Gaussian 09 GINC-KIMIK2119 CBGUSER 000132412 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.1799999999999 0 1 AuxInfo=1/0/N:15,16,14,19,17,18,11,12,10,13,9,8,7,6,5,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.2/rA:40ONNN2CC3C3CCC3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1;s2s5;s5;s1;s3s8;s6;s7;s7;s4s10;s2;s3;s3;s11;s12;s17s18;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12213.inp" -scrdir="/scratch/" chk=000132412.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000132412 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 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 3 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 5 8 4 6 14 9 15 16 13 6 7 20 10 11 12 9 21 22 23 24 13 25 17 26 18 27 28 29 30 31 32 33 34 35 36 37 19 38 19 39 40 1.4209 1.422 1.344 1.343 1.4444 1.4625 1.4624 1.4623 1.3357 1.514 1.5155 1.0972 1.348 1.3831 1.383 1.5192 1.0949 1.095 1.0973 1.0974 1.4078 1.08 1.3949 1.086 1.3949 1.0858 1.0806 1.0936 1.0917 1.0927 1.0957 1.0958 1.0961 1.0971 1.0961 1.0944 1.3947 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 5 4 4 6 9 9 15 2 1 1 1 6 6 7 2 2 5 5 5 11 1 1 1 9 9 21 3 3 3 8 8 23 6 6 13 7 7 17 7 7 18 4 4 10 2 2 2 29 29 30 3 3 3 32 32 33 3 3 3 35 35 36 11 11 19 12 12 19 17 17 18 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 8 6 14 14 15 16 16 13 6 7 20 7 20 20 5 10 10 11 12 12 9 21 22 21 22 22 8 23 24 23 24 24 13 25 25 17 26 26 18 27 27 10 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 19 38 38 19 39 39 18 40 40 111.5108 112.418 119.2626 128.3194 110.4508 110.4592 110.4644 103.1221 108.2489 111.2594 106.1019 112.9476 111.4605 106.6276 121.6685 108.533 129.7985 119.1291 119.1473 121.7236 109.4547 111.2581 111.3698 112.5285 104.8523 107.1995 110.004 111.7677 108.7681 109.9195 108.4442 107.8476 103.2158 128.576 128.2079 119.1355 121.3982 119.4662 119.1352 122.1193 118.7429 112.7111 118.8706 128.4183 109.3832 108.8201 108.6621 109.4598 109.3321 111.1571 110.6168 110.5986 112.2028 106.5089 108.3551 108.3543 110.2757 112.5399 112.0801 107.5124 104.7407 109.3077 120.0039 119.9966 119.9995 120.0001 120.0129 119.9869 120.0017 120.0018 119.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 8 8 8 5 5 5 6 14 4 4 14 14 4 4 4 6 6 6 15 15 15 16 16 16 9 9 9 16 16 16 9 9 9 15 15 15 2 2 1 1 7 7 20 20 1 1 6 6 20 20 2 2 5 5 5 5 12 12 5 5 11 11 1 1 1 21 21 21 22 22 22 6 6 25 25 7 7 26 26 7 7 27 27 11 11 38 38 12 12 39 39 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 5 5 5 8 8 8 4 4 6 6 6 6 14 14 14 14 14 14 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 13 13 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 7 20 9 21 22 13 13 5 10 5 10 29 30 31 29 30 31 8 23 24 8 23 24 32 33 34 32 33 34 35 36 37 35 36 37 10 28 2 10 2 10 2 10 11 12 11 12 11 12 13 25 13 25 17 26 17 26 18 27 18 27 3 23 24 3 23 24 3 23 24 4 28 4 28 19 38 19 38 19 39 19 39 18 40 18 40 17 40 17 40 -55.3375 179.9959 64.408 179.9987 -55.0114 64.5227 0.0154 179.9836 179.9166 -0.0236 -0.048 -179.9882 -2.3497 117.1895 -121.6401 177.6128 -62.8479 58.3224 -178.5875 59.0155 -59.9472 58.9065 -63.4905 177.5468 176.8171 59.0588 -62.0552 -60.68 -178.4382 60.4477 171.3848 51.3421 -72.3464 48.8868 -71.1559 165.1556 -0.002 179.9357 115.1423 -64.9315 -121.2014 58.7248 -1.1794 178.7468 -149.9766 29.9983 88.0438 -91.9813 -34.7135 145.2614 0.0201 -179.8157 -179.9137 0.2505 179.9912 -0.1347 0.017 179.8911 -179.9832 0.6132 -0.009 -179.4125 58.4721 -178.0448 -60.367 -65.7783 57.7048 175.3826 178.0416 -58.4753 59.2026 -0.0114 -179.9418 179.8252 -0.1051 -0.0143 179.9539 -179.8909 0.0774 -0.0017 -179.8539 179.4222 -0.43 0.0041 179.9584 -179.9642 -0.0098 0.004 -179.9503 179.8563 -0.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 240 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 11025 LenP2D= 35342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.49D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00126 0.00279 0.00475 0.00529 0.00805 0.00836 0.01079 0.01372 0.01591 0.01752 0.01801 0.02124 0.02148 0.02156 0.02158 0.02161 0.02210 0.02234 0.02260 0.02286 0.02417 0.02462 0.03807 0.04241 0.05308 0.05547 0.05624 0.05631 0.05741 0.06613 0.07059 0.07106 0.07401 0.07546 0.07624 0.07939 0.08867 0.09493 0.11247 0.12688 0.13566 0.15567 0.15852 0.15890 0.15951 0.15980 0.15998 0.15999 0.16014 0.16026 0.16033 0.16047 0.16090 0.16143 0.16294 0.16364 0.16686 0.17506 0.18542 0.19650 0.20720 0.21826 0.22001 0.22067 0.22805 0.23202 0.23537 0.24656 0.25178 0.28296 0.29688 0.30725 0.31103 0.31724 0.32788 0.33279 0.33965 0.34019 0.34029 0.34063 0.34116 0.34164 0.34180 0.34268 0.34338 0.34436 0.34505 0.34678 0.34757 0.35042 0.35268 0.35270 0.35305 0.35514 0.35952 0.36014 0.36075 0.36887 0.37394 0.39475 0.40721 0.42622 0.42983 0.43241 0.43715 0.46330 0.47066 0.48583 0.49868 0.51124 0.52999 0.56928 0.58049 RFO step: Lambda=-2.50230518D-08. 1 2 3 0.00252386 0.00000247 0.00000000 0.00000108 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.78303 2.77868 2.63861 2.62833 2.76773 2.79868 2.78903 2.78723 2.58865 2.85843 2.89810 2.11219 2.65844 2.67386 2.68045 2.89614 2.10258 2.09895 2.11856 2.08873 2.69433 2.05445 2.67282 2.07102 2.66716 2.06941 2.05705 2.07770 2.08856 2.08641 2.08858 2.08618 2.11760 2.08752 2.11931 2.08743 2.66983 2.07094 2.67522 2.07130 2.07110 1.98290 1.96178 2.07492 2.24645 1.97337 1.97095 1.95779 1.81255 1.94338 1.86179 1.88132 2.00208 1.89023 1.88079 2.15622 1.85462 2.27233 2.12834 2.07039 2.08360 1.87168 1.91757 1.91830 1.93980 1.92767 1.88904 1.97832 1.94979 1.89584 1.89715 1.87017 1.86770 1.84131 2.19955 2.24232 2.10022 2.09260 2.09023 2.09820 2.07330 2.11132 1.95450 2.07634 2.25234 1.86779 1.94444 1.93901 1.90109 1.90759 1.90311 1.91129 1.91319 1.98468 1.88436 1.87902 1.88852 1.91507 1.97543 1.92651 1.88559 1.87765 1.88051 2.09759 2.08985 2.09572 2.09944 2.09025 2.09349 2.08727 2.09771 2.09819 -1.23643 2.85037 0.83448 -2.90984 -0.79956 1.27731 0.00342 3.13740 3.13569 -0.00072 0.00264 -3.13377 -0.08953 1.98682 -2.17069 3.04304 -1.16379 0.96188 -2.64494 1.48774 -0.56840 1.39168 -0.75883 -2.81497 3.05287 0.98860 -1.12765 -0.97698 -3.04125 1.12569 -3.03611 1.13951 -0.96974 0.99248 -1.11509 3.05884 -0.00486 3.13865 2.48618 -0.66194 -1.68060 1.45447 0.42062 -2.72749 2.45089 -0.73548 0.29038 -2.89599 -1.81605 1.28077 -0.00221 3.13792 -3.13814 0.00199 3.09002 -0.06963 -0.00646 3.11707 -3.09703 0.07319 0.00096 -3.11201 1.33982 -2.76416 -0.75142 -0.75634 1.42285 -2.84758 -2.85331 -0.67411 1.33863 0.00457 -3.13919 -3.13551 0.00392 0.00473 3.13824 -3.11883 0.01468 0.00631 -3.13315 3.11864 -0.02081 0.00254 3.13802 -3.13094 0.00454 -0.00805 3.13966 3.13141 -0.00407 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 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 0.00000 -0.00002 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00004 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00017 0.00004 -0.00010 0.00001 -0.00005 0.00004 -0.00001 -0.00008 -0.00003 0.00015 -0.00007 0.00001 0.00006 -0.00008 0.00007 0.00001 -0.00001 0.00000 -0.00001 0.00011 -0.00007 -0.00001 0.00006 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-0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00019 -0.00003 0.00004 -0.00001 -0.00008 0.00010 -0.00010 0.00001 -0.00009 0.00004 0.00014 -0.00008 0.00001 0.00001 -0.00014 0.00003 0.00011 -0.00008 0.00004 0.00005 -0.00008 0.00000 0.00000 0.00007 -0.00003 0.00003 0.00003 0.00008 -0.00013 0.00006 -0.00003 -0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00005 -0.00003 -0.00004 -0.00003 0.00007 0.00000 -0.00002 0.00002 0.00001 0.00005 0.00000 -0.00001 -0.00002 -0.00004 0.00002 -0.00005 0.00002 0.00001 0.00001 0.00000 -0.00004 0.00000 0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00170 -0.00156 -0.00166 0.00175 0.00179 0.00183 -0.00006 0.00002 -0.00019 0.00000 -0.00028 -0.00009 0.00010 0.00013 0.00012 0.00020 0.00023 0.00022 -0.00059 -0.00074 -0.00070 -0.00047 -0.00063 -0.00059 0.00008 0.00009 0.00012 0.00007 0.00008 0.00011 0.00006 0.00008 0.00003 0.00016 0.00018 0.00013 0.00010 0.00003 0.00177 0.00153 0.00169 0.00145 0.00166 0.00142 0.00013 0.00035 0.00028 0.00050 0.00032 0.00053 0.00006 -0.00010 0.00027 0.00011 0.00018 0.00004 -0.00003 -0.00018 -0.00018 -0.00005 0.00003 0.00016 -0.00146 -0.00130 -0.00129 -0.00145 -0.00129 -0.00129 -0.00152 -0.00136 -0.00136 -0.00011 -0.00002 0.00006 0.00014 0.00004 -0.00007 0.00018 0.00007 -0.00003 0.00008 -0.00017 -0.00005 -0.00004 -0.00007 0.00007 0.00004 0.00004 0.00007 -0.00008 -0.00004 2.78292 2.77866 2.63866 2.62832 2.76775 2.79868 2.78905 2.78722 2.58865 2.85841 2.89809 2.11221 2.65842 2.67384 2.68044 2.89616 2.10256 2.09894 2.11858 2.08872 2.69433 2.05444 2.67283 2.07103 2.66714 2.06942 2.05705 2.07769 2.08855 2.08643 2.08858 2.08616 2.11759 2.08752 2.11929 2.08742 2.66982 2.07094 2.67523 2.07130 2.07110 1.98309 1.96175 2.07496 2.24644 1.97329 1.97105 1.95769 1.81256 1.94329 1.86183 1.88146 2.00199 1.89024 1.88080 2.15608 1.85465 2.27244 2.12825 2.07043 2.08365 1.87160 1.91757 1.91830 1.93987 1.92764 1.88908 1.97834 1.94987 1.89571 1.89721 1.87014 1.86769 1.84130 2.19953 2.24235 2.10020 2.09264 2.09019 2.09816 2.07326 2.11140 1.95450 2.07632 2.25237 1.86780 1.94449 1.93902 1.90108 1.90756 1.90307 1.91130 1.91314 1.98470 1.88437 1.87902 1.88852 1.91503 1.97542 1.92653 1.88559 1.87763 1.88054 2.09758 2.08984 2.09574 2.09946 2.09025 2.09348 2.08729 2.09771 2.09817 -1.23812 2.84881 0.83282 -2.90809 -0.79777 1.27914 0.00335 3.13741 3.13550 -0.00071 0.00235 -3.13386 -0.08942 1.98695 -2.17057 3.04324 -1.16356 0.96210 -2.64552 1.48700 -0.56910 1.39121 -0.75946 -2.81555 3.05295 0.98869 -1.12754 -0.97691 -3.04117 1.12579 -3.03605 1.13959 -0.96972 0.99264 -1.11491 3.05897 -0.00476 3.13868 2.48796 -0.66040 -1.67891 1.45592 0.42228 -2.72608 2.45102 -0.73513 0.29066 -2.89549 -1.81573 1.28130 -0.00215 3.13782 -3.13787 0.00210 3.09021 -0.06959 -0.00650 3.11689 -3.09720 0.07314 0.00099 -3.11185 1.33836 -2.76546 -0.75271 -0.75779 1.42157 -2.84887 -2.85484 -0.67548 1.33727 0.00446 -3.13921 -3.13546 0.00406 0.00477 3.13816 -3.11864 0.01475 0.00627 -3.13307 3.11848 -0.02086 0.00250 3.13794 -3.13087 0.00458 -0.00801 3.13973 3.13133 -0.00411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.009906 0.002524 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.393836e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 3 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 5 8 4 6 14 9 15 16 13 6 7 20 10 11 12 9 21 22 23 24 13 25 17 26 18 27 28 29 30 31 32 33 34 35 36 37 19 38 19 39 40 1.4727 1.4704 1.3963 1.3909 1.4646 1.481 1.4759 1.4749 1.3699 1.5126 1.5336 1.1177 1.4068 1.4149 1.4184 1.5326 1.1126 1.1107 1.1211 1.1053 1.4258 1.0872 1.4144 1.0959 1.4114 1.0951 1.0885 1.0995 1.1052 1.1041 1.1052 1.104 1.1206 1.1047 1.1215 1.1046 1.4128 1.0959 1.4157 1.0961 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 5 4 4 6 9 9 15 2 1 1 1 6 6 7 2 2 5 5 5 11 1 1 1 9 9 21 3 3 3 8 8 23 6 6 13 7 7 17 7 7 18 4 4 10 2 2 2 29 29 30 3 3 3 32 32 33 3 3 3 35 35 36 11 11 19 12 12 19 17 17 18 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 8 6 14 14 15 16 16 13 6 7 20 7 20 20 5 10 10 11 12 12 9 21 22 21 22 22 8 23 24 23 24 24 13 25 25 17 26 26 18 27 27 10 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 19 38 38 19 39 39 18 40 40 113.6118 112.4018 118.8844 128.712 113.0656 112.9272 112.1732 103.8517 111.3475 106.6726 107.7918 114.7105 108.3022 107.7613 123.5421 106.2619 130.1951 121.9447 118.6247 119.3815 107.2392 109.8687 109.9103 111.1423 110.4472 108.2343 113.3492 111.7149 108.6235 108.699 107.153 107.0111 105.4991 126.0251 128.4757 120.3339 119.897 119.7611 120.2182 118.7911 120.97 111.9846 118.9654 129.0498 107.0165 111.408 111.0972 108.9244 109.2967 109.04 109.5086 109.6177 113.714 107.9662 107.6597 108.2041 109.7254 113.1835 110.3808 108.0362 107.5816 107.7455 120.183 119.7394 120.0759 120.2892 119.7624 119.9482 119.592 120.1898 120.2173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 8 8 8 5 5 5 6 14 4 4 14 14 4 4 4 6 6 6 15 15 15 16 16 16 9 9 9 16 16 16 9 9 9 15 15 15 2 2 1 1 7 7 20 20 1 1 6 6 20 20 2 2 5 5 5 5 12 12 5 5 11 11 1 1 1 21 21 21 22 22 22 6 6 25 25 7 7 26 26 7 7 27 27 11 11 38 38 12 12 39 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 5 5 5 8 8 8 4 4 6 6 6 6 14 14 14 14 14 14 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 13 13 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 7 20 9 21 22 13 13 5 10 5 10 29 30 31 29 30 31 8 23 24 8 23 24 32 33 34 32 33 34 35 36 37 35 36 37 10 28 2 10 2 10 2 10 11 12 11 12 11 12 13 25 13 25 17 26 17 26 18 27 18 27 3 23 24 3 23 24 3 23 24 4 28 4 28 19 38 19 38 19 39 19 39 18 40 18 40 17 40 17 -70.8419 163.3142 47.8121 -166.7214 -45.8115 73.1846 0.1957 179.7595 179.6615 -0.0411 0.151 -179.5516 -5.1295 113.8365 -124.3713 174.3536 -66.6803 55.1118 -151.5437 85.2413 -32.5668 79.7374 -43.4777 -161.2857 174.9165 56.6426 -64.6097 -55.9767 -174.2506 64.4971 -173.9561 65.2891 -55.5622 56.8649 -63.8899 175.2588 -0.2785 179.8315 142.4477 -37.9261 -96.2912 83.335 24.0998 -156.2739 140.4255 -42.1401 16.6376 -165.928 -104.0519 73.3825 -0.1267 179.7896 -179.8021 0.1141 177.0453 -3.9896 -0.3703 178.5949 -177.4467 4.1934 0.0549 -178.305 76.7662 -158.375 -43.0531 -43.3352 81.5236 -163.1545 -163.4826 -38.6238 76.6981 0.2619 -179.8621 -179.6516 0.2245 0.2709 179.8077 -178.6957 0.8412 0.3614 -179.5161 178.6852 -1.1924 0.1456 179.7952 -179.3897 0.2599 -0.461 179.8894 179.4163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 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2.787980 4.508291 7.290657 0.000000 5.457216 2.072790 7.802886 2.468886 4.194110 3.407285 4.911829 5.616667 7.144680 4.266529 4.775698 6.143934 3.789117 1.099473 9.174308 7.963362 5.913220 7.063927 6.967914 3.832806 5.225851 5.359687 7.552219 7.612155 5.341281 4.089494 6.562573 4.580746 0.000000 4.323940 2.132676 6.238789 3.167744 3.249466 2.974634 4.250871 4.261438 5.734913 4.151904 4.633192 5.265828 4.181465 1.105220 7.659354 6.256669 5.863657 6.375060 6.634413 2.542903 3.651953 4.206264 6.143456 6.362768 5.106454 4.297289 5.423575 5.149931 1.794033 0.000000 4.521025 2.127963 6.909819 3.226700 3.102782 2.902277 3.456310 5.015677 6.487700 4.117648 3.368772 4.563033 4.208092 1.104081 8.203008 7.187395 4.419889 5.386193 5.328874 2.663063 4.619364 5.095836 7.125355 6.907873 5.054984 2.985710 5.061301 5.196284 1.797257 1.799074 0.000000 4.783211 8.293019 2.118787 9.367544 5.981763 7.211377 6.313238 4.572477 3.413435 7.752521 7.686701 5.498695 9.047341 8.634692 1.105231 2.669530 8.288496 6.310908 7.689672 5.977005 4.738254 5.515026 3.936649 3.566488 7.416051 8.417922 4.423917 9.874668 9.699615 8.126574 8.605556 0.000000 3.884630 7.563729 2.119207 8.496114 5.252443 6.325372 5.554901 3.905074 2.696108 6.605177 6.846155 4.893707 7.958534 8.182350 1.103957 3.398326 7.483195 5.747566 7.010107 5.571765 4.474683 4.707214 3.374747 2.302443 6.084207 7.514953 3.960732 8.692287 9.237694 7.854324 8.201979 1.786887 0.000000 4.861670 8.305114 2.182712 9.183677 6.249205 7.198595 6.868624 4.315359 2.827441 7.474883 8.221775 6.347919 8.704560 8.852131 1.120584 2.806745 9.006364 7.332601 8.618282 6.378779 4.708195 4.986055 2.917207 2.849607 7.030128 8.787845 5.349472 9.397358 9.858931 8.339342 9.029422 1.796852 1.802044 0.000000 4.761935 7.560894 2.120276 8.702734 5.640998 6.803875 6.315094 4.106927 3.412031 7.615330 7.717375 5.775541 8.699184 7.579506 2.679288 1.104668 8.523168 6.814645 8.133209 5.213310 3.704328 5.031759 3.702443 4.211955 7.599912 8.309674 4.735949 9.606507 8.568812 6.829150 7.645884 2.422230 3.663529 3.135294 0.000000 4.845247 7.499313 2.176138 8.436230 5.896189 6.753456 6.880933 3.763175 2.822160 7.325705 8.265281 6.624611 8.310573 7.715145 2.794385 1.121491 9.258377 7.826998 9.070287 5.594729 3.535324 4.385435 2.544803 3.699233 7.253111 8.684674 5.645860 9.092588 8.628018 6.937267 8.024506 3.110200 3.816502 2.689636 1.801440 0.000000 3.866666 6.107860 2.128482 7.180870 4.581536 5.509926 5.595980 2.882200 2.696690 6.343018 6.943500 5.459636 7.270505 6.122676 3.406043 1.104622 7.968435 6.714169 7.873804 4.054609 2.215568 3.653499 2.863826 3.754315 6.487573 7.337319 4.583516 8.168858 7.050230 5.306154 6.365575 3.665272 4.228757 3.829121 1.782600 1.798080 0.000000 5.747614 5.357002 8.392167 6.016509 4.753285 4.979841 3.444404 7.110518 8.119724 5.450093 2.176996 3.921109 6.040217 5.626059 9.076770 9.322437 1.095895 3.439612 2.179189 5.264364 7.326311 7.417204 9.102495 7.915046 5.670684 2.502068 5.015808 6.740899 6.177310 6.422029 4.829780 9.375620 8.525967 10.059942 9.600934 10.305848 8.991328 0.000000 4.822813 6.901823 5.938217 8.058191 4.713187 5.980786 3.444667 6.079795 6.392770 6.743603 3.919076 2.174704 7.944246 7.063952 6.161786 6.871235 3.438475 1.096085 2.180545 4.982266 6.238281 6.935465 7.512388 6.215540 6.633465 5.014780 2.519127 8.859396 8.046167 7.238889 6.339944 6.048670 5.646406 7.253058 6.753545 7.922413 6.937743 4.346860 0.000000 6.061499 6.959889 7.991806 7.896473 5.467499 6.285543 3.935295 7.473383 8.122592 6.905225 3.444507 3.445040 7.839633 7.122813 8.375890 8.953613 2.180481 2.183348 1.095981 5.871115 7.669745 8.089443 9.219122 7.875324 6.907224 4.346624 4.357824 8.641164 7.893023 7.638695 6.250285 8.419031 7.778559 9.436148 8.977908 10.003120 8.840520 2.513150 2.514442 0.000000 0.3999655 0.2607099 0.1795204 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= 227 227 227 227 227 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 10929 LenP2D= 34715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.55D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 227 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -822.153921688006 -822.232513836580 -0.078592148573 -822.430405959261 -0.197892122681 -822.452582998379 -0.022177039118 -822.478265974370 -0.025682975991 -822.479960493453 -0.001694519083 -822.480057386570 -0.000096893117 -822.480079999654 -0.000022613084 -822.480082350203 -0.000002350549 -822.480144273264 -0.000061923061 -822.480144724008 -0.000000450745 -822.480144671176 0.000000052832 -822.480144851921 -0.000000180745 -822.480144857008 -0.000000005087 -822.480144857304 -0.000000000296 -822.480144857396 -0.000000000093 -822.480144857408 -0.000000000011 -822.480144857 17 8.199683764288e+02 -4.821619447726e+03 1.725760631205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777808. IVT= 183350 IEndB= 183350 NGot= 2818572288 MDV= 2453119033 LenX= 2453119033 LenY= 2453064768 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.78954886e-01 1.88655936e-01 6.63681239e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 1 1 1 1 1 1 1 1 0.008842284 0.028421440 -0.017473994 0.004755584 -0.010335686 0.035736189 0.005518606 0.006143962 0.000851237 -0.005187914 -0.038356157 0.002785792 -0.013811980 -0.010543038 0.004845481 0.003279698 0.058261267 0.041903669 0.030288001 -0.019614201 -0.001529538 0.018577368 -0.014290152 -0.014145637 -0.016086047 0.014665901 0.002331082 -0.009928682 -0.006822944 -0.044981213 -0.011136725 0.000351257 0.011375607 -0.000435104 0.010736116 -0.018720858 -0.009051519 -0.016814027 -0.040579851 -0.000311123 0.001169097 0.003401384 -0.003728786 0.009398437 -0.003936875 -0.004006596 0.014298983 0.007022611 -0.009867866 -0.000323418 0.008777285 -0.000616906 0.006553692 -0.008696816 -0.009983372 0.009349440 -0.001954189 -0.003041222 -0.007715663 0.011686903 0.002230693 -0.001012812 0.010920494 -0.006063193 -0.010708081 -0.002785761 0.009673709 -0.013013397 0.002480565 -0.000905716 0.000750868 -0.005562692 -0.000808602 0.002813759 -0.002476981 0.001483841 -0.004685107 0.005696538 0.007359771 -0.002531779 0.000382264 -0.001435081 -0.003229020 -0.004715486 -0.000993629 -0.003344901 -0.001946968 0.006350009 0.002160010 0.008071704 -0.001188485 0.003153667 0.009379333 0.001056799 0.004605244 0.003713984 -0.001846316 -0.001119167 -0.006172209 0.014213768 -0.007788586 0.000538643 0.003407996 0.005191655 -0.000531483 0.009218458 -0.011960789 0.005088313 -0.005751937 -0.003131251 0.000516001 -0.004972808 0.000578841 0.004478638 -0.000060409 0.004197570 -0.005227093 -0.005036566 0.004538968 -0.000546074 0.058261267 0.012901554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -822.510805383863 -822.510938295821 -0.000132911957 -822.510938270024 0.000000025797 -822.511052059775 -0.000113789752 -822.511050460352 0.000001599424 -822.511052680741 -0.000002220389 -822.511052660306 0.000000020435 -822.511052699304 -0.000000038998 -822.511052699670 -0.000000000367 -822.511052699812 -0.000000000141 -822.511052699767 0.000000000045 -822.511052700 11 8.183832955308e+02 -4.741215834875e+03 1.686720387523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777808. IVT= 183350 IEndB= 183350 NGot= 2818572288 MDV= 2453119033 LenX= 2453119033 LenY= 2453064768 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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-0.00791 -0.03492 0.00149 -0.00620 0.00538 0.00819 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13242 0.85930 0.94603 0.92861 0.94993 1.23389 1.21911 0.17525 0.41319 0.40557 1.15929 0.83089 0.83218 0.74520 1.10522 0.95503 0.98124 0.36588 0.11901 0.10913 1.15938 0.83098 0.83253 0.71964 1.13863 0.94335 0.93087 0.33711 0.11019 0.08452 1.16010 0.83003 0.91274 0.80805 0.93089 0.92146 0.95840 0.30044 0.14580 0.09215 1.17438 0.81390 0.73514 0.64824 0.80588 0.88227 0.88475 0.04299 0.06942 0.11945 1.17435 0.81401 0.75729 0.34427 0.84132 0.87294 0.86553 0.17819 -0.13949 -0.09696 1.17440 0.81388 0.75500 0.42479 0.90593 0.90114 0.77392 -0.18699 -0.16357 0.22287 1.17442 0.81412 0.74743 0.60721 0.75904 0.89436 0.93069 0.01113 0.12600 0.15423 1.17434 0.81417 0.73296 0.63279 0.90231 0.83167 0.89880 0.14666 0.07307 0.15419 1.17431 0.81415 0.74641 0.54029 0.83018 0.88413 0.92956 0.24373 0.06296 0.20539 1.17438 0.81399 0.75078 0.57252 0.91204 0.94421 0.75863 0.05585 0.17514 0.24343 1.17439 0.81401 0.75269 0.56717 0.95539 0.90830 0.74747 0.19130 0.03684 0.22837 1.17440 0.81424 0.77044 0.47181 0.81829 0.92185 0.85874 0.23974 0.17680 0.09140 1.17422 0.81439 0.73616 0.70580 0.95867 0.98168 0.76155 0.20110 0.22423 0.08155 1.17431 0.81435 0.73490 0.68297 0.91597 0.86556 0.88973 0.20394 0.15130 0.18253 1.17430 0.81435 0.73439 0.68433 0.88452 0.94124 0.84743 0.17623 0.23132 0.13034 1.17441 0.81412 0.75444 0.52393 0.93516 0.91357 0.75574 0.15437 -0.03821 0.25170 1.17442 0.81413 0.75471 0.52461 0.91277 0.93724 0.75348 -0.03863 0.14816 0.24974 1.17442 0.81416 0.75559 0.53199 0.92161 0.92511 0.75434 0.04971 0.06763 0.24576 0.51257 0.29175 0.51502 0.30631 0.51296 0.28211 0.50977 0.31384 0.51145 0.26112 0.51029 0.21557 0.51548 0.22984 0.51130 0.21407 0.51316 0.23130 0.50617 0.22665 0.51056 0.25930 0.51004 0.24624 0.51326 0.26757 0.51339 0.25136 0.50917 0.30509 0.51321 0.25964 0.50806 0.30499 0.51520 0.26818 0.51622 0.25810 0.51628 0.25875 0.51613 0.25683 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 H H H H H H H H -0.263296 -0.203069 -0.087189 -0.060067 -0.176422 0.388552 0.378633 -0.218617 -0.360937 -0.431120 -0.400978 -0.375928 -0.337710 -0.639332 -0.615538 -0.618442 -0.239236 -0.230638 -0.240330 0.195674 0.178667 0.204931 0.176394 0.227426 0.274139 0.254674 0.274637 0.255538 0.267173 0.230141 0.243722 0.219169 0.235250 0.185740 0.227150 0.186946 0.216614 0.225680 0.224968 0.227032 0.00000 8.34572181e-01 4.91385124e-01 5.80584115e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1213 1.2490 1.4757 2.8701 -102.6698 -120.3457 -108.2719 -3.6372 -0.5919 -0.4400 7.7593 -9.9166 2.1572 -3.6372 -0.5919 -0.4400 -22.7222 105.1025 -13.4149 1.9510 34.6152 -8.7095 -7.1749 -21.9627 -21.8398 -0.3509 -4336.8214 -3381.0076 -657.1078 -345.7326 113.5996 -425.2254 163.3768 88.1242 49.4836 -1280.5816 -892.4527 -614.6817 19.2451 62.9050 -51.3859 0 -822.5110527 6.903E-9 8.787E-6 5.7688765,-7.3727215,1.603845,-2.704159,-0.4400273,-0.3271658 C01 [X(C15H21N3O1)] 0.8345722 0.4913851 0.5805841 @ 0.000005267 -0.000031010 -0.000011616 0.000001646 0.000024373 -0.000001023 0.000023209 0.000000094 -0.000004379 0.000006017 -0.000011672 -0.000006280 -0.000003205 0.000007328 0.000013208 -0.000006785 0.000014114 -0.000007394 -0.000012778 0.000005306 0.000021064 -0.000006566 -0.000010130 0.000016833 0.000001454 0.000010047 0.000004394 0.000000234 -0.000012935 -0.000007114 0.000020114 -0.000016154 -0.000000598 -0.000010451 0.000001668 -0.000003657 0.000005554 -0.000004200 -0.000017356 0.000016646 -0.000015542 0.000017593 -0.000000300 -0.000003210 0.000010744 -0.000012003 0.000005283 -0.000021948 -0.000009352 0.000006950 0.000004106 0.000014129 -0.000002476 0.000005335 -0.000009582 -0.000012227 -0.000007983 -0.000003097 -0.000005577 0.000001045 0.000005341 0.000004481 -0.000006042 -0.000003953 0.000009367 -0.000011719 0.000001171 0.000004953 -0.000004290 0.000004245 -0.000000537 0.000003287 -0.000000725 0.000002275 0.000005321 0.000000460 -0.000004388 -0.000004075 0.000002273 0.000001221 -0.000001109 0.000001674 -0.000004340 0.000003325 0.000003303 0.000007079 -0.000002138 -0.000005158 0.000004451 0.000002189 -0.000003468 0.000000066 0.000008583 -0.000005300 0.000007954 -0.000002135 -0.000001384 -0.000003091 0.000004976 -0.000003195 0.000010824 -0.000001195 -0.000001696 0.000005425 0.000001253 -0.000001200 0.000009580 0.000004295 -0.000003332 0.000008883 -0.000000345 -0.000000682 -0.000007108 -0.000002101 -0.000006875 -0.000003580 -0.000002963 -0.000001650 -0.000003547 -0.000000090 238.1799999999999 AuxInfo=1/0/N:15,16,14,19,17,18,11,12,10,13,9,8,7,6,5,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.2/rA:40ONNN2CC3C3CCC3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1;s2s5;s5;s1;s3s8;s6;s7;s7;s4s10;s2;s3;s3;s11;s12;s17s18;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000132412 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1799999999999 0 1 AuxInfo=1/0/N:15,16,14,19,17,18,11,12,10,13,9,8,7,6,5,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.2/rA:40ONNN2CC3C3CCC3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1;s2s5;s5;s1;s3s8;s6;s7;s7;s4s10;s2;s3;s3;s11;s12;s17s18;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2029.inp" -scrdir="/scratch/" chk=000132412-Freq.chk nprocshared=8 mem=21GB #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 000132412 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 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000138 0.000045 0.080163 0.027337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.699691e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1413.6010741689 232 540 232 70 70 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:15,16,14,19,17,18,11,12,10,13,9,8,7,6,5,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.2/rA:40ONNN2CC3C3CCC3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1;s2s5;s5;s1;s3s8;s6;s7;s7;s4s10;s2;s3;s3;s11;s12;s17s18;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.699109 0.000000 3.078371 6.378451 0.000000 4.706659 1.396293 7.400377 0.000000 1.472715 2.558791 4.302256 3.757889 0.000000 2.465510 1.390851 5.369593 2.316100 1.512617 0.000000 2.411808 3.489725 5.037552 4.626616 1.533607 2.565041 0.000000 1.470412 4.023090 2.518185 4.924487 2.462871 3.062406 3.744864 0.000000 2.417972 5.534894 1.480996 6.370860 3.759094 4.485404 4.762303 1.532570 0.000000 3.074513 2.238154 5.930417 2.317685 2.648349 1.406785 3.481639 3.587773 4.801101 0.000000 3.655011 3.555168 6.436461 4.467466 2.578814 2.943296 1.414945 4.961974 6.062729 3.649686 0.000000 2.807543 4.827208 4.654411 6.011945 2.539325 3.854096 1.418435 4.122495 4.763191 4.714893 2.446098 0.000000 4.377462 2.177610 7.133271 1.369855 3.746644 2.254740 4.581029 4.671044 5.957949 1.425776 4.475486 5.919928 0.000000 4.425636 1.464618 6.774814 2.463824 3.144840 2.574404 3.919947 4.655992 6.178238 3.675709 3.984359 5.111750 3.569041 0.000000 4.096128 7.643558 1.475891 8.622398 5.425152 6.517802 5.914581 3.780780 2.466641 6.924532 7.281518 5.297129 8.209005 8.129464 0.000000 4.077903 6.841025 1.474940 7.894064 5.051312 6.066619 5.926239 3.199305 2.463878 6.775689 7.324321 5.596503 7.825978 6.993622 2.448841 0.000000 4.789104 4.911551 7.329634 5.755907 3.873574 4.353792 2.454393 6.173708 7.126254 4.956485 1.414397 2.825237 5.748085 5.198898 8.008088 8.263770 0.000000 4.174268 5.895557 5.824990 7.019430 3.844413 5.011064 2.453399 5.518185 6.055548 5.781036 2.823019 1.411399 6.927901 6.105364 6.255675 6.778494 2.444483 0.000000 5.001891 5.935299 7.073818 6.916465 4.371644 5.217838 2.839314 6.410299 7.128059 5.888037 2.450689 2.451871 6.861307 6.145614 7.566471 8.031802 1.412810 1.415667 0.000000 2.103366 2.674355 4.266640 4.027089 1.117723 2.144566 2.155705 2.607179 3.945737 3.471332 3.174357 2.906655 4.339321 2.735239 5.540216 4.705108 4.386795 4.195983 4.801112 0.000000 2.124180 3.982025 2.688454 5.024672 2.625535 3.323162 3.944785 1.112637 2.194724 4.157655 5.172824 4.296940 5.070207 4.265317 4.132669 2.877755 6.384405 5.695797 6.607851 2.275039 0.000000 2.123247 3.694436 3.454449 4.325290 2.835963 2.850290 4.248543 1.110717 2.184447 3.057617 5.270254 4.890358 3.964045 4.530950 4.627395 4.035457 6.578019 6.273793 7.009365 3.097895 1.801400 0.000000 3.360213 6.015857 2.163053 6.706686 4.603149 5.095108 5.751571 2.169627 1.121091 5.278992 7.007193 5.854340 6.280512 6.670200 2.968973 2.641868 8.137876 7.165464 8.211337 4.721116 2.671877 2.383775 0.000000 2.486758 5.816800 2.112006 6.554768 3.946904 4.608923 4.744977 2.137675 1.105307 4.679153 5.966449 4.704350 5.934183 6.645316 2.522380 3.382129 6.947608 5.894554 6.921769 4.406722 3.065500 2.596126 1.789858 0.000000 3.014087 3.291854 5.729371 3.367252 3.035014 2.227103 3.694689 3.615449 4.545224 1.087166 3.958402 4.730915 2.267952 4.695986 6.532629 6.748962 5.136375 5.747012 5.925909 4.014470 4.421353 3.126797 5.039087 4.184679 0.000000 4.008776 2.898833 6.975359 3.592069 2.795871 2.566122 2.179220 5.164446 6.409079 3.125318 1.095935 3.440715 3.665658 3.461780 7.917511 7.810926 2.177263 3.918775 3.441198 3.395163 5.377427 5.251365 7.246876 6.337638 3.624414 0.000000 2.493684 5.210874 3.665957 6.435438 2.709542 4.173020 2.169645 3.599802 3.990903 5.039006 3.431700 1.095083 6.313805 5.479950 4.273759 4.608085 3.920014 2.186768 3.449826 2.919521 3.744756 4.528794 5.097004 4.011326 4.986209 4.336503 0.000000 5.297877 3.210280 7.970488 2.122666 4.789447 3.321433 5.566399 5.527327 6.707037 2.274491 5.366549 6.887615 1.088547 4.529559 8.981609 8.688725 6.555060 7.844356 7.706763 5.417714 5.998868 4.713069 6.929208 6.599919 2.787980 4.508291 7.290657 0.000000 5.457215 2.072789 7.802885 2.468885 4.194110 3.407284 4.911829 5.616667 7.144680 4.266529 4.775697 6.143933 3.789116 1.099473 9.174307 7.963362 5.913220 7.063927 6.967914 3.832805 5.225849 5.359686 7.552218 7.612154 5.341281 4.089494 6.562572 4.580746 0.000000 4.323940 2.132676 6.238788 3.167743 3.249466 2.974633 4.250871 4.261438 5.734913 4.151904 4.633192 5.265828 4.181465 1.105220 7.659353 6.256669 5.863657 6.375060 6.634412 2.542902 3.651952 4.206263 6.143455 6.362767 5.106453 4.297289 5.423574 5.149931 1.794033 0.000000 4.521025 2.127963 6.909819 3.226700 3.102782 2.902277 3.456311 5.015676 6.487700 4.117649 3.368773 4.563033 4.208092 1.104081 8.203008 7.187394 4.419889 5.386193 5.328873 2.663062 4.619364 5.095835 7.125355 6.907872 5.054984 2.985711 5.061300 5.196285 1.797257 1.799074 0.000000 4.783211 8.293020 2.118788 9.367545 5.981764 7.211378 6.313239 4.572477 3.413435 7.752522 7.686702 5.498695 9.047341 8.634692 1.105232 2.669530 8.288496 6.310909 7.689673 5.977005 4.738255 5.515026 3.936648 3.566488 7.416052 8.417923 4.423918 9.874668 9.699615 8.126574 8.605556 0.000000 3.884630 7.563730 2.119207 8.496114 5.252444 6.325372 5.554900 3.905073 2.696107 6.605177 6.846156 4.893707 7.958533 8.182349 1.103957 3.398326 7.483194 5.747566 7.010107 5.571765 4.474683 4.707214 3.374747 2.302442 6.084207 7.514953 3.960733 8.692287 9.237693 7.854324 8.201979 1.786888 0.000000 4.861670 8.305115 2.182712 9.183677 6.249206 7.198596 6.868624 4.315359 2.827440 7.474883 8.221776 6.347919 8.704561 8.852131 1.120584 2.806745 9.006364 7.332602 8.618282 6.378779 4.708195 4.986055 2.917206 2.849607 7.030128 8.787846 5.349472 9.397358 9.858930 8.339341 9.029422 1.796852 1.802045 0.000000 4.761935 7.560895 2.120276 8.702734 5.640998 6.803876 6.315093 4.106927 3.412031 7.615330 7.717376 5.775540 8.699184 7.579506 2.679289 1.104668 8.523168 6.814645 8.133209 5.213310 3.704328 5.031759 3.702442 4.211955 7.599912 8.309674 4.735949 9.606507 8.568811 6.829150 7.645883 2.422229 3.663530 3.135294 0.000000 4.845248 7.499314 2.176139 8.436231 5.896189 6.753457 6.880933 3.763176 2.822160 7.325705 8.265282 6.624611 8.310573 7.715145 2.794385 1.121491 9.258377 7.826998 9.070288 5.594730 3.535325 4.385435 2.544803 3.699233 7.253112 8.684675 5.645861 9.092589 8.628017 6.937267 8.024506 3.110200 3.816502 2.689636 1.801440 0.000000 3.866665 6.107860 2.128482 7.180870 4.581536 5.509926 5.595979 2.882200 2.696690 6.343018 6.943500 5.459636 7.270505 6.122675 3.406043 1.104622 7.968435 6.714169 7.873804 4.054608 2.215568 3.653498 2.863826 3.754315 6.487573 7.337320 4.583516 8.168858 7.050229 5.306153 6.365574 3.665272 4.228757 3.829121 1.782601 1.798081 0.000000 5.747614 5.357003 8.392167 6.016509 4.753285 4.979841 3.444404 7.110518 8.119725 5.450094 2.176996 3.921110 6.040217 5.626059 9.076770 9.322438 1.095895 3.439612 2.179189 5.264364 7.326311 7.417204 9.102495 7.915046 5.670684 2.502068 5.015808 6.740900 6.177311 6.422029 4.829781 9.375621 8.525968 10.059942 9.600935 10.305849 8.991328 0.000000 4.822813 6.901824 5.938217 8.058192 4.713188 5.980786 3.444667 6.079795 6.392770 6.743604 3.919077 2.174705 7.944246 7.063952 6.161787 6.871235 3.438474 1.096086 2.180545 4.982267 6.238281 6.935465 7.512388 6.215541 6.633466 5.014780 2.519128 8.859396 8.046167 7.238889 6.339944 6.048671 5.646407 7.253059 6.753546 7.922414 6.937744 4.346860 0.000000 6.061499 6.959890 7.991806 7.896474 5.467499 6.285543 3.935295 7.473383 8.122593 6.905226 3.444508 3.445040 7.839634 7.122813 8.375890 8.953613 2.180481 2.183349 1.095982 5.871116 7.669745 8.089443 9.219122 7.875324 6.907225 4.346624 4.357824 8.641165 7.893023 7.638695 6.250285 8.419032 7.778559 9.436149 8.977908 10.003121 8.840520 2.513151 2.514442 0.000000 C15H21N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:15,16,14,19,17,18,11,12,10,13,9,8,7,6,5,4,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.2/rA:40ONNN2CC3C3CCC3C3C3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1;s2s5;s5;s1;s3s8;s6;s7;s7;s4s10;s2;s3;s3;s11;s12;s17s18;s5;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3999655 0.2607099 0.1795204 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= 12246 NPrTT= 61887 LenC2= 10929 LenP2D= 34715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.55D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 227 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -822.212331913976 -822.266420512320 -0.054088598344 -822.451079196802 -0.184658684482 -822.479185777409 -0.028106580607 -822.509480957156 -0.030295179747 -822.510921701042 -0.001440743886 -822.511018142729 -0.000096441688 -822.511060029563 -0.000041886834 -822.511065252488 -0.000005222924 -822.511035678092 0.000029574396 -822.511035880674 -0.000000202583 -822.511036022193 -0.000000141519 -822.511036108675 -0.000000086482 -822.511036123018 -0.000000014343 -822.511036123501 -0.000000000482 -822.511036123644 -0.000000000143 -822.511036123624 0.000000000020 -822.511036124 17 8.183833595173e+02 -4.741215854979e+03 1.686720385169e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778196. IVT= 183738 IEndB= 183738 NGot= 2818572288 MDV= 2453118645 LenX= 2453118645 LenY= 2453064380 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606179. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 2.85D+02 6.06D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.05D+02 1.83D+00. 120 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 3.54D-01 8.29D-02. 120 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 6.70D-05 7.31D-04. 69 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.21D-08 1.07D-05. 5 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.02D-12 9.34D-08. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 4.85D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 557 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.498 10.752 202.030 4.682 4.199 140.003 334.147 33.578 342.711 8.715 5.638 252.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2502.900S 2017-07-15T09:36:11.000+02:00 -18.76222 -14.07165 -14.01315 -13.98846 -9.96860 -9.94038 -9.93920 -9.93749 -9.92085 -9.91336 -9.91237 -9.91170 -9.90897 -9.90314 -9.90280 -9.90197 -9.90180 -9.89723 -9.89327 -0.95575 -0.93373 -0.83439 -0.77625 -0.76706 -0.72923 -0.69283 -0.67155 -0.66816 -0.63623 -0.63494 -0.61517 -0.57625 -0.54380 -0.53916 -0.52512 -0.51651 -0.49936 -0.46886 -0.45852 -0.44504 -0.43189 -0.42375 -0.41207 -0.40625 -0.40358 -0.39841 -0.38880 -0.38188 -0.37679 -0.37341 -0.36743 -0.35551 -0.34620 -0.34478 -0.34298 -0.33286 -0.32441 -0.32091 -0.31826 -0.31048 -0.29941 -0.29438 -0.26976 -0.23341 -0.22309 -0.22093 -0.21886 -0.21189 -0.20325 -0.15825 -0.03863 -0.03371 -0.02540 0.02279 0.06042 0.07066 0.07936 0.08035 0.08999 0.09627 0.10340 0.10570 0.11312 0.11377 0.12145 0.13218 0.13522 0.14005 0.14235 0.14458 0.14792 0.15346 0.15716 0.16002 0.16211 0.16619 0.17041 0.17180 0.17307 0.19134 0.19413 0.19849 0.20200 0.20933 0.21561 0.22000 0.22918 0.23580 0.23889 0.24546 0.25257 0.25936 0.27270 0.27729 0.28179 0.28499 0.28989 0.29471 0.30717 0.30869 0.32437 0.32756 0.33312 0.33440 0.34483 0.34740 0.35454 0.35863 0.36780 0.37011 0.37458 0.37888 0.38296 0.38761 0.39100 0.40209 0.40823 0.41442 0.42438 0.42667 0.43114 0.44147 0.44468 0.46255 0.47614 0.48002 0.48807 0.49958 0.50709 0.51103 0.52359 0.52621 0.53994 0.57266 0.59439 0.60524 0.62110 0.63168 0.63368 0.64414 0.65001 0.66936 0.67493 0.69716 0.72650 0.72898 0.74281 0.76556 0.79072 0.83099 0.83451 0.86420 0.87847 0.89137 0.90184 0.91572 0.92511 0.93287 0.94465 0.94726 0.96587 0.97765 0.99190 1.00645 1.02155 1.02956 1.04151 1.05848 1.07415 1.07869 1.08580 1.09806 1.10386 1.12578 1.12897 1.13676 1.14408 1.15075 1.18199 1.20258 1.23245 1.25527 1.28110 1.29035 1.30419 1.36273 1.36923 1.43782 1.45628 1.49658 1.50653 1.54289 1.78221 22.32033 22.45173 22.50022 22.52785 22.54819 22.55833 22.56282 22.56876 22.59196 22.63099 22.64684 22.69163 22.69434 22.71619 22.78440 31.46539 31.52026 31.52256 41.55908 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 H H H H H H H H -0.263181 -0.202959 -0.087083 -0.060105 -0.176687 0.388358 0.378996 -0.218652 -0.361147 -0.431112 -0.401033 -0.376042 -0.337645 -0.639296 -0.615609 -0.618559 -0.239239 -0.230562 -0.240337 0.195703 0.178687 0.204936 0.176455 0.227488 0.274136 0.254642 0.274659 0.255509 0.267157 0.230134 0.243720 0.219190 0.235277 0.185781 0.227174 0.186953 0.216642 0.225683 0.224929 0.227042 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 O N N N C C C C C C C C C C C C C C C -0.263181 -0.202959 -0.087083 -0.060105 0.019015 0.388358 0.378996 0.164971 0.042796 -0.156975 -0.146390 -0.101383 -0.082136 0.101715 0.024638 0.012211 -0.013557 -0.005633 -0.013295 0.00000 9.20069470e-01 1.11414493e-01 6.45373234e-01 1.98497914e+02 1.07521911e+01 2.02030102e+02 4.68198635e+00 4.19914541e+00 1.40003265e+02 -7.3417 -6.2009 0.0004 0.0005 0.0005 7.7009 19.5910 22.1239 27.7591 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5277 21.9432 27.3993 31.7540 50.5431 65.3428 85.3988 89.8188 99.6203 182.0122 198.3434 205.4542 219.3710 236.5627 247.1397 258.9875 278.6106 305.8246 319.6466 372.5123 392.5875 403.8405 411.6727 464.5983 466.6422 572.5887 609.2504 616.3444 630.3395 652.3988 690.1465 702.2626 740.5841 754.4245 803.0170 815.2487 830.8230 857.3537 864.9923 875.2249 912.3530 933.9652 948.7095 956.5002 981.5017 984.8714 989.7624 998.6308 1026.8167 1034.9400 1037.0797 1039.0782 1049.9562 1083.5236 1086.0025 1094.2167 1121.1103 1133.4561 1138.5525 1171.8575 1173.7049 1185.6390 1189.5881 1198.1548 1231.3830 1256.4816 1265.8573 1272.8171 1295.1414 1300.2197 1305.2693 1326.9609 1360.0183 1375.0425 1379.6946 1385.0156 1420.1031 1425.3087 1435.3598 1436.1036 1457.7592 1459.8829 1462.8890 1471.7776 1474.9649 1476.2956 1477.9236 1481.1711 1481.9947 1485.7060 1527.9365 1593.3054 1613.1817 2837.8665 2842.1454 2860.5915 2877.6479 2935.0609 2989.2959 2990.8860 3018.6523 3020.5356 3045.6634 3072.0072 3075.7974 3081.7768 3121.5640 3129.9266 3132.9346 3141.7406 3152.7335 3163.9315 3221.1445 3245.7877 3.8560 3.5338 3.9880 3.6213 2.7850 5.1022 3.6175 1.0823 3.8596 4.0055 3.2232 3.5429 1.9591 1.2588 1.4474 4.5307 1.8873 4.2320 4.9843 2.6372 2.3818 2.8487 2.1613 3.1946 3.6108 3.3601 5.7512 6.1351 5.5466 4.5162 4.7624 2.1272 1.6978 3.3988 1.4943 2.5382 3.2901 1.2503 2.1114 1.6132 4.9523 1.5947 2.1047 2.9701 1.3888 2.8966 4.7121 1.3857 2.2601 1.7619 1.9567 1.7951 1.8439 1.9491 1.6769 1.4772 1.3113 1.4276 2.1201 1.0563 1.5176 1.6722 1.2904 1.9610 1.4294 2.9577 1.7201 1.9569 2.7132 1.5349 1.6851 1.4095 1.3363 1.6289 3.3828 4.3388 1.1448 1.6785 1.1595 1.9618 1.1599 1.9626 1.0534 1.0857 1.0456 1.0610 1.0906 1.2617 1.9607 1.0574 5.3349 6.2459 5.9985 1.0580 1.0659 1.0616 1.0803 1.0579 1.0391 1.0993 1.0716 1.0715 1.0880 1.1015 1.1007 1.1007 1.0845 1.0880 1.0983 1.0928 1.0960 1.1013 1.0930 1.1046 0.0009 0.0010 0.0018 0.0022 0.0042 0.0128 0.0155 0.0051 0.0226 0.0782 0.0747 0.0881 0.0555 0.0415 0.0521 0.1790 0.0863 0.2332 0.3000 0.2156 0.2163 0.2737 0.2158 0.4063 0.4633 0.6491 1.2578 1.3732 1.2985 1.1325 1.3365 0.6181 0.5486 1.1397 0.5677 0.9939 1.3381 0.5415 0.9308 0.7281 2.4287 0.8196 1.1161 1.6010 0.7883 1.6554 2.7197 0.8142 1.4040 1.1119 1.2400 1.1419 1.1977 1.3482 1.1652 1.0421 0.9711 1.0806 1.6193 0.8546 1.2318 1.3850 1.0759 1.6586 1.2770 2.7512 1.6239 1.8679 2.6814 1.5288 1.6915 1.4622 1.4563 1.8146 3.7940 4.9038 1.3603 2.0090 1.4075 2.3839 1.4522 2.4644 1.3283 1.3857 1.3402 1.3624 1.4036 1.6308 2.5372 1.3752 7.3381 9.3421 9.1973 5.0202 5.0729 5.1181 5.2705 5.3692 5.4709 5.7938 5.7532 5.7598 5.9465 6.1247 6.1355 6.1589 6.2262 6.2801 6.3517 6.3553 6.4186 6.4955 6.6819 6.8565 0.4025 0.1917 0.9023 0.0892 0.3131 0.4513 0.5720 0.0415 0.4066 2.6579 6.3731 2.4644 2.7839 2.4725 1.0408 1.2687 4.4392 3.2423 6.4417 5.7831 3.0113 0.3054 0.4673 10.5314 4.8520 7.0324 2.2125 1.8186 4.6210 3.8446 3.4791 28.9807 76.9358 15.3186 38.8452 30.4249 6.5968 0.5546 2.7860 0.2632 9.2240 8.8672 34.0242 51.2311 1.1200 17.8802 1.6654 1.5109 29.6653 34.5870 29.7675 39.9590 35.5618 8.8740 5.0912 12.3579 0.8084 7.3164 6.4624 0.2310 7.8812 9.1865 9.3228 1.2342 14.0276 7.0358 19.4857 20.9413 12.5542 16.2039 9.9900 3.9879 11.9060 1.3080 16.9996 11.4787 3.0641 5.1159 4.5573 16.8231 11.0748 12.8022 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