Gaussian 09 GINC-KIMIK2026 CBGUSER 000054107 EM64L-G09RevD.01 21-May-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 299.6470999999998 0 1 AuxInfo=1/0/N:15,16,21,22,17,19,18,13,7,6,14,20,11,8,12,10,9,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39ClOO1NNCCC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s3s4;s2s8;s9;s2s11;s8;s10;s5;s5;s11;s13;s12;s1s14s18;s17;s19s21;s6;s6;s7;s7;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22961.inp" -scrdir="/scratch/" chk=000054107.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000054107 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 21 21 22 20 10 12 9 6 8 9 7 15 16 7 23 24 25 26 10 13 11 14 12 17 19 18 27 20 28 29 30 31 32 33 34 21 35 20 36 22 37 22 38 39 1.7191 1.3728 1.3659 1.2338 1.4664 1.4368 1.4081 1.4572 1.4642 1.4643 1.5215 1.0933 1.0969 1.0983 1.0949 1.4012 1.4083 1.4775 1.4022 1.3895 1.4015 1.3973 1.399 1.0856 1.3898 1.0879 1.094 1.096 1.0971 1.0957 1.0961 1.0958 1.3965 1.0872 1.3891 1.0872 1.3932 1.0866 1.3934 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 8 7 7 15 4 4 4 7 7 23 5 5 5 6 6 25 4 4 10 3 3 4 2 2 8 9 9 12 2 2 11 8 8 18 10 10 20 5 5 5 29 29 30 5 5 5 32 32 33 11 11 21 13 13 20 12 12 22 1 1 14 17 17 22 19 19 21 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 8 9 9 15 16 16 7 23 24 23 24 24 6 25 26 25 26 26 10 13 13 4 11 11 8 14 14 12 17 17 11 19 19 18 27 27 20 28 28 29 30 31 30 31 31 32 33 34 33 34 34 21 35 35 20 36 36 22 37 37 14 18 18 22 38 38 21 39 39 112.7789 117.1219 116.9043 125.9303 110.6527 110.6524 110.2479 111.2278 106.679 110.1911 115.2308 108.528 104.7579 110.3345 109.3827 109.9993 108.1382 112.8294 106.0069 122.4878 120.4221 117.0247 123.7047 115.5724 120.5676 122.5468 115.6547 121.5862 122.32 118.4363 119.1523 121.2882 117.8738 120.7848 121.5672 122.2531 116.1514 120.1579 119.5178 120.3242 112.099 112.5585 110.2327 109.5222 104.5963 107.4327 110.5906 112.2023 110.5589 108.3824 106.5307 108.3748 120.2605 121.0131 118.7263 120.1677 119.0336 120.7986 119.8242 120.4759 119.6992 120.2534 120.2625 119.4815 120.0948 119.9323 119.9709 119.87 120.0697 120.0598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D92 D93 D94 D95 D96 D97 12 12 10 10 8 8 8 9 9 9 6 6 9 9 6 6 8 8 15 15 15 16 16 16 7 7 7 16 16 16 7 7 7 15 15 15 4 4 4 23 23 23 24 24 24 4 4 13 13 4 4 10 10 3 3 4 4 2 2 8 8 9 9 17 17 9 9 12 12 2 2 11 11 8 8 27 27 10 10 28 28 11 11 35 35 13 13 36 36 12 12 37 37 17 17 38 38 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 10 10 12 12 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 8 14 11 19 7 23 24 7 23 24 10 13 10 13 3 11 3 11 6 25 26 6 25 26 29 30 31 29 30 31 32 33 34 32 33 34 5 25 26 5 25 26 5 25 26 2 14 2 14 18 27 18 27 12 17 12 17 20 28 20 28 2 19 2 19 21 35 21 35 22 37 22 37 20 36 20 36 1 18 1 18 22 38 22 38 1 14 1 14 21 39 21 39 19 39 19 39 67.7242 -117.4961 -67.7573 114.8754 -61.8831 64.5411 177.7147 120.3712 -113.2046 -0.031 153.3372 -23.6344 -29.1455 153.8828 -8.3851 166.8807 174.0929 -10.6413 -58.3907 -177.2284 66.7235 179.1079 60.2702 -55.7779 73.3718 -50.6303 -170.5542 -163.8911 72.1068 -47.8171 -176.3057 62.5503 -58.5616 60.957 -60.187 178.7012 178.7913 -61.6151 55.3044 57.2299 176.8235 -66.257 -59.8298 59.7638 176.6833 -2.5554 -177.0304 174.5132 0.0381 178.0825 -3.9285 0.9499 178.9389 -139.3163 37.1745 45.0491 -138.46 -175.8595 4.056 -1.0251 178.8904 -1.6437 175.6472 -178.1104 -0.8194 -176.8321 3.2624 -0.2276 179.8669 178.697 -1.6123 1.3158 -178.9935 -0.9617 178.916 -179.0671 0.8105 -178.3978 1.0213 1.6874 -178.8935 0.7781 -179.7413 -179.3143 0.1663 179.3695 -0.0495 -0.5059 -179.9249 -0.7539 179.5059 179.553 -0.1872 -0.2827 179.4575 -179.7631 -0.0229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 234 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 39 39 39 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= 14535 NPrTT= 73665 LenC2= 12636 LenP2D= 40159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.09D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00235 0.00416 0.00724 0.00760 0.00842 0.01175 0.01676 0.01749 0.01882 0.01967 0.02055 0.02090 0.02105 0.02116 0.02126 0.02138 0.02150 0.02154 0.02159 0.02170 0.02180 0.02188 0.02197 0.02236 0.02293 0.03166 0.04630 0.04944 0.05353 0.05693 0.05766 0.07047 0.07086 0.07363 0.07523 0.09035 0.09660 0.12355 0.12651 0.14643 0.15424 0.15944 0.15966 0.15987 0.15997 0.15999 0.16015 0.16059 0.16087 0.16140 0.16179 0.16303 0.17505 0.18842 0.19516 0.20158 0.21633 0.21960 0.22428 0.22591 0.22656 0.23694 0.24229 0.24375 0.24833 0.24882 0.25145 0.27774 0.28939 0.30690 0.31680 0.33460 0.33796 0.33982 0.34073 0.34142 0.34157 0.34175 0.34376 0.34488 0.34574 0.34873 0.35071 0.35137 0.35161 0.35225 0.35273 0.35314 0.35385 0.36118 0.37201 0.38261 0.38506 0.39466 0.40121 0.41784 0.41968 0.43318 0.44950 0.45155 0.45622 0.45900 0.46157 0.46243 0.46661 0.47216 0.48790 0.49754 0.51225 0.87832 RFO step: Lambda=-1.04981977D-08. 1 2 3 0.00134520 0.00000117 0.00000000 0.00000074 0.00000003 0.00000003 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 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 D92 D93 D94 D95 D96 D97 3.44070 2.68552 2.69874 2.40473 2.82682 2.71083 2.65635 2.79302 2.78769 2.78899 2.93204 2.07889 2.08236 2.08362 2.11205 2.68351 2.68529 2.84092 2.66202 2.67840 2.68518 2.66243 2.66363 2.06775 2.65509 2.06492 2.08752 2.11608 2.08792 2.08904 2.11503 2.08562 2.66020 2.06825 2.66131 2.06565 2.66554 2.06724 2.67642 2.06851 2.06972 2.00309 2.07575 2.01592 2.18848 1.97931 1.99075 1.96286 1.94657 1.89451 1.91289 1.90886 1.89655 1.90409 1.92169 1.90652 1.96236 1.88835 1.90609 1.87693 2.13226 2.10078 2.04910 2.08921 2.08475 2.10915 2.11842 2.03715 2.12732 2.17858 2.04002 2.05403 2.12495 2.03155 2.12570 2.12466 2.08442 2.07402 2.07282 2.07830 2.13200 1.92783 1.97286 1.91618 1.87919 1.87824 1.88656 1.91146 1.98294 1.91442 1.88100 1.88362 1.88764 2.11631 2.05173 2.11449 2.07302 2.10419 2.10595 2.08511 2.07228 2.12579 2.07976 2.08454 2.11881 2.09149 2.09376 2.09777 2.09325 2.08963 2.10030 1.11285 -2.05467 -1.01732 2.17118 -1.93610 0.16807 2.24613 1.28461 -2.89440 -0.81635 2.38681 -0.70429 -0.84240 2.34968 0.12899 -3.00024 -2.92765 0.22630 -1.48316 2.72871 0.64650 2.52263 0.45131 -1.63089 0.92298 -1.18375 2.99156 -3.06896 1.10750 -1.00038 -3.00772 1.17131 -0.94352 0.98998 -1.11418 3.05418 2.99927 -1.20148 0.83661 0.90353 2.98596 -1.25913 -1.17339 0.90904 2.94714 0.04869 -3.06562 3.14121 0.02690 3.06075 -0.09504 -0.03270 3.09470 -2.53265 0.44925 0.59661 -2.70468 -3.11391 0.01520 0.00161 3.13072 -0.13070 2.96145 -3.11142 -0.01927 -3.00006 0.10308 -0.00643 3.09670 3.11849 -0.02202 0.02383 -3.11668 0.00989 -3.13994 -3.11760 0.01576 3.12800 -0.02597 -0.00071 3.12850 0.02716 -3.13409 -3.07459 0.04734 -3.13365 0.02036 0.01619 -3.11299 -0.00251 3.13910 3.13796 -0.00362 -0.02251 3.11906 3.13878 -0.00283 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 0.00002 -0.00006 0.00002 0.00003 0.00000 0.00001 0.00003 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00005 -0.00004 0.00007 0.00001 0.00008 -0.00007 0.00009 -0.00008 -0.00001 -0.00001 -0.00012 0.00003 0.00004 0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00005 0.00002 0.00003 -0.00006 0.00004 0.00002 0.00006 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00002 0.00001 -0.00001 0.00007 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00002 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00017 0.00014 0.00001 0.00002 -0.00131 -0.00141 -0.00142 -0.00094 -0.00104 -0.00105 0.00022 0.00016 -0.00018 -0.00025 0.00002 0.00011 0.00042 0.00050 -0.00029 -0.00027 -0.00033 -0.00033 -0.00030 -0.00037 -0.00050 -0.00044 -0.00044 -0.00043 -0.00037 -0.00037 0.00007 0.00007 0.00009 0.00005 0.00006 0.00008 -0.00081 -0.00083 -0.00079 -0.00072 -0.00074 -0.00070 -0.00065 -0.00067 -0.00063 -0.00018 -0.00015 -0.00012 -0.00008 0.00013 0.00012 0.00006 0.00005 -0.00033 -0.00025 -0.00041 -0.00033 0.00007 0.00006 0.00003 0.00002 0.00009 0.00008 0.00001 0.00000 -0.00006 -0.00006 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00004 0.00004 0.00005 -0.00003 -0.00001 -0.00003 -0.00001 -0.00005 -0.00006 -0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00006 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00006 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00009 -0.00002 0.00000 0.00001 0.00004 -0.00014 -0.00007 -0.00001 -0.00002 -0.00006 0.00007 0.00002 0.00000 0.00005 -0.00007 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00008 0.00007 0.00001 -0.00003 0.00003 0.00001 -0.00008 0.00008 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00005 0.00000 0.00001 -0.00004 -0.00001 0.00000 -0.00004 -0.00004 0.00006 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00028 0.00026 -0.00030 -0.00028 -0.00015 -0.00007 -0.00012 -0.00007 0.00001 -0.00004 0.00014 0.00015 0.00005 0.00006 -0.00006 -0.00020 0.00003 -0.00010 0.00016 0.00019 0.00021 0.00035 0.00039 0.00041 -0.00005 -0.00002 -0.00002 -0.00028 -0.00025 -0.00026 -0.00019 -0.00013 -0.00017 -0.00005 0.00001 -0.00003 -0.00020 -0.00026 -0.00024 -0.00022 -0.00028 -0.00026 -0.00027 -0.00033 -0.00031 -0.00011 -0.00009 -0.00012 -0.00009 0.00007 0.00005 0.00008 0.00005 -0.00004 0.00001 0.00010 0.00015 0.00007 0.00003 0.00004 0.00000 0.00011 0.00008 0.00005 0.00003 -0.00005 -0.00005 -0.00001 -0.00001 -0.00005 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00004 0.00007 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00005 -0.00002 -0.00005 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00005 0.00005 0.00001 -0.00001 0.00000 -0.00007 0.00005 0.00002 0.00006 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00011 0.00000 0.00000 -0.00004 0.00000 -0.00007 -0.00006 0.00007 -0.00009 0.00003 -0.00001 0.00001 -0.00002 -0.00007 -0.00004 0.00004 0.00001 0.00002 0.00004 -0.00001 0.00002 0.00000 -0.00005 0.00004 0.00001 -0.00014 0.00011 0.00002 0.00003 -0.00001 0.00000 -0.00009 0.00008 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00002 -0.00006 0.00005 0.00000 -0.00004 -0.00002 0.00005 -0.00001 0.00004 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00046 0.00040 -0.00030 -0.00026 -0.00146 -0.00149 -0.00154 -0.00101 -0.00103 -0.00109 0.00037 0.00031 -0.00013 -0.00019 -0.00003 -0.00009 0.00045 0.00040 -0.00013 -0.00008 -0.00012 0.00003 0.00008 0.00004 -0.00055 -0.00046 -0.00046 -0.00071 -0.00063 -0.00063 -0.00013 -0.00006 -0.00008 0.00000 0.00007 0.00005 -0.00101 -0.00109 -0.00103 -0.00094 -0.00102 -0.00096 -0.00092 -0.00100 -0.00094 -0.00029 -0.00024 -0.00024 -0.00018 0.00020 0.00016 0.00014 0.00011 -0.00037 -0.00024 -0.00032 -0.00019 0.00014 0.00008 0.00008 0.00002 0.00019 0.00016 0.00006 0.00003 -0.00011 -0.00011 0.00001 0.00001 -0.00007 -0.00005 -0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00003 0.00007 0.00008 0.00012 -0.00004 -0.00003 -0.00004 -0.00003 -0.00006 -0.00010 -0.00005 -0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00004 0.00004 0.00002 0.00002 3.44064 2.68556 2.69874 2.40473 2.82682 2.71076 2.65641 2.79303 2.78775 2.78901 2.93207 2.07890 2.08238 2.08361 2.11204 2.68352 2.68529 2.84089 2.66198 2.67843 2.68518 2.66240 2.66362 2.06775 2.65511 2.06492 2.08750 2.11607 2.08792 2.08902 2.11504 2.08563 2.66020 2.06825 2.66130 2.06566 2.66556 2.06724 2.67640 2.06851 2.06972 2.00298 2.07575 2.01592 2.18844 1.97931 1.99067 1.96280 1.94664 1.89442 1.91292 1.90886 1.89656 1.90407 1.92162 1.90648 1.96240 1.88836 1.90611 1.87697 2.13225 2.10079 2.04909 2.08917 2.08479 2.10916 2.11828 2.03726 2.12734 2.17861 2.04001 2.05403 2.12486 2.03163 2.12570 2.12465 2.08440 2.07405 2.07281 2.07833 2.13197 1.92784 1.97283 1.91620 1.87913 1.87830 1.88656 1.91142 1.98292 1.91447 1.88098 1.88366 1.88764 2.11630 2.05171 2.11452 2.07304 2.10419 2.10592 2.08511 2.07228 2.12579 2.07975 2.08456 2.11880 2.09149 2.09376 2.09776 2.09326 2.08961 2.10031 1.11330 -2.05428 -1.01762 2.17093 -1.93756 0.16659 2.24459 1.28360 -2.89544 -0.81744 2.38717 -0.70399 -0.84253 2.34949 0.12895 -3.00033 -2.92720 0.22670 -1.48329 2.72863 0.64638 2.52266 0.45139 -1.63086 0.92243 -1.18421 2.99110 -3.06967 1.10687 -1.00100 -3.00784 1.17125 -0.94360 0.98998 -1.11411 3.05423 2.99827 -1.20257 0.83558 0.90260 2.98495 -1.26009 -1.17430 0.90804 2.94619 0.04840 -3.06586 3.14097 0.02672 3.06094 -0.09487 -0.03256 3.09480 -2.53302 0.44901 0.59630 -2.70487 -3.11377 0.01529 0.00168 3.13074 -0.13051 2.96161 -3.11136 -0.01925 -3.00017 0.10296 -0.00642 3.09672 3.11842 -0.02207 0.02380 -3.11668 0.00988 -3.13996 -3.11757 0.01577 3.12803 -0.02591 -0.00063 3.12862 0.02712 -3.13412 -3.07463 0.04732 -3.13371 0.02026 0.01614 -3.11308 -0.00252 3.13909 3.13793 -0.00364 -0.02247 3.11910 3.13881 -0.00280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.006826 0.001345 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.581341e-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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 21 21 22 20 10 12 9 6 8 9 7 15 16 7 23 24 25 26 10 13 11 14 12 17 19 18 27 20 28 29 30 31 32 33 34 21 35 20 36 22 37 22 38 39 1.8207 1.4211 1.4281 1.2725 1.4959 1.4345 1.4057 1.478 1.4752 1.4759 1.5516 1.1001 1.1019 1.1026 1.1176 1.4201 1.421 1.5034 1.4087 1.4173 1.4209 1.4089 1.4095 1.0942 1.405 1.0927 1.1047 1.1198 1.1049 1.1055 1.1192 1.1037 1.4077 1.0945 1.4083 1.0931 1.4105 1.0939 1.4163 1.0946 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 6 8 7 7 15 4 4 4 7 7 23 5 5 5 6 6 25 4 4 10 3 3 4 2 2 8 9 9 12 2 2 11 8 8 18 10 10 20 5 5 5 29 29 30 5 5 5 32 32 33 11 11 21 13 13 20 12 12 22 1 1 14 17 17 22 19 19 21 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 8 9 9 15 16 16 7 23 24 23 24 24 6 25 26 25 26 26 10 13 13 4 11 11 8 14 14 12 17 17 11 19 19 18 27 27 20 28 28 29 30 31 30 31 31 32 33 34 33 34 34 21 35 35 20 36 36 22 37 37 14 18 18 22 38 38 21 39 39 114.7686 118.9317 115.5037 125.3907 113.406 114.0613 112.4635 111.53 108.5473 109.6006 109.3699 108.6644 109.0964 110.1049 109.2355 112.4349 108.1944 109.2109 107.5404 122.1697 120.3656 117.4046 119.7031 119.4476 120.8455 121.3763 116.72 121.8864 124.8237 116.8843 117.6875 121.7506 116.3994 121.7934 121.7341 119.4284 118.8326 118.7637 119.0778 122.1545 110.4563 113.0365 109.7893 107.6694 107.6153 108.0917 109.5186 113.6143 109.6882 107.7731 107.9233 108.1538 121.2554 117.5555 121.1516 118.7753 120.5612 120.6618 119.4682 118.7328 121.7989 119.1617 119.4355 121.399 119.8336 119.9635 120.1933 119.9346 119.7269 120.3385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D91 D92 D93 D94 D95 D96 12 12 10 10 8 8 8 9 9 9 6 6 9 9 6 6 8 8 15 15 15 16 16 16 7 7 7 16 16 16 7 7 7 15 15 15 4 4 4 23 23 23 24 24 24 4 4 13 13 4 4 10 10 3 3 4 4 2 2 8 8 9 9 17 17 9 9 12 12 2 2 11 11 8 8 27 27 10 10 28 28 11 11 35 35 13 13 36 36 12 12 37 37 17 17 38 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 10 10 12 12 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 8 14 11 19 7 23 24 7 23 24 10 13 10 13 3 11 3 11 6 25 26 6 25 26 29 30 31 29 30 31 32 33 34 32 33 34 5 25 26 5 25 26 5 25 26 2 14 2 14 18 27 18 27 12 17 12 17 20 28 20 28 2 19 2 19 21 35 21 35 22 37 22 37 20 36 20 36 1 18 1 18 22 38 22 38 1 14 1 14 21 39 21 39 19 39 19 63.7616 -117.7241 -58.2882 124.3997 -110.9302 9.6298 128.6935 73.6029 -165.837 -46.7733 136.7539 -40.353 -48.2661 134.627 7.3905 -171.9012 -167.7421 12.9663 -84.9786 156.3433 37.042 144.5361 25.858 -93.4433 52.8829 -67.8238 171.4038 -175.8383 63.455 -57.3174 -172.3296 67.1109 -54.0599 56.7218 -63.8378 174.9914 171.8455 -68.84 47.9341 51.7687 171.0832 -72.1428 -67.2301 52.0843 168.8584 2.7898 -175.6473 179.9781 1.541 175.3678 -5.4452 -1.8738 177.3131 -145.11 25.7399 34.1835 -154.9667 -178.4139 0.871 0.0922 179.3772 -7.4886 169.6786 -178.2715 -1.1043 -171.8908 5.9058 -0.3685 177.4281 178.6761 -1.2615 1.3653 -178.5723 0.5665 -179.9055 -178.6252 0.9028 179.221 -1.4882 -0.0409 179.2499 1.5562 -179.57 -176.1611 2.7126 -179.5446 1.1665 0.9279 -178.3609 -0.1439 179.857 179.7918 -0.2073 -1.2898 178.7092 179.839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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7.909418 5.808263 5.831356 2.119076 4.499196 3.418484 6.827258 6.300670 7.763036 7.677713 8.323405 7.174303 8.828892 2.681047 1.105470 8.525849 8.306807 9.613160 9.048720 9.798843 10.287351 4.690720 4.491620 3.565502 4.010710 6.774136 9.604906 3.677562 3.118308 2.441383 0.000000 10.096088 6.868034 5.351734 5.352470 2.180421 4.332071 2.860274 6.317458 5.706299 6.977523 6.890779 7.338397 6.952332 8.065920 2.804779 1.119228 7.797600 8.040135 8.527610 8.522232 8.940660 9.263312 4.715546 4.627898 2.835009 3.056052 6.823096 8.692384 3.825880 2.682851 3.138307 1.797245 0.000000 10.402201 6.966783 4.360974 4.933020 2.119858 3.824187 2.694231 6.155325 5.047951 7.036030 6.360112 7.132679 6.780618 8.269439 3.402253 1.103665 7.046794 8.048484 8.353420 8.695975 8.290096 8.873280 4.420662 3.689177 2.302190 3.451342 6.473851 9.002818 4.232430 3.812878 3.675842 1.786359 1.800134 0.000000 8.751858 4.635567 2.500933 3.964581 6.786364 4.910879 5.526842 4.782365 2.635873 5.087405 2.157731 3.411201 5.816054 6.292521 7.918137 7.345841 1.094472 6.904173 3.913975 7.096534 2.184848 3.443459 5.823232 4.679875 4.959868 5.875063 5.984296 6.767748 7.788216 8.320332 8.787989 8.281248 7.726154 6.743822 0.000000 2.932517 5.329859 6.822073 4.654243 6.776864 5.023566 6.171903 3.461301 5.833122 3.909982 6.244954 6.093443 2.179095 3.443046 6.400245 8.244013 7.373083 1.093097 7.095887 2.179057 8.211454 8.094959 4.268976 5.606103 7.017894 6.013764 2.493112 4.359424 5.348636 6.760808 7.065341 8.764558 8.675125 8.665356 7.766728 0.000000 6.419275 2.589710 5.731251 5.183063 8.345814 6.592320 6.889534 4.816622 4.740420 3.678551 3.445637 2.159519 5.971030 4.048718 8.839920 9.117369 3.914098 6.226151 1.093939 5.384187 3.450983 2.193746 7.107292 7.208130 6.767658 6.357963 6.884102 3.607408 8.528053 8.692707 9.937561 10.184079 9.002460 9.020048 5.006985 7.265133 0.000000 9.420692 5.331457 4.846731 5.901472 8.991428 7.104694 7.618576 6.330658 4.661405 6.103493 3.453068 3.904987 7.427756 7.026446 10.032377 9.513698 2.172334 8.218321 3.440176 8.029183 1.094609 2.182528 7.955789 7.064919 7.049257 7.709818 7.846755 7.145285 9.873780 10.267469 10.986995 10.520007 9.713606 8.940096 2.521015 9.135124 4.361868 0.000000 8.447752 4.582831 6.067561 6.363651 9.622840 7.761572 8.151903 6.355361 5.435295 5.582427 3.945004 3.427497 7.506688 6.156534 10.408767 10.243931 3.438139 7.962691 2.172860 7.350473 2.184613 1.095249 8.470501 8.067257 7.758296 7.892554 8.226805 5.894209 10.177641 10.414900 11.465799 11.318173 10.235945 9.884806 4.354588 8.949035 2.530172 2.520022 0.000000 0.2501679 0.2056790 0.1239156 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= 251 251 252 252 252 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 73665 LenC2= 12548 LenP2D= 39577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.74D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 250 250 251 251 251 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1376.29355044629 -1376.19303324537 0.100517200916 -1376.49692790712 -0.303894661751 -1376.62863530896 -0.131707401839 -1376.67959256448 -0.050957255519 -1376.68551653650 -0.005923972021 -1376.68629787936 -0.000781342856 -1376.68643271292 -0.000134833569 -1376.68644875314 -0.000016040211 -1376.68659401425 -0.000145261117 -1376.68659322239 0.000000791858 -1376.68659453838 -0.000001315983 -1376.68659468859 -0.000000150211 -1376.68659483018 -0.000000141591 -1376.68659483337 -0.000000003188 -1376.68659483358 -0.000000000214 -1376.68659483367 -0.000000000091 -1376.68659483361 0.000000000060 -1376.68659483 18 1.372390489576e+03 -7.025756766235e+03 2.377923269224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.39693570e-01 -7.59529799e-01 -7.35017352e-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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001406349 -0.046153617 0.001136732 0.006716356 -0.004440795 0.033303114 0.022719576 0.049116054 0.000265846 -0.008059751 -0.003866330 0.004920543 0.008104503 0.008230619 -0.002669198 -0.003039436 0.003569683 -0.001514456 -0.001051155 0.009748417 0.003647367 0.003658163 0.018719322 -0.008627754 -0.010023349 -0.030760603 -0.001479056 0.015905913 -0.025639332 0.000196454 0.006029063 -0.006394011 -0.005551772 -0.035862964 0.012012438 -0.006364995 0.002931373 -0.004823245 -0.007127748 -0.007025144 -0.000236960 0.002907079 0.010297520 0.011707950 -0.006291215 0.002179180 0.010060641 0.004582949 -0.005283000 0.006965747 -0.006435373 0.011574637 0.003439771 -0.008586145 -0.004880880 -0.008945912 0.004732456 -0.000579548 0.027701714 0.000537979 -0.003656028 0.009381286 -0.007103208 -0.009858830 -0.004095497 0.002048221 0.007589810 -0.004585402 -0.004786458 -0.005512887 0.002892208 0.003827594 -0.001907312 0.003500363 0.003981958 -0.002146506 -0.016004171 -0.001382491 0.002049886 0.005511366 -0.000940178 -0.003557842 0.000963563 0.003011036 -0.005469570 0.001187931 -0.003536091 -0.000887761 -0.015284519 -0.003092711 0.005475501 0.000943130 0.002250326 0.004767121 0.002076893 -0.002676623 0.003123144 -0.014541012 0.002334645 -0.003660693 0.001166191 0.004889988 0.005843403 0.003641355 0.000256650 0.002838983 -0.003365560 -0.002102366 0.001705176 -0.004705219 0.004100213 -0.003667019 0.003502176 -0.003315473 -0.005973286 -0.002196632 0.000652162 0.049116054 0.010924844 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1376.71404695957 -1376.71406583127 -0.000018871699 -1376.71406576384 0.000000067426 -1376.71406593841 -0.000000174571 -1376.71406594087 -0.000000002459 -1376.71406594746 -0.000000006589 -1376.71406594793 -0.000000000475 -1376.71406594798 -0.000000000045 -1376.71406594797 0.000000000005 -1376.71406595 9 1.370914323013e+03 -6.941930580901e+03 2.337146887492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O 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0.81358 0.76919 0.96401 0.95197 1.16179 0.12285 0.05210 0.42712 1.15934 0.83102 0.82799 0.71781 0.89324 0.93480 1.19369 0.06599 0.06561 0.39728 1.17436 0.81408 0.73879 0.64072 0.74769 0.95562 0.92001 0.07339 0.16542 0.13623 1.17434 0.81420 0.73205 0.63760 0.79634 0.95510 0.87830 0.02644 0.22702 0.12761 1.17433 0.81400 0.75839 0.34385 0.87145 0.81837 0.89949 0.09775 -0.08643 -0.03607 1.17450 0.81395 0.78661 0.27250 0.88944 0.84637 0.75911 0.10811 0.05149 0.17281 1.17443 0.81384 0.76873 0.34454 0.85114 0.91404 0.77141 0.14169 -0.04491 0.05830 1.17430 0.81383 0.74964 0.47289 0.89643 0.88845 0.84036 -0.02734 -0.05997 0.12109 1.17446 0.81376 0.77059 0.36150 0.85190 0.81864 0.85292 -0.02218 0.07112 0.10862 1.17436 0.81406 0.75223 0.54230 0.83959 0.91724 0.86511 0.22588 0.05441 0.14598 1.17434 0.81403 0.75067 0.55091 0.84639 0.90599 0.88214 0.18633 0.07183 0.13230 1.17430 0.81434 0.73465 0.68832 0.89464 0.84512 0.93387 0.18133 0.13575 0.21698 1.17431 0.81435 0.73487 0.68709 0.93174 0.85435 0.88591 0.22009 0.14332 0.17643 1.17441 0.81399 0.75685 0.56309 0.90957 0.89740 0.79542 0.01634 0.17409 0.21962 1.17436 0.81410 0.75149 0.53600 0.82789 0.90913 0.88475 0.15615 0.03704 0.14632 1.17436 0.81406 0.75252 0.54348 0.89103 0.90429 0.82999 0.04747 0.16006 0.22705 1.17449 0.81400 0.74907 0.65248 0.87193 0.75579 0.91027 0.14577 -0.04679 0.06906 1.17439 0.81416 0.75304 0.53846 0.92090 0.88719 0.80468 0.08612 0.10885 0.16378 1.17444 0.81414 0.75886 0.52919 0.92949 0.86904 0.79773 0.13247 0.02285 0.17385 0.51802 0.26459 0.50873 0.22965 0.51372 0.22202 0.51096 0.29227 0.51327 0.23357 0.50625 0.21434 0.51536 0.26787 0.50845 0.29641 0.51318 0.26010 0.51322 0.26617 0.50959 0.29979 0.51343 0.24906 0.51008 0.21631 0.51084 0.22921 0.51058 0.23261 0.51488 0.24872 0.51483 0.24881 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 Cl O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.047019 -0.304179 -0.262953 -0.252792 -0.086762 -0.366318 -0.368989 0.344871 0.125113 0.206799 0.130330 0.198666 -0.331167 -0.314927 -0.619296 -0.622461 -0.320783 -0.237225 -0.344311 -0.096052 -0.251579 -0.202063 0.217392 0.261614 0.264255 0.196775 0.253156 0.279407 0.216778 0.195145 0.226720 0.220605 0.190619 0.237508 0.273604 0.259954 0.256808 0.236404 0.236355 0.00000 -2.99030360e-02 -2.51733008e-01 -2.09598165e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0760 -0.6398 -0.0533 0.6465 -114.5909 -149.5794 -133.7486 -3.1334 -3.4901 0.6692 18.0487 -16.9398 -1.1090 -3.1334 -3.4901 0.6692 -87.3893 179.1779 79.5072 -29.4577 71.3484 61.8765 -4.9030 40.3358 49.3210 29.1497 -4933.9116 -5361.3231 -1013.4794 -326.4997 39.8261 -285.8929 -666.6444 47.4453 -578.5021 -1672.1498 -1083.9719 -1008.5287 -179.6772 32.7829 -112.7297 0 -1376.7140659 3.517E-9 8.461E-6 13.4187971,-12.5943025,-0.8244946,-2.3295757,-2.5948131,0.4975391 C01 [X(C17H17Cl1N2O2)] -0.029903 -0.251733 -0.0209598 @ 0.000000686 0.000010186 0.000003819 0.000016094 0.000023225 0.000010168 0.000008824 -0.000002599 -0.000005423 0.000005772 -0.000022306 -0.000006454 -0.000011351 0.000000273 -0.000013024 0.000009561 0.000000953 0.000000570 -0.000005341 -0.000003343 0.000008394 0.000012156 0.000026331 -0.000002798 -0.000016000 0.000002959 0.000014004 -0.000013318 -0.000032027 -0.000006294 0.000009932 0.000009595 -0.000006371 -0.000025054 -0.000016841 0.000004554 0.000002172 -0.000003129 0.000002511 -0.000003244 0.000018341 0.000003583 0.000011334 -0.000007039 -0.000001642 -0.000003817 0.000008578 0.000010978 0.000001476 -0.000002796 -0.000005331 -0.000003222 0.000002945 0.000009497 0.000010142 0.000000479 -0.000007830 0.000005634 -0.000015778 -0.000011299 -0.000005080 -0.000007609 0.000002916 -0.000000093 0.000012784 -0.000009404 -0.000001401 -0.000000336 -0.000004644 -0.000007451 -0.000003832 0.000000098 0.000003753 0.000009632 -0.000003459 -0.000002011 -0.000000623 0.000001380 0.000001035 0.000002591 0.000002309 0.000000607 -0.000002481 -0.000000557 0.000000326 -0.000002175 0.000014891 -0.000001798 -0.000000982 -0.000000815 0.000002045 0.000000239 0.000001465 -0.000003761 -0.000004353 0.000002627 -0.000000841 -0.000002018 -0.000000007 -0.000001676 0.000005115 0.000001024 0.000002576 -0.000000953 -0.000002231 0.000001736 -0.000002874 0.000002467 -0.000000696 0.000001009 -0.000002195 0.000000602 -0.000000390 -0.000003396 -0.000000311 -0.000000751 -0.000004079 299.6470999999998 AuxInfo=1/0/N:15,16,21,22,17,19,18,13,7,6,14,20,11,8,12,10,9,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39ClOO1NNCCC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s3s4;s2s8;s9;s2s11;s8;s10;s5;s5;s11;s13;s12;s1s14s18;s17;s19s21;s6;s6;s7;s7;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000054107 EM64L-G09RevD.01 21-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H17ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.6470999999998 0 1 AuxInfo=1/0/N:15,16,21,22,17,19,18,13,7,6,14,20,11,8,12,10,9,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39ClOO1NNCCC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s3s4;s2s8;s9;s2s11;s8;s10;s5;s5;s11;s13;s12;s1s14s18;s17;s19s21;s6;s6;s7;s7;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24481.inp" -scrdir="/scratch/" chk=000054107-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 000054107 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000135 0.000044 0.045364 0.012957 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.461359e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1857.1553250819 262 608 262 83 83 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 39 39 39 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 0 299.6470999999998 AuxInfo=1/0/N:15,16,21,22,17,19,18,13,7,6,14,20,11,8,12,10,9,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39ClOO1NNCCC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s3s4;s2s8;s9;s2s11;s8;s10;s5;s5;s11;s13;s12;s1s14s18;s17;s19s21;s6;s6;s7;s7;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.193009 0.000000 8.253821 4.206101 0.000000 6.087434 2.924336 2.316887 0.000000 8.580327 5.955132 4.300763 3.806710 0.000000 6.885117 4.227194 2.696071 1.495888 2.483624 0.000000 7.725406 4.550760 3.124586 2.519641 1.478000 1.551568 0.000000 4.655676 2.477406 3.651774 1.434510 4.717260 2.524223 3.545073 0.000000 7.040528 3.031631 1.272529 1.405682 4.495306 2.454461 3.129012 2.523773 0.000000 4.098848 1.421115 4.404719 2.498712 5.682888 3.734214 4.410732 1.420051 3.154731 0.000000 6.900191 2.485691 2.400088 2.530419 5.877587 3.859386 4.441899 3.022486 1.503352 3.025211 0.000000 6.148202 1.428109 3.651128 3.112706 6.445599 4.536424 4.975426 3.061404 2.588923 2.399917 1.417350 0.000000 4.104737 3.747455 4.663393 2.477493 5.090267 3.007497 4.237942 1.420996 3.686890 2.427617 4.286027 4.369023 0.000000 2.789661 2.409185 5.787687 3.791360 6.741997 4.892558 5.593641 2.472708 4.531566 1.408680 4.274014 3.438057 2.819163 0.000000 8.143628 6.322625 5.500341 4.458036 1.475185 3.218163 2.468379 4.980767 5.437955 5.862761 6.735911 7.081261 5.088661 6.676230 0.000000 9.946946 6.897835 4.885413 4.947024 1.475869 3.737066 2.478184 5.994644 5.339283 6.854036 6.665895 7.281105 6.507118 7.978698 2.453189 0.000000 8.031202 3.757154 2.825819 3.748581 6.889215 4.933848 5.513100 4.332778 2.492196 4.358453 1.420937 2.428892 5.477948 5.502716 7.896927 7.530380 0.000000 2.796190 4.236925 5.989964 3.776886 6.241710 4.355599 5.454180 2.472449 4.921808 2.816954 5.253904 5.030289 1.409529 2.453395 5.995514 7.676214 6.437867 0.000000 6.692817 2.411165 4.791187 4.514770 7.793503 5.940116 6.317493 4.364960 3.869633 3.481344 2.469420 1.408897 5.584700 4.162884 8.430541 8.547582 2.820627 6.051770 0.000000 1.820738 3.697654 6.443857 4.267397 6.960201 5.120212 6.012423 2.835010 5.244106 2.421409 5.232252 4.637605 2.425118 1.405012 6.709497 8.320607 6.434497 1.408304 5.435090 0.000000 8.450487 4.236935 4.193447 4.972417 8.171746 6.248713 6.756735 5.330495 3.802159 5.035716 2.465041 2.810390 6.481590 5.981499 9.134590 8.771738 1.407716 7.256382 2.447314 7.026297 0.000000 7.850519 3.712253 5.007671 5.283168 8.567002 6.673694 7.098505 5.346839 4.341562 4.683424 2.849786 2.435138 6.532188 5.415620 9.368858 9.223162 2.443622 7.093937 1.410542 6.595142 1.416303 0.000000 6.358232 4.624512 3.747819 2.120098 2.664352 1.100102 2.179407 2.555889 3.357244 3.833425 4.644145 5.151101 2.525337 4.748638 2.897363 4.102778 5.790558 3.758001 6.554890 4.694213 7.067204 7.395914 0.000000 7.689087 5.022880 2.450777 2.134921 2.777353 1.101940 2.171624 3.291579 2.643487 4.570309 4.126104 5.072077 3.643681 5.751548 3.752898 3.837546 4.943876 5.038123 6.436083 5.922876 6.331639 6.972589 1.793791 0.000000 8.471339 4.691180 2.557872 2.821059 2.115183 2.165974 1.102603 4.070287 2.901900 4.829617 4.161855 4.848112 4.962349 6.130753 3.374909 2.518553 5.039169 6.235042 6.106215 6.713000 6.268110 6.723042 3.071328 2.428759 0.000000 7.190745 3.973851 3.690762 2.678583 2.166670 2.190367 1.117650 3.371976 3.385320 3.929477 4.441415 4.651485 4.180173 5.021358 2.621096 3.054819 5.655015 5.218306 5.940022 5.553318 6.765986 6.884023 2.595527 3.086716 1.790995 0.000000 4.957538 4.645806 4.641564 2.700815 4.785999 2.771430 4.159963 2.178171 3.902663 3.423682 4.763444 5.118504 1.094205 3.912966 4.822554 6.223117 5.842213 2.161394 6.388996 3.412816 6.972690 7.214396 2.124471 3.159313 4.910791 4.359919 0.000000 2.949663 2.597855 6.485443 4.658294 7.558382 5.817449 6.367383 3.450216 5.223909 2.162071 4.720095 3.617598 3.911602 1.092707 7.482017 8.715143 5.863622 3.453198 4.002383 2.191396 6.110431 5.307051 5.745504 6.698028 6.829165 5.685160 5.005402 0.000000 7.207453 5.950164 5.488563 4.058176 2.129676 2.911653 2.685383 4.330062 5.233324 5.270416 6.490297 6.777654 4.205816 5.954985 1.104667 3.410093 7.712921 5.021375 8.145269 5.820770 8.943886 9.133721 2.251771 3.551901 3.747238 2.768418 3.916888 6.824219 0.000000 8.137942 6.230733 5.966841 4.857469 2.173223 3.846517 2.845875 5.264579 5.805273 5.905198 6.963085 7.119329 5.506786 6.644941 1.119781 2.793362 8.183221 6.284224 8.397472 6.791147 9.328362 9.420440 3.603400 4.549071 3.677989 2.571874 5.442126 7.326837 1.795859 0.000000 8.964429 7.415721 6.329879 5.423289 2.121456 4.079105 3.412498 5.960034 6.382445 6.907479 7.736808 8.149318 5.922712 7.677821 1.104881 2.689443 8.847735 6.790722 9.509136 7.600559 10.121624 10.416392 3.686980 4.417207 4.212046 3.695214 5.519280 8.507628 1.783193 1.800857 0.000000 10.622475 7.909417 5.808263 5.831356 2.119076 4.499196 3.418484 6.827258 6.300670 7.763036 7.677713 8.323405 7.174302 8.828892 2.681047 1.105470 8.525849 8.306806 9.613160 9.048720 9.798843 10.287351 4.690721 4.491620 3.565502 4.010710 6.774135 9.604906 3.677562 3.118308 2.441382 0.000000 10.096088 6.868033 5.351734 5.352470 2.180421 4.332071 2.860274 6.317458 5.706299 6.977522 6.890779 7.338396 6.952332 8.065920 2.804779 1.119228 7.797599 8.040135 8.527610 8.522232 8.940660 9.263311 4.715546 4.627898 2.835009 3.056052 6.823096 8.692384 3.825880 2.682851 3.138308 1.797245 0.000000 10.402200 6.966783 4.360974 4.933020 2.119858 3.824186 2.694230 6.155325 5.047951 7.036029 6.360112 7.132679 6.780618 8.269439 3.402253 1.103665 7.046794 8.048483 8.353420 8.695975 8.290096 8.873280 4.420661 3.689177 2.302190 3.451342 6.473850 9.002818 4.232429 3.812877 3.675841 1.786359 1.800134 0.000000 8.751858 4.635566 2.500933 3.964581 6.786364 4.910880 5.526843 4.782366 2.635873 5.087405 2.157731 3.411201 5.816055 6.292522 7.918138 7.345841 1.094472 6.904173 3.913974 7.096534 2.184848 3.443459 5.823233 4.679876 4.959868 5.875063 5.984296 6.767748 7.788216 8.320333 8.787989 8.281248 7.726154 6.743822 0.000000 2.932517 5.329858 6.822073 4.654243 6.776864 5.023565 6.171902 3.461301 5.833122 3.909982 6.244953 6.093443 2.179094 3.443046 6.400245 8.244012 7.373083 1.093097 7.095887 2.179057 8.211454 8.094959 4.268975 5.606102 7.017894 6.013764 2.493112 4.359424 5.348636 6.760808 7.065341 8.764557 8.675125 8.665355 7.766728 0.000000 6.419274 2.589710 5.731251 5.183063 8.345814 6.592320 6.889534 4.816621 4.740420 3.678551 3.445637 2.159519 5.971030 4.048718 8.839920 9.117369 3.914098 6.226150 1.093939 5.384186 3.450982 2.193745 7.107292 7.208130 6.767658 6.357963 6.884102 3.607408 8.528053 8.692707 9.937561 10.184079 9.002460 9.020048 5.006985 7.265133 0.000000 9.420691 5.331456 4.846730 5.901471 8.991428 7.104694 7.618576 6.330658 4.661405 6.103493 3.453068 3.904987 7.427756 7.026445 10.032377 9.513698 2.172333 8.218320 3.440175 8.029183 1.094609 2.182528 7.955788 7.064919 7.049256 7.709817 7.846755 7.145285 9.873779 10.267468 10.986994 10.520007 9.713605 8.940095 2.521014 9.135123 4.361867 0.000000 8.447753 4.582831 6.067560 6.363651 9.622840 7.761573 8.151903 6.355361 5.435294 5.582427 3.945005 3.427497 7.506689 6.156535 10.408768 10.243932 3.438139 7.962691 2.172860 7.350473 2.184613 1.095249 8.470501 8.067258 7.758296 7.892553 8.226805 5.894209 10.177641 10.414899 11.465800 11.318173 10.235945 9.884806 4.354588 8.949036 2.530172 2.520022 0.000000 C17H17ClN2O2 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 0 299.6470999999998 AuxInfo=1/0/N:15,16,21,22,17,19,18,13,7,6,14,20,11,8,12,10,9,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39ClOO1NNCCC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s4;s3s4;s2s8;s9;s2s11;s8;s10;s5;s5;s11;s13;s12;s1s14s18;s17;s19s21;s6;s6;s7;s7;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2501678 0.2056790 0.1239156 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= 14535 NPrTT= 73665 LenC2= 12548 LenP2D= 39577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.74D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 250 250 251 251 251 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1376.34358888601 -1376.14631420504 0.197274680969 -1376.50047636776 -0.354162162719 -1376.65044004227 -0.149963674517 -1376.70433707342 -0.053897031143 -1376.71268365123 -0.008346577818 -1376.71372179009 -0.001038138860 -1376.71389689820 -0.000175108106 -1376.71392147350 -0.000024575304 -1376.71411951006 -0.000198036561 -1376.71411681191 0.000002698152 -1376.71412085399 -0.000004042081 -1376.71412078881 0.000000065187 -1376.71412110547 -0.000000316667 -1376.71412111187 -0.000000006396 -1376.71412111242 -0.000000000553 -1376.71412111246 -0.000000000040 -1376.71412111242 0.000000000040 -1376.71412111 18 1.370913984450e+03 -6.941930209678e+03 2.337146779034e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629046. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 4.94D+02 7.50D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.49D+02 2.29D+00. 117 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 6.60D-01 1.19D-01. 117 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 6.88D-04 2.73D-03. 85 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.44D-07 1.99D-05. 13 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 2.04D-11 3.59D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 3.04D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 569 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.552 -11.335 267.978 -30.665 -2.503 143.970 431.536 -51.869 470.605 -104.934 1.558 291.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4032.200S 2017-05-21T09:42:51.000+02:00 -100.71248 -18.81320 -18.74429 -14.05604 -13.99075 -10.01473 -9.99088 -9.98555 -9.98109 -9.97557 -9.93626 -9.93616 -9.93509 -9.93504 -9.93495 -9.92689 -9.92303 -9.92208 -9.91939 -9.91884 -9.91248 -9.90929 -9.19146 -7.01731 -7.00346 -7.00310 -0.99946 -0.96003 -0.87688 -0.83546 -0.82190 -0.79671 -0.77070 -0.71487 -0.71268 -0.69614 -0.68657 -0.66664 -0.63701 -0.61848 -0.59348 -0.57956 -0.56821 -0.56031 -0.53667 -0.51991 -0.49741 -0.48042 -0.46649 -0.44913 -0.44325 -0.43469 -0.42692 -0.42307 -0.41456 -0.41249 -0.40527 -0.39709 -0.39432 -0.37762 -0.37252 -0.36660 -0.35982 -0.35788 -0.35413 -0.34513 -0.34166 -0.33388 -0.33054 -0.32436 -0.32212 -0.31813 -0.30340 -0.29907 -0.27975 -0.27641 -0.25543 -0.24929 -0.24480 -0.22567 -0.21593 -0.20491 -0.16074 -0.08493 -0.06608 -0.05760 -0.04953 -0.02482 -0.00493 0.04386 0.06566 0.07149 0.07999 0.08944 0.09249 0.10397 0.11048 0.11109 0.11717 0.12192 0.12644 0.12920 0.13231 0.13765 0.13964 0.14337 0.15126 0.15956 0.16546 0.17532 0.17873 0.18384 0.18494 0.19227 0.19695 0.20750 0.21186 0.21393 0.21673 0.23082 0.23628 0.24109 0.24860 0.25065 0.25935 0.26362 0.26708 0.27856 0.28469 0.28652 0.29650 0.30243 0.30567 0.31030 0.31749 0.32583 0.33010 0.33251 0.33497 0.34291 0.34501 0.35120 0.35333 0.35871 0.36072 0.37338 0.37419 0.37606 0.37862 0.38354 0.38616 0.39012 0.40074 0.40449 0.40823 0.41791 0.42644 0.43474 0.44082 0.44651 0.45621 0.46462 0.46802 0.47990 0.48948 0.49991 0.50983 0.52253 0.53062 0.53450 0.55920 0.57915 0.58601 0.59012 0.60099 0.60620 0.60660 0.62404 0.64300 0.65370 0.66750 0.67972 0.68519 0.68987 0.69420 0.70607 0.72944 0.74989 0.77199 0.77740 0.79984 0.82482 0.84500 0.86023 0.86397 0.87594 0.89314 0.89943 0.91530 0.92575 0.93500 0.94524 0.94851 0.95056 0.97007 0.98521 0.99310 1.00727 1.01214 1.03231 1.04851 1.05552 1.08704 1.10212 1.10774 1.12186 1.12237 1.12783 1.13857 1.16196 1.18351 1.19357 1.19866 1.21608 1.24371 1.27479 1.27844 1.31042 1.31709 1.38437 1.41308 1.46379 1.47788 1.55685 1.71358 1.73578 5.86656 5.89867 5.90086 8.80100 22.23613 22.31592 22.49139 22.51265 22.51827 22.55355 22.55848 22.56627 22.58057 22.59375 22.62382 22.65015 22.65480 22.66708 22.67344 22.74983 22.76981 31.52159 31.54353 41.53943 41.56408 217.70363 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 Cl O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.047051 -0.304133 -0.262994 -0.252624 -0.086785 -0.366392 -0.368989 0.344599 0.125280 0.206872 0.130286 0.198613 -0.331270 -0.315037 -0.619321 -0.622390 -0.320805 -0.237188 -0.344275 -0.095989 -0.251533 -0.202054 0.217427 0.261626 0.264235 0.196813 0.253217 0.279410 0.216790 0.195145 0.226710 0.220595 0.190625 0.237502 0.273622 0.259943 0.256757 0.236405 0.236357 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O N N C C C C C C C C C C C C C C C C C -0.047051 -0.304133 -0.262994 -0.252624 -0.086785 0.112661 0.092059 0.344599 0.125280 0.206872 0.130286 0.198613 -0.078053 -0.035627 0.019325 0.026333 -0.047183 0.022755 -0.087518 -0.095989 -0.015128 0.034303 0.00000 1.90470974e-01 -1.62883912e-01 -4.29708762e-02 2.43551514e+02 -1.13353613e+01 2.67978412e+02 -3.06653922e+01 -2.50331426e+00 1.43969763e+02 -6.9852 -0.0010 0.0004 0.0008 6.4749 9.2005 15.2969 36.2006 38.7143 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7641 36.1458 38.7098 47.9433 65.9180 91.1925 109.2502 124.1777 158.4635 180.3844 188.9779 223.0258 233.4279 234.9575 251.2312 261.4225 310.1709 333.9698 334.3521 358.6519 380.3417 399.5813 404.4772 426.0788 435.0493 462.2453 477.1161 506.1519 540.7716 560.7759 579.0517 596.7323 617.3097 652.0961 679.5693 683.2995 709.5499 753.1321 765.2968 778.5777 794.4109 809.9461 819.6227 860.3382 866.9498 880.2953 901.1399 938.7175 961.3196 981.9681 992.0515 1029.3263 1035.1650 1038.1533 1054.0722 1058.6342 1072.4026 1082.8532 1091.9858 1113.5611 1137.1284 1144.1490 1166.4804 1168.7298 1183.7465 1195.1105 1239.7549 1253.0410 1265.1911 1271.7228 1292.4205 1304.3697 1321.7275 1352.7234 1369.1815 1378.2548 1382.3134 1394.6511 1422.3977 1435.8633 1438.8488 1447.0647 1461.7950 1465.3202 1471.1966 1475.2485 1476.4865 1485.4852 1487.9141 1545.4401 1576.9829 1586.4848 1598.4786 1613.3735 2856.0188 2864.7584 2887.3060 3018.6091 3020.9077 3048.0642 3067.2374 3075.0202 3083.1798 3120.9576 3139.6015 3154.0957 3154.9464 3167.2246 3176.9580 3179.0984 3183.5126 3.7382 3.1187 5.2240 6.2285 3.6816 3.2216 4.9488 5.8963 6.4543 3.0639 4.5376 1.0849 1.3303 5.5112 3.8896 4.6821 4.1431 6.0981 6.6069 3.1231 3.9716 3.4499 4.1807 3.5062 3.5335 3.6151 4.8139 4.2032 5.6956 6.4465 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