Gaussian 09 GINC-KIMIK2021 CBGUSER 000101739 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.15809999999988 0 1 AuxInfo=1/0/N:18,19,14,15,16,13,9,17,8,6,12,7,11,5,10,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,8.3,10.3,11.3,12.3,13.3,15.3,16.1/rA:41OOOO1CC3C3CCC3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;;s8;s2s5s7;s3s6s7;s4s7s9;s6;s8;s8;s13;s16;s17;s17;s5;s8;s9;s9;s13;s13;s14;s14;s14;s15;s15;s15;s16;s1;s2;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13056.inp" -scrdir="/scratch/" chk=000101739.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 000101739 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 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 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 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 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 3 3 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 9 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 5 33 10 34 11 35 12 6 10 20 11 13 10 11 12 9 14 15 21 12 22 23 16 24 25 26 27 28 29 30 31 17 32 18 19 36 37 38 39 40 41 1.4172 0.9725 1.3622 0.972 1.3634 0.9703 1.2389 1.5099 1.5024 1.0945 1.3442 1.4846 1.3445 1.4463 1.454 1.5367 1.5298 1.5307 1.0972 1.5281 1.0963 1.0964 1.5036 1.094 1.0959 1.0956 1.0957 1.0939 1.0951 1.0954 1.0951 1.3469 1.0897 1.5026 1.5058 1.0946 1.0949 1.0947 1.0895 1.096 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 5 10 11 1 1 1 6 6 10 5 5 11 10 10 11 9 9 9 14 14 15 8 8 8 12 12 22 2 2 5 3 3 6 4 4 7 6 6 6 16 16 24 8 8 8 26 26 27 8 8 8 29 29 30 13 13 17 16 16 18 17 17 17 36 36 37 17 17 17 39 39 40 1 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 33 34 35 6 10 20 10 20 20 11 13 13 11 12 12 14 15 21 15 21 21 12 22 23 22 23 23 5 7 7 6 7 7 7 9 9 16 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 17 32 32 18 19 19 36 37 38 37 38 38 39 40 41 40 41 41 107.5609 108.4195 109.2106 110.1855 111.0539 110.2162 101.807 112.1167 111.2203 108.8313 122.3567 128.8073 108.0941 124.077 127.8288 110.0373 111.3984 109.0877 109.7722 108.1807 108.2871 113.9575 109.7892 108.0235 107.4679 109.2969 108.169 121.691 127.6735 110.6244 126.4102 122.9519 110.6377 120.6471 121.9559 117.3713 112.3269 109.6796 111.4609 112.2885 106.9913 103.7556 111.2809 110.496 112.1983 107.701 108.016 106.9385 110.5979 111.3207 110.8466 108.0244 107.8322 108.0888 127.92 114.6619 117.411 125.1868 120.4362 114.3753 110.3752 111.5636 110.4751 107.7952 108.7215 107.8041 115.508 109.6212 109.7183 106.3127 107.513 107.8705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 34 34 35 35 1 1 10 10 20 20 1 1 6 6 20 20 5 5 13 13 5 5 5 11 11 11 11 11 12 12 10 10 12 12 10 10 11 11 14 14 14 15 15 15 21 21 21 9 9 9 15 15 15 21 21 21 9 9 9 14 14 14 21 21 21 8 8 22 22 23 23 6 6 24 24 25 25 13 13 32 32 16 16 16 19 19 19 16 16 16 18 18 18 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 5 5 5 10 10 11 11 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 6 10 20 5 7 6 7 11 13 11 13 11 13 2 7 2 7 2 7 3 7 3 7 16 24 25 16 24 25 2 5 2 5 3 6 3 6 4 9 4 9 12 22 23 12 22 23 12 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 7 4 7 4 7 17 32 17 32 17 32 18 19 18 19 36 37 38 36 37 38 39 40 41 39 40 41 -175.6567 -63.6249 60.0902 178.8374 0.1667 -0.9817 179.1901 118.6063 -62.1179 0.7096 179.9854 -118.244 61.0318 63.1631 -117.9611 -179.5657 -0.6898 -59.9766 118.8992 179.6464 -0.5077 0.4314 -179.7227 -64.0658 61.5482 175.8752 115.0547 -119.3313 -5.0043 179.2202 0.4287 -0.6726 -179.4641 179.9076 0.0553 -0.2049 179.9429 -28.3189 149.8697 151.8101 -30.0013 57.8972 178.492 -63.7613 179.8791 -59.5261 58.2206 -60.6344 59.9604 177.7071 57.7568 177.3572 -63.4028 -65.1853 54.4151 173.655 176.8445 -63.5551 55.6849 58.8712 -61.2298 178.4206 -178.9937 60.9053 -59.4442 -61.0896 178.8094 58.4598 30.893 -147.2703 -90.992 90.8447 151.8442 -26.319 93.6608 -85.332 -30.5184 150.4888 -143.7195 37.2877 179.9995 0.5039 -1.0316 179.4728 120.5621 0.7388 -119.1624 -59.9153 -179.7385 60.3602 6.903 126.9363 -114.7791 -172.6445 -52.6112 65.6734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 10925 LenP2D= 34526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.71D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00194 0.00295 0.00332 0.00364 0.00429 0.00562 0.00683 0.00987 0.01200 0.01270 0.01406 0.01625 0.01639 0.01845 0.01865 0.02140 0.02167 0.02320 0.02723 0.02867 0.02916 0.03655 0.04023 0.04674 0.04888 0.05076 0.05286 0.05472 0.05478 0.05555 0.05576 0.06141 0.06506 0.06915 0.07018 0.07086 0.07258 0.07320 0.07400 0.09101 0.10124 0.12723 0.13199 0.13417 0.15416 0.15792 0.15942 0.15952 0.15990 0.15997 0.16000 0.16003 0.16011 0.16017 0.16036 0.16054 0.16075 0.16167 0.16233 0.16520 0.16804 0.19996 0.21560 0.21828 0.22456 0.22824 0.23393 0.23708 0.24058 0.24684 0.24893 0.25111 0.25597 0.28047 0.28562 0.29340 0.29502 0.29897 0.30284 0.31362 0.31674 0.32065 0.32896 0.33933 0.34004 0.34105 0.34123 0.34156 0.34166 0.34175 0.34193 0.34219 0.34226 0.34240 0.34249 0.34286 0.34288 0.34343 0.34366 0.34592 0.34775 0.34877 0.35580 0.37014 0.38218 0.41848 0.46945 0.49512 0.51688 0.52710 0.53209 0.56190 0.57746 0.74869 1.27409 9.48510 RFO step: Lambda=-1.08293947D-08. 1 2 3 0.00140762 0.00000120 0.00000000 0.00000094 0.00000002 0.00000002 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 A72 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 2.79194 1.87771 2.43549 3.15096 2.64217 1.87248 2.59889 2.86173 2.91003 2.10229 2.60135 2.85469 2.74302 2.78693 2.64122 2.95737 2.92182 2.92007 2.09369 2.83580 2.09447 2.08321 2.88340 2.08905 2.10159 2.09175 2.08948 2.08883 2.09015 2.09200 2.08935 2.57903 2.07976 2.87427 2.87266 2.09430 2.08615 2.09446 2.08169 2.09519 2.09281 1.87943 1.69322 1.92398 1.93396 1.94989 1.90675 1.80224 1.95433 1.91539 1.90692 2.12222 2.25403 1.84354 2.11409 2.32500 1.94277 1.91107 1.87407 1.93928 1.89726 1.89766 1.97349 1.88777 1.91533 1.88233 1.90909 1.89395 2.17665 2.19858 1.90767 2.23462 2.08601 1.96255 2.06634 1.99135 2.22544 1.96568 1.89579 1.93069 1.92651 1.89558 1.84594 1.93125 1.93158 1.94956 1.88613 1.88058 1.88245 1.94499 1.93505 1.93329 1.88438 1.88360 1.88017 2.21499 2.00565 2.06231 2.10472 2.17214 2.00630 1.93696 1.95590 1.93445 1.88812 1.85868 1.88610 1.97353 1.93321 1.92217 1.89560 1.87674 1.85811 -2.95302 -0.95371 1.16895 -3.13526 -0.02235 0.03274 -3.10396 2.14350 -1.00424 0.05337 -3.09437 -2.00599 1.12946 0.98186 -2.13513 3.06100 -0.05599 -1.13580 2.03039 3.11315 -0.03305 -0.02170 3.11529 -1.15448 0.98506 3.00378 1.97964 -2.16401 -0.14529 -3.07811 0.03850 0.03195 -3.13463 3.13361 -0.00382 0.02905 -3.10837 -0.00981 3.12000 3.09011 -0.06326 1.12761 -3.07227 -1.00902 -3.00446 -0.92115 1.14209 -0.94701 1.13630 -3.08364 1.04859 3.13890 -1.04656 -1.08631 1.00399 3.10172 3.10928 -1.08360 1.01413 1.02855 -1.07092 3.12584 -3.10146 1.08225 -1.00417 -1.01411 -3.11358 1.08318 1.13780 -1.99243 -0.94864 2.20431 -3.00528 0.14767 1.83727 -1.28039 -0.28491 2.88062 -2.30121 0.86432 3.13300 -0.00149 -0.03322 3.11548 2.07498 -0.03800 -2.14665 -1.07307 3.09713 0.98848 -0.26217 1.87019 -2.36220 2.88617 -1.26466 0.78614 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 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 -0.00001 0.00000 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 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 -0.00001 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 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00006 0.00000 -0.00001 -0.00009 -0.00001 -0.00001 -0.00006 -0.00002 0.00001 -0.00002 -0.00003 -0.00003 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00002 -0.00005 0.00003 -0.00001 -0.00002 -0.00004 -0.00002 -0.00001 0.00003 0.00006 0.00002 -0.00005 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0.00004 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00005 0.00001 -0.00006 -0.00003 0.00003 -0.00003 -0.00001 -0.00001 -0.00003 0.00002 -0.00007 -0.00001 0.00009 0.00013 0.00006 0.00010 0.00005 0.00009 -0.00003 -0.00007 -0.00003 -0.00007 -0.00002 -0.00006 0.00003 -0.00003 -0.00001 -0.00007 -0.00048 -0.00049 -0.00049 -0.00043 -0.00044 -0.00044 0.00001 0.00005 0.00008 0.00012 -0.00007 -0.00002 -0.00015 -0.00010 -0.00013 -0.00012 -0.00004 -0.00003 -0.00019 -0.00018 -0.00016 -0.00019 -0.00018 -0.00016 -0.00018 -0.00017 -0.00015 0.00027 0.00028 0.00029 0.00025 0.00026 0.00026 0.00026 0.00027 0.00027 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00014 0.00014 0.00013 0.00013 0.00010 0.00010 0.00025 0.00016 0.00029 0.00021 0.00024 0.00016 -0.00011 0.00002 -0.00003 0.00011 0.00051 0.00054 0.00052 0.00039 0.00042 0.00040 0.00017 0.00013 0.00020 0.00029 0.00026 0.00033 0.00007 0.00000 0.00000 -0.00045 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00006 0.00008 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 0.00003 0.00006 0.00001 -0.00006 0.00005 -0.00001 -0.00004 0.00005 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00002 0.00007 -0.00007 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00004 -0.00004 -0.00025 -0.00005 0.00008 0.00008 0.00012 0.00004 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00008 -0.00006 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00006 -0.00002 0.00000 0.00000 0.00007 0.00000 0.00004 -0.00010 -0.00009 0.00008 -0.00002 -0.00006 -0.00001 0.00018 0.00020 0.00013 0.00010 0.00003 -0.00030 0.00006 -0.00027 -0.00002 -0.00036 0.00001 0.00000 -0.00004 -0.00005 0.00003 0.00001 -0.00009 -0.00006 0.00028 0.00031 -0.00096 -0.00105 -0.00100 -0.00136 -0.00146 -0.00140 0.00000 0.00002 -0.00013 -0.00012 0.00005 0.00002 0.00021 0.00019 0.00000 -0.00004 -0.00018 -0.00022 -0.00017 -0.00015 -0.00015 -0.00016 -0.00014 -0.00015 -0.00015 -0.00013 -0.00013 0.00038 0.00036 0.00035 0.00035 0.00033 0.00033 0.00035 0.00033 0.00033 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00043 -0.00039 -0.00044 -0.00040 -0.00042 -0.00038 -0.00006 0.00012 0.00012 0.00030 -0.00004 0.00014 0.00024 0.00019 0.00005 0.00000 0.00118 0.00124 0.00122 0.00123 0.00129 0.00127 0.00243 0.00235 0.00248 0.00238 0.00230 0.00242 2.79202 1.87771 2.43548 3.15052 2.64217 1.87246 2.59889 2.86171 2.91001 2.10228 2.60134 2.85469 2.74307 2.78690 2.64120 2.95737 2.92181 2.92007 2.09369 2.83584 2.09447 2.08321 2.88342 2.08904 2.10156 2.09174 2.08949 2.08882 2.09015 2.09200 2.08934 2.57904 2.07976 2.87425 2.87263 2.09430 2.08615 2.09445 2.08170 2.09515 2.09283 1.87937 1.69330 1.92398 1.93392 1.94988 1.90671 1.80224 1.95436 1.91545 1.90693 2.12215 2.25408 1.84353 2.11405 2.32505 1.94278 1.91109 1.87405 1.93927 1.89725 1.89767 1.97349 1.88777 1.91535 1.88235 1.90907 1.89394 2.17673 2.19851 1.90766 2.23460 2.08602 1.96256 2.06633 1.99139 2.22540 1.96544 1.89573 1.93077 1.92660 1.89570 1.84598 1.93127 1.93157 1.94958 1.88611 1.88058 1.88244 1.94498 1.93504 1.93329 1.88438 1.88360 1.88017 2.21507 2.00559 2.06229 2.10473 2.17214 2.00629 1.93695 1.95586 1.93452 1.88810 1.85868 1.88610 1.97360 1.93321 1.92221 1.89550 1.87665 1.85820 -2.95305 -0.95376 1.16894 -3.13508 -0.02216 0.03287 -3.10387 2.14353 -1.00454 0.05343 -3.09464 -2.00601 1.12911 0.98187 -2.13514 3.06097 -0.05604 -1.13577 2.03040 3.11306 -0.03311 -0.02142 3.11560 -1.15543 0.98401 3.00279 1.97827 -2.16547 -0.14669 -3.07811 0.03852 0.03181 -3.13474 3.13366 -0.00379 0.02927 -3.10818 -0.00981 3.11996 3.08993 -0.06349 1.12744 -3.07241 -1.00917 -3.00463 -0.92130 1.14195 -0.94716 1.13617 -3.08377 1.04897 3.13925 -1.04621 -1.08596 1.00432 3.10205 3.10963 -1.08327 1.01446 1.02855 -1.07091 3.12585 -3.10145 1.08227 -1.00414 -1.01410 -3.11357 1.08320 1.13737 -1.99283 -0.94908 2.20391 -3.00570 0.14729 1.83720 -1.28027 -0.28479 2.88092 -2.30125 0.86446 3.13324 -0.00130 -0.03317 3.11548 2.07617 -0.03676 -2.14543 -1.07184 3.09842 0.98975 -0.25974 1.87254 -2.35972 2.88855 -1.26236 0.78857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.007169 0.001408 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.895636e-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 3 3 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 9 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 5 33 10 34 11 35 12 6 10 20 11 13 10 11 12 9 14 15 21 12 22 23 16 24 25 26 27 28 29 30 31 17 32 18 19 36 37 38 39 40 41 1.4774 0.9936 1.2888 1.6674 1.3982 0.9909 1.3753 1.5144 1.5399 1.1125 1.3766 1.5106 1.4515 1.4748 1.3977 1.565 1.5462 1.5452 1.1079 1.5006 1.1083 1.1024 1.5258 1.1055 1.1121 1.1069 1.1057 1.1054 1.1061 1.107 1.1056 1.3648 1.1006 1.521 1.5201 1.1083 1.1039 1.1083 1.1016 1.1087 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 5 10 11 1 1 1 6 6 10 5 5 11 10 10 11 9 9 9 14 14 15 8 8 8 12 12 22 2 2 5 3 3 6 4 4 7 6 6 6 16 16 24 8 8 8 26 26 27 8 8 8 29 29 30 13 13 17 16 16 18 17 17 17 36 36 37 17 17 17 39 39 40 1 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 33 34 35 6 10 20 10 20 20 11 13 13 11 12 12 14 15 21 15 21 21 12 22 23 22 23 23 5 7 7 6 7 7 7 9 9 16 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 17 32 32 18 19 19 36 37 38 37 38 38 39 40 41 40 41 41 107.6835 97.0144 110.2361 110.8075 111.7204 109.2489 103.2608 111.9747 109.7438 109.2585 121.594 129.1464 105.627 121.1283 133.2124 111.3123 109.4963 107.3761 111.1127 108.7048 108.7277 113.0729 108.1611 109.7403 107.8495 109.3829 108.5154 124.713 125.9693 109.3012 128.0342 119.5193 112.446 118.3924 114.0961 127.5085 112.6254 108.6205 110.6202 110.3811 108.609 105.7646 110.6527 110.6715 111.7013 108.0674 107.7495 107.8563 111.4397 110.8701 110.7691 107.9669 107.9221 107.7258 126.9094 114.9152 118.1619 120.5918 124.4544 114.9527 110.9794 112.0646 110.836 108.1811 106.4944 108.0658 113.0751 110.7647 110.1325 108.61 107.5294 106.462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 34 34 35 35 1 1 10 10 20 20 1 1 6 6 20 20 5 5 13 13 5 5 5 11 11 11 11 11 12 12 10 10 12 12 10 10 11 11 14 14 14 15 15 15 21 21 21 9 9 9 15 15 15 21 21 21 9 9 9 14 14 14 21 21 21 8 8 22 22 23 23 6 6 24 24 25 25 13 13 32 32 16 16 16 19 19 19 16 16 16 18 18 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 5 5 5 10 10 11 11 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 6 10 20 5 7 6 7 11 13 11 13 11 13 2 7 2 7 2 7 3 7 3 7 16 24 25 16 24 25 2 5 2 5 3 6 3 6 4 9 4 9 12 22 23 12 22 23 12 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 7 4 7 4 7 17 32 17 32 17 32 18 19 18 19 36 37 38 36 37 38 39 40 41 39 40 -169.1957 -54.6433 66.9758 -179.6371 -1.2806 1.8758 -177.8439 122.8133 -57.5387 3.0577 -177.2943 -114.9346 64.7134 56.2565 -122.3342 175.3826 -3.2081 -65.0765 116.3328 178.3702 -1.8937 -1.2432 178.4929 -66.1467 56.4397 172.1041 113.4249 -123.9888 -8.3244 -176.3628 2.2058 1.8305 -179.6009 179.5425 -0.2186 1.6647 -178.0964 -0.562 178.7629 177.0503 -3.6248 64.6073 -176.0279 -57.8125 -172.1431 -52.7783 65.4371 -54.2596 65.1053 -176.6793 60.0798 179.8455 -59.9634 -62.2412 57.5245 177.7156 178.1485 -62.0858 58.1053 58.9317 -61.3591 179.0977 -177.7008 62.0084 -57.5348 -58.1041 -178.395 62.0618 65.1913 -114.1581 -54.3528 126.2977 -172.1897 8.4608 105.2678 -73.3607 -16.3242 165.0473 -131.8498 49.5217 179.5075 -0.0854 -1.9034 178.5037 118.8878 -2.1772 -122.994 -61.4824 177.4526 56.6358 -15.021 107.1538 -135.3438 165.3655 -72.4596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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0.41254 1.13223 0.85950 0.94723 0.88159 1.11136 1.14135 1.23180 0.25950 0.36018 0.44718 1.13221 0.85951 0.94528 0.88280 1.17454 1.08175 1.23374 0.34957 0.28955 0.43597 1.13244 0.85924 0.96655 0.86724 1.28220 1.13187 0.98686 0.39526 0.26117 0.36304 1.17429 0.81392 0.73990 0.62821 0.86401 0.83997 0.91361 0.06329 0.08380 0.19799 1.17417 0.81398 0.73533 0.31629 0.90882 0.87395 0.86726 -0.17892 -0.06368 0.12999 1.17414 0.81385 0.74583 0.37088 0.92416 0.89881 0.87496 -0.05006 -0.01273 0.18072 1.17430 0.81417 0.72473 0.53392 0.87054 0.89015 0.86575 0.09276 0.03405 0.03906 1.17424 0.81407 0.72727 0.64385 0.89435 0.88204 0.92118 0.08679 0.13477 0.19108 1.17440 0.81369 0.77191 0.31817 0.95168 0.79508 0.79372 0.08133 0.10320 0.12667 1.17431 0.81375 0.76545 0.34133 0.95701 0.80877 0.82167 0.21766 0.10561 0.16805 1.17455 0.81367 0.78743 0.34640 0.92658 0.89393 0.67196 0.06278 0.05132 0.19042 1.17416 0.81414 0.72071 0.70864 0.90354 0.91637 0.90313 0.18499 0.19839 0.15716 1.17423 0.81429 0.72588 0.68449 0.92050 0.92658 0.87571 0.22896 0.23889 0.14361 1.17423 0.81428 0.72656 0.68556 0.91323 0.88261 0.92359 0.21170 0.15409 0.23222 1.17440 0.81403 0.74775 0.48324 0.86729 0.88981 0.84984 0.11727 0.22244 0.15047 1.17445 0.81408 0.75802 0.35005 0.85799 0.86092 0.84240 0.05290 -0.08504 -0.01887 1.17418 0.81429 0.72657 0.71537 0.92154 0.92403 0.89961 0.22419 0.22110 0.17346 1.17416 0.81427 0.72515 0.72777 0.92535 0.89176 0.93313 0.20763 0.15968 0.24245 0.51630 0.23686 0.51931 0.24999 0.51074 0.24283 0.51421 0.25580 0.51429 0.22430 0.52127 0.28397 0.51511 0.28266 0.51573 0.26847 0.51680 0.24117 0.51589 0.26844 0.51499 0.27789 0.51537 0.26404 0.52222 0.24924 0.49383 0.14423 0.47361 0.13309 0.49113 0.14884 0.51260 0.26780 0.51452 0.25592 0.51220 0.26368 0.51591 0.21401 0.51312 0.27281 0.51285 0.27612 -2.2376 2.2373 -1.3859 3.4544 -113.0924 -112.7269 -114.3362 4.2100 0.6630 6.0222 0.2928 0.6583 -0.9510 4.2100 0.6630 6.0222 -27.9811 -21.5353 23.9515 -20.6332 4.4399 -14.9431 -2.7009 3.8192 4.4404 -0.6792 -7059.4178 -1328.2730 -772.3772 24.4272 47.7186 -36.3715 27.9505 15.3524 26.3288 -1490.8484 -1316.8317 -353.5401 19.5062 -1.1826 -34.6112 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 0 244.15809999999988 AuxInfo=1/0/N:18,19,14,15,16,13,9,17,8,6,12,7,11,5,10,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,8.3,10.3,11.3,12.3,13.3,15.3,19.1/rA:41OO1OOCC3C3CCC3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;;s8;s2s5s7;s3s6s7;s4s7s9;s6;s8;s8;s13;s16;s17;s17;s5;s8;s9;s9;s13;s13;s14;s14;s14;s15;s15;s15;s16;s1;s4;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.057233 0.000000 4.714638 4.850948 0.000000 5.139013 2.604281 4.483741 0.000000 1.477432 2.508539 3.728015 4.318539 0.000000 2.462853 3.644006 2.494312 4.704222 1.514360 0.000000 3.515510 2.442454 2.482303 2.381784 2.440491 2.370696 0.000000 7.168078 5.224173 4.156380 3.047982 5.996008 5.671698 3.660585 0.000000 6.037792 4.434181 3.153048 2.414221 5.035634 4.648286 2.599910 1.564972 0.000000 2.497622 1.288805 3.655447 2.802227 1.539922 2.394680 1.451543 4.841703 3.910615 0.000000 3.428924 3.584996 1.398176 3.819506 2.358687 1.376577 1.474777 4.392224 3.323947 2.331361 0.000000 4.749619 2.935286 3.127120 1.375276 3.770969 3.740718 1.397671 2.557692 1.500640 2.481541 2.636505 0.000000 3.109300 5.046436 3.192577 6.203914 2.640510 1.510637 3.846360 6.916251 5.918159 3.850400 2.608178 5.178617 0.000000 7.080098 5.349158 3.976249 3.764355 5.729544 5.335096 3.737450 1.546163 2.568784 4.819079 4.200184 3.105917 6.449754 0.000000 8.497032 6.693672 4.957847 4.386662 7.367947 6.866527 4.991635 1.545234 2.539891 6.271635 5.521193 3.890319 7.988811 2.549423 0.000000 3.855307 5.663589 4.196506 7.014186 3.245917 2.526587 4.731613 7.589713 6.835016 4.564725 3.622146 6.061044 1.525828 6.840399 8.717255 0.000000 4.082930 6.179881 5.505788 7.894160 3.796987 3.535733 5.722090 8.748022 8.003310 5.255516 4.780961 7.086864 2.586873 7.975856 9.951000 1.364766 0.000000 5.406544 7.187875 6.599763 8.895336 4.991396 4.817195 6.825242 9.561197 9.012875 6.350065 5.949140 8.130013 3.966285 8.596816 10.763347 2.507756 1.520996 0.000000 3.676483 6.265860 6.266140 8.271585 3.959418 4.020629 6.197092 9.553130 8.643897 5.494827 5.387211 7.591439 3.141305 8.959893 10.803431 2.553603 1.520146 2.564199 0.000000 2.122295 2.881760 4.397699 4.863700 1.112483 2.189001 3.159793 6.428423 5.688496 2.183214 3.093588 4.418957 2.999265 5.935782 7.857457 3.050353 3.355885 4.309081 3.650357 0.000000 7.368403 5.031420 5.000123 2.685680 6.244657 6.179557 3.979037 1.107936 2.170781 4.927226 4.987932 2.736554 7.531073 2.171835 2.171320 8.172439 9.241043 10.034086 9.969919 6.624371 0.000000 6.524599 4.870062 3.914451 2.629489 5.708382 5.388649 3.312200 2.181475 1.108344 4.508703 4.098799 2.121311 6.655724 3.510447 2.694659 7.700886 8.852280 9.941672 9.375410 6.462306 2.512586 0.000000 6.009747 4.947805 2.332991 3.337582 5.004197 4.294614 2.722994 2.197678 1.102385 4.164507 2.918692 2.136637 5.376136 2.793826 2.821202 6.340001 7.592373 8.622762 8.298935 5.696638 3.087057 1.794348 0.000000 2.787208 5.284695 3.970434 6.671317 2.885627 2.137885 4.402909 7.701231 6.570370 4.200898 3.309846 5.744709 1.105480 7.372819 8.779116 2.173734 2.747634 4.251976 2.736310 3.345095 8.264930 7.189403 6.067632 0.000000 4.059454 5.801935 2.837406 6.573932 3.560000 2.168434 4.202858 6.876092 5.872638 4.544621 2.775679 5.401526 1.112111 6.430390 7.771269 2.155905 3.335884 4.581221 3.998493 4.005955 7.622291 6.586172 5.152230 1.768306 0.000000 7.094511 5.817930 3.396655 4.444195 5.739647 5.066839 3.863221 2.196161 2.822910 5.065364 3.925553 3.493423 5.989548 1.106904 2.824157 6.375216 7.592702 8.211807 8.659917 5.978824 3.098318 3.806139 2.595499 6.963023 5.810391 0.000000 8.058188 6.182654 5.020900 4.559176 6.676355 6.338970 4.782361 2.195499 3.533951 5.762859 5.262579 4.105964 7.411616 1.105705 2.786076 7.668126 8.762046 9.245545 9.814011 6.771424 2.531273 4.353265 3.811527 8.369240 7.393353 1.790803 0.000000 6.306969 4.517293 3.882465 3.362257 4.915934 4.717481 3.180073 2.208248 2.837315 4.029066 3.754943 2.796420 5.895622 1.105360 3.521199 6.179235 7.216868 7.805889 8.167307 5.003114 2.520745 3.856045 3.153596 6.805678 6.050057 1.786912 1.787158 0.000000 8.813228 6.942172 5.489708 4.470887 7.811406 7.372236 5.376253 2.204667 2.789014 6.624854 6.012785 4.150464 8.540249 3.519973 1.106059 9.399960 10.626699 11.533285 11.371071 8.400002 2.516646 2.478995 3.193263 9.237678 8.326033 3.846929 3.799508 4.382144 0.000000 8.564145 7.122555 4.548511 5.006249 7.436551 6.718979 5.132855 2.198208 2.800806 6.515553 5.366631 4.236191 7.682745 2.825367 1.107040 8.428306 9.721144 10.538885 10.626814 7.958927 3.099918 3.043160 2.631672 8.494595 7.321440 2.649192 3.161332 3.849244 1.790059 0.000000 9.335949 7.384703 5.834309 5.089215 8.135222 7.680942 5.822132 2.195866 3.513469 7.030990 6.373839 4.731717 8.792285 2.787387 1.105634 9.391311 10.602872 11.300770 11.532407 8.517140 2.532037 3.722847 3.832121 9.639118 8.592557 3.163080 2.566607 3.801390 1.788414 1.786974 0.000000 4.690172 6.022792 4.076133 7.087613 3.803102 2.958308 4.855303 7.254402 6.690242 4.899354 3.731261 6.071840 2.225818 6.333370 8.317481 1.100563 2.119343 2.680047 3.531992 3.519835 7.892349 7.641467 6.153693 3.115586 2.497455 5.788985 7.070373 5.723529 9.094989 7.984808 8.902510 0.000000 0.993640 2.736869 5.470448 5.098650 2.015437 3.301863 3.889589 7.442177 6.372305 2.625626 4.126182 4.976338 4.062253 7.412757 8.830496 4.666015 4.749034 5.947268 4.238718 2.413904 7.497186 6.801332 6.503652 3.757296 5.033978 7.564097 8.345642 6.579599 9.100792 9.012521 9.635358 5.464538 0.000000 4.468879 1.667417 4.796736 1.034185 3.760947 4.458313 2.393850 3.970856 3.305639 2.228488 3.857058 1.974214 5.963639 4.448280 5.375563 6.705462 7.440839 8.437304 7.696070 4.239103 3.600641 3.579874 4.100038 6.339601 6.495355 5.099180 5.233843 3.828608 5.502361 5.959452 6.047482 6.886959 4.284101 0.000000 4.910460 5.557192 0.990871 5.440643 4.036686 2.593877 3.314320 5.066287 4.118630 4.301478 1.973606 4.098186 2.780449 4.760206 5.765157 3.764398 5.104020 6.192708 5.909691 4.647439 5.950067 4.842235 3.226394 3.569077 2.133473 4.042411 5.748134 4.668085 6.321821 5.231937 6.609800 3.632316 5.770480 5.685743 0.000000 5.459101 7.036003 7.162251 8.916059 5.073050 5.213475 7.025897 9.785306 9.299288 6.367601 6.354421 8.301254 4.613332 8.810891 11.074170 3.232627 2.179150 1.108256 2.856134 4.218028 10.146636 10.229563 9.031895 4.859707 5.377229 8.553445 9.411309 7.927497 11.840038 10.953390 11.570785 3.431192 5.827435 8.366489 6.881555 0.000000 5.963189 7.420020 6.383920 8.870513 5.298728 4.946348 6.811624 9.196037 8.788522 6.520960 5.895566 8.037891 4.159225 8.110378 10.329565 2.634948 2.189434 1.103942 3.522012 4.614248 9.718988 9.775868 8.358239 4.686359 4.604563 7.663204 8.679538 7.375806 11.168600 10.064002 10.794968 2.332984 6.544456 8.512563 5.963074 1.791761 0.000000 6.145608 8.169660 7.414033 9.916979 5.902503 5.667034 7.792857 10.573034 9.977945 7.323248 6.836473 9.121542 4.625910 9.618672 11.735444 3.254153 2.177407 1.108342 2.817466 5.290220 11.081316 10.885679 9.530687 4.748443 5.132453 9.178130 10.274175 8.862195 12.498942 11.456974 12.290821 3.485794 6.702564 9.454509 6.907872 1.775993 1.790524 0.000000 2.771691 5.604192 5.785118 7.611200 3.332166 3.468005 5.576726 9.081214 8.047443 4.844856 4.833383 6.960661 2.758105 8.653952 10.327687 2.740569 2.199315 3.515650 1.101585 3.293377 9.475288 8.689525 7.732873 2.090275 3.677087 8.396910 9.577118 7.889080 10.807940 10.178511 11.122401 3.825133 3.395596 7.027105 5.502193 3.787952 4.365265 3.877594 0.000000 4.562228 7.299769 6.944945 9.256725 4.959172 4.856126 7.121989 10.456792 9.504083 6.498078 6.199503 8.519370 3.752941 9.867096 11.646388 3.200065 2.176048 2.939759 1.108726 4.735448 10.929290 10.211789 9.079330 3.211817 4.407697 9.490131 10.731019 9.124857 12.207812 11.398258 12.397256 4.126842 5.150336 8.709856 6.466997 3.383277 3.909254 2.765131 1.795074 0.000000 3.927091 6.318408 7.025277 8.527932 4.265334 4.660538 6.632323 9.999893 9.159122 5.736549 6.018691 7.998146 4.034389 9.378916 11.330009 3.340606 2.167081 2.724583 1.107469 3.749774 10.315408 9.898149 8.925052 3.685219 4.979440 9.182761 10.183518 8.500303 11.902587 11.242133 12.015996 4.210974 4.248939 7.852531 6.770204 2.572734 3.773681 2.985658 1.781818 1.775295 0.000000 0.6586186 0.1764845 0.1558100 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= 225 225 225 225 225 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 10857 LenP2D= 34238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.60D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 225 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -883.989751215582 -884.160971447880 -0.171220232298 -884.316238499640 -0.155267051760 -881.725246892868 2.590991606772 -884.166429227635 -2.441182334767 -884.442064422711 -0.275635195077 -884.474865130024 -0.032800707312 -884.480936187866 -0.006071057843 -884.481856122668 -0.000919934801 -884.481874236087 -0.000018113419 -884.481876708345 -0.000002472258 -884.481801336580 0.000075371765 -884.481801793675 -0.000000457095 -884.481801722626 0.000000071049 -884.481802084844 -0.000000362218 -884.481802095440 -0.000000010597 -884.481802096677 -0.000000001237 -884.481802096856 -0.000000000179 -884.481802096836 0.000000000020 -884.481802096835 0.000000000001 -884.481802097 20 8.815457110445e+02 -5.027662452521e+03 1.780474504300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.80352529e-01 8.80203268e-01 -5.45271713e-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 41 8 8 8 8 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 1 -0.018534793 -0.012660778 0.023592573 -0.026415298 -0.003577274 -0.005524413 0.027050313 0.007966331 0.005509106 0.026017933 -0.051024989 -0.011137411 0.007415862 0.016242747 -0.005217438 -0.020621865 -0.005278015 -0.006201392 0.036241867 0.013015379 0.011120865 0.000216678 -0.003964588 -0.003238588 0.003728159 -0.003728964 -0.002698768 -0.006590883 -0.017257763 -0.013982011 -0.008638114 0.003915457 -0.003326522 -0.012477280 0.049725512 0.005190972 -0.005056104 0.000781188 0.005433177 0.003059163 -0.003538987 -0.004885100 -0.000484684 -0.000312489 0.005171145 0.002207167 0.015457252 -0.005537624 -0.005661785 -0.014473873 0.008760194 0.008348071 0.006914790 0.001573442 -0.007590115 -0.001190974 -0.000032450 -0.003160829 0.004118002 -0.011327214 0.002694941 -0.005504260 0.003187756 -0.000896046 0.004817829 0.007547059 -0.005300970 0.004772063 0.002283756 -0.006600972 -0.006015856 0.002572285 0.005057502 0.007948260 0.006137448 -0.004742974 0.005724984 -0.003183514 0.005518314 0.000673282 -0.004062731 -0.002413586 -0.006124611 0.000407070 0.001749261 0.003752381 0.006772997 -0.004077586 0.005358317 -0.003296660 0.005639029 -0.000012783 -0.003436841 0.003923462 0.006719388 -0.003088010 -0.002166195 -0.018247572 -0.005440032 0.026807991 -0.007456544 0.004984424 -0.012080849 0.011970401 0.007613501 -0.002595436 -0.004949979 -0.006739889 0.002184162 0.005855078 -0.002337507 -0.008141749 -0.000442111 -0.000125033 0.006814993 -0.001245566 0.003922066 -0.009136523 -0.001468620 -0.001834805 -0.001290230 -0.007252043 -0.005125885 0.051024989 0.011264245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -884.525803461409 -884.525823444681 -0.000019983272 -884.525823121476 0.000000323205 -884.525823513704 -0.000000392229 -884.525823525849 -0.000000012144 -884.525823530429 -0.000000004580 -884.525823531103 -0.000000000674 -884.525823531181 -0.000000000078 -884.525823531197 -0.000000000015 -884.525823531 9 8.801839229479e+02 -4.982603447257e+03 1.758786101269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809512 -18.794641 -18.774914 -18.767834 -9.993515 -9.992469 -9.977948 -9.964061 -9.921489 -9.912713 -9.910867 -9.909378 -9.906798 -9.901311 -9.895067 -9.888924 -9.884341 -9.882111 -9.878602 -0.988762 -0.985103 -0.956216 -0.929047 -0.790102 -0.742470 -0.735648 -0.703478 -0.672920 -0.640196 -0.625753 -0.621338 -0.611775 -0.587133 -0.553832 -0.540788 -0.525512 -0.503217 -0.469069 -0.463076 -0.455264 -0.441768 -0.417868 -0.413637 -0.408270 -0.404032 -0.392455 -0.390720 -0.384714 -0.380297 -0.367069 -0.358248 -0.350997 -0.345693 -0.338652 -0.338198 -0.335539 -0.330809 -0.326209 -0.324704 -0.323222 -0.315369 -0.306911 -0.294856 -0.291247 -0.289561 -0.284929 -0.278479 -0.244432 -0.242112 -0.213933 -0.206607 -0.180534 -0.097983 -0.046224 -0.009155 0.012496 0.053499 0.065546 0.084359 0.092514 0.094435 0.106642 0.107854 0.111010 0.119653 0.120156 0.127221 0.129903 0.134109 0.142915 0.144041 0.147085 0.149737 0.154723 0.156106 0.159923 0.164776 0.171475 0.176452 0.181938 0.188768 0.190292 0.195243 0.196550 0.207907 0.208496 0.211131 0.217785 0.231707 0.236664 0.240092 0.247241 0.251253 0.264107 0.268600 0.274288 0.279352 0.282237 0.290858 0.299778 0.307620 0.312676 0.323966 0.326765 0.332595 0.339713 0.346562 0.348760 0.354324 0.367697 0.371349 0.374491 0.376449 0.390536 0.400785 0.403902 0.420295 0.422388 0.430366 0.441902 0.447689 0.453872 0.465165 0.468390 0.475840 0.482927 0.494415 0.498213 0.501347 0.508895 0.522965 0.537542 0.557018 0.562357 0.582410 0.596077 0.613544 0.638746 0.642236 0.648519 0.670804 0.681770 0.722755 0.725291 0.738958 0.742299 0.753632 0.764133 0.786617 0.811086 0.830512 0.855879 0.869579 0.877686 0.884174 0.907799 0.921522 0.928452 0.942179 0.958480 0.963947 0.967796 0.990597 1.021624 1.029323 1.045160 1.050963 1.058142 1.067338 1.082542 1.085429 1.095391 1.104216 1.112020 1.118455 1.126167 1.136575 1.146859 1.160051 1.181166 1.198713 1.205604 1.223915 1.247847 1.281439 1.318429 1.332057 1.343944 1.357886 1.396971 1.450484 1.647216 1.701273 1.736952 1.762918 22.327265 22.424053 22.514154 22.529881 22.547993 22.608359 22.626382 22.641192 22.650904 22.656500 22.674287 22.675822 22.722563 22.740509 22.764190 41.487755 41.507186 41.525159 41.543992 29.116712 29.115815 29.117532 29.118714 15.954114 15.956454 15.955064 15.957412 15.951182 15.956731 15.958130 15.953841 15.960267 15.955149 15.956179 15.956408 15.956045 15.957030 15.957055 2.477658 2.584318 2.632743 2.614722 1.668781 1.466191 1.420081 1.562682 1.528648 1.602042 1.841615 1.360275 1.342915 1.557224 1.688436 1.731721 1.699476 1.346012 1.351861 1.647087 1.491269 1.468114 1.436734 1.050033 1.178776 1.334711 1.810690 1.167219 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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 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|41 H 1S|2S 1.13239 0.85943 0.94709 0.92536 1.24616 0.99587 1.18253 0.49015 0.24189 0.43536 1.13250 0.85922 0.96590 0.89081 1.26688 1.07066 1.03774 0.42654 0.26053 0.39066 1.13229 0.85945 0.94782 0.89654 1.15975 1.01459 1.28426 0.37340 0.24739 0.49723 1.13231 0.85941 0.94912 0.90002 1.21253 1.02336 1.21620 0.41016 0.21596 0.47500 1.17438 0.81391 0.73342 0.67131 0.85156 0.85320 0.86735 0.08907 0.10381 0.15477 1.17427 0.81402 0.73908 0.35458 0.89652 0.86770 0.84399 -0.20109 -0.15423 0.21275 1.17416 0.81394 0.73883 0.43321 0.90654 0.88841 0.87623 -0.06345 -0.03743 0.27184 1.17437 0.81420 0.72696 0.54558 0.85387 0.90135 0.84091 0.04123 0.10447 0.03901 1.17423 0.81409 0.72340 0.67618 0.89141 0.90876 0.89248 0.11198 0.16523 0.14173 1.17460 0.81370 0.78665 0.33866 0.93364 0.84948 0.68667 0.08578 0.09426 0.17246 1.17443 0.81375 0.76284 0.41596 0.93835 0.77617 0.81936 0.20040 0.07535 0.19744 1.17457 0.81376 0.77940 0.36616 0.94343 0.80066 0.72840 -0.01421 0.00216 0.16807 1.17422 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29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O 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 H -0.456238 -0.301423 -0.412713 -0.394075 -0.312775 0.452406 -0.002288 -0.041953 -0.499492 0.064094 -0.174037 0.237604 -0.659654 -0.696164 -0.708139 -0.295262 0.389800 -0.790613 -0.810216 0.239109 0.231087 0.224222 0.273474 0.257496 0.190136 0.210259 0.211995 0.224483 0.215045 0.209615 0.219241 0.226586 0.361424 0.385819 0.364176 0.220223 0.226804 0.218427 0.265736 0.221716 0.214064 0.00000 -5.41078649e-01 1.14911455e+00 -2.24343263e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3753 2.9208 -0.5702 3.2783 -108.5015 -114.9988 -115.5759 4.3665 3.0578 2.3120 4.5239 -1.9734 -2.5505 4.3665 3.0578 2.3120 -25.4423 4.8323 21.5916 -21.6460 3.1177 -5.9532 0.7650 3.1695 18.9799 -6.3741 -7211.0941 -1442.8745 -731.8361 12.8611 -48.6514 -5.1538 106.1453 -93.2839 121.7511 -1538.3193 -1333.5726 -358.0137 33.7294 -33.8791 -31.9697 0 -884.5258235 7.031E-9 9.399E-6 3.3633968,-1.4671989,-1.8961979,3.2463948,2.2733743,1.7189263 C01 [X(C15H22O4)] -0.5410786 1.1491145 -0.2243433 @ -0.000019283 -0.000014109 0.000016042 0.000015699 0.000011073 0.000001224 -0.000003306 0.000006939 0.000003151 0.000016522 -0.000028004 -0.000004481 0.000023694 0.000019542 -0.000026378 0.000003819 -0.000002148 -0.000000714 0.000019879 0.000025881 0.000005199 -0.000002029 0.000000614 0.000000785 0.000009406 0.000003208 -0.000000389 -0.000028314 -0.000024470 -0.000006318 -0.000001002 -0.000016903 -0.000003520 -0.000031372 0.000016460 0.000000127 -0.000004954 0.000016796 0.000011246 0.000003235 -0.000004462 0.000009173 0.000005042 0.000004304 -0.000000078 0.000004586 -0.000003261 0.000004185 -0.000006359 0.000005935 -0.000015106 -0.000005009 0.000001933 0.000012444 -0.000011522 0.000010608 -0.000017429 -0.000004154 -0.000002281 0.000004511 0.000000878 0.000002806 0.000000877 -0.000001085 0.000000044 -0.000000455 -0.000002074 0.000000614 0.000000651 0.000001577 -0.000008301 -0.000003703 -0.000002117 -0.000008166 0.000002937 0.000001215 0.000002240 -0.000002118 -0.000001141 0.000001531 -0.000001167 -0.000001341 0.000003985 0.000000159 -0.000002100 -0.000001009 -0.000000411 -0.000001063 -0.000000860 0.000000961 -0.000001471 0.000000617 0.000002117 0.000000585 -0.000000372 0.000001807 0.000005478 0.000001736 -0.000003955 -0.000010925 -0.000003190 -0.000003094 0.000004079 -0.000005101 -0.000000297 -0.000002715 -0.000000152 0.000000165 0.000003146 -0.000003101 -0.000002385 0.000005811 0.000003598 -0.000002348 -0.000000977 -0.000003978 0.000008061 0.000013289 -0.000005145 0.000006606 0.000006375 -0.000005453 0.000001918 244.15809999999988 AuxInfo=1/0/N:18,19,14,15,16,13,9,17,8,6,12,7,11,5,10,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,8.3,10.3,11.3,12.3,13.3,15.3,19.1/rA:41OO1OOCC3C3CCC3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;;s8;s2s5s7;s3s6s7;s4s7s9;s6;s8;s8;s13;s16;s17;s17;s5;s8;s9;s9;s13;s13;s14;s14;s14;s15;s15;s15;s16;s1;s4;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000101739 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:18,19,14,15,16,13,9,17,8,6,12,7,11,5,10,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,8.3,10.3,11.3,12.3,13.3,15.3,19.1/rA:41OO1OOCC3C3CCC3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;;s8;s2s5s7;s3s6s7;s4s7s9;s6;s8;s8;s13;s16;s17;s17;s5;s8;s9;s9;s13;s13;s14;s14;s14;s15;s15;s15;s16;s1;s4;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11444.inp" -scrdir="/scratch/" chk=000101739-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 000101739 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 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 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 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 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| 0.000364 0.000078 0.084493 0.027050 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.910836e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1459.1075961174 234 544 234 72 72 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 41 41 41 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 0 244.15809999999988 AuxInfo=1/0/N:18,19,14,15,16,13,9,17,8,6,12,7,11,5,10,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,8.3,10.3,11.3,12.3,13.3,15.3,19.1/rA:41OO1OOCC3C3CCC3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;;s8;s2s5s7;s3s6s7;s4s7s9;s6;s8;s8;s13;s16;s17;s17;s5;s8;s9;s9;s13;s13;s14;s14;s14;s15;s15;s15;s16;s1;s4;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.057233 0.000000 4.714638 4.850948 0.000000 5.139013 2.604281 4.483741 0.000000 1.477432 2.508539 3.728015 4.318540 0.000000 2.462853 3.644006 2.494312 4.704222 1.514360 0.000000 3.515510 2.442453 2.482303 2.381784 2.440491 2.370696 0.000000 7.168078 5.224173 4.156380 3.047982 5.996008 5.671698 3.660585 0.000000 6.037791 4.434180 3.153047 2.414221 5.035634 4.648287 2.599910 1.564972 0.000000 2.497622 1.288806 3.655446 2.802227 1.539922 2.394680 1.451543 4.841703 3.910615 0.000000 3.428924 3.584996 1.398176 3.819507 2.358687 1.376577 1.474778 4.392224 3.323947 2.331361 0.000000 4.749618 2.935286 3.127119 1.375276 3.770969 3.740718 1.397671 2.557692 1.500639 2.481541 2.636505 0.000000 3.109301 5.046437 3.192578 6.203914 2.640510 1.510637 3.846360 6.916251 5.918158 3.850399 2.608178 5.178617 0.000000 7.080098 5.349157 3.976248 3.764354 5.729544 5.335096 3.737450 1.546164 2.568783 4.819079 4.200184 3.105917 6.449753 0.000000 8.497032 6.693672 4.957847 4.386662 7.367947 6.866527 4.991635 1.545233 2.539890 6.271634 5.521192 3.890319 7.988811 2.549423 0.000000 3.855307 5.663589 4.196506 7.014186 3.245916 2.526587 4.731613 7.589713 6.835015 4.564724 3.622145 6.061044 1.525829 6.840398 8.717254 0.000000 4.082930 6.179881 5.505788 7.894161 3.796988 3.535733 5.722090 8.748023 8.003310 5.255516 4.780961 7.086864 2.586874 7.975855 9.951000 1.364766 0.000000 5.406544 7.187876 6.599764 8.895336 4.991397 4.817195 6.825242 9.561198 9.012875 6.350065 5.949140 8.130013 3.966286 8.596815 10.763347 2.507756 1.520996 0.000000 3.676483 6.265860 6.266140 8.271585 3.959418 4.020629 6.197092 9.553130 8.643897 5.494826 5.387211 7.591439 3.141305 8.959892 10.803431 2.553603 1.520146 2.564200 0.000000 2.122295 2.881759 4.397698 4.863699 1.112483 2.189000 3.159792 6.428422 5.688495 2.183214 3.093587 4.418956 2.999265 5.935781 7.857456 3.050353 3.355885 4.309081 3.650356 0.000000 7.368403 5.031420 5.000123 2.685681 6.244658 6.179557 3.979038 1.107936 2.170781 4.927227 4.987933 2.736554 7.531074 2.171835 2.171319 8.172440 9.241044 10.034087 9.969919 6.624371 0.000000 6.524599 4.870063 3.914451 2.629490 5.708382 5.388649 3.312201 2.181475 1.108345 4.508704 4.098800 2.121312 6.655724 3.510447 2.694659 7.700886 8.852280 9.941673 9.375411 6.462306 2.512586 0.000000 6.009747 4.947805 2.332990 3.337583 5.004197 4.294615 2.722995 2.197679 1.102386 4.164507 2.918692 2.136637 5.376135 2.793826 2.821202 6.340000 7.592373 8.622762 8.298935 5.696638 3.087058 1.794349 0.000000 2.787209 5.284696 3.970435 6.671318 2.885628 2.137885 4.402909 7.701231 6.570370 4.200898 3.309846 5.744710 1.105480 7.372818 8.779116 2.173734 2.747634 4.251976 2.736309 3.345095 8.264931 7.189404 6.067632 0.000000 4.059453 5.801935 2.837407 6.573932 3.560000 2.168434 4.202858 6.876092 5.872639 4.544621 2.775679 5.401526 1.112110 6.430390 7.771269 2.155905 3.335884 4.581221 3.998492 4.005954 7.622291 6.586172 5.152230 1.768306 0.000000 7.094511 5.817929 3.396655 4.444195 5.739647 5.066839 3.863221 2.196161 2.822909 5.065364 3.925552 3.493423 5.989548 1.106904 2.824157 6.375216 7.592703 8.211807 8.659917 5.978823 3.098318 3.806139 2.595498 6.963024 5.810391 0.000000 8.058187 6.182653 5.020900 4.559176 6.676355 6.338970 4.782362 2.195499 3.533951 5.762858 5.262579 4.105963 7.411616 1.105706 2.786076 7.668125 8.762046 9.245545 9.814011 6.771424 2.531273 4.353265 3.811527 8.369240 7.393353 1.790803 0.000000 6.306969 4.517293 3.882465 3.362257 4.915935 4.717482 3.180073 2.208248 2.837314 4.029066 3.754943 2.796420 5.895623 1.105359 3.521198 6.179235 7.216869 7.805890 8.167307 5.003114 2.520745 3.856046 3.153596 6.805679 6.050058 1.786913 1.787158 0.000000 8.813228 6.942172 5.489708 4.470888 7.811406 7.372237 5.376253 2.204666 2.789014 6.624854 6.012786 4.150464 8.540249 3.519973 1.106058 9.399960 10.626699 11.533285 11.371071 8.400002 2.516646 2.478995 3.193263 9.237678 8.326033 3.846928 3.799508 4.382143 0.000000 8.564145 7.122554 4.548511 5.006249 7.436551 6.718979 5.132855 2.198207 2.800805 6.515553 5.366630 4.236190 7.682744 2.825366 1.107040 8.428306 9.721144 10.538885 10.626813 7.958926 3.099918 3.043160 2.631672 8.494595 7.321440 2.649191 3.161331 3.849243 1.790059 0.000000 9.335949 7.384703 5.834309 5.089215 8.135222 7.680943 5.822132 2.195866 3.513469 7.030990 6.373839 4.731717 8.792285 2.787388 1.105634 9.391310 10.602872 11.300770 11.532406 8.517140 2.532037 3.722847 3.832121 9.639119 8.592557 3.163080 2.566608 3.801390 1.788413 1.786973 0.000000 4.690172 6.022792 4.076134 7.087613 3.803102 2.958308 4.855303 7.254402 6.690241 4.899353 3.731260 6.071839 2.225818 6.333369 8.317481 1.100563 2.119343 2.680047 3.531991 3.519835 7.892349 7.641468 6.153692 3.115585 2.497455 5.788985 7.070373 5.723529 9.094988 7.984808 8.902510 0.000000 0.993640 2.736869 5.470447 5.098650 2.015436 3.301862 3.889588 7.442177 6.372304 2.625626 4.126181 4.976338 4.062252 7.412756 8.830495 4.666014 4.749034 5.947268 4.238718 2.413903 7.497186 6.801332 6.503652 3.757296 5.033978 7.564096 8.345641 6.579598 9.100792 9.012520 9.635357 5.464537 0.000000 4.468879 1.667417 4.796736 1.034185 3.760947 4.458314 2.393850 3.970856 3.305639 2.228489 3.857059 1.974215 5.963640 4.448280 5.375563 6.705463 7.440840 8.437305 7.696070 4.239103 3.600641 3.579874 4.100039 6.339602 6.495355 5.099180 5.233843 3.828608 5.502361 5.959452 6.047482 6.886960 4.284101 0.000000 4.910460 5.557192 0.990872 5.440643 4.036686 2.593877 3.314320 5.066287 4.118630 4.301478 1.973606 4.098185 2.780448 4.760206 5.765156 3.764398 5.104020 6.192708 5.909691 4.647438 5.950067 4.842235 3.226394 3.569077 2.133473 4.042410 5.748134 4.668085 6.321820 5.231937 6.609800 3.632315 5.770479 5.685744 0.000000 5.459101 7.036003 7.162252 8.916059 5.073050 5.213475 7.025897 9.785307 9.299288 6.367601 6.354420 8.301254 4.613333 8.810891 11.074170 3.232627 2.179150 1.108256 2.856133 4.218028 10.146636 10.229564 9.031895 4.859707 5.377229 8.553445 9.411309 7.927497 11.840038 10.953390 11.570785 3.431192 5.827435 8.366490 6.881554 0.000000 5.963189 7.420020 6.383920 8.870512 5.298728 4.946348 6.811623 9.196037 8.788522 6.520960 5.895565 8.037890 4.159225 8.110377 10.329564 2.634948 2.189434 1.103942 3.522012 4.614248 9.718988 9.775868 8.358238 4.686359 4.604563 7.663204 8.679538 7.375806 11.168599 10.064001 10.794968 2.332984 6.544455 8.512563 5.963074 1.791761 0.000000 6.145609 8.169660 7.414033 9.916979 5.902503 5.667034 7.792857 10.573035 9.977945 7.323248 6.836473 9.121542 4.625910 9.618672 11.735444 3.254153 2.177407 1.108343 2.817466 5.290221 11.081317 10.885680 9.530687 4.748443 5.132453 9.178131 10.274175 8.862195 12.498943 11.456974 12.290822 3.485795 6.702564 9.454510 6.907872 1.775993 1.790524 0.000000 2.771691 5.604192 5.785119 7.611199 3.332166 3.468005 5.576726 9.081214 8.047442 4.844855 4.833383 6.960661 2.758105 8.653952 10.327686 2.740569 2.199315 3.515650 1.101584 3.293377 9.475289 8.689526 7.732873 2.090275 3.677087 8.396910 9.577118 7.889080 10.807940 10.178511 11.122401 3.825133 3.395596 7.027105 5.502193 3.787952 4.365265 3.877594 0.000000 4.562228 7.299770 6.944945 9.256725 4.959172 4.856125 7.121988 10.456793 9.504082 6.498077 6.199502 8.519370 3.752941 9.867096 11.646387 3.200066 2.176048 2.939759 1.108726 4.735448 10.929291 10.211789 9.079330 3.211816 4.407697 9.490131 10.731019 9.124858 12.207812 11.398257 12.397256 4.126842 5.150336 8.709856 6.466996 3.383277 3.909255 2.765131 1.795074 0.000000 3.927091 6.318408 7.025277 8.527932 4.265333 4.660537 6.632323 9.999893 9.159121 5.736549 6.018691 7.998146 4.034389 9.378915 11.330009 3.340606 2.167080 2.724583 1.107469 3.749774 10.315408 9.898149 8.925051 3.685218 4.979439 9.182760 10.183518 8.500303 11.902587 11.242132 12.015996 4.210973 4.248938 7.852532 6.770203 2.572734 3.773681 2.985659 1.781818 1.775295 0.000000 C15H22O4 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 0 244.15809999999988 AuxInfo=1/0/N:18,19,14,15,16,13,9,17,8,6,12,7,11,5,10,4,3,1,2/E:(1,2)(3,4)/CRV:5.3,8.3,10.3,11.3,12.3,13.3,15.3,19.1/rA:41OO1OOCC3C3CCC3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;;;s8;s2s5s7;s3s6s7;s4s7s9;s6;s8;s8;s13;s16;s17;s17;s5;s8;s9;s9;s13;s13;s14;s14;s14;s15;s15;s15;s16;s1;s4;s3;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6586186 0.1764845 0.1558100 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= 12561 NPrTT= 63300 LenC2= 10857 LenP2D= 34238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.60D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -884.072615560035 -884.232297925944 -0.159682365909 -884.375167886358 -0.142869960414 -881.820514608734 2.554653277624 -884.182368351560 -2.361853742826 -884.501498956740 -0.319130605180 -884.519032908806 -0.017533952066 -884.524244193251 -0.005211284445 -884.525698283242 -0.001454089991 -884.525742767644 -0.000044484403 -884.525813222896 -0.000070455252 -884.525809376355 0.000003846541 -884.525814111474 -0.000004735119 -884.525814142306 -0.000000030832 -884.525814218691 -0.000000076386 -884.525814238456 -0.000000019765 -884.525814240545 -0.000000002089 -884.525814240582 -0.000000000037 -884.525814240616 -0.000000000034 -884.525814241 19 8.801839577414e+02 -4.982603327069e+03 1.758785958970e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502096. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 7.53D+02 1.72D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 3.29D+02 3.38D+00. 123 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 7.72D-01 6.84D-02. 123 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 4.13D-04 1.58D-03. 68 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 4.67D-08 1.41D-05. 5 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 3.30D-12 1.40D-07. 1 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.19D-15 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 566 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.343 -8.410 164.022 -8.286 10.234 132.072 516.373 -24.053 295.659 -17.178 44.671 226.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3233S 2017-07-27T17:32:16.000+02:00 -18.80953 -18.79464 -18.77491 -18.76782 -9.99352 -9.99247 -9.97796 -9.96405 -9.92150 -9.91272 -9.91087 -9.90938 -9.90679 -9.90131 -9.89507 -9.88892 -9.88435 -9.88210 -9.87859 -0.98876 -0.98511 -0.95621 -0.92904 -0.79010 -0.74247 -0.73565 -0.70348 -0.67292 -0.64019 -0.62576 -0.62134 -0.61177 -0.58714 -0.55383 -0.54079 -0.52551 -0.50321 -0.46907 -0.46308 -0.45527 -0.44177 -0.41787 -0.41363 -0.40828 -0.40403 -0.39245 -0.39072 -0.38471 -0.38030 -0.36707 -0.35825 -0.35100 -0.34570 -0.33866 -0.33820 -0.33554 -0.33080 -0.32621 -0.32470 -0.32322 -0.31537 -0.30691 -0.29486 -0.29125 -0.28956 -0.28493 -0.27848 -0.24443 -0.24211 -0.21393 -0.20661 -0.18054 -0.09798 -0.04623 -0.00916 0.01249 0.05350 0.06555 0.08436 0.09251 0.09444 0.10664 0.10784 0.11100 0.11965 0.12016 0.12723 0.12991 0.13411 0.14291 0.14405 0.14710 0.14975 0.15473 0.15611 0.15993 0.16478 0.17147 0.17645 0.18195 0.18876 0.19030 0.19522 0.19655 0.20791 0.20849 0.21113 0.21779 0.23170 0.23667 0.24009 0.24724 0.25122 0.26411 0.26858 0.27426 0.27936 0.28224 0.29084 0.29977 0.30763 0.31268 0.32396 0.32675 0.33261 0.33972 0.34656 0.34875 0.35432 0.36768 0.37136 0.37449 0.37645 0.39048 0.40076 0.40389 0.42026 0.42237 0.43037 0.44190 0.44764 0.45389 0.46516 0.46841 0.47584 0.48293 0.49444 0.49822 0.50135 0.50889 0.52296 0.53753 0.55702 0.56234 0.58242 0.59609 0.61355 0.63874 0.64223 0.64852 0.67081 0.68182 0.72277 0.72526 0.73897 0.74232 0.75364 0.76415 0.78659 0.81108 0.83050 0.85589 0.86957 0.87768 0.88417 0.90781 0.92153 0.92844 0.94218 0.95849 0.96395 0.96781 0.99058 1.02163 1.02932 1.04516 1.05096 1.05813 1.06734 1.08254 1.08543 1.09540 1.10419 1.11203 1.11845 1.12617 1.13658 1.14685 1.16004 1.18117 1.19868 1.20560 1.22383 1.24784 1.28142 1.31845 1.33205 1.34395 1.35790 1.39695 1.45047 1.64722 1.70127 1.73694 1.76291 22.32726 22.42405 22.51416 22.52988 22.54799 22.60835 22.62638 22.64120 22.65090 22.65650 22.67429 22.67583 22.72256 22.74050 22.76418 41.48776 41.50718 41.52516 41.54399 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 41 O O O O 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 H -0.456331 -0.301379 -0.412648 -0.394071 -0.312440 0.452097 -0.002117 -0.041344 -0.499912 0.064123 -0.174040 0.237624 -0.659584 -0.696244 -0.708316 -0.295207 0.389607 -0.790488 -0.810226 0.239027 0.230936 0.224228 0.273553 0.257502 0.190120 0.210236 0.211966 0.224473 0.215052 0.209623 0.219244 0.226541 0.361426 0.385823 0.364163 0.220199 0.226796 0.218404 0.265751 0.221733 0.214101 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 O O O C C C C C C C C C C C C C C C -0.094905 -0.301379 -0.048485 -0.008248 -0.073413 0.452097 -0.002117 0.189592 -0.002131 0.064123 -0.174040 0.237624 -0.211961 -0.049568 -0.064397 -0.068666 0.389607 -0.125090 -0.108641 0.00000 -5.23634256e-01 -1.17730838e+00 -6.17141343e-02 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