.4255 1.0928 1.4132 1.0673 1.3704 1.0925 1.0996 1.3929 1.3948 1.4002 1.095 1.3989 1.0891 1.3983 1.0893 1.4005 1.0886 1.0899 1.0955 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 9 21 8 8 10 8 14 14 21 5 5 6 1 1 10 5 5 9 5 5 14 8 8 13 9 9 12 6 6 7 1 1 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 3 3 4 3 3 3 33 33 34 1 1 1 3 5 5 5 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 9 15 15 22 10 11 11 14 21 27 27 6 12 12 10 13 13 9 23 23 14 24 24 13 25 25 12 26 26 7 11 11 16 17 17 18 28 28 19 29 29 20 30 30 20 31 31 19 32 32 4 7 7 33 34 35 34 35 35 105.8282 107.4107 98.173 114.7926 122.0559 107.4067 130.5371 105.8951 125.0948 117.0082 117.897 109.845 118.1954 131.9595 120.4136 117.257 122.206 117.6785 117.6706 124.6494 105.0483 124.3496 130.602 119.1853 117.7381 123.0766 120.6764 118.3387 120.9841 124.0939 111.8048 124.1012 120.2541 118.3315 121.3358 119.3285 120.2687 120.4001 119.1842 121.2442 119.568 119.8971 119.925 120.1778 120.0109 120.0387 119.9496 120.2359 119.928 119.8357 123.5785 104.5565 131.865 102.1936 109.679 109.6785 112.0524 112.051 110.8384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 15 15 2 2 9 9 22 22 21 21 21 10 10 11 11 8 8 11 11 8 8 10 10 14 14 8 8 21 21 27 27 14 14 27 27 5 5 6 6 1 1 13 13 1 1 10 10 5 5 24 24 8 8 25 25 1 1 17 17 1 1 16 16 15 15 28 28 15 15 29 29 16 16 30 30 17 17 31 31 1 1 1 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 9 9 15 15 15 15 21 21 22 22 22 8 8 8 8 10 10 10 10 11 11 11 11 8 8 14 14 14 14 14 14 21 21 21 21 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 13 10 13 16 17 16 17 4 7 33 34 35 6 12 6 12 9 23 9 23 14 24 14 24 5 12 7 11 6 11 6 11 3 4 3 4 13 25 13 25 5 23 5 23 12 26 12 26 6 7 6 7 9 26 9 26 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 19 32 19 32 18 32 18 32 173.4417 -10.509 62.6531 -121.2975 -18.3237 158.4943 91.1772 -92.0048 -0.0282 179.9574 179.9958 60.9683 -60.9787 179.9319 0.0103 0.0848 -179.8368 0.4016 -179.1711 -179.7904 0.6369 -0.0597 179.839 -179.8892 0.0095 -0.0718 179.8353 -179.9989 0.0343 0.0246 179.9874 179.9369 -0.1003 179.9353 -0.0807 0.0237 -179.9924 -0.234 179.6712 179.8652 -0.2296 175.246 -5.214 -0.6031 178.937 -175.5812 4.74 0.3921 -179.2867 0.0175 -179.9493 -179.8724 0.1608 0.0463 179.7165 -179.8536 -0.1834 177.6211 -1.7819 0.9003 -178.5026 -177.7795 1.5283 -0.9975 178.3103 -0.2174 179.8705 179.1848 -0.7274 0.413 -179.9042 -178.9066 0.7762 -0.3498 179.9007 179.5621 -0.1873 0.2508 -179.9995 -179.4322 0.3175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67661 LenC2= 10528 LenP2D= 32995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.76D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00562 0.00995 0.01499 0.01552 0.01583 0.01593 0.01639 0.01695 0.01703 0.01736 0.01749 0.01778 0.01810 0.01936 0.01977 0.02054 0.02094 0.02096 0.02101 0.02106 0.02112 0.02134 0.02146 0.02173 0.02244 0.02290 0.03875 0.06597 0.10086 0.10214 0.10504 0.10626 0.14874 0.15560 0.15833 0.15993 0.16000 0.16000 0.16000 0.16000 0.16006 0.16024 0.16054 0.16108 0.16222 0.16365 0.18980 0.21835 0.22009 0.22070 0.22485 0.22702 0.23778 0.24349 0.24468 0.24938 0.24983 0.25004 0.25032 0.25140 0.25263 0.26026 0.27317 0.33735 0.34189 0.34234 0.34240 0.34263 0.34487 0.34523 0.34833 0.34893 0.34939 0.34958 0.35016 0.37655 0.38327 0.40159 0.41137 0.41576 0.41758 0.41830 0.42611 0.43663 0.43811 0.44450 0.44876 0.45522 0.45635 0.45714 0.46215 0.46679 0.47515 0.49047 0.50641 0.51019 0.56483 0.99995 RFO step: Lambda=-1.45446490D-07. 1 2 0.00099764 0.00000041 0.00000032 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.15986 3.61009 3.63082 2.68356 2.78910 2.35241 2.73125 2.62327 2.63738 2.57050 2.61560 2.64743 2.63608 1.93002 2.68363 2.61772 2.68775 2.06492 2.67381 2.05183 2.64200 2.06384 2.07195 2.64998 2.65696 2.67326 2.07437 2.67528 2.07227 2.67412 2.06981 2.67462 2.07001 2.07031 2.07746 2.08502 2.08501 1.79579 1.79636 1.70311 1.99498 2.12299 1.86262 2.29756 1.83711 2.23707 2.04897 1.99714 1.92943 2.07209 2.28161 2.09682 2.03477 2.15006 2.05493 2.05398 2.17426 1.83503 2.14232 2.30584 2.09120 2.05717 2.13478 2.07477 2.06307 2.14514 2.16210 1.96060 2.16048 2.02091 2.11116 2.14974 2.06229 2.07332 2.14756 2.06094 2.12197 2.10027 2.09668 2.09008 2.09641 2.09564 2.08984 2.09769 2.10088 2.09206 2.09022 2.17246 1.84656 2.26417 1.83003 1.92840 1.92852 1.93664 1.93647 1.90328 -2.93002 0.15407 1.51736 -1.68174 -0.03069 3.05625 1.80463 -1.39161 -0.00039 3.14157 3.14002 1.05232 -1.05559 -3.13580 -0.00473 -0.00122 3.12984 -0.01229 3.12271 3.13829 -0.00989 0.00095 -3.14000 3.13455 -0.00640 0.00094 -3.12847 3.14135 -0.00033 0.00294 -3.13857 -3.13670 0.00498 -3.13965 0.00234 0.00004 -3.14116 0.00706 -3.12739 3.13565 0.00120 3.10814 -0.02637 0.02800 -3.10651 -3.10808 0.01292 -0.02592 3.09508 -0.00042 3.14109 3.14044 -0.00123 0.00736 -3.11262 3.14148 0.02150 3.10785 -0.02730 0.02224 -3.11291 -3.10409 0.03378 -0.02128 3.11659 -0.00943 3.13723 3.12543 -0.01110 0.00751 -3.13936 -3.13041 0.00591 -0.00331 -3.13775 3.13320 -0.00124 0.00428 3.13872 -3.13202 0.00242 0.00002 -0.00002 0.00015 0.00001 0.00000 0.00010 0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00005 -0.00004 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00003 0.00006 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00005 0.00034 0.00001 -0.00003 0.00010 0.00001 -0.00008 0.00005 0.00002 0.00003 -0.00003 -0.00007 0.00002 -0.00003 0.00003 -0.00008 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00006 -0.00004 0.00000 0.00000 0.00002 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0.00003 -0.00004 0.00005 0.00011 0.00014 -0.00009 -0.00006 0.00018 0.00034 0.00008 0.00025 -0.00014 -0.00024 -0.00005 -0.00014 -0.00003 -0.00011 -0.00020 -0.00028 -0.00005 -0.00006 0.00005 0.00004 -0.00006 -0.00009 0.00002 -0.00001 0.00010 0.00013 0.00011 0.00014 0.00006 -0.00024 0.00074 0.00004 0.00003 0.00012 0.00011 -0.00012 0.00002 -0.00001 -0.00001 -0.00004 -0.00008 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00009 -0.00009 0.00002 0.00000 0.00005 -0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00008 -0.00006 -0.00015 0.00012 0.00006 -0.00003 -0.00003 -0.00006 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00001 -0.00017 0.00021 -0.00004 0.00000 0.00017 -0.00017 -0.00003 -0.00009 0.00012 -0.00002 0.00011 -0.00009 0.00005 0.00008 -0.00014 -0.00010 0.00009 0.00001 -0.00015 -0.00008 0.00024 -0.00013 0.00007 0.00006 -0.00014 -0.00001 0.00016 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00006 -0.00005 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0.00007 -0.00004 0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00008 -0.00025 -0.00013 0.00007 0.00003 -0.00002 -0.00001 -0.00003 0.00009 -0.00003 -0.00006 0.00000 -0.00005 0.00005 -0.00017 0.00024 -0.00008 0.00005 0.00019 -0.00025 -0.00002 -0.00014 0.00016 -0.00001 0.00017 -0.00016 0.00005 0.00006 -0.00011 -0.00008 0.00007 0.00001 -0.00028 -0.00004 0.00035 -0.00018 0.00010 0.00008 -0.00021 -0.00002 0.00023 -0.00002 0.00005 -0.00003 -0.00001 0.00000 0.00001 0.00007 -0.00006 -0.00001 -0.00019 0.00007 0.00012 -0.00008 -0.00001 -0.00003 0.00006 0.00006 0.00000 -0.00038 -0.00046 -0.00011 -0.00019 0.00046 0.00091 0.00046 0.00091 -0.00013 0.00016 0.00002 0.00001 0.00004 0.00019 -0.00003 0.00011 -0.00012 -0.00002 0.00011 0.00008 0.00021 0.00009 -0.00010 0.00000 -0.00020 -0.00027 -0.00001 0.00016 0.00034 0.00078 0.00057 0.00087 0.00066 0.00015 0.00046 0.00006 0.00037 0.00003 0.00023 -0.00025 -0.00005 0.00001 -0.00013 0.00008 -0.00006 0.00000 -0.00036 -0.00008 -0.00045 -0.00027 -0.00009 -0.00005 0.00013 0.00002 0.00040 -0.00018 0.00020 0.00049 0.00085 0.00004 0.00040 -0.00044 -0.00045 0.00002 0.00002 0.00000 -0.00013 -0.00037 -0.00051 -0.00013 -0.00012 -0.00012 -0.00012 -0.00010 -0.00022 0.00004 -0.00008 0.00016 0.00028 0.00016 0.00028 3.16002 3.60980 3.63189 2.68361 2.78910 2.35263 2.73137 2.62307 2.63744 2.57051 2.61562 2.64736 2.63593 1.93006 2.68357 2.61777 2.68769 2.06494 2.67377 2.05179 2.64203 2.06384 2.07197 2.64983 2.65683 2.67328 2.07437 2.67535 2.07224 2.67415 2.06980 2.67458 2.06999 2.07030 2.07745 2.08498 2.08498 1.79587 1.79612 1.70298 1.99505 2.12302 1.86260 2.29754 1.83708 2.23716 2.04894 1.99708 1.92942 2.07204 2.28166 2.09665 2.03501 2.14999 2.05498 2.05417 2.17401 1.83501 2.14218 2.30600 2.09120 2.05734 2.13462 2.07483 2.06313 2.14503 2.16202 1.96067 2.16050 2.02063 2.11112 2.15008 2.06211 2.07341 2.14765 2.06073 2.12195 2.10050 2.09666 2.09013 2.09638 2.09564 2.08984 2.09770 2.10095 2.09200 2.09021 2.17227 1.84663 2.26429 1.82995 1.92839 1.92850 1.93669 1.93653 1.90328 -2.93040 0.15360 1.51725 -1.68193 -0.03023 3.05717 1.80509 -1.39069 -0.00051 -3.14145 3.14005 1.05233 -1.05556 -3.13561 -0.00477 -0.00111 3.12973 -0.01232 3.12282 3.13838 -0.00967 0.00104 -3.14010 3.13455 -0.00659 0.00067 -3.12848 3.14150 0.00001 0.00372 -3.13799 -3.13584 0.00564 -3.13950 0.00279 0.00010 -3.14079 0.00709 -3.12716 3.13540 0.00115 3.10815 -0.02650 0.02808 -3.10656 -3.10808 0.01256 -0.02600 3.09464 -0.00069 3.14100 3.14039 -0.00110 0.00738 -3.11222 3.14130 0.02170 3.10834 -0.02645 0.02228 -3.11251 -3.10453 0.03333 -0.02126 3.11661 -0.00943 3.13709 3.12505 -0.01161 0.00738 -3.13948 -3.13053 0.00579 -0.00341 -3.13797 3.13324 -0.00132 0.00444 3.13900 -3.13186 0.00271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000019 0.004907 0.000998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.153625e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 3 3 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 20 22 22 22 2 9 15 21 22 21 8 10 11 8 14 14 21 27 12 10 13 23 14 24 13 25 26 16 17 18 28 19 29 20 30 20 31 32 33 34 35 1.6721 1.9104 1.9213 1.4201 1.4759 1.2448 1.4453 1.3882 1.3956 1.3602 1.3841 1.401 1.395 1.0213 1.4201 1.3852 1.4223 1.0927 1.4149 1.0858 1.3981 1.0921 1.0964 1.4023 1.406 1.4146 1.0977 1.4157 1.0966 1.4151 1.0953 1.4153 1.0954 1.0956 1.0993 1.1033 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 9 21 8 8 10 8 14 14 21 5 5 6 1 1 10 5 5 9 5 5 14 8 8 13 9 9 12 6 6 7 1 1 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 3 3 4 3 3 3 33 33 34 1 1 1 3 5 5 5 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 9 15 15 22 10 11 11 14 21 27 27 6 12 12 10 13 13 9 23 23 14 24 24 13 25 25 12 26 26 7 11 11 16 17 17 18 28 28 19 29 29 20 30 30 20 31 31 19 32 32 4 7 7 33 34 35 34 35 35 102.8909 102.9239 97.581 114.304 121.6382 106.72 131.6403 105.2585 128.1747 117.3976 114.4276 110.548 118.722 130.7265 120.1391 116.5838 123.1896 117.7387 117.6843 124.5759 105.1395 122.7457 132.1148 119.8172 117.8674 122.3141 118.8758 118.2055 122.9075 123.8794 112.334 123.7866 115.7896 120.9607 123.1708 118.1605 118.7923 123.0462 118.0829 121.58 120.3367 120.1311 119.7528 120.1154 120.0715 119.739 120.1888 120.3715 119.8663 119.761 124.4727 105.8 129.7274 104.8529 110.4894 110.4963 110.9612 110.9516 109.0497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 15 15 2 2 9 9 22 22 21 21 21 10 10 11 11 8 8 11 11 8 8 10 10 14 14 8 8 21 21 27 27 14 14 27 27 5 5 6 6 1 1 13 13 1 1 10 10 5 5 24 24 8 8 25 25 1 1 17 17 1 1 16 16 15 15 28 28 15 15 29 29 16 16 30 30 17 17 31 1 1 1 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 9 9 15 15 15 15 21 21 22 22 22 8 8 8 8 10 10 10 10 11 11 11 11 8 8 14 14 14 14 14 14 21 21 21 21 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 13 10 13 16 17 16 17 4 7 33 34 35 6 12 6 12 9 23 9 23 14 24 14 24 5 12 7 11 6 11 6 11 3 4 3 4 13 25 13 25 5 23 5 23 12 26 12 26 6 7 6 7 9 26 9 26 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 19 32 19 32 18 32 18 -167.8778 8.8273 86.9381 -96.3568 -1.7586 175.1105 103.3977 -79.7333 -0.0222 -180.0013 179.9101 60.2935 -60.4811 -179.6681 -0.2712 -0.0701 179.3267 -0.7042 178.9183 179.811 -0.5665 0.0544 -179.9085 179.5964 -0.3665 0.0537 -179.2483 179.9859 -0.0187 0.1684 -179.8266 -179.7199 0.2852 -179.8885 0.1339 0.0025 -179.975 0.4046 -179.1862 179.6593 0.0685 178.0832 -1.5108 1.6044 -177.9896 -178.0798 0.7403 -1.4848 177.3352 -0.0241 179.9714 179.9339 -0.0707 0.4215 -178.3399 179.9934 1.232 178.0668 -1.564 1.2744 -178.3564 -177.8514 1.9354 -1.2195 178.5672 -0.5403 179.7499 179.0738 -0.6361 0.4303 -179.8719 -179.3592 0.3386 -0.1898 -179.7798 179.519 -0.0709 0.245 179.8354 -179.4515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2437999999998 AuxInfo=1/0/N:22,20,18,19,16,17,13,12,10,11,15,9,14,8,21,6,7,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,22.3/rA:35S3O1OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;;;;;s5s6;s1;s5s9;s5;s8;s9s12;s6s7s11;s1;s15;s15;s16;s17;s18s19;s3s4s7;s3;s10;s11;s12;s13;s7;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.487874 0.000000 9.840048 10.681534 0.000000 8.887573 9.459913 2.292698 0.000000 4.031615 4.982255 5.811259 5.072693 0.000000 5.925349 6.516785 4.338032 2.966947 2.297629 0.000000 7.628187 8.514750 2.221026 2.383799 3.597572 2.476377 0.000000 4.582273 5.156981 5.605593 4.327198 1.443292 1.363701 3.560851 0.000000 1.793861 2.624441 8.122000 7.098591 2.362058 4.134724 5.928818 2.792484 0.000000 2.754115 3.896082 7.153416 6.455900 1.389843 3.611781 4.932492 2.478721 1.370452 0.000000 5.288499 6.343364 4.691398 4.437541 1.404657 2.327158 2.490788 2.295455 3.720691 2.538192 0.000000 4.044791 4.232426 6.885100 5.333346 2.460907 2.547078 4.935549 1.424729 2.429699 2.855161 3.629578 0.000000 2.755424 2.867903 8.016300 6.627771 2.775942 3.730259 5.941415 2.410806 1.425526 2.447995 4.158960 1.370393 0.000000 6.256522 7.110831 3.588124 3.029328 2.236322 1.397025 1.406421 2.203383 4.534939 3.607841 1.413246 3.613687 4.549114 0.000000 1.786317 2.644852 10.106108 9.363620 4.462761 6.485079 7.912395 5.230288 2.705541 3.181126 5.527201 4.923681 3.788663 6.617458 0.000000 2.763768 2.970598 10.667037 9.795532 5.219448 6.983419 8.531711 5.761155 3.494733 4.118293 6.302542 5.296345 4.208826 7.247936 1.392914 0.000000 2.738799 3.890747 10.100670 9.670302 4.710016 6.909969 7.937989 5.771204 3.481402 3.439258 5.499132 5.772499 4.779567 6.758131 1.394751 2.430272 0.000000 4.063031 4.353659 11.187239 10.487222 6.068318 7.820167 9.124880 6.707815 4.687736 5.051968 6.965398 6.404255 5.446523 7.942748 2.410698 1.400214 2.804325 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74107 1.22728 0.97872 1.00383 1.12915 0.76271 1.79478 1.79483 1.80718 0.20988 0.20975 0.20789 0.67596 0.67363 0.83333 0.30997 0.24405 0.57758 1.13256 0.85912 0.95623 1.04379 1.18266 1.06694 1.14065 0.46992 0.38841 0.42783 1.13233 0.85938 0.94622 0.87735 0.99026 1.20334 1.24822 0.17935 0.41777 0.45949 1.13246 0.85920 0.97822 0.82287 1.27086 1.08482 1.05727 0.38271 0.27832 0.30009 1.15927 0.83095 0.84234 0.69277 1.00395 1.02644 1.04417 0.09231 0.21454 0.28675 1.15979 0.83025 0.88579 0.78274 0.99902 0.94391 0.96937 0.08909 0.14085 0.25915 1.15907 0.83123 0.81955 0.72819 0.95994 1.06340 1.11504 0.13446 0.27003 0.34866 1.17442 0.81405 0.77944 0.30099 0.86540 0.86015 0.82959 0.03367 0.00226 0.10794 1.17427 0.81390 0.73816 0.58235 0.87472 0.90233 0.87046 -0.01831 0.09838 0.14469 1.17425 0.81414 0.75092 0.46402 0.81470 0.92620 0.88466 0.01016 0.11667 0.20966 1.17416 0.81435 0.74118 0.45976 0.82504 0.89856 0.93118 0.07460 0.22065 0.25153 1.17433 0.81411 0.75345 0.53037 0.92326 0.87062 0.84257 -0.00693 0.17155 0.20880 1.17433 0.81411 0.75117 0.52107 0.92994 0.88325 0.82184 -0.02265 0.19014 0.14718 1.17435 0.81424 0.76883 0.28371 0.86322 0.85063 0.85292 -0.00919 0.07042 0.15160 1.17433 0.81386 0.74522 0.54968 0.83602 0.87133 0.92682 0.23713 -0.02816 0.02508 1.17436 0.81405 0.75466 0.52443 0.77577 0.93807 0.91031 0.15692 0.09934 0.07477 1.17435 0.81407 0.75284 0.51965 0.79482 0.90689 0.93069 0.21485 -0.03933 0.21337 1.17440 0.81412 0.75851 0.51010 0.78011 0.90259 0.93328 0.21316 -0.03358 0.15183 1.17439 0.81414 0.75741 0.50798 0.78131 0.91868 0.91875 0.18666 0.10912 0.04790 1.17441 0.81414 0.75855 0.52221 0.78020 0.92943 0.90570 0.21581 0.12542 0.00161 1.17443 0.81430 0.79817 0.13103 0.84140 0.83329 0.82715 0.11138 0.10731 0.12635 1.17434 0.81432 0.75397 0.66031 0.70969 0.98156 0.95464 0.07341 0.19376 0.18111 0.51278 0.23327 0.51804 0.20753 0.50866 0.22384 0.50188 0.19739 0.48642 0.17229 0.50790 0.21140 0.51822 0.23491 0.51713 0.23986 0.51826 0.24227 0.51758 0.24269 0.51544 0.25524 0.51402 0.24548 0.51401 0.24533 0.6038 6.7315 -2.9378 7.3694 -131.0427 -133.9719 -126.5783 6.4735 7.9112 -2.8540 -0.5117 -3.4409 3.9526 6.4735 7.9112 -2.8540 -241.6284 62.8355 10.5021 -32.3512 174.5424 -8.0504 12.5953 17.7737 1.8215 1.7802 -10913.0288 -1761.5153 -597.8420 78.1520 101.4617 351.4034 8.1343 -69.7715 33.3446 -2362.9540 -2055.8470 -360.0793 133.7913 -30.8962 55.9249 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 0 302.2437999999998 AuxInfo=1/0/N:22,20,18,19,16,17,13,12,10,11,15,9,14,8,21,6,7,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,22.3/rA:35S3O1OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;;;;;s5s6;s1;s5s9;s5;s8;s9s12;s6s7s11;s1;s15;s15;s16;s17;s18s19;s3s4s7;s3;s10;s11;s12;s13;s7;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.672126 0.000000 9.980171 10.851938 0.000000 9.047433 9.606072 2.359536 0.000000 4.152093 5.159493 5.829081 5.115371 0.000000 6.043327 6.633542 4.388123 3.008412 2.306361 0.000000 7.737040 8.650118 2.245273 2.390655 3.585224 2.457713 0.000000 4.699732 5.285599 5.639138 4.366193 1.445315 1.360248 3.534600 0.000000 1.910377 2.805504 8.151938 7.139347 2.374015 4.133953 5.921812 2.791107 0.000000 2.868079 4.096872 7.168261 6.495855 1.388173 3.613467 4.924337 2.474031 1.385239 0.000000 5.405766 6.520661 4.694331 4.467365 1.395641 2.325122 2.483817 2.279779 3.729838 2.539576 0.000000 4.161083 4.330546 6.915137 5.356518 2.465436 2.527387 4.899260 1.420115 2.428600 2.856649 3.614401 0.000000 2.846807 2.950113 8.077331 6.686533 2.810394 3.748532 5.947120 2.438407 1.422294 2.469583 4.181621 1.398086 0.000000 6.370621 7.251692 3.619260 3.059842 2.231880 1.384117 1.400960 2.181063 4.532708 3.605329 1.414920 3.583768 4.560760 0.000000 1.921345 2.815078 10.411025 9.534791 4.783270 6.616739 8.210161 5.343859 2.882635 3.604827 5.931220 4.870384 3.690996 6.894402 0.000000 2.828863 2.928861 11.239354 10.147812 5.738344 7.276458 9.079347 6.015303 3.746472 4.701365 6.953947 5.285324 4.108000 7.750342 1.402311 0.000000 2.906529 4.139767 10.235207 9.646376 4.894984 6.862530 8.089687 5.712827 3.551994 3.768884 5.795341 5.563350 4.581506 6.884896 1.406005 2.469990 0.000000 4.159920 4.329149 11.860038 10.827364 6.648612 8.095254 9.776271 6.929972 4.925168 5.709103 7.750283 6.287447 5.260739 8.519033 2.416625 1.414628 2.840207 0.000000 4.213842 5.221192 10.920340 10.363204 5.941928 7.729100 8.871811 6.672232 4.781185 4.975520 6.738033 6.523095 5.637587 7.746298 2.419727 2.840810 1.415697 2.455802 0.000000 4.706318 5.294842 11.708146 10.925997 6.734688 8.299096 9.678393 7.220870 5.350683 5.821433 7.652259 6.839668 5.922457 8.514700 2.786835 2.452220 2.452640 1.415084 1.415349 0.000000 8.847241 9.607432 1.420077 1.244841 4.738446 3.035155 1.394952 4.340569 6.973794 6.118505 3.803534 5.555968 6.770766 2.514817 9.315838 10.071605 9.274293 10.741045 10.003255 10.706661 0.000000 11.269150 12.036559 1.475927 2.750677 7.139348 5.437834 3.607950 6.764774 9.403568 8.506390 6.090381 7.933403 9.185372 4.907514 11.695794 12.444806 11.571480 13.041046 12.216892 12.930751 2.433157 0.000000 3.058708 4.553130 7.507028 7.150401 2.128497 4.433969 5.307974 3.446008 2.197928 1.092706 2.824204 3.948354 3.480936 4.127015 3.687397 4.969196 3.530544 5.902551 4.763964 5.815547 6.609824 8.913951 0.000000 5.698307 6.998138 4.955357 5.197200 2.183139 3.387329 2.944102 3.321490 4.255104 2.907989 1.085783 4.590175 4.968278 2.289423 6.160937 7.310034 5.812718 8.054476 6.734840 7.798337 4.338067 6.416876 2.768195 0.000000 5.032748 4.912015 7.085857 5.235980 3.446365 2.818861 5.276086 2.158568 3.438662 3.948198 4.438013 1.092138 2.186287 4.102015 5.693778 5.903479 6.473766 6.849823 7.345748 7.510322 5.676213 7.937642 5.039315 5.474573 0.000000 2.892303 2.369231 9.073802 7.547252 3.904395 4.700270 6.985374 3.452857 2.167758 3.434941 5.277664 2.195998 1.096430 5.612973 3.727551 3.819202 4.863648 5.023857 5.854124 5.917960 7.735288 10.125320 4.358597 6.052496 2.577650 0.000000 8.076059 9.135429 2.246786 3.223249 3.984090 3.348052 1.021324 4.252818 6.357795 5.210920 2.671376 5.661875 6.581482 2.079092 8.513488 9.482864 8.245334 10.146514 9.009190 9.926723 2.041407 3.721724 5.390967 2.734275 6.149734 7.653430 0.000000 2.871738 2.331451 11.529540 10.260682 5.997189 7.371773 9.368955 6.082326 3.827287 5.002872 7.307395 5.136839 3.900107 8.001991 2.157368 1.097711 3.444626 2.213534 3.937439 3.466170 10.291081 12.686463 5.418065 7.771350 5.623369 3.335236 9.856567 0.000000 3.053517 4.561129 9.768289 9.392921 4.531510 6.664409 7.634076 5.576981 3.530415 3.385413 5.270024 5.659392 4.771470 6.490325 2.189579 3.462938 1.096601 3.936752 2.185169 3.448213 8.898229 11.157483 2.858318 5.117563 6.661830 5.233259 7.678162 4.342331 0.000000 5.004928 4.867713 12.606874 11.445097 7.508661 8.777450 10.564118 7.638309 5.753049 6.636124 8.640262 6.871985 5.883838 9.309944 3.412956 2.176853 3.935487 1.095295 3.447652 2.181163 11.450532 13.728235 6.914507 9.012718 7.297069 5.496716 10.992503 2.556983 5.032013 0.000000 5.083593 6.227807 11.000189 10.656804 6.372692 8.171824 9.039600 7.220256 5.533312 5.490412 6.975943 7.250858 6.472751 8.025179 3.416499 3.936189 2.177752 3.448205 1.095400 2.182275 10.197953 12.311942 5.126707 6.829437 8.107141 6.798359 9.068043 5.032729 2.512953 4.352317 0.000000 5.801645 6.339900 12.353086 11.610595 7.644568 9.109506 10.403784 8.102946 6.392833 6.808302 8.484922 7.751926 6.910639 9.303722 3.882397 3.443437 3.443399 2.178706 2.177809 1.095562 11.393850 13.542393 6.783979 8.605077 8.371284 6.897577 10.631450 4.377256 4.351323 2.510208 2.509994 0.000000 12.034101 12.889334 2.053961 3.819058 7.882965 6.357705 4.298463 7.649643 10.202841 9.218682 6.728733 8.877796 10.085675 5.671009 12.437870 13.245915 12.221324 13.815294 12.843554 13.622253 3.322735 1.099343 9.526050 6.902486 8.946951 11.057771 4.169099 13.540921 11.743283 14.536691 12.861431 14.210399 0.000000 11.436048 12.144709 2.129731 2.731248 7.359989 5.529313 3.972078 6.865759 9.551221 8.733618 6.406355 7.953275 9.241202 5.162395 11.726160 12.377105 11.613243 12.888064 12.162185 12.783213 2.720910 1.103343 9.208482 6.818955 7.872240 10.141096 4.223005 12.619663 11.286236 13.512883 12.263227 13.335307 1.814870 0.000000 11.426709 12.088702 2.129815 2.734133 7.360882 5.528605 3.972984 6.865322 9.551734 8.733276 6.407707 7.949089 9.237118 5.162919 12.003395 12.731497 11.991911 13.415500 12.721442 13.408263 2.722414 1.103340 9.205476 6.820835 7.864001 10.130393 4.223187 12.885591 11.592776 14.084746 12.893420 14.073083 1.814763 1.797050 0.000000 0.6294008 0.0935439 0.0884390 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= 237 238 238 238 238 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 13203 NPrTT= 67661 LenC2= 10407 LenP2D= 32452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.07D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 234 235 235 235 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1365.41193196924 -1364.80997489577 0.601957073464 -1365.65110726967 -0.841132373896 -1365.57227174145 0.078835528217 -1365.89858375917 -0.326312017716 -1365.93563410515 -0.037050345980 -1365.94487348775 -0.009239382600 -1365.94628588056 -0.001412392816 -1365.94642419386 -0.000138313300 -1365.94643585392 -0.000011660059 -1365.94650154946 -0.000065695538 -1365.94650140581 0.000000143647 -1365.94650205522 -0.000000649405 -1365.94650215235 -0.000000097133 -1365.94650219769 -0.000000045335 -1365.94650220174 -0.000000004053 -1365.94650220195 -0.000000000212 -1365.94650220199 -0.000000000036 -1365.94650220200 -0.000000000010 -1365.94650220 19 1.361735503107e+03 -6.765219035395e+03 2.256924146873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.37555318e-01 2.64836905e+00 -1.15580400e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 8 8 7 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 -0.025060509 0.068820351 -0.122269017 0.055317461 -0.117595895 0.101186923 0.004110833 0.012045918 -0.010191122 -0.006772246 -0.053215899 0.042288890 0.000805744 0.008056301 -0.005461758 -0.001396799 0.002159207 -0.001307250 0.007954954 -0.011741034 0.007084907 -0.006547577 0.006334143 -0.003364444 -0.030979211 -0.000530097 0.012307127 -0.014176428 0.005755110 -0.003581217 -0.002877374 -0.014918427 0.012502364 -0.026052926 0.005737760 0.002714862 0.023816787 -0.008350224 0.000310872 0.004944655 -0.005012659 0.002464127 0.008080127 0.029321815 0.008486140 0.001390104 -0.010109835 0.010919584 -0.001188271 0.002979174 -0.007350459 0.001925394 -0.001293226 0.007718624 0.000361641 0.008344851 -0.004533992 0.003631534 0.010565129 0.002065845 0.018274765 0.051653271 -0.043971992 -0.001966190 0.005567152 -0.003756083 -0.000983578 -0.000271376 0.000050108 0.005471154 0.009442926 -0.008574704 0.000390749 0.000110798 -0.000237920 0.000236146 0.002276710 -0.002102436 -0.004569655 -0.003368605 0.003687303 -0.000229211 -0.002471953 -0.001155321 -0.000809899 -0.001923899 -0.005531819 0.001129681 0.000246725 0.003712051 0.000296857 0.003322540 -0.003161872 0.001717212 0.003369710 0.001019455 -0.007268361 -0.000212098 0.001940305 -0.003939991 -0.000824012 0.005292524 -0.005037571 -0.004270350 0.000799395 0.122269017 0.024499253 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1365.99004440855 -1365.99009000797 -0.000045599426 -1365.99008492655 0.000005081425 -1365.99009057608 -0.000005649533 -1365.99009066637 -0.000000090286 -1365.99009071796 -0.000000051595 -1365.99009071971 -0.000000001744 -1365.99009071982 -0.000000000109 -1365.99009071986 -0.000000000046 -1365.99009071987 -0.000000000007 -1365.99009072 10 1.360430154510e+03 -6.693215514123e+03 2.221876984492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.206317 -18.802859 -18.751379 -18.741056 -14.099666 -14.054528 -13.997120 -10.051242 -9.988941 -9.981462 -9.978412 -9.957025 -9.951879 -9.949322 -9.948530 -9.936894 -9.931451 -9.930529 -9.928266 -9.927395 -9.926878 -9.924881 -7.802724 -5.823112 -5.821692 -5.815322 -1.010594 -0.969284 -0.930325 -0.895980 -0.886501 -0.842641 -0.800215 -0.779844 -0.726526 -0.704008 -0.698178 -0.697760 -0.666537 -0.643910 -0.603411 -0.588067 -0.578843 -0.568845 -0.547584 -0.539345 -0.503569 -0.496450 -0.485557 -0.468025 -0.453059 -0.436006 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29.822324 57.408460 57.402281 57.395570 57.406173 57.406604 57.391271 57.406113 57.406332 57.398519 57.395521 57.394156 57.394563 57.399645 57.387168 57.383492 80.073118 80.073704 80.067861 105.853752 105.847902 105.844926 495.468481 1.360430154510D+03 PT3465S 2017-10-19T22:28:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O N 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 0.818408 -0.668117 -0.313707 -0.166823 -0.193479 -0.059945 -0.429560 0.232098 -0.180932 -0.165393 -0.391007 -0.282140 -0.210376 0.179262 -0.151295 -0.222693 -0.282190 -0.204520 -0.216347 -0.227486 0.235204 -0.497120 0.253942 0.274431 0.267503 0.300730 0.341286 0.280707 0.246864 0.243010 0.239465 0.239735 0.229323 0.240502 0.240662 0.00000 -14.05453 -13.99712 -10.05124 -9.98894 -9.98146 -9.97841 -9.95702 -9.95188 -9.94932 -9.94853 -9.93689 -9.93145 -9.93053 -9.92827 -9.92739 -9.92688 -9.92488 -7.80272 -5.82311 -5.82169 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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 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5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74118 1.22712 0.98103 1.00303 1.12418 0.85960 1.79331 1.79318 1.80375 0.21074 0.21031 0.20911 0.64378 0.64541 0.77597 0.37279 0.32599 0.63163 1.13286 0.85896 0.97694 1.02074 1.18307 0.99346 1.07966 0.49949 0.41094 0.43746 1.13239 0.85935 0.94833 0.88979 0.98215 1.23554 1.20029 0.19502 0.44934 0.43225 1.13255 0.85913 0.98061 0.84587 1.27665 1.06334 1.03642 0.41080 0.34482 0.25541 1.15926 0.83095 0.84321 0.68451 1.00708 1.04841 1.02354 0.08944 0.30050 0.19333 1.15978 0.83024 0.88744 0.77847 0.97228 0.92403 1.02110 0.05123 0.20183 0.22238 1.15905 0.83124 0.82122 0.71711 0.97112 1.12965 1.04716 0.13013 0.36938 0.23345 1.17441 0.81404 0.77994 0.29053 0.88456 0.86294 0.81255 0.01023 0.09773 0.02272 1.17441 0.81394 0.73828 0.59373 0.82238 0.86149 0.89206 0.00473 0.17862 0.06222 1.17427 0.81421 0.75079 0.48564 0.81287 0.87944 0.92883 0.00673 0.17518 0.19039 1.17417 0.81434 0.74057 0.47002 0.81227 0.90437 0.93273 0.07528 0.24636 0.21239 1.17435 0.81411 0.75390 0.53834 0.90637 0.81915 0.89841 0.00101 0.19185 0.20005 1.17436 0.81412 0.75400 0.51991 0.92462 0.83122 0.86405 -0.00092 0.20561 0.07654 1.17433 0.81423 0.76957 0.27752 0.85512 0.84645 0.87373 -0.01699 0.13122 0.10337 1.17450 0.81391 0.74651 0.56494 0.82850 0.84174 0.87867 0.20591 -0.00645 0.07888 1.17439 0.81408 0.75556 0.54650 0.78786 0.96185 0.86266 0.12278 0.15293 0.05872 1.17438 0.81411 0.75332 0.52843 0.81703 0.89813 0.89914 0.20129 -0.06350 0.21277 1.17443 0.81414 0.75792 0.52382 0.80204 0.90247 0.89312 0.21186 -0.04675 0.17816 1.17443 0.81416 0.75824 0.51550 0.79759 0.92499 0.87682 0.15927 0.12776 0.06023 1.17443 0.81418 0.75819 0.52989 0.79902 0.92739 0.87214 0.19149 0.08833 0.06890 1.17451 0.81432 0.79921 0.15147 0.82433 0.80289 0.84029 0.11032 0.13290 0.10272 1.17437 0.81434 0.75151 0.66729 0.72432 0.98037 0.92392 0.08659 0.20347 0.16700 0.51241 0.23066 0.51000 0.22401 0.50852 0.22279 0.50089 0.19734 0.48900 0.16994 0.50177 0.19643 0.51416 0.26069 0.51438 0.24670 0.51478 0.25048 0.51480 0.25032 0.51344 0.25593 0.51030 0.24709 0.51029 0.24679 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O N 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 0.647897 -0.593562 -0.324451 -0.205602 -0.180222 -0.048773 -0.409502 0.250343 -0.141864 -0.218351 -0.382508 -0.297557 -0.163522 0.171451 -0.127103 -0.237337 -0.235111 -0.211219 -0.209008 -0.223969 0.247034 -0.493178 0.256927 0.265983 0.268690 0.301774 0.341065 0.301804 0.225157 0.238928 0.234738 0.234883 0.230630 0.242612 0.242924 0.00000 1.11108977e-01 2.36767710e+00 -1.54306248e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2824 6.0180 -3.9221 7.1888 -126.4233 -137.5245 -125.0310 7.8762 14.4979 -3.5305 3.2363 -7.8649 4.6286 7.8762 14.4979 -3.5305 -250.1931 67.4161 5.9204 -37.7906 156.4536 4.4447 15.7045 10.4811 10.3553 0.3337 -11219.4198 -1606.5062 -748.9404 61.2792 196.7321 386.8314 -12.6280 -121.9477 -29.1296 -2427.8586 -2249.1476 -358.0632 113.0698 -50.5573 34.0131 0 -1365.9900907 5.113E-9 4.086E-5 2.4061029,-5.8473628,3.4412599,5.8557654,10.7788594,-2.6248137 C01 [X(C15H13N3O3S1)] 0.111109 2.3676771 -1.5430625 @ -0.000088963 -0.000113247 -0.000078010 0.000012045 -0.000015721 0.000015336 -0.000024061 -0.000001254 0.000022162 -0.000032655 -0.000033185 0.000085770 0.000076621 -0.000004161 -0.000021710 -0.000025986 -0.000014810 -0.000004062 -0.000020301 -0.000007078 0.000040293 -0.000003809 -0.000010042 0.000037072 0.000010798 -0.000003795 0.000005359 -0.000058885 0.000007593 -0.000005762 -0.000036788 0.000021471 -0.000025340 -0.000022710 0.000006601 -0.000005695 -0.000000173 0.000027600 -0.000016687 0.000023897 0.000012145 -0.000007045 0.000123497 0.000222522 0.000107057 -0.000051487 -0.000049527 -0.000027956 -0.000040609 -0.000046076 -0.000041257 0.000005447 0.000003530 0.000001459 0.000021976 0.000007395 0.000039819 -0.000010252 -0.000008124 -0.000023525 0.000086688 0.000035124 -0.000121238 -0.000023968 0.000002469 0.000012239 0.000024102 0.000001818 0.000004612 0.000011804 -0.000008221 0.000016236 0.000011366 -0.000005929 0.000000631 -0.000006714 -0.000016352 0.000004056 0.000005370 0.000002356 -0.000014626 0.000012048 -0.000001643 -0.000005212 0.000004016 -0.000012238 0.000015977 -0.000003780 0.000002120 -0.000001603 0.000005812 -0.000006350 0.000004284 -0.000006008 -0.000007970 0.000005741 0.000009739 0.000003339 -0.000004255 0.000002965 -0.000003437 -0.000011472 0.000008957 0.000013075 -0.000002645 302.2437999999998 AuxInfo=1/0/N:22,20,18,19,16,17,13,12,10,11,15,9,14,8,21,6,7,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,22.3/rA:35S3O1OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;;;;;s5s6;s1;s5s9;s5;s8;s9s12;s6s7s11;s1;s15;s15;s16;s17;s18s19;s3s4s7;s3;s10;s11;s12;s13;s7;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000191716 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H13N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2437999999998 0 1 AuxInfo=1/0/N:22,20,18,19,16,17,13,12,10,11,15,9,14,8,21,6,7,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,22.3/rA:35S3O1OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;;;;;s5s6;s1;s5s9;s5;s8;s9s12;s6s7s11;s1;s15;s15;s16;s17;s18s19;s3s4s7;s3;s10;s11;s12;s13;s7;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28050.inp" -scrdir="/scratch/" chk=000191716-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 000191716 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 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| 0.000220 0.000040 0.125928 0.029294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.604065e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1744.9182311342 254 592 254 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2437999999998 AuxInfo=1/0/N:22,20,18,19,16,17,13,12,10,11,15,9,14,8,21,6,7,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,22.3/rA:35S3O1OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;;;;;s5s6;s1;s5s9;s5;s8;s9s12;s6s7s11;s1;s15;s15;s16;s17;s18s19;s3s4s7;s3;s10;s11;s12;s13;s7;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.672125 0.000000 9.980171 10.851938 0.000000 9.047433 9.606072 2.359535 0.000000 4.152093 5.159492 5.829081 5.115372 0.000000 6.043328 6.633542 4.388123 3.008412 2.306361 0.000000 7.737040 8.650118 2.245272 2.390655 3.585225 2.457714 0.000000 4.699733 5.285598 5.639137 4.366193 1.445315 1.360248 3.534600 0.000000 1.910378 2.805504 8.151938 7.139347 2.374014 4.133953 5.921812 2.791107 0.000000 2.868079 4.096872 7.168261 6.495855 1.388172 3.613466 4.924337 2.474031 1.385239 0.000000 5.405766 6.520660 4.694332 4.467365 1.395641 2.325122 2.483818 2.279779 3.729838 2.539575 0.000000 4.161083 4.330546 6.915137 5.356518 2.465437 2.527387 4.899260 1.420116 2.428600 2.856649 3.614401 0.000000 2.846808 2.950112 8.077331 6.686533 2.810395 3.748533 5.947121 2.438408 1.422294 2.469584 4.181621 1.398086 0.000000 6.370622 7.251692 3.619259 3.059842 2.231880 1.384118 1.400960 2.181063 4.532708 3.605329 1.414920 3.583769 4.560761 0.000000 1.921345 2.815079 10.411025 9.534792 4.783270 6.616739 8.210161 5.343859 2.882635 3.604827 5.931220 4.870385 3.690996 6.894402 0.000000 2.828862 2.928861 11.239354 10.147813 5.738344 7.276459 9.079347 6.015303 3.746473 4.701366 6.953947 5.285325 4.108000 7.750343 1.402311 0.000000 2.906528 4.139767 10.235207 9.646376 4.894983 6.862530 8.089687 5.712827 3.551995 3.768884 5.795341 5.563351 4.581506 6.884896 1.406005 2.469990 0.000000 4.159920 4.329149 11.860038 10.827365 6.648612 8.095254 9.776271 6.929972 4.925169 5.709103 7.750283 6.287447 5.260739 8.519034 2.416625 1.414629 2.840207 0.000000 4.213842 5.221192 10.920341 10.363205 5.941928 7.729101 8.871812 6.672232 4.781186 4.975521 6.738033 6.523096 5.637587 7.746299 2.419727 2.840811 1.415698 2.455801 0.000000 4.706317 5.294841 11.708145 10.925997 6.734687 8.299096 9.678393 7.220869 5.350683 5.821433 7.652259 6.839668 5.922456 8.514700 2.786834 2.452220 2.452640 1.415084 1.415349 0.000000 8.847241 9.607432 1.420076 1.244841 4.738446 3.035155 1.394952 4.340569 6.973793 6.118505 3.803534 5.555968 6.770766 2.514816 9.315838 10.071606 9.274293 10.741045 10.003256 10.706661 0.000000 11.269151 12.036559 1.475927 2.750677 7.139348 5.437834 3.607951 6.764774 9.403568 8.506390 6.090382 7.933404 9.185373 4.907514 11.695794 12.444806 11.571480 13.041047 12.216893 12.930751 2.433157 0.000000 3.058708 4.553130 7.507027 7.150401 2.128497 4.433969 5.307974 3.446008 2.197928 1.092706 2.824203 3.948355 3.480936 4.127015 3.687398 4.969196 3.530544 5.902551 4.763965 5.815547 6.609823 8.913951 0.000000 5.698308 6.998137 4.955358 5.197201 2.183139 3.387330 2.944102 3.321489 4.255104 2.907988 1.085783 4.590176 4.968278 2.289423 6.160936 7.310034 5.812717 8.054476 6.734840 7.798336 4.338067 6.416876 2.768194 0.000000 5.032749 4.912014 7.085857 5.235980 3.446365 2.818860 5.276087 2.158568 3.438662 3.948198 4.438013 1.092137 2.186287 4.102016 5.693778 5.903479 6.473766 6.849823 7.345749 7.510321 5.676213 7.937642 5.039315 5.474573 0.000000 2.892303 2.369231 9.073803 7.547253 3.904396 4.700271 6.985375 3.452858 2.167759 3.434942 5.277665 2.195998 1.096430 5.612974 3.727551 3.819202 4.863648 5.023857 5.854125 5.917959 7.735288 10.125321 4.358598 6.052497 2.577650 0.000000 8.076059 9.135428 2.246787 3.223249 3.984090 3.348052 1.021324 4.252817 6.357795 5.210919 2.671376 5.661876 6.581482 2.079091 8.513488 9.482864 8.245333 10.146513 9.009190 9.926722 2.041407 3.721725 5.390967 2.734274 6.149734 7.653431 0.000000 2.871738 2.331452 11.529540 10.260682 5.997189 7.371773 9.368955 6.082326 3.827288 5.002873 7.307396 5.136839 3.900107 8.001992 2.157369 1.097711 3.444626 2.213533 3.937439 3.466170 10.291082 12.686464 5.418066 7.771350 5.623369 3.335236 9.856567 0.000000 3.053517 4.561129 9.768289 9.392921 4.531510 6.664409 7.634076 5.576981 3.530416 3.385414 5.270024 5.659392 4.771470 6.490325 2.189578 3.462937 1.096600 3.936751 2.185169 3.448213 8.898229 11.157484 2.858319 5.117563 6.661830 5.233259 7.678161 4.342331 0.000000 5.004928 4.867713 12.606874 11.445097 7.508661 8.777449 10.564118 7.638309 5.753049 6.636124 8.640262 6.871985 5.883838 9.309945 3.412956 2.176853 3.935487 1.095295 3.447652 2.181163 11.450532 13.728236 6.914508 9.012718 7.297069 5.496715 10.992503 2.556983 5.032013 0.000000 5.083593 6.227807 11.000189 10.656805 6.372691 8.171824 9.039600 7.220256 5.533312 5.490413 6.975942 7.250858 6.472751 8.025179 3.416498 3.936190 2.177751 3.448205 1.095399 2.182276 10.197953 12.311943 5.126707 6.829436 8.107141 6.798360 9.068043 5.032729 2.512952 4.352317 0.000000 5.801645 6.339900 12.353086 11.610596 7.644568 9.109506 10.403785 8.102946 6.392834 6.808302 8.484922 7.751926 6.910639 9.303723 3.882397 3.443438 3.443399 2.178707 2.177809 1.095563 11.393851 13.542394 6.783979 8.605077 8.371285 6.897578 10.631450 4.377256 4.351323 2.510209 2.509994 0.000000 12.034101 12.889333 2.053961 3.819057 7.882965 6.357704 4.298463 7.649642 10.202840 9.218681 6.728733 8.877796 10.085676 5.671008 12.437870 13.245915 12.221324 13.815294 12.843554 13.622252 3.322735 1.099343 9.526050 6.902486 8.946951 11.057771 4.169099 13.540921 11.743283 14.536691 12.861431 14.210400 0.000000 11.436048 12.144708 2.129730 2.731247 7.359989 5.529313 3.972078 6.865758 9.551221 8.733618 6.406355 7.953275 9.241202 5.162395 11.726160 12.377105 11.613243 12.888064 12.162185 12.783212 2.720910 1.103344 9.208482 6.818955 7.872240 10.141096 4.223006 12.619663 11.286236 13.512883 12.263227 13.335307 1.814870 0.000000 11.426710 12.088701 2.129815 2.734133 7.360883 5.528606 3.972984 6.865321 9.551733 8.733275 6.407707 7.949089 9.237119 5.162919 12.003395 12.731497 11.991912 13.415500 12.721443 13.408263 2.722414 1.103340 9.205476 6.820836 7.864001 10.130394 4.223187 12.885591 11.592776 14.084746 12.893420 14.073083 1.814763 1.797051 0.000000 C15H13N3O3S 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 0 302.2437999999998 AuxInfo=1/0/N:22,20,18,19,16,17,13,12,10,11,15,9,14,8,21,6,7,5,4,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1,22.3/rA:35S3O1OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;;;;;s5s6;s1;s5s9;s5;s8;s9s12;s6s7s11;s1;s15;s15;s16;s17;s18s19;s3s4s7;s3;s10;s11;s12;s13;s7;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6294008 0.0935438 0.0884390 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= 13203 NPrTT= 67661 LenC2= 10407 LenP2D= 32452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.07D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 234 235 235 235 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1365.41074594576 -1364.16037732169 1.250368624065 -1365.28938513870 -1.129007817004 -1365.06514275941 0.224242379287 -1365.96717993022 -0.902037170815 -1365.98316204502 -0.015982114791 -1365.98732653975 -0.004164494733 -1365.98943468037 -0.002108140618 -1365.99008561539 -0.000650935027 -1365.99014190344 -0.000056288048 -1365.99014377715 -0.000001873711 -1365.99006121680 0.000082560352 -1365.99006108897 0.000000127833 -1365.99006140189 -0.000000312919 -1365.99006161642 -0.000000214530 -1365.99006170063 -0.000000084215 -1365.99006170316 -0.000000002524 -1365.99006170336 -0.000000000204 -1365.99006170336 0.000000000002 -1365.99006170332 0.000000000034 -1365.99006170 20 1.360430251986e+03 -6.693215611014e+03 2.221877066191e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916497. IVT= 215632 IEndB= 215632 NGot= 939524096 MDV= 414898160 LenX= 414898160 LenY= 414833203 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711546. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 7.40D+02 1.68D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 2.02D+02 2.45D+00. 105 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 1.05D+00 1.64D-01. 105 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 9.07D-04 3.52D-03. 94 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.88D-07 3.98D-05. 20 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 2.37D-11 6.59D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 3.89D-15 5.74D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 537 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.747 -12.894 184.353 17.557 -25.715 164.456 555.461 -70.545 393.696 47.394 -110.716 375.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2811.600S 2017-10-19T22:40:19.000+02:00 -88.20632 -18.80286 -18.75138 -18.74105 -14.09967 -14.05453 -13.99712 -10.05124 -9.98894 -9.98146 -9.97841 -9.95702 -9.95187 -9.94932 -9.94853 -9.93689 -9.93145 -9.93053 -9.92827 -9.92739 -9.92688 -9.92488 -7.80273 -5.82311 -5.82169 -5.81532 -1.01059 -0.96928 -0.93032 -0.89598 -0.88650 -0.84264 -0.80021 -0.77984 -0.72652 -0.70401 -0.69818 -0.69776 -0.66654 -0.64391 -0.60341 -0.58807 -0.57884 -0.56884 -0.54758 -0.53934 -0.50357 -0.49645 -0.48556 -0.46802 -0.45306 -0.43601 -0.43469 -0.42929 -0.42631 -0.42428 -0.42287 -0.41431 -0.39792 -0.39625 -0.39324 -0.37724 -0.37647 -0.36757 -0.35458 -0.34550 -0.33676 -0.33257 -0.32402 -0.32112 -0.31395 -0.30191 -0.28037 -0.25170 -0.24895 -0.24738 -0.24274 -0.21921 -0.21698 -0.21360 -0.19932 -0.19783 -0.08416 -0.06659 -0.05956 -0.05621 -0.03795 -0.02553 -0.01795 -0.00993 0.03377 0.03756 0.05124 0.06619 0.07337 0.08397 0.09035 0.09858 0.10218 0.10752 0.11710 0.11801 0.12555 0.13554 0.14214 0.14600 0.15753 0.16923 0.17420 0.17474 0.18071 0.19449 0.19712 0.20291 0.20827 0.22047 0.22492 0.22776 0.23918 0.24769 0.25162 0.25636 0.25980 0.26618 0.27237 0.27389 0.27962 0.29198 0.29438 0.29958 0.30167 0.30945 0.31392 0.31851 0.32787 0.33094 0.34241 0.34426 0.35153 0.35263 0.36166 0.36341 0.37261 0.37316 0.38277 0.38749 0.39288 0.39606 0.41006 0.41472 0.42022 0.42618 0.43671 0.44347 0.45113 0.45363 0.45464 0.47146 0.48171 0.48914 0.50599 0.52626 0.53205 0.54200 0.55529 0.55698 0.56951 0.57428 0.58302 0.58881 0.59820 0.60667 0.61742 0.61990 0.63283 0.64871 0.65548 0.67238 0.68599 0.69919 0.70842 0.71119 0.71690 0.74528 0.76218 0.77664 0.79067 0.80591 0.81027 0.82047 0.83335 0.83712 0.84985 0.87223 0.88483 0.89732 0.90188 0.90862 0.91849 0.93776 0.95962 0.97428 0.98535 0.99746 1.01390 1.03613 1.04382 1.04508 1.05584 1.07278 1.10921 1.11453 1.13405 1.15014 1.19358 1.23660 1.24216 1.27557 1.28869 1.29482 1.35732 1.41266 1.44168 1.46155 1.52107 1.56216 1.65253 1.68867 5.06672 5.12979 5.14608 7.51868 22.25466 22.29900 22.38002 22.41253 22.48522 22.50588 22.51996 22.53288 22.57054 22.61131 22.62594 22.64867 22.66801 22.72583 22.75847 31.42894 31.47154 31.57269 41.45380 41.50331 41.53207 191.78334 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O N 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 0.647861 -0.593570 -0.324466 -0.205678 -0.180204 -0.048825 -0.409619 0.250326 -0.141827 -0.218373 -0.382598 -0.297548 -0.163527 0.171607 -0.126990 -0.237331 -0.235184 -0.211228 -0.209021 -0.223986 0.247203 -0.493205 0.256915 0.266024 0.268689 0.301778 0.341073 0.301809 0.225158 0.238934 0.234738 0.234892 0.230631 0.242618 0.242926 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 O O O N N N C C C C C C C C C C C C C C C 0.647861 -0.593570 -0.324466 -0.205678 -0.180204 -0.048825 -0.068546 0.250326 -0.141827 0.038542 -0.116574 -0.028859 0.138251 0.171607 -0.126990 0.064477 -0.010027 0.027706 0.025717 0.010906 0.247203 0.222970 0.00000 -1.78703222e-02 2.38726347e+00 -1.51651630e+00 3.48747450e+02 -1.28943194e+01 1.84352929e+02 1.75570770e+01 -2.57154875e+01 1.64455589e+02 -7.5160 -2.5682 -0.7670 0.0014 0.0018 0.0018 7.2180 19.5466 29.1196 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.4881 19.5199 29.0700 40.6356 46.6652 69.4513 70.6954 105.0653 141.5893 152.0810 178.8794 182.7293 201.9589 215.5905 242.8890 270.3328 295.0090 317.4718 344.3916 368.4795 398.7123 405.7657 421.3948 428.2594 480.3405 500.9371 581.6091 586.6929 605.0915 613.1689 647.2657 648.2203 659.7904 660.7767 692.3388 699.1714 716.0207 724.8064 735.3440 757.8212 798.1391 811.2470 826.3660 834.7394 853.4592 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