Gaussian 09 GINC-KIMIK2063 CBGUSER 000226313 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.14219999999983 0 1 AuxInfo=1/0/N:20,18,19,16,17,14,12,15,10,8,9,11,13,7,5,3,1,2,4,6/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,13.3,20.1/rA:39OOOOOO1NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s6s7s11;s7;s14;s15;s15;s16;s17;s18s19;s8;s9;s10;s11;s12;s12;s1;s2;s7;s14;s14;s3;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-594.inp" -scrdir="/scratch/" chk=000226313.chk nprocshared=4 mem=3800MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226313 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 14 15 15 16 16 17 17 18 18 19 19 20 8 27 9 28 10 32 11 33 12 34 13 13 14 29 9 10 21 11 22 12 23 13 24 25 26 15 30 31 16 17 18 35 19 36 20 37 20 38 39 1.435 0.9726 1.4337 0.9724 1.4334 0.972 1.4214 0.9725 1.4249 0.9721 1.2301 1.3832 1.4443 1.0157 1.5384 1.5358 1.0972 1.5351 1.0955 1.5274 1.0957 1.5258 1.0962 1.093 1.0948 1.5014 1.0959 1.0966 1.39 1.39 1.3948 1.0862 1.3949 1.0865 1.3947 1.0861 1.3949 1.086 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 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 8 9 10 11 12 13 13 14 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 12 4 4 4 9 9 13 5 5 5 10 10 25 6 6 7 7 7 7 15 15 30 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 27 28 32 33 34 14 29 29 9 10 21 10 21 21 8 11 22 11 22 22 8 12 23 12 23 23 9 13 24 13 24 24 10 25 26 25 26 26 7 11 11 15 30 31 30 31 31 16 17 17 18 35 35 19 36 36 20 37 37 20 38 38 19 39 39 107.4031 107.5845 107.6144 107.4875 107.5909 123.0848 119.2961 117.6171 107.9527 108.0565 105.3989 115.3126 110.0576 109.5646 106.9568 109.8786 106.2174 115.2158 109.0921 109.0933 107.2497 108.2722 105.309 114.1227 110.6659 110.7479 108.962 109.1348 107.5026 113.9792 109.7576 107.3048 108.6579 107.6525 108.0539 111.5108 111.7783 109.0409 124.994 121.1081 113.8859 111.9774 107.4831 109.4518 110.5777 110.4083 106.7649 119.6422 119.6597 120.6981 119.6535 121.1069 119.2393 119.6483 120.9689 119.3827 119.9985 120.0081 119.9934 119.9974 120.0093 119.9933 120.0043 120.0043 119.9914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 28 28 28 32 32 32 33 33 33 34 34 34 14 14 29 29 13 13 13 29 29 29 1 1 1 10 10 10 21 21 21 1 1 1 9 9 9 21 21 21 2 2 2 8 8 8 22 22 22 3 3 3 8 8 8 23 23 23 4 4 9 9 24 24 7 7 30 30 31 31 14 14 17 17 14 14 16 16 15 15 35 35 15 15 36 36 16 16 37 37 17 17 38 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 10 21 8 11 22 8 12 23 9 13 24 10 25 26 6 11 6 11 15 30 31 15 30 31 2 11 22 2 11 22 2 11 22 3 12 23 3 12 23 3 12 23 4 13 24 4 13 24 4 13 24 5 25 26 5 25 26 5 25 26 6 7 6 7 6 7 16 17 16 17 16 17 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18 39 -55.7226 178.9428 61.87 59.3861 -174.8915 -57.0249 168.9148 -67.4993 51.0019 -171.2754 63.6904 -52.3847 -71.333 167.7635 50.1294 0.0052 178.7528 -179.467 -0.7194 89.998 -148.368 -32.7759 -90.5215 31.1125 146.7046 57.1431 -65.303 171.6315 178.0515 55.6054 -67.4601 -57.4044 -179.8505 57.0839 -54.4182 -174.3358 59.9494 -175.2701 64.8122 -60.9026 59.9291 -59.9885 174.2966 -67.3532 54.7986 175.1752 53.5146 175.6664 -63.957 176.5795 -61.2687 59.1079 62.2841 -179.2191 -56.8693 -178.3741 -59.8773 62.4724 -52.7025 65.7943 -171.8559 4.4005 -174.4012 -117.6563 63.542 120.6019 -58.1998 -89.9772 89.9963 150.1843 -29.8423 32.2523 -147.7743 179.9894 -0.2233 0.0162 179.8035 -179.9864 -0.1028 -0.0132 179.8704 -0.0149 179.9522 -179.8062 0.1609 0.0089 179.9622 -179.8765 0.0768 0.0108 -179.9929 -179.9563 0.04 -0.0078 179.9959 -179.9611 0.0426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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= 12561 NPrTT= 64023 LenC2= 10806 LenP2D= 34119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.69D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00411 0.00518 0.00591 0.00662 0.00795 0.00835 0.00958 0.01156 0.01197 0.01478 0.01616 0.01800 0.01974 0.02149 0.02157 0.02157 0.02158 0.02169 0.02188 0.02207 0.02328 0.02826 0.03385 0.03985 0.04065 0.04566 0.04942 0.05109 0.05190 0.05230 0.05428 0.05804 0.06061 0.06531 0.06613 0.07439 0.07725 0.08021 0.08516 0.10004 0.11398 0.13334 0.13827 0.14746 0.15199 0.15678 0.15932 0.15999 0.16001 0.16002 0.16006 0.16223 0.16596 0.17382 0.17568 0.17687 0.18144 0.19473 0.20716 0.20953 0.21314 0.21838 0.21970 0.22000 0.22422 0.22916 0.23555 0.24811 0.25523 0.26470 0.28237 0.28663 0.29721 0.29969 0.32426 0.33398 0.33799 0.33954 0.34011 0.34114 0.34155 0.34222 0.34448 0.34523 0.35186 0.35258 0.35271 0.35279 0.35292 0.38001 0.39085 0.39887 0.40696 0.41661 0.42312 0.42749 0.43134 0.45016 0.45968 0.46478 0.46796 0.47141 0.47988 0.49764 0.51541 0.52236 0.52854 0.53657 0.56676 0.88250 RFO step: Lambda=-1.54957088D-07. 1 2 3 0.00189734 0.00000215 0.00000000 0.00000102 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 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 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 2.80413 1.91635 2.77040 1.88494 2.78389 1.88014 2.77323 1.91113 2.75928 1.87822 2.41177 2.57586 2.79129 1.93212 2.93141 2.91425 2.08859 2.93823 2.09089 2.90382 2.09847 2.93215 2.09566 2.08636 2.10126 2.88420 2.09143 2.08964 2.68252 2.67724 2.67040 2.07402 2.67065 2.07401 2.67328 2.07070 2.67183 2.07062 2.07056 1.82498 1.85716 1.86494 1.82788 1.85731 2.14294 2.08035 2.04510 1.89127 1.90415 1.82570 2.03190 1.89540 1.90428 1.89584 1.93895 1.84555 1.96230 1.91086 1.90659 1.88381 1.82523 1.90239 1.99507 1.93022 1.92210 1.92419 1.85181 1.89761 1.96139 1.91339 1.91373 1.92664 1.84387 1.93931 1.94460 1.90219 1.90703 2.17083 2.05696 2.05539 1.95621 1.91796 1.84731 1.92328 1.94240 1.87360 2.10913 2.09099 2.08280 2.09458 2.09654 2.09204 2.10372 2.08973 2.08973 2.10244 2.08664 2.09409 2.09464 2.09250 2.09602 2.08814 2.09799 2.09706 0.90296 -1.32522 2.92241 -0.60806 1.55902 -2.65763 0.73452 2.86539 -1.36269 2.17576 0.04769 -2.00944 -0.82117 -2.92558 1.29134 0.12734 -3.01870 3.07963 -0.06642 2.13690 -2.00149 0.01637 -0.81897 1.32583 -2.93950 0.93895 -1.21420 2.94641 3.09196 0.93882 -1.18376 -1.03466 3.09537 0.97280 -0.93480 -2.95730 1.14481 -3.08114 1.17956 -1.00152 1.05009 -0.97240 3.12970 -1.33958 0.72228 2.85515 0.78929 2.85115 -1.29917 2.91429 -1.30704 0.82583 0.96054 3.00354 -1.17394 3.01678 -1.22340 0.88231 -1.08103 0.96196 3.06768 -0.03387 3.11187 -2.13801 1.00774 2.01250 -1.12494 -0.68922 2.47733 -2.83100 0.33554 1.37576 -1.74088 -3.11209 0.03636 0.00467 -3.13007 3.10715 -0.03298 -0.00987 3.13318 0.00252 -3.14083 3.13728 -0.00608 0.00786 -3.14021 -3.13519 -0.00008 -0.00458 3.14060 3.13878 0.00077 -0.00059 3.13742 -3.13569 0.00232 0.00007 0.00005 -0.00004 0.00001 0.00002 -0.00005 -0.00005 0.00003 0.00000 0.00001 0.00004 -0.00006 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00003 -0.00002 0.00000 0.00000 0.00003 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 0.00003 -0.00007 0.00003 -0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -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 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00003 0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00002 0.00005 0.00001 0.00001 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00004 0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00005 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00018 -0.00010 0.00001 -0.00006 -0.00001 -0.00002 -0.00003 0.00002 0.00010 0.00001 0.00003 -0.00001 -0.00013 0.00001 -0.00003 -0.00003 -0.00004 0.00000 0.00012 -0.00001 -0.00002 -0.00001 0.00001 0.00007 -0.00003 -0.00001 -0.00002 0.00007 -0.00009 0.00008 -0.00004 -0.00001 -0.00001 -0.00003 0.00003 0.00002 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0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00039 -0.00002 -0.00016 0.00001 -0.00001 -0.00003 -0.00019 0.00010 0.00006 0.00004 0.00003 -0.00021 -0.00008 -0.00002 -0.00010 0.00024 -0.00008 0.00000 0.00004 0.00009 -0.00014 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00035 0.00013 0.00014 -0.00003 -0.00018 0.00011 0.00009 -0.00011 -0.00003 -0.00005 -0.00031 0.00013 0.00035 -0.00014 0.00016 -0.00003 0.00015 -0.00005 -0.00028 0.00005 0.00009 0.00026 -0.00013 -0.00047 0.00020 0.00006 0.00008 -0.00017 0.00008 -0.00021 0.00027 -0.00006 0.00004 0.00000 -0.00008 0.00009 -0.00002 -0.00002 0.00006 -0.00016 0.00010 -0.00022 0.00015 0.00007 0.00018 0.00000 -0.00020 -0.00014 0.00014 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00003 0.00110 0.00100 0.00134 -0.00050 -0.00046 -0.00033 0.00032 -0.00004 0.00010 0.00121 0.00152 0.00164 -0.00017 -0.00029 -0.00022 -0.00004 0.00012 0.00054 0.00069 0.00227 0.00246 0.00235 0.00169 0.00188 0.00176 -0.00019 -0.00024 -0.00007 -0.00018 -0.00023 -0.00006 0.00001 -0.00004 0.00013 0.00178 0.00168 0.00179 0.00176 0.00166 0.00178 0.00132 0.00122 0.00133 -0.00068 -0.00098 -0.00100 -0.00052 -0.00082 -0.00084 -0.00088 -0.00118 -0.00120 -0.00085 -0.00078 -0.00077 -0.00083 -0.00076 -0.00074 -0.00087 -0.00080 -0.00078 -0.00021 -0.00035 -0.00007 -0.00021 -0.00024 -0.00038 -0.00095 -0.00098 -0.00113 -0.00115 -0.00100 -0.00102 -0.00008 -0.00019 -0.00006 -0.00016 0.00003 0.00004 0.00001 0.00002 0.00005 0.00013 0.00015 0.00024 0.00004 0.00012 0.00003 0.00011 0.00000 -0.00001 -0.00008 -0.00009 -0.00005 -0.00004 -0.00012 -0.00011 0.00032 0.00001 -0.00011 0.00002 0.00000 -0.00006 -0.00015 0.00011 0.00006 0.00004 0.00005 -0.00021 -0.00006 -0.00002 -0.00008 0.00020 -0.00007 -0.00003 0.00003 0.00011 -0.00013 0.00010 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00017 0.00003 0.00015 -0.00008 -0.00019 0.00010 0.00006 -0.00009 0.00006 -0.00004 -0.00028 0.00012 0.00022 -0.00013 0.00013 -0.00006 0.00011 -0.00006 -0.00016 0.00004 0.00007 0.00024 -0.00012 -0.00041 0.00017 0.00005 0.00006 -0.00010 -0.00001 -0.00013 0.00024 -0.00006 0.00003 -0.00003 -0.00005 0.00010 -0.00004 0.00000 0.00001 -0.00016 0.00015 -0.00014 0.00011 0.00006 0.00013 0.00000 -0.00017 -0.00011 0.00011 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00131 0.00114 0.00145 -0.00029 -0.00031 -0.00023 0.00061 0.00031 0.00044 0.00101 0.00120 0.00133 -0.00025 -0.00037 -0.00032 -0.00009 -0.00009 0.00034 0.00034 0.00189 0.00204 0.00193 0.00145 0.00160 0.00149 -0.00042 -0.00041 -0.00030 -0.00034 -0.00032 -0.00022 -0.00024 -0.00022 -0.00012 0.00238 0.00226 0.00237 0.00224 0.00212 0.00223 0.00196 0.00184 0.00195 -0.00071 -0.00088 -0.00088 -0.00061 -0.00079 -0.00079 -0.00083 -0.00101 -0.00101 -0.00082 -0.00078 -0.00075 -0.00079 -0.00075 -0.00072 -0.00084 -0.00079 -0.00076 -0.00012 -0.00012 -0.00004 -0.00004 -0.00021 -0.00021 -0.00088 -0.00090 -0.00102 -0.00104 -0.00089 -0.00091 -0.00008 -0.00018 -0.00006 -0.00016 0.00004 0.00006 0.00002 0.00004 0.00004 0.00012 0.00014 0.00021 0.00002 0.00011 0.00000 0.00009 0.00001 -0.00001 -0.00007 -0.00008 -0.00004 -0.00002 -0.00013 -0.00011 2.80444 1.91636 2.77029 1.88496 2.78389 1.88009 2.77307 1.91124 2.75933 1.87826 2.41183 2.57564 2.79123 1.93210 2.93133 2.91445 2.08852 2.93820 2.09093 2.90393 2.09834 2.93225 2.09563 2.08636 2.10125 2.88422 2.09144 2.08964 2.68253 2.67721 2.67039 2.07401 2.67067 2.07400 2.67327 2.07069 2.67181 2.07062 2.07055 1.82480 1.85719 1.86509 1.82779 1.85711 2.14304 2.08041 2.04501 1.89134 1.90411 1.82542 2.03202 1.89562 1.90416 1.89598 1.93890 1.84566 1.96224 1.91069 1.90663 1.88389 1.82548 1.90227 1.99466 1.93039 1.92215 1.92425 1.85171 1.89760 1.96126 1.91363 1.91367 1.92667 1.84384 1.93926 1.94470 1.90214 1.90703 2.17084 2.05681 2.05553 1.95608 1.91807 1.84738 1.92342 1.94240 1.87343 2.10903 2.09110 2.08280 2.09458 2.09651 2.09207 2.10373 2.08975 2.08970 2.10245 2.08667 2.09407 2.09463 2.09250 2.09603 2.08814 2.09796 2.09708 0.90427 -1.32408 2.92386 -0.60835 1.55872 -2.65785 0.73513 2.86570 -1.36225 2.17677 0.04890 -2.00810 -0.82142 -2.92595 1.29102 0.12725 -3.01880 3.07997 -0.06607 2.13880 -1.99944 0.01830 -0.81752 1.32743 -2.93801 0.93853 -1.21460 2.94611 3.09163 0.93850 -1.18397 -1.03490 3.09515 0.97268 -0.93243 -2.95503 1.14718 -3.07890 1.18168 -0.99929 1.05204 -0.97056 3.13166 -1.34029 0.72140 2.85427 0.78867 2.85036 -1.29996 2.91345 -1.30805 0.82482 0.95972 3.00276 -1.17469 3.01599 -1.22415 0.88159 -1.08187 0.96117 3.06691 -0.03399 3.11176 -2.13805 1.00769 2.01229 -1.12515 -0.69010 2.47643 -2.83202 0.33450 1.37487 -1.74180 -3.11217 0.03618 0.00461 -3.13022 3.10720 -0.03292 -0.00984 3.13323 0.00256 -3.14072 3.13741 -0.00586 0.00788 -3.14010 -3.13519 0.00002 -0.00457 3.14059 3.13871 0.00069 -0.00063 3.13739 -3.13582 0.00220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000017 0.008087 0.001898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.923221e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 14 15 15 16 16 17 17 18 18 19 19 20 8 27 9 28 10 32 11 33 12 34 13 13 14 29 9 10 21 11 22 12 23 13 24 25 26 15 30 31 16 17 18 35 19 36 20 37 20 38 39 1.4839 1.0141 1.466 0.9975 1.4732 0.9949 1.4675 1.0113 1.4601 0.9939 1.2763 1.3631 1.4771 1.0224 1.5512 1.5422 1.1052 1.5548 1.1065 1.5366 1.1105 1.5516 1.109 1.1041 1.1119 1.5263 1.1067 1.1058 1.4195 1.4167 1.4131 1.0975 1.4132 1.0975 1.4146 1.0958 1.4139 1.0957 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 9 10 11 12 13 13 14 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 12 4 4 4 9 9 13 5 5 5 10 10 25 6 6 7 7 7 7 15 15 30 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 27 28 32 33 34 14 29 29 9 10 21 10 21 21 8 11 22 11 22 22 8 12 23 12 23 23 9 13 24 13 24 24 10 25 26 25 26 26 7 11 11 15 30 31 30 31 31 16 17 17 18 35 35 19 36 36 20 37 37 20 38 38 19 39 39 104.5635 106.4074 106.8533 104.7296 106.4158 122.7815 119.1953 117.1755 108.3619 109.0997 104.6051 116.4193 108.5983 109.1072 108.6238 111.0938 105.7421 112.4314 109.484 109.2397 107.9346 104.5782 108.999 114.3089 110.5935 110.1279 110.2482 106.101 108.725 112.3796 109.6293 109.6489 110.3885 105.6462 111.1141 111.4173 108.9874 109.265 124.3792 117.8554 117.765 112.0829 109.8912 105.8433 110.1959 111.2912 107.3492 120.8444 119.8047 119.3357 120.0108 120.123 119.865 120.5345 119.7329 119.7325 120.4612 119.5559 119.9828 120.014 119.8916 120.0933 119.6414 120.2058 120.1524 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 28 28 28 32 32 32 33 33 33 34 34 34 14 14 29 29 13 13 13 29 29 29 1 1 1 10 10 10 21 21 21 1 1 1 9 9 9 21 21 21 2 2 2 8 8 8 22 22 22 3 3 3 8 8 8 23 23 23 4 4 9 9 24 24 7 7 30 30 31 31 14 14 17 17 14 14 16 16 15 15 35 35 15 15 36 36 16 16 37 37 17 17 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 10 21 8 11 22 8 12 23 9 13 24 10 25 26 6 11 6 11 15 30 31 15 30 31 2 11 22 2 11 22 2 11 22 3 12 23 3 12 23 3 12 23 4 13 24 4 13 24 4 13 24 5 25 26 5 25 26 5 25 26 6 7 6 7 6 7 16 17 16 17 16 17 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 19 39 19 39 18 39 18 51.7359 -75.9297 167.4418 -34.8396 89.3253 -152.2708 42.0847 164.1746 -78.0766 124.6617 2.7326 -115.1322 -47.0495 -167.6234 73.9884 7.2961 -172.9589 176.4496 -3.8053 122.4355 -114.6768 0.9379 -46.9234 75.9643 -168.421 53.7979 -69.5683 168.8171 177.1565 53.7903 -67.8243 -59.2819 177.3519 55.7373 -53.5604 -169.4406 65.593 -176.5361 67.5837 -57.3828 60.1655 -55.7147 179.3188 -76.7521 41.3838 163.588 45.2227 163.3587 -74.4371 166.9764 -74.8877 47.3166 55.0348 172.09 -67.2616 172.849 -70.0959 50.5525 -61.9387 55.1165 175.7649 -1.9408 178.2972 -122.4989 57.7391 115.308 -64.454 -39.4892 141.9404 -162.2044 19.2252 78.8252 -99.7452 -178.3095 2.0833 0.2675 -179.3397 178.0268 -1.8898 -0.5653 179.5182 0.1444 -179.9564 179.7527 -0.3482 0.4503 -179.9208 -179.6332 -0.0043 -0.2623 179.9431 179.8389 0.0444 -0.034 179.7607 -179.6621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.14219999999983 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11.003788 4.138060 4.949529 2.856759 4.799169 2.859368 2.454735 5.079911 6.352319 6.738658 9.116522 9.230298 3.184673 6.598136 0.000000 5.266764 2.495965 7.217609 4.808073 7.765421 3.716358 2.672635 4.792848 3.423644 6.034283 3.884882 6.365746 3.150930 2.776727 2.187091 1.097522 3.445347 2.178538 3.927796 3.446603 4.924482 3.351625 6.251716 4.671289 5.871914 6.362112 5.241409 3.257939 2.779570 3.812764 3.084760 7.176470 4.726640 8.264226 0.000000 9.039057 6.513497 10.507421 7.629046 10.110532 5.579295 4.026476 8.321742 6.784005 9.086659 6.519079 8.992278 5.221358 2.745159 2.180368 3.443166 1.097519 3.917941 2.177228 3.441186 8.646311 6.347360 9.006856 6.759561 8.081431 9.197412 8.758047 7.368132 4.211778 2.398397 3.305426 10.694316 7.309785 10.889434 4.353885 0.000000 7.060550 4.377919 8.891410 7.174502 9.426823 6.170286 4.981420 6.553185 5.445629 7.866903 6.254665 7.993782 5.642316 4.734195 3.443502 2.173752 3.916194 1.095766 3.439056 2.179726 6.301710 5.159699 8.317420 6.985135 7.568315 7.682678 7.281800 4.977248 4.851256 5.579011 5.108608 8.864067 7.147248 9.907141 2.500151 5.013696 0.000000 10.189549 7.441838 11.722040 9.305771 11.439914 7.445564 5.826862 9.447476 7.999768 10.396773 8.159679 10.213174 7.016127 4.723115 3.447818 3.926022 2.177463 3.439883 1.095727 2.180191 9.499569 7.465318 10.548819 8.528473 9.391074 10.158762 10.112972 8.273605 5.798446 4.735972 5.250408 11.893675 9.067045 12.186381 5.023512 2.503633 4.347143 0.000000 9.380549 6.619210 11.038371 9.130237 11.149909 7.682856 6.192514 8.728688 7.476448 9.892707 8.062563 9.794637 7.184767 5.461782 3.935977 3.446994 3.442250 2.182060 2.180798 1.095694 8.531489 6.998160 10.268353 8.626271 9.180679 9.513169 9.515436 7.332057 6.050261 5.934008 5.936727 11.120848 9.009313 11.765352 4.350201 4.346649 2.513488 2.513649 0.000000 0.5923260 0.1424594 0.1353456 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 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 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= 64023 LenC2= 10699 LenP2D= 33807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.84D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1011.10140211731 -1010.96938172222 0.132020395091 -1011.41447402323 -0.445092301006 -1011.33569316475 0.078780858475 -1011.52455870908 -0.188865544324 -1011.55376331172 -0.029204602642 -1011.55440989542 -0.000646583697 -1011.55461122499 -0.000201329571 -1011.55461611114 -0.000004886149 -1011.55461368736 0.000002423775 -1011.55461336405 0.000000323316 -1011.55461429689 -0.000000932847 -1011.55461437316 -0.000000076270 -1011.55461443206 -0.000000058900 -1011.55461443478 -0.000000002719 -1011.55461443487 -0.000000000085 -1011.55461443487 -0.000000000005 -1011.55461443 17 1.008304766416e+03 -5.614217387131e+03 1.971956422002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 498073600 MDV= 93422724 LenX= 93422724 LenY= 93365639 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48205642e-01 2.35020372e+00 1.18340364e-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 8 8 8 8 8 8 7 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 -0.027338703 -0.006004106 0.002270305 0.015074673 -0.024597307 -0.002185417 -0.013103183 0.001216024 -0.027595119 -0.011658594 -0.011160909 -0.012394891 -0.003840913 0.009488392 0.029862631 0.025591349 -0.036358348 0.010177806 -0.016039176 -0.005601135 0.002931933 -0.010691114 -0.009882583 0.010275332 -0.004658731 0.015595770 0.007342651 0.013575144 -0.006738572 -0.006288985 -0.007855473 0.000182695 -0.005629128 0.014590612 -0.006392226 -0.006762439 -0.006495968 0.038198563 -0.008680260 0.008476021 0.002105416 0.009522936 -0.007572429 -0.001397467 0.016704017 0.005335160 -0.014141893 -0.003198972 0.001734713 0.011596200 -0.003618117 0.004040606 -0.009517494 -0.005019480 0.002038552 0.011928610 -0.005120383 0.008286598 0.001369600 -0.010324596 0.004424920 0.018200001 -0.006047522 0.000721553 0.012748802 0.008647335 0.010956542 -0.002399751 0.009932369 -0.003565680 0.016134322 0.005360930 0.004856744 0.002474989 0.005417025 0.004565165 0.000388408 -0.012959437 0.013684493 -0.010715488 -0.005837768 0.003110160 0.008670843 -0.015791307 -0.003103448 0.002970424 -0.002214457 0.001609774 0.005648767 0.003972611 -0.001415485 -0.005995984 0.001286826 -0.014905195 -0.002457696 0.010396445 0.003673205 -0.013299163 0.011696329 -0.016165703 0.005146234 -0.004278268 -0.004175850 -0.004281056 0.003814346 -0.002915661 0.005352255 0.004668144 0.002573542 -0.005407732 -0.002662744 0.002095060 0.006224958 -0.002522209 0.004486722 0.000707637 -0.005148473 0.038198563 0.010939554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1011.63469155210 -1011.63470412806 -0.000012575966 -1011.63470371067 0.000000417388 -1011.63470429909 -0.000000588416 -1011.63470430250 -0.000000003414 -1011.63470430940 -0.000000006896 -1011.63470430994 -0.000000000543 -1011.63470430998 -0.000000000035 -1011.63470430996 0.000000000014 -1011.63470431 9 1.006905224200e+03 -5.573770989229e+03 1.951871433128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 498073600 MDV= 93422724 LenX= 93422724 LenY= 93365639 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.791915 -18.780793 -18.773972 -18.771688 -18.767498 -18.753857 -14.060316 -10.032655 -9.992503 -9.988571 -9.974914 -9.963766 -9.957179 -9.952492 -9.928758 -9.916935 -9.916348 -9.914764 -9.914015 -9.910221 -0.995624 -0.968330 -0.947922 -0.945020 -0.928043 -0.913676 -0.879791 -0.786760 -0.740656 -0.716918 -0.690343 -0.682672 -0.651808 -0.627047 -0.588185 -0.565789 -0.555192 -0.553038 -0.545217 -0.524902 -0.485129 -0.476249 -0.474035 -0.463770 -0.456015 -0.449382 -0.444323 -0.425417 -0.422529 -0.410691 -0.408224 -0.393874 -0.388697 -0.383478 -0.379359 -0.371324 -0.370285 -0.360045 -0.352260 -0.343719 -0.329154 -0.323745 -0.313262 -0.306892 -0.296095 -0.287861 -0.282489 -0.269386 -0.255776 -0.254105 -0.249766 -0.238556 -0.235236 -0.228734 -0.226272 -0.215028 -0.055739 -0.049000 -0.045694 0.005386 0.022405 0.029514 0.050746 0.074775 0.078741 0.079429 0.088249 0.090717 0.095001 0.097954 0.099349 0.114244 0.125246 0.125831 0.129345 0.132404 0.137058 0.142575 0.146775 0.149219 0.152876 0.163562 0.164983 0.170622 0.181119 0.187967 0.196879 0.198395 0.209528 0.216490 0.224886 0.232506 0.242679 0.249350 0.259524 0.263901 0.270873 0.280583 0.288729 0.298043 0.312325 0.318640 0.322016 0.325499 0.337609 0.341391 0.346072 0.353643 0.357929 0.367048 0.369809 0.375968 0.381430 0.384929 0.390598 0.395763 0.408333 0.415061 0.419419 0.423538 0.430219 0.434745 0.447201 0.453350 0.464617 0.473660 0.475041 0.492952 0.495597 0.498917 0.524996 0.562445 0.583152 0.592194 0.601071 0.611837 0.619109 0.626102 0.638095 0.646010 0.661022 0.664815 0.673469 0.689157 0.709775 0.723901 0.733037 0.750934 0.767916 0.795043 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13236 0.85946 0.94139 0.93203 1.29043 0.98084 1.16233 0.52861 0.27045 0.36935 1.13233 0.85946 0.94130 0.92611 1.13959 1.09389 1.20806 0.41702 0.29822 0.43734 1.13232 0.85951 0.93933 0.92510 1.09749 1.08881 1.25718 0.39255 0.32717 0.46762 1.13228 0.85957 0.93311 0.92415 1.16811 0.99569 1.29250 0.43101 0.26154 0.51768 1.13235 0.85949 0.94720 0.90552 0.95828 1.23900 1.24035 0.20936 0.48229 0.46941 1.13252 0.85921 0.96970 0.87282 1.26299 1.04692 1.06785 0.44918 0.24990 0.38530 1.15915 0.83116 0.82615 0.70569 0.96867 0.99914 1.14725 0.11955 0.15009 0.43329 1.17445 0.81398 0.73859 0.59593 0.87122 0.72704 0.94850 0.09339 0.02947 0.24523 1.17444 0.81407 0.74034 0.55989 0.83809 0.88860 0.82197 0.08345 0.19037 0.00440 1.17443 0.81406 0.74416 0.54421 0.75236 0.90404 0.89765 0.04699 0.10957 0.12026 1.17441 0.81396 0.73622 0.61950 0.85509 0.78934 0.91610 0.12542 0.08304 0.11144 1.17439 0.81423 0.74393 0.59692 0.79999 0.86257 0.93022 0.10749 0.08846 0.19303 1.17452 0.81405 0.78891 0.24219 0.89609 0.83468 0.75530 0.08835 0.04364 0.13091 1.17427 0.81418 0.72931 0.70321 0.74980 0.98567 0.92030 0.04760 0.23005 0.14339 1.17440 0.81404 0.75543 0.39314 0.88183 0.80219 0.89879 -0.08508 0.11218 -0.20923 1.17438 0.81399 0.75060 0.58512 0.91638 0.79120 0.90631 0.22312 0.22944 0.01587 1.17439 0.81407 0.75115 0.55506 0.88266 0.79677 0.93354 0.11546 0.21376 0.19787 1.17442 0.81413 0.75659 0.52455 0.87875 0.78405 0.93871 0.02735 0.18640 0.14222 1.17442 0.81416 0.75612 0.52161 0.89770 0.79314 0.91180 0.16835 0.22390 -0.04249 1.17443 0.81417 0.75612 0.53170 0.88655 0.78853 0.92574 0.09517 0.19426 0.07481 0.51368 0.21234 0.51744 0.25784 0.51574 0.22603 0.51150 0.23425 0.51765 0.28578 0.51210 0.29070 0.45301 0.16841 0.47137 0.15961 0.49409 0.19260 0.51292 0.25290 0.50317 0.22368 0.47168 0.15591 0.44965 0.15294 0.47729 0.15686 0.50875 0.19253 0.51601 0.25184 0.51555 0.25211 0.51587 0.25510 0.51558 0.25287 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 O O O O O O N 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 -0.467262 -0.453323 -0.487100 -0.515648 -0.443249 -0.296396 -0.340154 -0.237783 -0.115625 -0.107738 -0.224517 -0.311237 0.231357 -0.497779 0.462309 -0.406417 -0.434740 -0.227181 -0.218691 -0.241480 0.273980 0.224716 0.258225 0.254250 0.196574 0.197202 0.378579 0.369021 0.313306 0.234174 0.273149 0.372417 0.397415 0.365848 0.298723 0.232150 0.232340 0.229032 0.231553 0.00000 1.43093067e+00 5.03442875e-01 1.80868954e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6371 1.2796 0.0460 3.8559 -128.7121 -127.6285 -118.0664 15.5890 3.1326 1.6640 -3.9098 -2.8262 6.7360 15.5890 3.1326 1.6640 172.3684 -73.9304 -24.2205 38.5160 -33.4043 -16.3350 44.4195 0.7427 -16.9546 20.0947 -8188.1998 -1262.1153 -1133.0753 356.2389 3.0177 -0.9165 100.0067 -73.5671 127.5645 -1727.8783 -1507.7925 -413.9538 -45.3003 23.6813 -19.3070 0 -1011.6347043 3.291E-9 2.753E-5 -2.9068039,-2.101221,5.0080249,11.5900478,2.328987,1.2371152 C01 [X(C13H19N1O6)] 1.4309307 0.5034429 0.0180869 @ -0.000022499 -0.000024065 -0.000102854 0.000049391 0.000042869 0.000024533 0.000015341 -0.000082329 -0.000034752 0.000008972 0.000037976 -0.000013898 0.000004486 0.000026161 0.000032392 -0.000002500 -0.000048438 0.000003796 -0.000030799 -0.000048933 0.000013999 0.000052060 0.000069002 0.000038862 0.000002686 -0.000031549 -0.000055392 -0.000047479 -0.000020337 0.000022113 -0.000060821 0.000000536 -0.000029030 0.000018906 0.000013906 -0.000012079 0.000058858 0.000102686 0.000002689 -0.000036001 0.000006356 0.000004707 0.000029482 0.000023429 0.000013789 0.000000720 -0.000009344 -0.000010459 -0.000011139 0.000005998 -0.000006017 0.000000817 -0.000002887 0.000000773 0.000001520 0.000009640 -0.000002324 0.000004346 0.000003955 0.000006548 -0.000003511 -0.000013663 0.000015064 0.000019012 -0.000009455 0.000007003 0.000011971 0.000016244 -0.000024616 -0.000000191 -0.000031127 0.000004024 -0.000014746 0.000010551 0.000006202 0.000004133 -0.000011605 -0.000001922 -0.000023570 -0.000028525 0.000041595 -0.000037424 0.000004655 0.000008313 0.000010434 -0.000013655 -0.000018383 0.000000520 -0.000028348 0.000014266 -0.000003505 0.000006286 -0.000007613 -0.000028836 0.000038582 0.000033724 0.000020765 -0.000001195 0.000030807 0.000003111 -0.000013584 -0.000023755 0.000005102 -0.000001569 0.000004143 -0.000000327 -0.000002739 0.000001534 0.000001660 0.000005603 0.000003186 0.000000144 -0.000002817 0.000005177 -0.000001093 0.000001731 0.000003854 266.14219999999983 AuxInfo=1/0/N:20,18,19,16,17,14,12,15,10,8,9,11,13,7,5,3,1,2,4,6/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,13.3,20.1/rA:39OOOOOO1NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s6s7s11;s7;s14;s15;s15;s16;s17;s18s19;s8;s9;s10;s11;s12;s12;s1;s2;s7;s14;s14;s3;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000226313 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H19NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.14219999999983 0 1 AuxInfo=1/0/N:20,18,19,16,17,14,12,15,10,8,9,11,13,7,5,3,1,2,4,6/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,13.3,20.1/rA:39OOOOOO1NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s6s7s11;s7;s14;s15;s15;s16;s17;s18s19;s8;s9;s10;s11;s12;s12;s1;s2;s7;s14;s14;s3;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1717.inp" -scrdir="/scratch/" chk=000226313-Freq.chk nprocshared=4 mem=3GB #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 000226313 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000203 0.000061 0.079078 0.027731 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.509633e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1603.3596233356 238 556 238 76 76 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 0 266.14219999999983 AuxInfo=1/0/N:20,18,19,16,17,14,12,15,10,8,9,11,13,7,5,3,1,2,4,6/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,13.3,20.1/rA:39OOOOOO1NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s6s7s11;s7;s14;s15;s15;s16;s17;s18s19;s8;s9;s10;s11;s12;s12;s1;s2;s7;s14;s14;s3;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.790476 0.000000 2.784409 4.880934 0.000000 2.636175 3.100543 4.316754 0.000000 4.906930 5.977582 2.739908 5.403404 0.000000 4.749393 3.537151 6.685806 2.570761 7.304762 0.000000 5.250536 3.259296 6.677500 3.683656 6.628494 2.334838 0.000000 1.483881 2.451144 2.438774 2.866665 3.853436 4.744585 4.581017 0.000000 2.461397 1.466034 3.872476 2.480035 4.616249 3.548360 3.064519 1.551234 0.000000 2.465301 3.871734 1.473171 3.322349 2.461022 5.472436 5.259020 1.542154 2.629326 0.000000 3.075419 2.491491 4.429478 1.467529 4.929770 2.426293 2.497212 2.581578 1.554845 3.104935 0.000000 3.855519 4.573588 2.381398 4.487666 1.460145 6.258662 5.484695 2.586604 3.258080 1.536638 3.840036 0.000000 4.317104 2.851441 5.967505 2.413334 6.318629 1.276255 1.363084 3.943442 2.581123 4.632550 1.551626 5.211822 0.000000 6.521010 4.266088 8.127403 4.901674 8.067988 2.893312 1.477085 5.953034 4.410334 6.722709 3.890834 6.922869 2.493998 0.000000 6.999694 4.382332 8.674608 5.871189 8.670531 4.064213 2.491246 6.367810 4.840082 7.319316 4.786789 7.412220 3.581913 1.526254 0.000000 6.329348 3.558935 8.151969 5.714483 8.452968 4.307707 2.945596 5.758751 4.340834 6.912799 4.692774 7.084320 3.765927 2.562447 1.419528 0.000000 8.392010 5.747222 9.962975 7.239810 9.748765 5.322164 3.714125 7.694201 6.176149 8.588190 6.120162 8.537009 4.894288 2.546783 1.416734 2.448012 0.000000 7.250216 4.470420 9.037993 6.977888 9.357979 5.681808 4.320435 6.667089 5.383189 7.885226 5.967012 7.961294 5.154678 3.857631 2.453274 1.413112 2.820437 0.000000 9.107143 6.353193 10.701891 8.274193 10.546666 6.485260 4.880286 8.397372 6.950491 9.390913 7.146059 9.281043 6.030251 3.850911 2.457410 2.830305 1.413247 2.445122 0.000000 8.604437 5.818764 10.284645 8.163675 10.370050 6.639544 5.127351 7.947670 6.614594 9.079255 7.083844 9.023307 6.141132 4.366127 2.840283 2.454573 2.448529 1.414637 1.413871 0.000000 2.061684 2.677045 2.675228 3.913458 4.106296 5.587433 5.182260 1.105235 2.172896 2.171552 3.522177 2.799631 4.736187 6.477878 6.653164 5.864533 7.924692 6.567162 8.459667 7.857770 0.000000 3.413936 2.062442 4.265187 3.417837 4.417505 4.113084 2.937704 2.185299 1.106454 2.949831 2.185309 3.020569 2.944399 4.256636 4.527914 4.082391 5.745670 5.035633 6.461129 6.159732 2.473975 0.000000 2.773126 4.200623 2.113881 2.763226 2.740495 5.007354 5.063394 2.194551 2.886784 1.110460 2.761094 2.183750 4.288195 6.527385 7.338721 7.110287 8.615071 8.219440 9.553156 9.379569 3.099534 3.331560 0.000000 3.686026 3.424903 4.321097 2.104373 4.256138 3.118690 2.830233 2.947921 2.192229 2.920089 1.108977 3.368601 2.189653 4.262695 5.261835 5.350544 6.486566 6.623325 7.573343 7.635321 3.898215 2.440500 2.386977 0.000000 4.313868 4.435142 3.366138 4.385794 2.054387 5.771623 4.717908 2.945636 3.060405 2.195267 3.451318 1.104055 4.635115 6.119868 6.646215 6.475955 7.699648 7.403042 8.498178 8.367411 3.283224 2.574917 2.511783 2.821308 0.000000 4.074075 4.608314 2.669970 5.170287 2.130293 6.845220 5.909299 2.760492 3.514937 2.170140 4.461178 1.111937 5.756922 7.287360 7.558162 7.065616 8.644816 7.770822 9.233615 8.837839 2.514413 3.143981 3.095167 4.174926 1.807050 0.000000 1.014089 2.929648 3.253751 1.748435 5.138787 4.026260 4.869329 1.996759 2.510589 2.724840 2.569595 4.171264 3.761099 6.121554 6.790485 6.284814 8.198037 7.345096 9.036899 8.664378 2.868286 3.568193 2.617209 3.214840 4.471085 4.612847 0.000000 2.205125 0.997469 4.675291 3.012703 6.212368 3.831574 4.068669 2.408197 1.992564 3.903511 2.882919 4.867284 3.403257 5.048791 5.219408 4.352612 6.596824 5.192219 7.178812 6.578241 2.631926 2.836870 4.231744 3.873115 4.926189 4.902083 2.409814 0.000000 5.219982 3.221787 6.327411 4.025644 6.026592 3.232947 1.022433 4.293223 2.820577 4.887115 2.629934 4.862724 2.064701 2.146307 2.722110 3.012358 3.836351 4.243229 4.867474 5.036720 4.769210 2.340174 4.837132 2.759832 4.024982 5.199511 4.998182 4.141065 0.000000 7.354634 5.240177 8.731094 5.556511 8.369105 3.557754 2.125804 6.698511 5.181522 7.284866 4.515563 7.345235 3.179459 1.106738 2.172699 3.453136 2.646508 4.615355 4.052093 4.859074 7.264927 4.920635 7.006658 4.650663 6.440566 7.778911 6.911234 6.045695 2.614654 0.000000 6.563532 4.448618 8.423224 4.769792 8.628532 2.389814 2.072773 6.238435 4.745530 7.075722 4.057064 7.487055 2.518406 1.105792 2.185836 3.018659 3.151001 4.300804 4.396340 4.863247 6.840005 4.835287 6.793606 4.575066 6.769120 7.905053 6.055690 5.066937 2.983115 1.782560 0.000000 2.228652 4.727688 0.994927 4.084183 3.711734 6.530805 6.813776 2.446966 3.935492 2.002497 4.468568 3.233998 5.965437 8.222212 8.770001 8.177407 10.111384 9.064622 10.842633 10.370948 2.723909 4.544175 2.470566 4.566649 4.130905 3.473813 2.735778 4.327056 6.586084 8.907478 8.400159 0.000000 3.410278 3.429631 5.312444 1.011325 6.366647 1.867729 3.578557 3.762628 3.134920 4.327951 1.982708 5.445636 2.215871 4.568722 5.625733 5.574702 6.971029 6.880136 8.053409 8.017237 4.751857 4.035120 3.747844 2.694724 5.249195 6.115494 2.493942 3.342819 4.159233 5.227781 4.226858 5.022481 0.000000 4.776268 6.268020 2.221450 5.604331 0.993911 7.734874 7.279477 3.944478 4.983331 2.508811 5.356587 1.984981 6.833560 8.742903 9.341985 9.030869 10.480705 9.920031 11.258969 11.003788 4.138061 4.949529 2.856759 4.799169 2.859368 2.454736 5.079912 6.352319 6.738658 9.116523 9.230299 3.184673 6.598136 0.000000 5.266764 2.495964 7.217608 4.808072 7.765421 3.716359 2.672635 4.792847 3.423643 6.034283 3.884882 6.365745 3.150929 2.776727 2.187091 1.097522 3.445347 2.178539 3.927797 3.446603 4.924481 3.351625 6.251715 4.671289 5.871913 6.362112 5.241408 3.257939 2.779570 3.812764 3.084761 7.176470 4.726640 8.264226 0.000000 9.039056 6.513496 10.507420 7.629045 10.110532 5.579295 4.026476 8.321741 6.784005 9.086659 6.519078 8.992277 5.221357 2.745158 2.180367 3.443165 1.097518 3.917941 2.177227 3.441185 8.646310 6.347360 9.006856 6.759560 8.081430 9.197412 8.758046 7.368131 4.211778 2.398397 3.305426 10.694316 7.309785 10.889434 4.353884 0.000000 7.060550 4.377918 8.891409 7.174502 9.426823 6.170286 4.981421 6.553184 5.445629 7.866903 6.254665 7.993782 5.642316 4.734195 3.443501 2.173752 3.916194 1.095765 3.439056 2.179725 6.301710 5.159699 8.317420 6.985135 7.568315 7.682678 7.281800 4.977248 4.851256 5.579011 5.108608 8.864068 7.147249 9.907141 2.500152 5.013695 0.000000 10.189550 7.441837 11.722040 9.305771 11.439915 7.445565 5.826863 9.447476 7.999769 10.396773 8.159678 10.213175 7.016126 4.723115 3.447818 3.926022 2.177462 3.439884 1.095727 2.180191 9.499568 7.465318 10.548819 8.528474 9.391074 10.158762 10.112971 8.273605 5.798446 4.735972 5.250408 11.893675 9.067046 12.186381 5.023512 2.503633 4.347143 0.000000 9.380549 6.619210 11.038370 9.130236 11.149909 7.682856 6.192514 8.728688 7.476448 9.892707 8.062563 9.794637 7.184766 5.461782 3.935977 3.446993 3.442250 2.182060 2.180797 1.095694 8.531489 6.998160 10.268353 8.626271 9.180679 9.513169 9.515436 7.332057 6.050261 5.934008 5.936727 11.120849 9.009313 11.765352 4.350201 4.346648 2.513488 2.513649 0.000000 C13H19NO6 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 0 266.14219999999983 AuxInfo=1/0/N:20,18,19,16,17,14,12,15,10,8,9,11,13,7,5,3,1,2,4,6/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,13.3,20.1/rA:39OOOOOO1NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s8;s4s9;s5s10;s6s7s11;s7;s14;s15;s15;s16;s17;s18s19;s8;s9;s10;s11;s12;s12;s1;s2;s7;s14;s14;s3;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5923260 0.1424594 0.1353456 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= 64023 LenC2= 10699 LenP2D= 33807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.84D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 229 229 229 229 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1011.26010425361 -1011.17119389400 0.088910359614 -1011.50869622557 -0.337502331573 -1011.38458302348 0.124113202092 -1011.59693931847 -0.212356294986 -1011.63406000797 -0.037120689506 -1011.63446119443 -0.000401186453 -1011.63465883057 -0.000197636140 -1011.63466472219 -0.000005891619 -1011.63471441926 -0.000049697070 -1011.63471570420 -0.000001284947 -1011.63471574151 -0.000000037307 -1011.63471754125 -0.000001799742 -1011.63471770091 -0.000000159655 -1011.63471770479 -0.000000003879 -1011.63471770499 -0.000000000206 -1011.63471770498 0.000000000008 -1011.63471770502 -0.000000000033 -1011.63471771 18 1.006905140711e+03 -5.573770866739e+03 1.951871384987e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 2.48D+02 6.81D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 7.33D+01 1.65D+00. 117 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.80D-01 3.85D-02. 117 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 4.82D-05 4.75D-04. 77 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.15D-08 1.46D-05. 5 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.37D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 8.12D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 553 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.735 -18.575 146.024 -13.437 -9.956 141.881 312.016 -41.895 269.686 -37.149 -17.636 267.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3969.200S 2018-01-12T04:08:02.000+01:00 -18.79192 -18.78079 -18.77398 -18.77169 -18.76750 -18.75385 -14.06032 -10.03266 -9.99251 -9.98858 -9.97492 -9.96377 -9.95718 -9.95249 -9.92876 -9.91693 -9.91635 -9.91476 -9.91401 -9.91021 -0.99563 -0.96833 -0.94792 -0.94502 -0.92804 -0.91367 -0.87979 -0.78675 -0.74066 -0.71692 -0.69034 -0.68267 -0.65181 -0.62705 -0.58819 -0.56579 -0.55519 -0.55304 -0.54522 -0.52490 -0.48513 -0.47625 -0.47403 -0.46378 -0.45601 -0.44938 -0.44432 -0.42542 -0.42253 -0.41069 -0.40823 -0.39388 -0.38870 -0.38348 -0.37936 -0.37133 -0.37028 -0.36005 -0.35226 -0.34372 -0.32916 -0.32375 -0.31326 -0.30689 -0.29610 -0.28786 -0.28249 -0.26939 -0.25578 -0.25410 -0.24977 -0.23856 -0.23523 -0.22873 -0.22627 -0.21503 -0.05575 -0.04900 -0.04570 0.00537 0.02240 0.02952 0.05074 0.07477 0.07874 0.07943 0.08825 0.09071 0.09500 0.09795 0.09935 0.11424 0.12525 0.12582 0.12935 0.13240 0.13706 0.14257 0.14674 0.14921 0.15288 0.16356 0.16496 0.17061 0.18111 0.18796 0.19688 0.19839 0.20952 0.21649 0.22487 0.23250 0.24266 0.24936 0.25953 0.26389 0.27087 0.28059 0.28871 0.29805 0.31233 0.31863 0.32203 0.32549 0.33761 0.34138 0.34607 0.35363 0.35793 0.36705 0.36980 0.37596 0.38143 0.38493 0.39064 0.39574 0.40834 0.41505 0.41942 0.42352 0.43021 0.43473 0.44719 0.45335 0.46463 0.47366 0.47502 0.49295 0.49559 0.49893 0.52495 0.56244 0.58316 0.59219 0.60108 0.61183 0.61910 0.62611 0.63809 0.64602 0.66105 0.66482 0.67348 0.68916 0.70979 0.72390 0.73303 0.75093 0.76790 0.79503 0.80054 0.80599 0.81795 0.84347 0.85311 0.86873 0.87299 0.88743 0.90263 0.90939 0.91328 0.92443 0.93558 0.94878 0.95440 0.97296 0.97887 0.98887 1.00049 1.00482 1.01681 1.02536 1.03039 1.06293 1.07279 1.08625 1.09307 1.11107 1.12145 1.14369 1.14742 1.18821 1.18965 1.20607 1.27309 1.27496 1.29844 1.32221 1.39693 1.40502 1.44544 1.51493 1.64324 1.64769 1.67695 1.70516 1.73577 1.79159 22.29770 22.36603 22.45440 22.51775 22.53324 22.54939 22.58663 22.60366 22.61194 22.62141 22.64731 22.67841 22.77176 31.46068 41.47802 41.48447 41.49158 41.52262 41.53073 41.54143 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 O O O O O O N 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 -0.467240 -0.453249 -0.487061 -0.515621 -0.443273 -0.296346 -0.340111 -0.237684 -0.115911 -0.107988 -0.224544 -0.311036 0.231265 -0.497779 0.462205 -0.406389 -0.434787 -0.227237 -0.218609 -0.241536 0.273991 0.224799 0.258288 0.254275 0.196536 0.197146 0.378600 0.369035 0.313312 0.234202 0.273163 0.372422 0.397418 0.365849 0.298787 0.232186 0.232356 0.229005 0.231561 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 O O O O O O N C C C C C C C C C C C C C -0.088639 -0.084215 -0.114639 -0.118203 -0.077424 -0.296346 -0.026799 0.036308 0.108889 0.150300 0.029730 0.082646 0.231265 0.009586 0.462205 -0.107603 -0.202601 0.005119 0.010396 -0.009974 0.00000 1.44834730e+00 -3.41453673e-01 -2.94929238e-01 2.08734726e+02 -1.85752657e+01 1.46023555e+02 -1.34367085e+01 -9.95561170e+00 1.41880618e+02 -10.7263 -3.9897 -0.0004 -0.0001 0.0006 5.0734 19.0968 33.3409 36.1988 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 18.8209 33.1694 36.1411 49.9882 54.9604 79.1404 86.1656 115.2724 127.2225 135.3386 183.3357 202.6492 211.5468 243.6233 263.4080 276.3959 287.5372 317.2242 336.8799 391.4138 407.2071 410.4787 437.9563 460.2419 473.2321 499.2681 511.5753 520.0249 528.4363 564.2798 577.9112 598.9072 615.1299 620.0230 668.6738 709.9581 741.9780 758.7512 772.4204 805.3359 812.8504 853.1125 855.4035 865.4018 886.3118 907.9639 931.7583 975.6623 987.2158 989.6230 992.7404 1004.3473 1013.3078 1024.9205 1028.1680 1037.9745 1052.4991 1062.2350 1082.5276 1094.4128 1099.8932 1165.7251 1174.3410 1191.8696 1196.2241 1210.2505 1228.7579 1232.4711 1236.9630 1247.6692 1256.2816 1270.4932 1297.3163 1314.9155 1318.7967 1331.4118 1348.9506 1355.2521 1363.8535 1369.6872 1378.5887 1386.4062 1393.9042 1442.0507 1447.9842 1460.3051 1473.0137 1488.2018 1513.8006 1594.0412 1614.9605 1627.2656 2950.0047 2971.2119 2982.0484 2994.7879 3018.1555 3044.0850 3050.9704 3057.8804 3115.8304 3119.3059 3133.2093 3146.3065 3163.9707 3173.5577 3236.3356 3462.0768 3507.9103 3527.9830 3538.4680 6.0451 4.9612 5.1775 6.2834 4.4095 3.5794 7.6028 4.3487 5.2783 5.7786 4.8456 5.4614 3.6559 5.0683 5.2390 4.7264 4.4617 4.7658 5.1412 4.4288 2.8813 3.5020 4.1835 3.3940 1.1446 1.1571 1.2154 4.0808 4.4654 2.7828 2.3987 3.1591 6.3053 1.6639 1.2556 2.1476 2.5391 2.0283 3.8078 3.4920 3.5957 1.9344 1.4602 1.2506 3.8470 2.5227 1.5629 4.5454 2.6231 1.9185 4.3698 1.7488 2.1704 2.2088 2.1774 3.1782 2.9485 3.1518 3.0154 1.7553 3.4554 1.1698 1.0542 1.1624 1.1435 2.2580 1.2251 1.2863 1.2136 1.7273 1.4384 1.1603 1.3353 1.2863 1.4292 1.3738 1.2211 1.3909 1.2666 1.3123 1.4564 4.5404 1.3545 2.0892 1.1787 1.0913 1.1479 2.0168 1.9454 5.8934 5.8024 6.7296 1.0684 1.0821 1.0832 1.0607 1.0853 1.0859 1.1011 1.0965 1.0875 1.0896 1.0904 1.0955 1.1014 1.0662 1.0636 1.0649 1.0651 1.0651 1.0773 0.0013 0.0032 0.0040 0.0093 0.0078 0.0132 0.0333 0.0340 0.0503 0.0624 0.0960 0.1321 0.0964 0.1772 0.2142 0.2127 0.2173 0.2826 0.3438 0.3998 0.2815 0.3477 0.4728 0.4236 0.1510 0.1699 0.1874 0.6502 0.7347 0.5221 0.4720 0.6676 1.4057 0.3769 0.3308 0.6378 0.8236 0.6880 1.3385 1.3344 1.3998 0.8295 0.6295 0.5518 1.7805 1.2253 0.7995 2.5493 1.5062 1.1070 2.5374 1.0393 1.3130 1.3671 1.3562 2.0174 1.9244 2.0954 2.0819 1.2387 2.4629 0.9366 0.8566 0.9729 0.9641 1.9486 1.0898 1.1512 1.0940 1.5842 1.3376 1.1035 1.3241 1.3104 1.4646 1.4348 1.3092 1.5052 1.3881 1.4505 1.6307 5.1419 1.5506 2.5597 1.4561 1.3711 1.4675 2.6317 2.6266 8.8230 8.9162 10.4992 5.4783 5.6286 5.6752 5.6050 5.8250 5.9286 6.0391 6.0407 6.2205 6.2466 6.3068 6.3894 6.4959 6.3268 6.5633 7.5204 7.7219 7.8108 7.9474 0.0473 2.8654 0.0653 3.4557 1.7068 1.3801 3.6091 3.6810 1.8546 0.7344 1.3426 12.9203 2.3479 10.2169 9.5270 22.9821 12.3703 3.8440 3.2105 65.7660 0.2036 0.4605 6.9026 7.2447 25.4664 292.0733 94.5521 13.0036 12.0404 19.3376 32.0046 11.9199 1.6689 109.7852 34.3355 34.1874 13.4875 75.7761 13.8960 35.6667 15.9955 8.6726 329.9101 0.1898 19.3158 10.6448 11.1280 41.9015 4.4358 1.6017 100.7814 15.3170 16.8997 7.9573 14.1645 94.9182 19.7289 24.4691 76.1882 2.8156 14.5942 2.5914 0.2675 63.6157 2.3823 1.6404 32.1099 11.9786 6.6448 106.3994 24.5670 95.9369 6.7078 15.8193 15.7909 3.6684 4.7355 4.0069 124.6236 61.9530 125.3241 1.1118 18.3469 31.8042 157.6422 1.4436 29.9215 7.3518 140.0105 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