Gaussian 09 GINC-KIMIK2025 CBGUSER 000259371 EM64L-G09RevD.01 21-Feb-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 270.24169999999987 0 1 AuxInfo=1/0/N:13,11,20,18,19,15,14,16,17,12,9,8,6,10,7,5,4,2,3,1/E:(4,5)(8,9)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35SO1O1NC3C3C3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s5;s1;s6;s7;s8;s9;s12s14;s10;s10;s16;s17;s18s19;s9;s11;s11;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6332.inp" -scrdir="/scratch/" chk=000259371.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 000259371 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 2 3 4 10 5 6 7 9 8 11 8 12 13 14 21 16 17 22 23 24 15 25 26 27 28 15 29 30 18 31 19 32 20 33 20 34 35 1.4425 1.4452 1.7334 1.727 1.4257 1.4422 1.4319 1.4022 1.3798 1.4769 1.4544 1.4006 1.4784 1.3899 1.0926 1.3992 1.3986 1.0992 1.1011 1.1087 1.3908 1.0871 1.0976 1.1002 1.1008 1.4119 1.0894 1.0878 1.3972 1.0967 1.3983 1.0951 1.3998 1.0892 1.399 1.0895 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 1 1 5 4 4 7 4 4 8 5 5 8 6 6 7 5 5 14 1 1 16 6 6 6 22 22 23 7 7 15 8 8 8 26 26 27 9 9 15 12 12 14 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 10 4 10 10 5 6 6 7 9 9 8 11 11 8 12 12 7 13 13 14 21 21 16 17 17 22 23 24 23 24 24 15 25 25 26 27 28 27 28 28 15 29 29 14 30 30 18 31 31 19 32 32 20 33 33 20 34 34 19 35 35 120.4598 106.2798 109.8014 107.3411 109.0644 102.3062 126.4373 126.5998 106.9611 108.0614 130.1122 121.8256 109.7678 120.5961 129.6354 107.3744 119.4521 133.1734 107.8165 127.9059 124.2773 117.2616 121.1657 121.5513 119.7511 120.1028 120.1417 112.0982 111.118 112.286 107.1063 107.6922 106.2104 118.683 120.0491 121.2677 112.5808 111.0256 110.8706 107.4393 107.3732 107.3094 121.5947 119.446 118.9583 121.1789 119.8764 118.9436 119.9917 120.0771 119.9298 119.9335 120.4371 119.629 119.8403 120.0528 120.1066 119.882 119.9644 120.1535 120.2098 119.8887 119.9014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2 2 3 3 10 10 2 2 3 3 4 4 1 1 6 6 1 1 5 5 4 4 9 9 4 4 7 7 4 4 11 11 4 4 4 8 8 8 5 5 12 12 5 5 8 8 6 6 6 7 7 7 5 5 21 21 1 1 17 17 1 1 16 16 7 7 25 25 9 9 29 29 10 10 31 31 10 10 32 32 16 16 33 33 17 17 34 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 6 5 6 5 6 16 17 16 17 16 17 7 9 7 9 8 11 8 11 8 12 8 12 14 21 14 21 7 13 7 13 22 23 24 22 23 24 6 13 6 13 15 25 15 25 26 27 28 26 27 28 15 29 15 29 18 31 18 31 19 32 19 32 14 30 14 30 12 30 12 30 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 35 -12.0989 167.3405 -142.223 37.2164 103.0466 -77.5141 -137.8735 41.3702 -3.8873 175.3565 109.576 -71.1802 -179.0797 0.6085 1.3909 -178.921 179.1939 -0.5282 -1.2777 179.0002 -1.0141 179.073 179.2666 -0.6462 -179.0162 2.6395 0.6349 -177.7095 0.6493 -179.5297 -179.6613 0.1597 76.4915 -163.6975 -44.9 -103.1689 16.6421 135.4396 0.2249 -179.6042 -179.8791 0.2918 0.1256 179.9846 -179.7604 0.0986 0.1919 120.6946 -120.1165 179.9857 -59.5116 59.6773 -0.1276 -179.7527 178.21 -1.4151 179.5833 0.0139 0.3399 -179.2295 -179.6047 0.1526 -0.3639 179.3934 0.3722 179.9825 -179.4851 0.1253 -0.3806 -179.9946 179.2463 -0.3677 -0.1003 -179.8904 179.4698 -0.3204 0.1486 -179.9272 -179.6107 0.3135 -0.1147 179.9945 179.6754 -0.2154 0.0905 179.9812 -179.8336 0.0572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60495 LenC2= 10807 LenP2D= 34631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.42D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00442 0.00550 0.00895 0.01126 0.01476 0.01657 0.01729 0.01816 0.01925 0.02014 0.02082 0.02085 0.02098 0.02103 0.02104 0.02108 0.02110 0.02119 0.02123 0.02124 0.02149 0.02159 0.02181 0.02369 0.03465 0.07160 0.07273 0.07333 0.07430 0.07676 0.10428 0.11486 0.12569 0.15194 0.15781 0.15963 0.15993 0.15996 0.16000 0.16000 0.16002 0.16006 0.16008 0.16019 0.16027 0.16045 0.16125 0.16174 0.16333 0.17675 0.19810 0.21937 0.22003 0.22034 0.22474 0.23070 0.23987 0.24419 0.24707 0.24909 0.25042 0.26385 0.28498 0.32862 0.33551 0.33614 0.33711 0.33794 0.33962 0.34050 0.34197 0.34368 0.34609 0.34705 0.34870 0.34881 0.34902 0.34953 0.35078 0.35129 0.35302 0.38306 0.40452 0.41517 0.41695 0.42087 0.42504 0.43682 0.44234 0.45184 0.45787 0.46131 0.46433 0.46513 0.46666 0.47632 0.49740 0.98327 RFO step: Lambda=-6.80161048D-08. 1 2 0.00107252 0.00000059 0.00000059 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.07484 3.08525 3.81685 3.57343 2.70767 2.70672 2.71000 2.65887 2.63758 2.83739 2.76836 2.66771 2.84046 2.67776 2.06350 2.65132 2.65310 2.08873 2.08240 2.09164 2.67541 2.07094 2.08347 2.09236 2.09283 2.68133 2.06998 2.07058 2.67307 2.06921 2.67229 2.06755 2.67308 2.06893 2.67527 2.06890 2.06983 2.10401 1.86105 1.88417 1.97011 1.87185 1.73549 2.02817 2.02672 1.88167 1.87519 2.27398 2.13112 1.90862 2.10885 2.26340 1.87720 2.08960 2.31563 1.87451 2.23165 2.17563 2.04764 2.11943 2.11580 2.04939 2.06603 2.16673 1.94560 1.92686 1.94270 1.88385 1.88313 1.87919 2.06999 2.10925 2.10390 1.95941 1.94573 1.92968 1.88256 1.87682 1.86564 2.11762 2.07921 2.08635 2.10968 2.08945 2.08404 2.05089 2.09916 2.13305 2.04980 2.11385 2.11952 2.09714 2.08697 2.09907 2.09774 2.08681 2.09863 2.10402 2.08990 2.08926 0.53331 2.77423 -1.81546 0.42546 2.48935 -1.55292 -2.32226 0.77241 -0.03051 3.06417 2.02312 -1.16539 2.42228 -0.80137 0.11245 -3.11120 -2.42586 0.78205 -0.11524 3.09266 -0.06941 3.03536 -3.13713 -0.03236 -3.04718 0.12091 0.00197 -3.11312 0.07105 -3.01552 3.13864 0.05207 0.84810 2.94180 -1.25543 -2.21217 -0.11846 1.96749 -0.00051 3.08827 -3.09861 -0.00983 0.04034 -3.09124 3.13418 0.00260 -0.05405 2.06048 -2.14993 -3.13179 -1.01727 1.05550 0.01952 -3.12601 3.13468 -0.01085 3.09665 -0.03157 0.00494 -3.12328 -3.10141 0.03571 -0.01014 3.12698 -0.01961 3.12827 3.11200 -0.02331 -0.01094 3.12439 3.13460 -0.01325 0.00300 -3.13565 3.13095 -0.00771 0.00741 -3.13763 -3.12969 0.00846 -0.00537 3.14048 3.13326 -0.00407 -0.00001 3.13732 -3.13814 -0.00080 0.00000 0.00004 -0.00008 -0.00001 0.00001 -0.00005 0.00002 0.00002 0.00003 -0.00001 -0.00004 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00006 0.00003 -0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00013 -0.00061 0.00032 -0.00006 -0.00005 0.00005 0.00006 0.00000 -0.00008 -0.00005 0.00003 -0.00002 -0.00005 0.00000 -0.00002 -0.00006 0.00001 0.00001 0.00002 -0.00005 0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00005 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00015 0.00005 -0.00004 -0.00016 0.00010 -0.00016 0.00030 0.00026 0.00008 -0.00006 0.00010 -0.00003 -0.00005 0.00010 -0.00006 0.00000 -0.00004 0.00003 0.00002 -0.00002 -0.00001 0.00004 -0.00006 0.00003 -0.00001 -0.00011 0.00012 0.00017 0.00001 0.00008 -0.00003 -0.00008 -0.00017 0.00005 -0.00004 -0.00001 0.00005 0.00003 0.00005 -0.00006 -0.00004 -0.00003 0.00000 0.00004 -0.00004 -0.00002 0.00001 0.00001 -0.00007 0.00007 -0.00001 -0.00007 0.00009 -0.00003 -0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00013 0.00057 -0.00025 0.00045 -0.00022 0.00048 -0.00021 -0.00017 0.00002 0.00006 -0.00019 -0.00015 0.00079 0.00085 0.00006 0.00012 -0.00083 -0.00068 -0.00008 0.00007 -0.00002 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0.00000 -0.00031 0.00035 -0.00046 0.00020 -0.00038 0.00028 -0.00110 -0.00122 -0.00098 -0.00109 -0.00121 -0.00133 0.00079 0.00071 0.00014 0.00006 -0.00082 -0.00044 -0.00008 0.00030 -0.00015 -0.00009 -0.00009 -0.00004 0.00009 0.00014 0.00000 0.00005 -0.00002 0.00025 -0.00042 -0.00015 0.00051 0.00055 0.00045 0.00096 0.00100 0.00090 0.00010 -0.00015 0.00004 -0.00022 0.00004 0.00004 0.00011 0.00011 0.00068 0.00067 0.00069 0.00099 0.00098 0.00100 0.00002 -0.00004 -0.00003 -0.00009 0.00004 -0.00001 0.00017 0.00012 0.00003 -0.00003 -0.00010 -0.00015 -0.00002 0.00006 -0.00001 0.00006 -0.00001 -0.00009 0.00005 -0.00002 -0.00015 -0.00005 -0.00009 0.00001 -0.00001 0.00002 0.00005 0.00008 0.00005 0.00008 -0.00005 -0.00002 0.00003 0.00000 0.00000 -0.00003 3.07469 3.08512 3.81588 3.57369 2.70763 2.70660 2.71007 2.65894 2.63764 2.83732 2.76823 2.66777 2.84044 2.67768 2.06349 2.65127 2.65306 2.08876 2.08239 2.09166 2.67530 2.07094 2.08347 2.09234 2.09284 2.68137 2.06998 2.07058 2.67309 2.06921 2.67233 2.06754 2.67310 2.06892 2.67526 2.06889 2.06983 2.10412 1.86122 1.88410 1.96993 1.87190 1.73535 2.02853 2.02690 1.88175 1.87510 2.27414 2.13105 1.90858 2.10904 2.26323 1.87723 2.08957 2.31562 1.87452 2.23165 2.17562 2.04769 2.11938 2.11581 2.04941 2.06590 2.16684 1.94572 1.92683 1.94278 1.88384 1.88308 1.87909 2.07004 2.10917 2.10394 1.95947 1.94573 1.92973 1.88253 1.87676 1.86563 2.11764 2.07923 2.08631 2.10965 2.08949 2.08402 2.05085 2.09922 2.13304 2.04973 2.11393 2.11951 2.09712 2.08701 2.09906 2.09774 2.08682 2.09862 2.10405 2.08987 2.08926 0.53300 2.77458 -1.81591 0.42566 2.48896 -1.55264 -2.32337 0.77119 -0.03148 3.06308 2.02190 -1.16672 2.42306 -0.80066 0.11259 -3.11113 -2.42667 0.78161 -0.11532 3.09296 -0.06956 3.03527 -3.13722 -0.03239 -3.04710 0.12105 0.00197 -3.11307 0.07103 -3.01527 3.13822 0.05192 0.84861 2.94235 -1.25498 -2.21121 -0.11747 1.96839 -0.00041 3.08811 -3.09857 -0.01005 0.04038 -3.09120 3.13429 0.00271 -0.05337 2.06115 -2.14924 -3.13080 -1.01629 1.05651 0.01955 -3.12605 3.13465 -0.01095 3.09670 -0.03158 0.00512 -3.12316 -3.10138 0.03568 -0.01024 3.12682 -0.01963 3.12832 3.11199 -0.02325 -0.01096 3.12430 3.13466 -0.01328 0.00286 -3.13570 3.13086 -0.00770 0.00740 -3.13760 -3.12964 0.00854 -0.00532 3.14055 3.13322 -0.00409 0.00002 3.13733 -3.13814 -0.00083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000013 0.005052 0.001073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.252344e-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 1 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 2 3 4 10 5 6 7 9 8 11 8 12 13 14 21 16 17 22 23 24 15 25 26 27 28 15 29 30 18 31 19 32 20 33 20 34 35 1.6271 1.6326 2.0198 1.891 1.4328 1.4323 1.4341 1.407 1.3957 1.5015 1.465 1.4117 1.5031 1.417 1.092 1.403 1.404 1.1053 1.102 1.1068 1.4158 1.0959 1.1025 1.1072 1.1075 1.4189 1.0954 1.0957 1.4145 1.095 1.4141 1.0941 1.4145 1.0948 1.4157 1.0948 1.0953 -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 A60 A61 A62 A63 2 2 2 3 3 4 1 1 5 4 4 7 4 4 8 5 5 8 6 6 7 5 5 14 1 1 16 6 6 6 22 22 23 7 7 15 8 8 8 26 26 27 9 9 15 12 12 14 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 10 4 10 10 5 6 6 7 9 9 8 11 11 8 12 12 7 13 13 14 21 21 16 17 17 22 23 24 23 24 24 15 25 25 26 27 28 27 28 28 15 29 29 14 30 30 18 31 31 19 32 32 20 33 33 20 34 34 19 35 35 120.5511 106.6301 107.9548 112.8792 107.2491 99.4362 116.2056 116.1224 107.8119 107.4402 130.2897 122.1044 109.3557 120.8284 129.6832 107.5555 119.725 132.6757 107.4016 127.8643 124.6546 117.3211 121.4345 121.2265 117.4213 118.3747 124.1444 111.4749 110.401 111.3087 107.9367 107.8954 107.6697 118.6015 120.8512 120.5448 112.266 111.4819 110.5626 107.8628 107.534 106.8931 121.3307 119.1301 119.5388 120.8756 119.7167 119.4066 117.5075 120.273 122.2149 117.445 121.1147 121.4397 120.1573 119.5744 120.2681 120.1917 119.5656 120.2424 120.5515 119.7425 119.7056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2 2 3 3 10 10 2 2 3 3 4 4 1 1 6 6 1 1 5 5 4 4 9 9 4 4 7 7 4 4 11 11 4 4 4 8 8 8 5 5 12 12 5 5 8 8 6 6 6 7 7 7 5 5 21 21 1 1 17 17 1 1 16 16 7 7 25 25 9 9 29 29 10 10 31 31 10 10 32 32 16 16 33 33 17 17 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 6 5 6 5 6 16 17 16 17 16 17 7 9 7 9 8 11 8 11 8 12 8 12 14 21 14 21 7 13 7 13 22 23 24 22 23 24 6 13 6 13 15 25 15 25 26 27 28 26 27 28 15 29 15 29 18 31 18 31 19 32 19 32 14 30 14 30 12 30 12 30 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 30.5566 158.9517 -104.018 24.3771 142.629 -88.976 -133.0559 44.2559 -1.748 175.5639 115.916 -66.7722 138.7862 -45.915 6.4428 -178.2584 -138.9913 44.8082 -6.603 177.1964 -3.977 173.9135 -179.7445 -1.854 -174.5908 6.9275 0.1129 -178.3689 4.0708 -172.7763 179.8306 2.9835 48.5924 168.5528 -71.9307 -126.7479 -6.7875 112.729 -0.0295 176.9447 -177.5376 -0.5633 2.3112 -177.1149 179.5751 0.149 -3.0967 118.0567 -123.1821 -179.4386 -58.2853 60.4759 1.1186 -179.107 179.6037 -0.6218 177.4253 -1.8086 0.2832 -178.9506 -177.6976 2.0458 -0.5809 179.1625 -1.1236 179.2364 178.3044 -1.3356 -0.6269 179.0142 179.5996 -0.7593 0.172 -179.6596 179.3899 -0.4417 0.4245 -179.7729 -179.318 0.4846 -0.3077 179.9361 179.5228 -0.2334 -0.0007 179.7555 -179.802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.24169999999987 AuxInfo=1/0/N:13,11,20,18,19,15,14,16,17,12,9,8,6,10,7,5,4,2,3,1/E:(4,5)(8,9)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35SO1O1NC3C3C3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s5;s1;s6;s7;s8;s9;s12s14;s10;s10;s16;s17;s18s19;s9;s11;s11;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.442525 0.000000 1.445196 2.506614 0.000000 1.733403 2.547053 2.566441 0.000000 2.823628 3.005772 3.845199 1.425687 0.000000 2.839999 3.920752 3.137577 1.442192 2.304806 0.000000 3.999980 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209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74090 1.22758 0.97503 1.00605 1.15099 0.39338 1.79834 1.80109 1.79977 0.20868 0.20679 0.20840 0.73162 0.76879 0.74352 0.46232 0.18077 0.44757 1.13252 0.85903 0.95765 1.02599 1.23021 1.04077 1.14598 0.43950 0.31466 0.38724 1.13252 0.85903 0.95774 1.02069 1.22179 1.02146 1.17401 0.44012 0.29959 0.41027 1.15926 0.83084 0.80644 0.86769 0.97547 0.99826 1.09438 0.27057 0.27464 0.40211 1.17433 0.81384 0.76018 0.29798 0.81736 0.89767 0.87383 0.01707 -0.02226 0.09999 1.17438 0.81396 0.75830 0.29379 0.90715 0.82268 0.82902 0.03448 -0.03392 0.11025 1.17430 0.81382 0.75258 0.42866 0.89458 0.90105 0.83880 -0.02728 -0.05359 0.08298 1.17426 0.81390 0.74412 0.39133 0.88293 0.89022 0.85601 0.04173 -0.06541 0.12448 1.17430 0.81405 0.74892 0.53306 0.91002 0.88890 0.84990 0.12421 0.07388 0.20967 1.17422 0.81389 0.75078 0.49756 0.87184 0.94280 0.86582 0.05471 0.02087 0.05443 1.17410 0.81431 0.71734 0.73128 0.92066 0.89443 0.95341 0.20141 0.18334 0.24250 1.17432 0.81401 0.74920 0.54379 0.89263 0.91001 0.83870 0.16393 0.10235 0.23133 1.17414 0.81431 0.72270 0.70950 0.92445 0.91618 0.91547 0.22316 0.20880 0.20436 1.17437 0.81412 0.75225 0.53407 0.87879 0.91871 0.82625 0.03181 0.15323 0.16019 1.17437 0.81413 0.75299 0.51598 0.89468 0.90573 0.82522 0.15769 0.05586 0.15162 1.17437 0.81402 0.75542 0.54366 0.85139 0.91908 0.85105 0.03884 0.18939 0.13575 1.17437 0.81401 0.75681 0.52731 0.88246 0.90222 0.83553 0.15311 0.10229 0.06601 1.17438 0.81412 0.75715 0.51711 0.87424 0.90942 0.83880 0.15293 0.07931 0.09400 1.17439 0.81412 0.75804 0.51523 0.85661 0.91906 0.84508 0.04344 0.14118 0.14194 1.17442 0.81412 0.76074 0.52663 0.87044 0.89109 0.84809 0.14815 0.00615 0.17815 0.50950 0.19398 0.51149 0.24393 0.51000 0.25388 0.50003 0.20931 0.51984 0.23792 0.51344 0.26331 0.51070 0.25450 0.51040 0.25286 0.51887 0.25419 0.52009 0.25476 0.50778 0.20367 0.51045 0.21526 0.51647 0.23618 0.51600 0.23650 0.51639 0.23917 -2.5574 0.5155 5.1622 5.7840 -107.7916 -115.8857 -134.5983 -0.0788 -6.4174 1.5403 11.6336 3.5395 -15.1731 -0.0788 -6.4174 1.5403 -29.9170 -22.1921 70.7515 8.0490 0.2631 67.8980 4.4834 -11.0362 25.0948 11.2373 -4287.6215 -1684.9370 -1224.4943 37.2235 -113.3657 109.4285 -43.7798 -80.9570 -75.1913 -982.4369 -914.9618 -510.4737 -41.7524 -48.9211 81.6447 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 0 270.24169999999987 AuxInfo=1/0/N:13,11,20,18,19,15,14,16,17,12,9,8,6,10,7,5,4,2,3,1/E:(4,5)(8,9)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35SO1O1NC3C3C3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s5;s1;s6;s7;s8;s9;s12s14;s10;s10;s16;s17;s18s19;s9;s11;s11;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627134 0.000000 1.632644 2.830858 0.000000 2.019790 2.933980 3.051101 0.000000 2.947636 3.217862 3.957055 1.432840 0.000000 2.945958 4.187741 3.344393 1.432334 2.315207 0.000000 4.058782 4.559654 4.709075 2.311120 1.434071 2.305908 0.000000 4.047084 5.022529 4.389109 2.307568 2.338805 1.395747 1.464954 0.000000 3.491753 3.051108 4.680488 2.576829 1.407013 3.697331 2.486156 3.685731 0.000000 1.890975 2.849622 2.841169 2.984578 4.209589 3.716463 5.294635 5.041478 4.765543 0.000000 3.344876 4.878262 3.348649 2.551526 3.742577 1.501482 3.784012 2.622772 5.069397 3.544030 0.000000 5.290740 5.509984 5.943099 3.643581 2.461106 3.697931 1.411690 2.634886 2.882282 6.600991 5.149326 0.000000 5.427733 6.492870 5.520965 3.770589 3.788047 2.604392 2.628618 1.503105 5.065969 6.310716 3.277819 3.282604 0.000000 4.851045 4.329068 5.894855 3.797764 2.412008 4.670368 2.819891 4.257510 1.417012 6.179410 6.137609 2.465648 5.405164 0.000000 5.599377 5.398325 6.435552 4.208916 2.800954 4.673896 2.431213 3.857981 2.472270 6.963315 6.173330 1.415764 4.681386 1.418897 0.000000 2.826287 3.976531 3.037784 3.989577 5.330230 4.327372 6.244714 5.718588 6.039272 1.403020 3.663762 7.615990 6.800176 7.441514 8.125194 0.000000 2.840818 3.247330 4.129568 3.450025 4.470170 4.384538 5.649485 5.592457 4.780663 1.403959 4.405241 6.844555 6.900734 6.151170 7.047178 2.480074 0.000000 4.143361 5.127229 4.445490 5.122408 6.472144 5.422056 7.382550 6.811029 7.139170 2.408858 4.615018 8.750085 7.814916 8.544617 9.254583 1.414527 2.845871 0.000000 4.152602 4.591016 5.245318 4.715112 5.788353 5.463427 6.887598 6.702354 6.119846 2.408509 5.213717 8.090498 7.897204 7.456772 8.330453 2.844782 1.414115 2.457830 0.000000 4.663341 5.374637 5.369668 5.416778 6.661658 5.906408 7.658098 7.239656 7.170326 2.773245 5.301012 8.955926 8.308293 8.548360 9.341731 2.451978 2.453049 1.414535 1.415692 0.000000 3.243951 2.376346 4.594758 2.910074 2.185085 4.243647 3.479460 4.521082 1.091958 4.376196 5.452514 3.974196 5.970332 2.191945 3.465186 5.714207 4.258690 6.754782 5.588820 6.699896 0.000000 3.472177 4.966522 3.768731 2.804937 4.127208 2.165942 4.382411 3.370328 5.346324 3.083063 1.105311 5.752832 4.082448 6.506307 6.676941 3.151245 3.749541 3.855117 4.348628 4.392150 5.588713 0.000000 4.417732 5.936177 4.264181 3.454301 4.458239 2.149951 4.165062 2.779961 5.844711 4.607916 1.101959 5.412153 2.884733 6.770692 6.594218 4.595880 5.422049 5.419045 6.124571 6.121224 6.352048 1.785002 0.000000 3.080052 4.688304 2.599140 2.957526 4.176187 2.165044 4.356641 3.299209 5.420763 3.388650 1.106848 5.724453 3.971955 6.549167 6.679036 3.246569 4.523770 4.335295 5.347425 5.266765 5.693976 1.788486 1.783214 0.000000 6.202533 6.544016 6.707719 4.493279 3.461836 4.253108 2.186445 2.969818 3.977794 7.477689 5.591181 1.095892 3.085897 3.459229 2.186864 8.405106 7.764939 9.524061 8.965697 9.771434 5.069748 6.260627 5.645909 6.209594 0.000000 5.622770 6.885808 5.534880 4.149559 4.501109 2.779350 3.540624 2.175029 5.860069 6.290189 2.902474 4.353599 1.102526 6.358344 5.734816 6.560744 6.974237 7.489875 7.846579 8.077699 6.671592 3.702611 2.186463 3.567016 4.186775 0.000000 6.172898 7.141594 6.460013 4.333154 4.195523 3.315186 2.953755 2.168921 5.361136 6.935868 4.027354 3.296272 1.107227 5.533458 4.672724 7.506577 7.343825 8.426125 8.277772 8.774025 6.314673 4.643665 3.596542 4.867820 2.900307 1.786174 0.000000 5.897392 6.870977 5.804957 4.400766 4.217589 3.331045 2.953304 2.157587 5.388373 7.008456 4.045345 3.304704 1.107476 5.552954 4.685827 7.484987 7.692795 8.592255 8.768102 9.172321 6.341674 4.972451 3.660563 4.529681 2.914565 1.782634 1.779074 0.000000 5.537666 4.725967 6.632162 4.724590 3.407262 5.706802 3.915092 5.350967 2.172318 6.826770 7.149786 3.451451 6.492009 1.095384 2.178452 8.138173 6.682615 9.206257 7.959861 9.125814 2.516461 7.466301 7.827622 7.519825 4.355607 7.452884 6.587586 6.606004 0.000000 6.668160 6.377664 7.469296 5.302952 3.896487 5.712922 3.426678 4.789271 3.455803 8.046405 7.204815 2.177824 5.413829 2.177283 1.095705 9.218542 8.089881 10.343915 9.358995 10.403333 4.359969 7.726589 7.558826 7.720875 2.515974 6.503061 5.284281 5.295947 2.496965 0.000000 2.919625 4.217294 2.513370 4.191688 5.516228 4.310933 6.302287 5.663352 6.323595 2.171725 3.518351 7.682004 6.643778 7.686784 8.277077 1.094981 3.459180 2.202560 3.939241 3.458068 6.090538 3.282796 4.370371 2.801180 8.412568 6.332290 7.467282 7.214333 8.429947 9.364557 0.000000 2.959065 2.942293 4.487722 3.258458 3.970548 4.420268 5.237569 5.447659 4.030071 2.180755 4.787736 6.293434 6.830980 5.337852 6.324678 3.464235 1.094099 3.939766 2.193354 3.453324 3.430171 4.247435 5.801884 5.030931 7.265180 7.070966 7.184813 7.596912 5.780245 7.323466 4.348847 0.000000 5.000206 6.054844 5.014679 6.009744 7.394829 6.139801 8.220891 7.523787 8.132352 3.405882 5.139195 9.612393 8.406945 9.534377 10.192044 2.174449 3.940674 1.094828 3.449717 2.181918 7.780496 4.421118 5.810054 4.746514 10.335819 7.962392 9.055567 9.159600 10.224090 11.286078 2.538753 5.034549 0.000000 5.014393 5.239080 6.235764 5.386091 6.310708 6.202849 7.419829 7.347166 6.495799 3.405784 6.067267 8.526580 8.539916 7.750439 8.664918 3.939588 2.173972 3.449355 1.094813 2.182673 5.920360 5.166593 6.939109 6.314521 9.408201 8.546893 8.807356 9.448338 8.163218 9.643086 5.034034 2.525084 4.353707 0.000000 5.758528 6.428350 6.424304 6.453662 7.690450 6.888282 8.658845 8.204560 8.184453 3.868549 6.203182 9.945640 9.208857 9.544053 10.335394 3.442057 3.442612 2.176666 2.177308 1.095305 7.699873 5.234156 6.937165 6.196792 10.739928 8.923869 9.624460 10.109499 10.099461 11.385930 4.365526 4.358008 2.509773 2.509882 0.000000 0.5726751 0.2081915 0.1830744 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= 231 231 231 231 231 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60495 LenC2= 10597 LenP2D= 33635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.11D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1219.89045181850 -1220.08681685216 -0.196365033663 -1220.25139791790 -0.164581065736 -1219.46972709055 0.781670827345 -1220.51712352842 -1.047396437870 -1220.56582654489 -0.048703016465 -1220.57092594573 -0.005099400848 -1220.57183925066 -0.000913304927 -1220.57199575425 -0.000156503589 -1220.57200453149 -0.000008777238 -1220.57218254655 -0.000178015059 -1220.57218238897 0.000000157573 -1220.57218330682 -0.000000917850 -1220.57218352419 -0.000000217363 -1220.57218356464 -0.000000040455 -1220.57218356915 -0.000000004505 -1220.57218356927 -0.000000000118 -1220.57218356929 -0.000000000023 -1220.57218356929 -0.000000000005 -1220.57218357 19 1.217326391069e+03 -6.281258251815e+03 2.132663145688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00617068e+00 2.02810803e-01 2.03098482e+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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018349407 0.002119784 0.113035744 0.024511030 -0.154287045 -0.100049866 -0.035938703 0.157184329 -0.084729905 0.052997548 0.006609414 0.029610974 -0.006871218 -0.001382146 -0.002060293 -0.007005610 -0.004850563 -0.006712774 -0.015825393 0.009334638 -0.005426852 -0.000586893 -0.012568328 -0.005630380 -0.013837071 0.000765808 -0.008315725 -0.044338149 -0.007703748 0.043659335 -0.005350860 0.018075477 -0.005066425 0.004513483 0.006148092 0.005346464 0.005226563 0.008752441 0.005438384 0.008749676 -0.010675220 0.001080174 0.006670380 -0.009974752 -0.000431055 0.001161799 0.016313812 -0.009426335 0.011078748 -0.012870906 -0.002844541 -0.005515728 0.003752908 0.002199608 0.001269059 -0.006889593 0.002998541 -0.008927217 -0.000570118 0.008097063 0.001204476 -0.000417801 0.000429930 -0.005282797 0.000089814 0.002851855 0.001688878 -0.000823357 0.002737679 0.000633376 -0.001934106 0.003601579 0.004614309 0.001514749 0.003516266 -0.001642114 0.003157527 0.000656117 0.001266593 -0.000974148 0.004341073 0.004302723 0.001013042 -0.000361290 0.000243191 -0.003965946 -0.001751705 0.004498376 -0.002955811 0.001400690 0.001046368 -0.001131444 -0.000764236 0.000791063 -0.000205660 -0.000829852 -0.002178950 0.002839156 0.000096997 0.000546969 -0.003009709 0.001299479 -0.002063310 -0.000480585 0.002003282 0.157184329 0.029511356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1220.64439646416 -1220.64443867239 -0.000042208227 -1220.64441378450 0.000024887891 -1220.64443938750 -0.000025603000 -1220.64444069315 -0.000001305658 -1220.64444075155 -0.000000058394 -1220.64444078239 -0.000000030842 -1220.64444078341 -0.000000001019 -1220.64444078338 0.000000000030 -1220.64444078341 -0.000000000033 -1220.64444078 10 1.215453788526e+03 -6.142344977839e+03 2.065089548556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.297336 -18.776740 -18.775758 -14.052105 -9.970260 -9.945451 -9.943558 -9.943002 -9.939787 -9.939613 -9.939048 -9.937418 -9.917113 -9.910346 -9.907168 -9.905385 -9.904240 -9.902952 -9.900640 -9.900346 -7.888525 -5.908648 -5.906774 -5.905310 -0.976982 -0.887926 -0.886935 -0.815130 -0.766347 -0.731895 -0.722519 -0.711141 -0.688793 -0.669244 -0.653542 -0.633038 -0.608620 -0.581665 -0.559464 -0.544026 -0.525525 -0.504293 -0.495304 -0.462980 -0.445707 -0.442304 -0.435759 -0.421067 -0.414727 -0.411431 -0.409711 -0.399031 -0.392970 -0.386066 -0.369413 -0.367707 -0.362009 -0.358959 -0.352033 -0.349060 -0.342247 -0.337828 -0.333451 -0.312522 -0.303936 -0.289671 -0.267688 -0.264605 -0.258940 -0.255554 -0.251340 -0.245852 -0.240440 -0.204691 -0.186165 -0.130761 -0.085485 -0.069706 -0.045691 -0.034524 -0.014982 -0.010969 0.005908 0.023770 0.070065 0.079074 0.087097 0.098272 0.108286 0.110493 0.113019 0.117585 0.120234 0.129493 0.134749 0.138464 0.138884 0.140317 0.157071 0.158998 0.168246 0.174206 0.186508 0.192749 0.199885 0.203750 0.214754 0.227861 0.228308 0.231465 0.234842 0.245896 0.253872 0.257575 0.268684 0.278682 0.279175 0.288377 0.293324 0.301571 0.305186 0.309501 0.322123 0.330476 0.336312 0.336983 0.341407 0.343207 0.352043 0.353325 0.367478 0.370684 0.376414 0.378613 0.381582 0.383926 0.389182 0.391549 0.397897 0.407147 0.413035 0.419138 0.425428 0.436067 0.444143 0.447308 0.455999 0.462479 0.474693 0.481500 0.490054 0.499643 0.525124 0.532107 0.559917 0.569074 0.576155 0.583809 0.592585 0.596309 0.604205 0.609081 0.618914 0.631579 0.636818 0.644549 0.672145 0.688092 0.689331 0.706828 0.724319 0.736937 0.768551 0.778393 0.788518 0.814729 0.823505 0.845257 0.862819 0.887245 0.902122 0.904789 0.910773 0.923131 0.940431 0.945319 0.969983 0.977611 0.992006 1.005361 1.020037 1.026002 1.054409 1.060647 1.074000 1.087295 1.106084 1.133572 1.141858 1.169466 1.175078 1.190759 1.215730 1.230555 1.239253 1.273553 1.299133 1.306901 1.328111 1.431420 1.448629 1.464370 1.487818 1.574074 5.085432 5.119551 5.175542 7.386620 22.258776 22.299969 22.490027 22.500959 22.524996 22.568153 22.584745 22.606117 22.616988 22.638178 22.646566 22.671484 22.686802 22.741843 22.763043 22.800817 31.533110 41.426085 41.437860 191.626053 121.098021 29.118571 29.118568 22.046723 15.953473 15.954791 15.954605 15.955635 15.956144 15.955805 15.956246 15.953250 15.954307 15.952283 15.954979 15.954645 15.956181 15.956282 15.956043 15.955387 18.407006 17.468567 17.475045 17.477499 2.590229 2.718667 1.939610 1.540211 1.559739 1.727742 1.711756 1.627816 1.524619 1.658408 1.959818 1.921414 1.608157 1.491646 1.754272 1.620744 1.550619 1.309077 1.311699 1.590412 1.577975 1.601883 1.516924 1.364560 1.461739 1.303848 1.229959 2.418327 1.072895 1.233173 0.969305 1.371390 1.123741 1.255372 1.232696 1.348734 1.191909 1.374250 1.348880 1.449149 1.516289 1.221072 1.880535 1.407525 1.308167 2.128574 1.869487 2.308880 1.543909 1.446528 1.442508 2.863657 1.876692 1.411519 1.564447 2.588350 1.839204 2.681076 2.684202 1.687194 1.722520 1.211615 1.240004 1.319761 1.261978 1.247885 1.422504 1.374450 1.253170 1.351133 1.001296 1.226338 1.297578 1.186265 1.207605 0.991486 1.271522 1.424768 1.317026 0.978895 1.567559 1.284570 1.529453 1.272418 1.391463 1.176544 1.403912 1.323103 1.291891 1.378552 1.515143 1.324564 1.538497 1.516134 1.664903 1.533823 1.292342 1.583366 1.641341 1.678270 1.665455 1.554192 1.672275 1.737773 2.131422 1.760080 1.717654 1.503434 1.991580 1.618779 1.918029 1.682137 1.849617 1.923751 1.860071 2.080877 1.761115 2.021875 2.236096 2.275001 1.880555 1.745990 2.277162 1.786764 1.813601 2.091389 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0.24217 0.51361 0.24306 0.51419 0.24618 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.917197 -0.511503 -0.510263 -0.421794 0.197569 0.203228 0.194732 0.153794 -0.308974 -0.002064 -0.805630 -0.404510 -0.801216 -0.235399 -0.237709 -0.268064 -0.229053 -0.215368 -0.205617 -0.216441 0.281057 0.245032 0.230754 0.263496 0.238833 0.224694 0.235548 0.239919 0.226873 0.224254 0.294397 0.275201 0.244068 0.243332 0.239628 0.00000 -7.73143344e-01 4.46483364e-01 1.99359792e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9651 1.1348 5.0672 5.5521 -97.0989 -116.1016 -136.7677 -0.7659 -6.7487 1.7369 19.5572 0.5545 -20.1117 -0.7659 -6.7487 1.7369 -31.3837 -4.5543 49.7115 7.5836 12.1923 50.9035 -0.8960 -0.6364 20.6711 23.9346 -5129.9782 -1589.3627 -1023.5012 47.8967 -111.9784 135.9255 -140.5766 19.7649 -179.1142 -1138.2627 -1132.1019 -458.0657 -66.3987 -28.3404 91.5755 0 -1220.6444408 8.694E-9 2.205E-5 14.5402821,0.4122531,-14.9525352,-0.5694117,-5.0174714,1.2913768 C01 [X(C16H15N1O2S1)] -0.7731433 0.4464834 1.9935979 @ 0.000076712 -0.000026291 0.000065243 -0.000009656 -0.000002216 -0.000004633 -0.000010060 0.000025982 -0.000025310 -0.000055973 0.000026795 0.000003167 -0.000041404 0.000011749 -0.000011159 -0.000061593 -0.000045530 -0.000088233 -0.000017626 0.000047887 0.000031084 0.000048900 -0.000011799 -0.000003370 0.000039954 -0.000032198 0.000010228 -0.000001035 0.000030747 0.000015195 0.000026526 -0.000001294 0.000021123 0.000016892 -0.000050078 -0.000011029 -0.000005611 -0.000014581 0.000011382 -0.000028191 -0.000000202 0.000000807 0.000008907 0.000034827 0.000010746 0.000027670 -0.000010761 -0.000003238 0.000008537 -0.000012012 -0.000018456 -0.000008104 0.000010767 0.000004826 -0.000004405 -0.000000324 0.000000453 0.000003407 0.000003412 -0.000005229 0.000004415 0.000004968 -0.000001554 -0.000005058 0.000000075 0.000005551 0.000000073 0.000000672 -0.000012725 -0.000003912 0.000001452 -0.000002017 -0.000004539 0.000002117 0.000006541 0.000005132 -0.000001414 0.000003270 0.000003070 0.000000303 -0.000007214 -0.000003343 0.000006307 -0.000003676 0.000000966 -0.000003555 0.000006248 -0.000002819 -0.000008052 0.000003830 -0.000000709 0.000002139 -0.000001546 -0.000003987 -0.000000521 0.000004711 0.000001796 0.000001115 -0.000002125 -0.000002136 0.000005328 0.000000233 -0.000002797 0.000004187 -0.000003122 270.24169999999987 AuxInfo=1/0/N:13,11,20,18,19,15,14,16,17,12,9,8,6,10,7,5,4,2,3,1/E:(4,5)(8,9)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35SO1O1NC3C3C3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s5;s1;s6;s7;s8;s9;s12s14;s10;s10;s16;s17;s18s19;s9;s11;s11;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000259371 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H15NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.24169999999987 0 1 AuxInfo=1/0/N:13,11,20,18,19,15,14,16,17,12,9,8,6,10,7,5,4,2,3,1/E:(4,5)(8,9)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35SO1O1NC3C3C3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s5;s1;s6;s7;s8;s9;s12s14;s10;s10;s16;s17;s18s19;s9;s11;s11;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7515.inp" -scrdir="/scratch/" chk=000259371-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 000259371 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000049 0.065901 0.029050 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.345640e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1641.1572359277 238 552 238 75 75 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 0 270.24169999999987 AuxInfo=1/0/N:13,11,20,18,19,15,14,16,17,12,9,8,6,10,7,5,4,2,3,1/E:(4,5)(8,9)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35SO1O1NC3C3C3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s5;s1;s6;s7;s8;s9;s12s14;s10;s10;s16;s17;s18s19;s9;s11;s11;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627135 0.000000 1.632643 2.830858 0.000000 2.019790 2.933980 3.051101 0.000000 2.947636 3.217861 3.957055 1.432839 0.000000 2.945958 4.187741 3.344394 1.432334 2.315207 0.000000 4.058782 4.559653 4.709075 2.311120 1.434071 2.305908 0.000000 4.047084 5.022529 4.389109 2.307568 2.338805 1.395747 1.464955 0.000000 3.491753 3.051107 4.680488 2.576828 1.407013 3.697331 2.486156 3.685731 0.000000 1.890975 2.849623 2.841169 2.984578 4.209589 3.716463 5.294635 5.041478 4.765543 0.000000 3.344877 4.878262 3.348650 2.551526 3.742577 1.501482 3.784012 2.622772 5.069398 3.544030 0.000000 5.290740 5.509983 5.943099 3.643581 2.461106 3.697932 1.411691 2.634887 2.882282 6.600992 5.149327 0.000000 5.427734 6.492869 5.520966 3.770589 3.788047 2.604393 2.628618 1.503105 5.065969 6.310716 3.277819 3.282604 0.000000 4.851045 4.329067 5.894854 3.797764 2.412008 4.670368 2.819891 4.257510 1.417012 6.179410 6.137609 2.465647 5.405164 0.000000 5.599378 5.398325 6.435552 4.208916 2.800955 4.673897 2.431213 3.857981 2.472271 6.963316 6.173330 1.415763 4.681385 1.418898 0.000000 2.826286 3.976531 3.037785 3.989576 5.330229 4.327372 6.244714 5.718587 6.039272 1.403020 3.663761 7.615990 6.800176 7.441514 8.125194 0.000000 2.840818 3.247330 4.129568 3.450024 4.470170 4.384538 5.649484 5.592456 4.780663 1.403958 4.405241 6.844555 6.900734 6.151169 7.047179 2.480074 0.000000 4.143360 5.127229 4.445490 5.122408 6.472143 5.422055 7.382549 6.811028 7.139169 2.408857 4.615018 8.750085 7.814916 8.544616 9.254583 1.414526 2.845871 0.000000 4.152602 4.591016 5.245318 4.715112 5.788353 5.463427 6.887598 6.702353 6.119846 2.408509 5.213717 8.090498 7.897205 7.456771 8.330453 2.844782 1.414116 2.457830 0.000000 4.663340 5.374636 5.369668 5.416777 6.661658 5.906408 7.658097 7.239655 7.170325 2.773244 5.301011 8.955926 8.308293 8.548359 9.341731 2.451978 2.453048 1.414535 1.415692 0.000000 3.243951 2.376346 4.594758 2.910074 2.185085 4.243648 3.479459 4.521082 1.091958 4.376196 5.452514 3.974196 5.970331 2.191945 3.465186 5.714207 4.258690 6.754782 5.588820 6.699895 0.000000 3.472177 4.966521 3.768731 2.804937 4.127207 2.165941 4.382410 3.370327 5.346323 3.083063 1.105310 5.752832 4.082448 6.506306 6.676941 3.151244 3.749541 3.855117 4.348628 4.392150 5.588713 0.000000 4.417732 5.936177 4.264182 3.454301 4.458239 2.149951 4.165062 2.779961 5.844711 4.607916 1.101958 5.412153 2.884733 6.770692 6.594218 4.595880 5.422049 5.419045 6.124571 6.121223 6.352048 1.785002 0.000000 3.080052 4.688304 2.599140 2.957526 4.176186 2.165044 4.356641 3.299208 5.420762 3.388650 1.106847 5.724453 3.971956 6.549166 6.679036 3.246568 4.523769 4.335294 5.347425 5.266765 5.693976 1.788486 1.783214 0.000000 6.202534 6.544016 6.707719 4.493279 3.461837 4.253108 2.186446 2.969818 3.977795 7.477690 5.591181 1.095892 3.085896 3.459229 2.186864 8.405106 7.764939 9.524061 8.965697 9.771434 5.069748 6.260627 5.645909 6.209594 0.000000 5.622770 6.885807 5.534879 4.149559 4.501108 2.779350 3.540624 2.175028 5.860069 6.290189 2.902473 4.353599 1.102527 6.358343 5.734816 6.560743 6.974236 7.489874 7.846578 8.077698 6.671592 3.702610 2.186462 3.567015 4.186775 0.000000 6.172898 7.141594 6.460013 4.333154 4.195522 3.315185 2.953755 2.168921 5.361136 6.935867 4.027354 3.296273 1.107226 5.533458 4.672724 7.506576 7.343825 8.426124 8.277772 8.774025 6.314673 4.643665 3.596541 4.867819 2.900307 1.786174 0.000000 5.897392 6.870977 5.804958 4.400766 4.217589 3.331045 2.953305 2.157587 5.388373 7.008457 4.045346 3.304704 1.107476 5.552953 4.685827 7.484987 7.692796 8.592255 8.768102 9.172321 6.341674 4.972451 3.660564 4.529681 2.914565 1.782635 1.779074 0.000000 5.537666 4.725966 6.632162 4.724591 3.407263 5.706803 3.915092 5.350967 2.172318 6.826771 7.149786 3.451450 6.492008 1.095384 2.178453 8.138173 6.682615 9.206257 7.959861 9.125813 2.516461 7.466301 7.827622 7.519825 4.355608 7.452884 6.587586 6.606004 0.000000 6.668160 6.377664 7.469296 5.302952 3.896487 5.712922 3.426678 4.789272 3.455803 8.046405 7.204815 2.177823 5.413829 2.177283 1.095705 9.218541 8.089881 10.343915 9.358995 10.403332 4.359969 7.726588 7.558826 7.720875 2.515974 6.503061 5.284281 5.295947 2.496964 0.000000 2.919625 4.217294 2.513370 4.191687 5.516228 4.310932 6.302286 5.663352 6.323594 2.171725 3.518351 7.682004 6.643778 7.686784 8.277077 1.094981 3.459179 2.202560 3.939241 3.458068 6.090537 3.282796 4.370371 2.801180 8.412568 6.332289 7.467281 7.214333 8.429947 9.364556 0.000000 2.959065 2.942293 4.487722 3.258457 3.970548 4.420268 5.237569 5.447659 4.030071 2.180754 4.787735 6.293434 6.830980 5.337851 6.324679 3.464234 1.094099 3.939765 2.193354 3.453323 3.430171 4.247435 5.801884 5.030930 7.265180 7.070965 7.184813 7.596912 5.780245 7.323466 4.348846 0.000000 5.000206 6.054844 5.014679 6.009744 7.394829 6.139801 8.220891 7.523787 8.132352 3.405881 5.139195 9.612393 8.406945 9.534376 10.192044 2.174449 3.940674 1.094828 3.449717 2.181917 7.780495 4.421119 5.810054 4.746514 10.335820 7.962392 9.055567 9.159601 10.224090 11.286078 2.538754 5.034548 0.000000 5.014392 5.239080 6.235764 5.386091 6.310707 6.202848 7.419828 7.347165 6.495799 3.405784 6.067267 8.526580 8.539916 7.750438 8.664918 3.939588 2.173972 3.449355 1.094812 2.182673 5.920359 5.166593 6.939109 6.314520 9.408201 8.546893 8.807356 9.448338 8.163218 9.643086 5.034034 2.525084 4.353707 0.000000 5.758528 6.428350 6.424304 6.453662 7.690450 6.888281 8.658845 8.204560 8.184453 3.868549 6.203182 9.945640 9.208857 9.544052 10.335394 3.442057 3.442612 2.176666 2.177308 1.095306 7.699874 5.234156 6.937165 6.196792 10.739928 8.923869 9.624460 10.109500 10.099462 11.385930 4.365526 4.358008 2.509773 2.509882 0.000000 C16H15NO2S 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 0 270.24169999999987 AuxInfo=1/0/N:13,11,20,18,19,15,14,16,17,12,9,8,6,10,7,5,4,2,3,1/E:(4,5)(8,9)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:35SO1O1NC3C3C3C3C3C3CC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6s7;s5;s1;s6;s7;s8;s9;s12s14;s10;s10;s16;s17;s18s19;s9;s11;s11;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5726751 0.2081915 0.1830744 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60495 LenC2= 10597 LenP2D= 33635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.11D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1219.92664088404 -1220.10239414132 -0.175753257282 -1220.07998578128 0.022408360043 -1219.00422436810 1.075761413182 -1219.00428243838 -0.000058070282 -1219.45379062536 -0.449508186982 -1218.61184634513 0.841944280230 -1217.20155623969 1.410290105438 -1220.30479471270 -3.103238473008 -1217.33557989841 2.969214814286 -1220.37002974803 -3.034449849620 -1220.38824261309 -0.018212865059 -1220.62535243732 -0.237109824225 -1220.63872279605 -0.013370358736 -1220.64345377721 -0.004730981153 -1220.64418400176 -0.000730224556 -1220.64430120821 -0.000117206443 -1220.64434581154 -0.000044603330 -1220.64435569434 -0.000009882801 -1220.64436344021 -0.000007745872 -1220.64436390209 -0.000000461880 -1220.64436395362 -0.000000051527 -1220.64436395681 -0.000000003192 -1220.64436395756 -0.000000000752 -1220.64436395767 -0.000000000109 -1220.64436395764 0.000000000026 -1220.64436396 26 1.215454251141e+03 -6.142345867189e+03 2.065090016163e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295768. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.47D+03 2.57D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 3.94D+02 4.27D+00. 105 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.59D+00 2.46D-01. 105 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.07D-03 2.70D-03. 80 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.15D-07 3.08D-05. 14 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.14D-11 3.54D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.47D-15 6.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 517 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.365 16.390 211.314 10.992 11.206 144.225 701.690 26.115 503.625 101.090 34.774 348.464 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3253.700S 2018-02-21T04:53:22.000+01:00 -88.29733 -18.77674 -18.77574 -14.05211 -9.97025 -9.94544 -9.94355 -9.94299 -9.93978 -9.93961 -9.93904 -9.93742 -9.91711 -9.91034 -9.90716 -9.90538 -9.90424 -9.90295 -9.90064 -9.90034 -7.88852 -5.90864 -5.90677 -5.90531 -0.97698 -0.88792 -0.88693 -0.81511 -0.76634 -0.73189 -0.72252 -0.71114 -0.68879 -0.66924 -0.65354 -0.63304 -0.60862 -0.58167 -0.55946 -0.54402 -0.52552 -0.50428 -0.49530 -0.46298 -0.44570 -0.44230 -0.43576 -0.42107 -0.41472 -0.41143 -0.40972 -0.39903 -0.39297 -0.38606 -0.36941 -0.36770 -0.36201 -0.35896 -0.35203 -0.34906 -0.34225 -0.33783 -0.33345 -0.31252 -0.30393 -0.28967 -0.26769 -0.26461 -0.25894 -0.25555 -0.25133 -0.24585 -0.24044 -0.20469 -0.18616 -0.13076 -0.08548 -0.06971 -0.04569 -0.03452 -0.01497 -0.01096 0.00592 0.02377 0.07006 0.07908 0.08711 0.09828 0.10829 0.11049 0.11302 0.11759 0.12024 0.12950 0.13476 0.13847 0.13888 0.14033 0.15706 0.15899 0.16824 0.17422 0.18651 0.19276 0.19989 0.20376 0.21476 0.22788 0.22832 0.23148 0.23484 0.24590 0.25387 0.25757 0.26872 0.27871 0.27920 0.28837 0.29332 0.30158 0.30519 0.30952 0.32213 0.33048 0.33634 0.33701 0.34144 0.34321 0.35206 0.35334 0.36755 0.37069 0.37642 0.37862 0.38159 0.38396 0.38922 0.39159 0.39794 0.40716 0.41304 0.41914 0.42544 0.43607 0.44413 0.44731 0.45597 0.46247 0.47467 0.48149 0.49004 0.49968 0.52511 0.53216 0.55993 0.56909 0.57617 0.58382 0.59260 0.59631 0.60424 0.60907 0.61893 0.63155 0.63682 0.64455 0.67217 0.68809 0.68935 0.70684 0.72433 0.73693 0.76855 0.77839 0.78854 0.81472 0.82346 0.84526 0.86279 0.88723 0.90213 0.90479 0.91079 0.92311 0.94043 0.94531 0.96999 0.97763 0.99201 1.00537 1.02006 1.02600 1.05441 1.06065 1.07400 1.08730 1.10609 1.13358 1.14185 1.16948 1.17512 1.19077 1.21575 1.23055 1.23928 1.27357 1.29913 1.30691 1.32811 1.43145 1.44863 1.46437 1.48783 1.57410 5.08545 5.11958 5.17555 7.38664 22.25879 22.29997 22.49003 22.50097 22.52500 22.56816 22.58474 22.60613 22.61699 22.63818 22.64657 22.67149 22.68680 22.74185 22.76305 22.80082 31.53311 41.42609 41.43787 191.62606 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.917342 -0.511546 -0.510282 -0.421920 0.197863 0.203296 0.194930 0.153690 -0.309060 -0.001902 -0.805655 -0.404680 -0.801222 -0.235468 -0.237645 -0.268295 -0.229171 -0.215325 -0.205563 -0.216473 0.281049 0.245006 0.230762 0.263477 0.238836 0.224707 0.235545 0.239912 0.226907 0.224211 0.294457 0.275222 0.244050 0.243318 0.239630 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N C C C C C C C C C C C C C C C C 0.917342 -0.511546 -0.510282 -0.421920 0.197863 0.203296 0.194930 0.153690 -0.028011 -0.001902 -0.066411 -0.165845 -0.101059 -0.008561 -0.013434 0.026163 0.046051 0.028724 0.037755 0.023158 0.00000 8.42768624e-01 1.09073428e+00 -1.69464309e+00 3.38365439e+02 1.63901220e+01 2.11314298e+02 1.09917822e+01 1.12064972e+01 1.44224728e+02 -12.3413 -0.0013 -0.0009 0.0003 1.6421 5.9524 16.9392 25.7167 39.8548 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 16.4781 25.6880 39.8502 73.6802 102.5950 114.5209 131.3825 138.2984 154.0707 156.7036 186.3874 187.5760 196.0445 234.3244 248.4417 289.2258 311.4481 325.7712 355.0712 379.5617 400.9788 426.7509 429.2715 479.2530 497.8478 522.6807 560.9678 575.5601 601.9498 626.4832 649.5393 657.4436 688.1448 714.7234 751.5717 757.4930 760.6123 802.6310 845.8080 846.9894 862.9414 868.8694 928.8601 933.7706 937.8132 954.7525 976.4154 977.2823 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