Gaussian 09 GINC-KIMIK2021 CBGUSER 000221564 EM64L-G09RevD.01 4-Dec-2017 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 174.13449999999995 0 1 AuxInfo=1/0/N:14,10,13,11,12,9,6,7,5,8,3,4,2,1/E:(4,5)/CRV:10.3,14.1/rA:39O1NCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s1s4;s7;s6;s2;s2;s8;s9;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3810.inp" -scrdir="/scratch/" chk=000221564.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221564 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 14 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 1 1 1 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 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 1.0078250 1.0078250 1.0078250 0 2 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 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 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 4 11 12 4 5 6 15 8 16 7 17 18 10 19 20 9 21 22 13 14 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.2068 1.5052 1.4941 1.4947 1.56 1.5393 1.5432 1.1206 1.5407 1.1233 1.5326 1.1088 1.112 1.5259 1.1066 1.1112 1.5353 1.1065 1.1077 1.5085 1.5272 1.1079 1.1078 1.0964 1.0964 1.0955 1.1045 1.0982 1.1026 1.1024 1.099 1.1041 1.0975 1.0956 1.1001 1.0956 1.0956 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 11 4 4 4 5 5 6 2 2 2 3 3 8 3 3 3 7 7 17 3 3 3 10 10 19 5 5 5 9 9 21 1 1 4 7 7 7 14 14 23 6 6 6 25 25 26 2 2 2 28 28 29 2 2 2 31 31 32 8 8 8 34 34 35 9 9 9 37 37 38 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 13 13 13 14 14 14 14 14 14 11 12 12 5 6 15 6 15 15 3 8 16 8 16 16 7 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 4 13 13 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 111.3747 110.473 109.7073 111.8825 110.3787 106.9263 111.0398 108.1187 108.3166 110.0887 109.6694 111.1112 110.0089 107.2538 108.6678 112.4067 110.2277 108.9923 110.6899 109.9873 104.2094 113.2094 110.4066 108.5084 110.3097 109.2367 104.8059 111.2145 110.0424 110.1205 109.7282 109.7394 105.8563 124.584 121.0536 114.3528 111.8142 109.7646 109.8062 109.8152 109.8117 105.644 111.5228 111.0085 112.0576 107.1898 107.3901 107.4265 108.7103 115.3712 109.0856 109.1703 105.9653 108.1301 108.4212 115.135 109.2031 108.4912 106.7957 108.4797 111.4895 112.0501 110.8943 107.6767 107.1154 107.3767 111.5851 111.1095 111.5942 107.4388 107.4542 107.4379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 4 4 4 12 12 12 4 4 4 11 11 11 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 2 2 3 3 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 1 4 4 4 7 7 7 23 23 23 24 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 8 16 3 8 16 28 29 30 28 29 30 31 32 33 31 32 33 2 8 16 2 8 16 2 8 16 7 17 18 7 17 18 7 17 18 10 19 20 10 19 20 10 19 20 1 13 1 13 1 13 9 21 22 9 21 22 9 21 22 25 26 27 25 26 27 25 26 27 14 23 24 14 23 24 14 23 24 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 -168.9048 -47.7311 72.4264 68.9097 -169.9165 -49.759 69.1651 -53.8129 -175.7173 -168.2084 68.8137 -53.0908 -173.4862 64.8104 -57.4769 63.3542 -58.3492 179.3635 59.1845 -61.786 -179.8067 -176.6265 62.403 -55.6177 -59.0147 -179.9852 61.9941 -165.3534 70.6456 -43.1505 70.8281 -53.1729 -166.969 -47.867 -171.868 74.3359 67.8417 -56.3851 -170.7199 -167.4861 68.2871 -46.0477 -48.9102 -173.137 72.5281 -62.2209 118.8991 59.0009 -119.879 176.1442 -2.7358 -178.8446 59.3494 -56.971 -55.1004 -176.9064 66.7732 59.5179 -62.2881 -178.6085 59.7875 179.244 -60.64 -175.9329 -56.4764 63.6396 -61.2403 58.2162 178.3322 -179.9052 -57.7771 57.9422 -57.9165 64.2115 179.9309 58.0 -179.872 -64.1526 -116.9509 122.2821 2.3134 61.9727 -58.7943 -178.7629 60.1026 179.9841 -60.1296 -61.9964 57.885 177.7714 -177.7479 -57.8665 62.0199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 213 234 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= 9045 NPrTT= 44325 LenC2= 8488 LenP2D= 27692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.87D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00169 0.00256 0.00283 0.00303 0.00406 0.00411 0.00425 0.00475 0.00563 0.00729 0.00783 0.01989 0.02631 0.03332 0.03405 0.03464 0.03486 0.03695 0.04676 0.04762 0.04790 0.04808 0.04852 0.05040 0.05253 0.05405 0.05483 0.05555 0.05579 0.05784 0.06658 0.06770 0.06842 0.06954 0.07192 0.07330 0.07371 0.08319 0.08412 0.08439 0.08837 0.12239 0.12272 0.12290 0.12649 0.15519 0.15625 0.15882 0.15919 0.16000 0.16000 0.16000 0.16003 0.16005 0.16016 0.16027 0.16034 0.16056 0.16151 0.16328 0.17337 0.18051 0.18819 0.19451 0.21050 0.21761 0.21996 0.22504 0.22673 0.24492 0.25451 0.26605 0.28266 0.28903 0.29037 0.29267 0.29689 0.29801 0.30131 0.30710 0.31112 0.31499 0.31739 0.32256 0.32485 0.32654 0.32822 0.32832 0.32914 0.32974 0.33026 0.33102 0.33212 0.33348 0.33412 0.33438 0.33637 0.33749 0.33856 0.33937 0.34067 0.34108 0.34146 0.34169 0.34176 0.34263 0.34527 0.35290 0.37988 0.88442 RFO step: Lambda=-1.23560445D-07. 1 2 3 0.00192248 0.00000299 0.00000000 0.00000218 0.00000008 0.00000008 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 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 2.37726 2.81486 2.79612 2.79256 2.97280 2.93636 2.94011 2.09954 2.93613 2.12304 2.92285 2.09378 2.08998 2.92135 2.09495 2.09288 2.92155 2.10057 2.09900 2.88068 2.91747 2.09533 2.09574 2.09121 2.08925 2.08962 2.08423 2.11862 2.08645 2.08675 2.11764 2.08316 2.08972 2.09347 2.08104 2.09129 2.08939 2.09137 1.95848 1.98223 1.94126 1.95987 1.96371 1.84790 1.94851 1.88453 1.85120 1.96003 1.92442 1.91731 1.91912 1.87375 1.86621 1.97326 1.91060 1.89799 1.91299 1.91593 1.84889 2.00773 1.91679 1.87480 1.92483 1.88974 1.84168 1.96830 1.90784 1.92930 1.90293 1.89919 1.85254 2.13141 2.11771 2.03404 1.97344 1.90293 1.90312 1.91470 1.91351 1.85215 1.93132 1.93710 1.96303 1.87965 1.87333 1.87592 1.92159 1.97883 1.90688 1.89499 1.87532 1.88312 1.89617 1.98072 1.93556 1.88316 1.87559 1.88918 1.93703 1.91346 1.92563 1.85984 1.91638 1.91029 1.93753 1.94638 1.93782 1.88078 1.87754 1.88094 -3.08669 -0.93992 1.11253 0.97611 3.12288 -1.10786 1.05589 -1.07082 3.11149 -2.98517 1.17130 -0.92958 3.07973 0.98507 -1.14581 0.85039 -1.24426 2.90804 0.97170 -1.17805 3.08094 -3.09545 1.03798 -0.98621 -1.08090 3.05254 1.02834 -2.66278 1.48237 -0.53010 1.39625 -0.74178 -2.75426 -0.63208 -2.77011 1.50059 1.18087 -1.00265 -2.99722 -2.88023 1.21943 -0.77514 -0.83169 -3.01521 1.27340 -0.92697 2.22286 1.24352 -1.88982 -3.01072 0.13912 -3.08914 1.07425 -0.95873 -0.95244 -3.07224 1.17797 1.07144 -1.04836 -3.08133 0.98502 3.07084 -1.10998 -3.11883 -1.03301 1.06936 -1.11185 0.97396 3.07633 -3.11362 -0.97883 1.03617 -0.99104 1.14374 -3.12444 1.02229 -3.12612 -1.11111 -2.19796 2.03537 -0.06973 0.93545 -1.11440 3.06369 1.04561 -3.14005 -1.04213 -1.08259 1.01494 3.11286 -3.11000 -1.01247 1.08545 0.00009 0.00008 0.00001 0.00003 -0.00003 0.00000 0.00005 -0.00004 -0.00002 0.00000 0.00000 0.00004 0.00001 0.00004 0.00001 0.00000 0.00003 0.00002 0.00000 0.00004 0.00002 0.00001 0.00000 0.00003 0.00002 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 0.00004 0.00003 0.00003 0.00002 -0.00003 -0.00001 0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00004 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 0.00003 0.00009 0.00006 -0.00002 0.00006 -0.00003 -0.00012 0.00006 -0.00006 -0.00002 0.00006 0.00014 -0.00001 0.00001 0.00011 -0.00003 0.00000 0.00003 0.00007 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00004 0.00001 0.00005 -0.00002 0.00000 0.00001 0.00001 -0.00008 -0.00025 0.00004 -0.00002 -0.00014 0.00002 0.00014 0.00000 -0.00001 -0.00003 0.00005 -0.00003 0.00009 -0.00016 0.00009 0.00015 0.00000 0.00005 -0.00001 -0.00005 -0.00016 -0.00010 0.00010 0.00005 -0.00005 0.00009 -0.00008 -0.00001 -0.00008 0.00014 -0.00003 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0.00043 0.00038 0.00032 -0.00109 -0.00108 -0.00088 -0.00136 -0.00135 -0.00114 -0.00010 -0.00014 -0.00009 -0.00002 -0.00006 -0.00002 -0.00001 -0.00005 0.00000 0.00006 0.00024 0.00002 0.00008 0.00002 -0.00002 0.00009 -0.00008 -0.00005 -0.00003 0.00003 0.00010 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00007 -0.00001 0.00003 -0.00001 0.00001 0.00002 0.00006 0.00003 0.00007 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00007 0.00010 0.00006 0.00005 0.00004 -0.00002 0.00018 0.00019 -0.00014 0.00007 -0.00014 -0.00005 0.00016 0.00012 -0.00008 0.00017 0.00007 -0.00020 -0.00007 0.00010 0.00014 0.00000 0.00006 -0.00001 -0.00011 -0.00008 0.00000 0.00001 -0.00003 0.00000 -0.00003 0.00006 0.00000 0.00016 -0.00008 -0.00002 -0.00008 0.00001 0.00000 -0.00008 0.00008 -0.00001 -0.00006 0.00000 0.00005 -0.00001 0.00004 -0.00003 0.00003 -0.00011 0.00001 0.00007 0.00004 -0.00012 -0.00003 0.00009 0.00000 -0.00005 0.00011 -0.00008 0.00003 -0.00009 0.00005 0.00000 0.00008 0.00025 -0.00007 0.00001 -0.00003 0.00005 -0.00022 -0.00005 -0.00003 0.00005 0.00002 0.00004 -0.00003 0.00025 0.00007 0.00034 -0.00015 -0.00033 -0.00007 0.00028 0.00039 0.00021 0.00067 0.00078 0.00060 -0.00011 -0.00015 -0.00021 -0.00040 -0.00044 -0.00050 0.00069 0.00066 0.00068 0.00056 0.00054 0.00056 0.00066 0.00063 0.00065 -0.00063 -0.00071 -0.00064 -0.00057 -0.00064 -0.00058 -0.00078 -0.00086 -0.00080 0.00043 0.00042 0.00037 0.00026 0.00025 0.00020 0.00050 0.00049 0.00044 0.00090 0.00034 0.00079 0.00022 0.00066 0.00010 -0.00124 -0.00133 -0.00139 -0.00115 -0.00124 -0.00130 -0.00132 -0.00141 -0.00147 0.00043 0.00045 0.00044 0.00045 0.00046 0.00045 0.00050 0.00051 0.00050 -0.00044 -0.00043 -0.00042 -0.00025 -0.00024 -0.00023 -0.00029 -0.00028 -0.00027 -0.00221 -0.00228 -0.00196 -0.00165 -0.00172 -0.00140 0.00005 0.00002 0.00000 0.00010 0.00007 0.00005 0.00003 0.00001 -0.00002 0.00011 0.00026 0.00005 0.00017 0.00009 -0.00003 0.00015 -0.00012 -0.00017 0.00003 -0.00003 0.00009 0.00006 0.00014 0.00002 0.00000 0.00012 0.00004 -0.00002 0.00006 0.00006 0.00001 0.00000 0.00006 0.00004 0.00007 0.00007 0.00001 -0.00002 -0.00002 -0.00001 0.00005 0.00001 0.00013 0.00008 0.00006 0.00006 0.00004 -0.00010 -0.00007 0.00023 -0.00016 -0.00007 -0.00012 0.00010 0.00015 0.00011 -0.00011 0.00022 0.00004 -0.00011 -0.00022 0.00019 0.00029 0.00000 0.00011 -0.00003 -0.00017 -0.00024 -0.00009 0.00010 0.00001 -0.00005 0.00006 -0.00003 -0.00001 0.00008 0.00006 -0.00005 -0.00010 0.00002 -0.00008 -0.00006 0.00014 0.00005 -0.00014 0.00001 0.00002 0.00003 0.00002 -0.00009 0.00018 -0.00013 -0.00001 0.00004 0.00002 -0.00006 -0.00005 0.00008 -0.00004 -0.00013 0.00019 0.00000 -0.00009 -0.00008 0.00005 0.00001 0.00013 0.00051 -0.00009 -0.00004 -0.00015 0.00011 -0.00035 -0.00013 0.00002 0.00010 0.00000 0.00005 -0.00005 -0.00006 -0.00012 0.00027 -0.00024 -0.00030 0.00009 0.00091 0.00104 0.00077 0.00093 0.00106 0.00079 -0.00120 -0.00120 -0.00124 -0.00121 -0.00121 -0.00125 0.00048 0.00036 0.00032 0.00043 0.00030 0.00026 0.00046 0.00033 0.00029 -0.00087 -0.00104 -0.00081 -0.00072 -0.00089 -0.00067 -0.00101 -0.00118 -0.00095 -0.00001 0.00004 0.00002 -0.00020 -0.00015 -0.00017 0.00010 0.00016 0.00013 0.00135 0.00105 0.00129 0.00099 0.00107 0.00077 -0.00313 -0.00311 -0.00322 -0.00294 -0.00292 -0.00303 -0.00334 -0.00332 -0.00344 0.00069 0.00073 0.00079 0.00072 0.00075 0.00082 0.00069 0.00073 0.00079 0.00013 0.00009 0.00005 0.00019 0.00015 0.00011 0.00013 0.00009 0.00005 -0.00330 -0.00336 -0.00284 -0.00300 -0.00306 -0.00254 -0.00005 -0.00011 -0.00009 0.00008 0.00001 0.00003 0.00002 -0.00004 -0.00002 2.37737 2.81512 2.79617 2.79273 2.97288 2.93633 2.94026 2.09942 2.93596 2.12307 2.92282 2.09386 2.09004 2.92150 2.09496 2.09287 2.92167 2.10061 2.09898 2.88073 2.91752 2.09534 2.09574 2.09127 2.08929 2.08970 2.08430 2.11863 2.08643 2.08673 2.11763 2.08320 2.08972 2.09360 2.08112 2.09135 2.08945 2.09141 1.95838 1.98216 1.94150 1.95971 1.96364 1.84778 1.94861 1.88468 1.85131 1.95992 1.92464 1.91735 1.91901 1.87353 1.86640 1.97355 1.91060 1.89810 1.91297 1.91576 1.84865 2.00764 1.91690 1.87481 1.92478 1.88980 1.84165 1.96829 1.90792 1.92936 1.90287 1.89909 1.85256 2.13132 2.11765 2.03418 1.97349 1.90280 1.90313 1.91472 1.91354 1.85217 1.93122 1.93728 1.96290 1.87964 1.87337 1.87594 1.92153 1.97878 1.90695 1.89495 1.87519 1.88331 1.89617 1.98062 1.93548 1.88321 1.87560 1.88930 1.93754 1.91337 1.92558 1.85968 1.91650 1.90994 1.93741 1.94640 1.93792 1.88078 1.87759 1.88089 -3.08674 -0.94003 1.11280 0.97588 3.12259 -1.10777 1.05680 -1.06979 3.11225 -2.98424 1.17236 -0.92879 3.07852 0.98387 -1.14706 0.84918 -1.24547 2.90679 0.97218 -1.17769 3.08126 -3.09503 1.03828 -0.98595 -1.08044 3.05287 1.02863 -2.66364 1.48134 -0.53091 1.39553 -0.74268 -2.75493 -0.63309 -2.77129 1.49964 1.18086 -1.00260 -2.99721 -2.88043 1.21929 -0.77531 -0.83159 -3.01506 1.27353 -0.92562 2.22392 1.24481 -1.88883 -3.00965 0.13989 -3.09226 1.07114 -0.96195 -0.95538 -3.07516 1.17493 1.06810 -1.05168 -3.08477 0.98572 3.07157 -1.10918 -3.11811 -1.03226 1.07017 -1.11116 0.97469 3.07712 -3.11349 -0.97875 1.03622 -0.99085 1.14389 -3.12433 1.02242 -3.12602 -1.11106 -2.20126 2.03201 -0.07256 0.93245 -1.11747 3.06114 1.04556 -3.14016 -1.04222 -1.08251 1.01495 3.11290 -3.10998 -1.01251 1.08543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000018 0.008856 0.001922 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.819023e-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 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 4 11 12 4 5 6 15 8 16 7 17 18 10 19 20 9 21 22 13 14 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.258 1.4896 1.4796 1.4778 1.5731 1.5539 1.5558 1.111 1.5537 1.1235 1.5467 1.108 1.106 1.5459 1.1086 1.1075 1.546 1.1116 1.1107 1.5244 1.5439 1.1088 1.109 1.1066 1.1056 1.1058 1.1029 1.1211 1.1041 1.1043 1.1206 1.1024 1.1058 1.1078 1.1012 1.1067 1.1057 1.1067 -DE/DX = 0.0001|-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 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 4 4 11 4 4 4 5 5 6 2 2 2 3 3 8 3 3 3 7 7 17 3 3 3 10 10 19 5 5 5 9 9 21 1 1 4 7 7 7 14 14 23 6 6 6 25 25 26 2 2 2 28 28 29 2 2 2 31 31 32 8 8 8 34 34 35 9 9 9 37 37 38 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 13 13 13 14 14 14 14 14 14 11 12 12 5 6 15 6 15 15 3 8 16 8 16 16 7 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 4 13 13 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 112.2127 113.5735 111.2261 112.2923 112.5125 105.8771 111.6415 107.9755 106.0659 112.3012 110.2609 109.854 109.9576 107.3581 106.926 113.0594 109.4691 108.7468 109.6065 109.7744 105.9334 115.0344 109.8242 107.4179 110.2845 108.2743 105.5205 112.7751 109.3111 110.5407 109.0298 108.8154 106.1426 122.1206 121.3359 116.5417 113.0697 109.0301 109.0406 109.7041 109.6363 106.1202 110.6563 110.9877 112.4733 107.6959 107.3337 107.4822 110.0988 113.3784 109.2561 108.5748 107.4477 107.8947 108.6426 113.4866 110.8992 107.8973 107.4636 108.2418 110.9834 109.6334 110.3304 106.5609 109.8007 109.4518 111.0125 111.5194 111.0286 107.7605 107.5754 107.7699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 12 12 12 4 4 4 12 12 12 4 4 4 11 11 11 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 2 2 3 3 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 1 4 4 4 7 7 7 23 23 23 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 4 4 4 4 4 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 8 16 3 8 16 28 29 30 28 29 30 31 32 33 31 32 33 2 8 16 2 8 16 2 8 16 7 17 18 7 17 18 7 17 18 10 19 20 10 19 20 10 19 20 1 13 1 13 1 13 9 21 22 9 21 22 9 21 22 25 26 27 25 26 27 25 26 27 14 23 24 14 23 24 14 23 24 34 35 36 34 35 36 37 38 39 37 38 39 37 38 -176.8542 -53.8532 63.7432 55.9271 178.9281 -63.4755 60.498 -61.3537 178.275 -171.0377 67.1106 -53.2608 176.4553 56.4406 -65.6504 48.7239 -71.2908 166.6183 55.6742 -67.4973 176.5249 -177.3564 59.4721 -56.5057 -61.9309 174.8976 58.9198 -152.5659 84.9338 -30.3727 79.9993 -42.501 -157.8075 -36.2155 -158.7158 85.9777 67.6591 -57.4475 -171.7281 -165.0249 69.8685 -44.4122 -47.6524 -172.759 72.9603 -53.1117 127.3608 71.2485 -108.279 -172.5018 7.9707 -176.9945 61.5501 -54.9311 -54.5708 -176.0263 67.4926 61.3891 -60.0663 -176.5475 56.4377 175.9463 -63.5969 -178.6958 -59.1872 61.2696 -63.7046 55.804 176.2608 -178.397 -56.083 59.3682 -56.7823 65.5317 -179.0171 58.5727 -179.1133 -63.6621 -125.934 116.6179 -3.9951 53.5975 -63.8506 175.5364 59.9088 -179.9117 -59.7094 -62.0278 58.1516 178.3539 -178.19 -58.0105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 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4.864258 4.449269 4.260086 4.238528 3.065978 4.007367 0.000000 2.910740 2.500472 2.177671 2.620180 1.105970 3.486933 2.184705 3.146483 2.835753 4.775560 3.770284 3.053384 4.631716 4.259565 2.670331 3.681535 1.767366 0.000000 3.222590 4.225484 2.195338 2.826734 2.900207 1.108598 3.864827 2.670120 4.982899 2.192516 5.185509 5.024942 2.964911 6.178637 3.074239 3.108261 2.591202 3.738021 0.000000 4.470043 4.700033 2.163049 3.530804 2.660060 1.107503 2.875173 3.995628 4.126102 2.165671 5.963950 5.036984 4.576548 5.003880 2.532305 3.820681 2.712902 3.731901 1.764261 0.000000 5.204489 4.116061 2.842654 4.071309 2.182894 3.776436 1.111576 5.096968 2.178634 4.777818 5.577119 3.756019 6.368242 2.793507 2.467864 4.747414 3.098494 2.516177 4.536218 3.458676 0.000000 5.131935 4.920845 2.809700 4.338515 2.198102 2.983335 1.110743 5.032341 2.175223 4.125578 6.370044 4.935868 6.092542 2.803880 2.821888 4.963634 2.582250 3.108863 3.614519 2.237108 1.776486 0.000000 5.110840 4.958988 4.252612 5.150701 2.783142 5.194677 2.176579 5.601536 1.108801 6.570507 6.192644 5.076436 7.042301 2.183407 4.449029 6.149038 3.057599 2.589837 5.495356 4.881231 2.538387 3.088985 0.000000 5.061601 5.656478 4.238758 5.376587 2.809308 4.657100 2.176878 5.561969 1.109018 6.115385 6.929278 6.006674 6.812211 2.182695 4.655941 6.326654 2.557277 3.185258 4.775944 4.110395 3.091969 2.522186 1.772628 0.000000 5.544635 4.716862 2.859668 3.605924 4.200902 2.195774 4.510967 4.563645 6.024564 1.106621 5.770200 4.646867 4.749358 6.766265 2.513992 3.149393 4.681385 4.978313 3.113147 2.535354 4.499228 4.063196 6.612212 6.321609 0.000000 5.526096 5.622201 3.566097 4.232434 4.750291 2.199198 5.224071 4.612925 6.584594 1.105582 6.547657 5.946875 4.406680 7.415579 3.737375 3.841076 4.823427 5.655671 2.541357 2.488288 5.555769 4.617115 7.270654 6.583489 1.786253 0.000000 4.647508 4.309763 2.941295 2.977304 4.419145 2.217990 5.256736 3.505710 6.702082 1.105781 5.018639 4.699503 3.234882 7.733740 3.115064 2.273126 4.666478 5.052412 2.576854 3.107719 5.433602 5.003000 7.145967 6.829495 1.782279 1.783138 0.000000 2.693319 2.127769 4.168795 2.726300 4.541508 5.213225 5.959075 2.507027 6.755440 5.804923 1.102929 3.393924 3.271385 8.183725 4.692393 3.150704 4.772100 3.931595 5.096357 6.131679 6.065496 6.655474 6.354383 6.937862 6.229591 6.733493 5.267119 0.000000 4.010764 2.182372 4.269635 2.790759 5.095827 5.283711 6.342660 3.292167 7.411663 5.435030 1.121125 2.811245 3.733375 8.696424 4.426483 2.615727 5.597807 4.640495 5.443860 6.264754 6.199328 6.931997 7.118995 7.777323 5.632861 6.426164 4.748204 1.805863 0.000000 4.109156 2.118000 4.658665 3.413898 4.964149 5.985366 6.105076 3.889472 6.880660 6.497682 1.104100 2.631516 4.808902 8.142940 4.808315 3.762096 5.513373 4.169930 6.162708 6.806636 5.902725 6.927254 6.341219 7.317629 6.634929 7.543204 6.034247 1.779252 1.799070 0.000000 4.974009 2.108660 4.008576 3.420226 4.294504 5.485867 4.940012 4.605412 5.829945 5.946505 2.587125 1.104261 5.734620 6.803701 3.658105 3.751554 5.207839 3.614996 6.045270 6.073831 4.373755 5.751197 5.381139 6.554742 5.729316 7.050091 5.766571 3.577091 3.034581 2.291415 0.000000 5.003771 2.181621 3.329871 2.778424 4.229629 4.527690 4.899050 4.225429 6.152336 4.581993 2.846258 1.120606 5.045095 7.099906 2.768363 2.609570 5.154773 3.978297 5.221028 5.213078 4.357123 5.410219 6.018312 6.821709 4.253103 5.675498 4.317549 3.868249 2.764729 3.149902 1.798808 0.000000 4.637380 2.135695 2.682499 2.801738 2.974937 4.132478 3.360207 4.206568 4.469300 4.697157 3.393941 1.102358 5.413330 5.373525 2.099898 3.243150 4.032516 2.640069 4.868785 4.528280 2.726478 4.062499 4.288990 5.241955 4.389299 5.765411 4.807550 4.222312 3.856420 3.587220 1.779102 1.801201 0.000000 3.186111 4.182905 3.481561 2.851526 4.548081 3.003631 5.847094 2.180348 7.005218 3.029445 4.457599 5.226228 1.105830 8.328156 4.247861 2.572946 4.367127 4.951109 2.439092 4.018989 6.306969 5.831244 7.261915 6.867906 3.995324 3.417057 2.382200 4.188181 4.340078 5.558355 6.145730 5.181049 5.573294 0.000000 3.123242 3.724554 4.178675 2.907778 5.166740 4.300475 6.612841 2.164683 7.711282 4.357146 3.397000 4.884930 1.107817 9.119336 4.850606 2.586575 5.128741 5.198897 3.899131 5.383407 6.924374 6.856237 7.724596 7.680329 5.106090 4.963743 3.512573 2.993273 3.115330 4.447719 5.582003 4.839617 5.546489 1.774396 0.000000 2.562613 4.535381 4.427705 3.553457 5.044531 4.266539 6.510273 2.168633 7.384921 4.708107 4.461743 5.875094 1.101240 8.844273 5.372527 3.665654 4.620973 5.191661 3.458821 5.187403 7.090607 6.686261 7.459880 7.098077 5.671001 5.088129 4.154849 3.771694 4.553505 5.467180 6.604532 6.072110 6.325017 1.805723 1.803475 0.000000 7.209803 6.479278 5.332546 6.573168 4.275875 6.030933 2.846314 7.393746 2.198512 7.104966 7.867771 6.083679 8.723905 1.106661 5.059152 7.332422 4.798462 4.459737 6.653340 5.401632 2.608189 3.173329 2.549959 3.109171 6.803888 7.695621 7.895125 8.279016 8.616136 8.008218 6.425442 6.768672 5.031952 8.688518 9.374862 9.303626 0.000000 7.374239 7.309629 6.101350 7.315936 4.774165 6.648431 3.540686 7.809358 2.204147 7.922881 8.632938 7.223679 9.136307 1.105656 6.125603 8.204580 4.913464 4.954921 7.021032 5.954040 3.812390 3.817829 2.532219 2.530394 7.833532 8.402896 8.731884 8.837784 9.491406 8.800941 7.564931 8.026379 6.263257 9.162045 9.914336 9.526789 1.787081 0.000000 7.173809 7.029910 5.319497 6.751210 4.291767 5.568936 2.845027 7.362210 2.198750 6.680660 8.462670 6.882922 8.536296 1.106706 5.241151 7.481090 4.492960 4.831603 6.066384 4.708970 3.151433 2.618172 3.109816 2.550380 6.517024 7.042527 7.605332 8.737006 9.169939 8.806060 7.441589 7.495166 5.869457 8.357724 9.336488 9.012622 1.785818 1.787224 0.000000 0.7802006 0.3779253 0.3343813 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= 187 187 187 187 188 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 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= 9045 NPrTT= 44325 LenC2= 8471 LenP2D= 27579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.00D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -600.975693414576 -601.125523557037 -0.149830142461 -601.303961107112 -0.178437550075 -600.626487563175 0.677473543937 -601.307209429710 -0.680721866535 -601.384372325193 -0.077162895483 -601.384666318857 -0.000293993665 -601.384714786499 -0.000048467642 -601.384489282640 0.000225503859 -601.384489125082 0.000000157557 -601.384489720328 -0.000000595245 -601.384489747267 -0.000000026940 -601.384489794983 -0.000000047716 -601.384489796061 -0.000000001078 -601.384489796105 -0.000000000044 -601.384489796116 -0.000000000011 -601.384489796 16 5.986828199463e+02 -3.384147001915e+03 1.191100312272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242633. IVT= 129208 IEndB= 129208 NGot= 939524096 MDV= 774765304 LenX= 774765304 LenY= 774728763 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.68456985e-01 -3.89138337e-01 1.03757376e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 7 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 1 1 1 -0.036715435 0.029668459 -0.061014732 0.013573377 -0.003822637 0.010739049 0.000195204 0.000708291 -0.002156994 -0.008261363 0.009481371 0.004764525 0.001626978 0.007633102 -0.001597556 -0.007701293 -0.001327054 0.000461022 0.001652702 0.000452903 -0.003687052 0.037673835 -0.027663344 0.056563581 -0.000357571 0.000153345 -0.000416432 0.000323895 -0.006840826 0.001235260 -0.013856219 0.009165198 -0.009489123 -0.014120093 0.006673662 -0.010280486 0.009014320 -0.008787327 -0.010574611 -0.004335130 0.002416255 -0.003091454 0.000235540 -0.004446449 -0.005810691 0.001902772 0.004337253 -0.003598590 -0.002195980 -0.002034972 0.002775450 -0.000901355 -0.002837521 0.002097032 0.001166024 0.000765247 -0.001647125 0.003325570 -0.000018386 0.001194479 -0.000402258 0.001991544 0.002300605 -0.002728265 -0.000300071 -0.001074432 0.000943790 0.000434937 0.000929980 0.000725899 -0.001196624 -0.000123438 -0.002585866 0.002505386 0.005459745 -0.000037512 -0.006466168 -0.000312185 0.006611805 0.000204418 0.000445134 0.001625893 -0.001397791 0.000357477 0.007806066 -0.006627522 0.006115939 -0.000481547 0.001036381 0.002039475 0.001322736 0.001688302 0.000270495 0.008990777 -0.005820431 0.004152354 0.001967562 0.001491722 0.001171130 -0.001564302 -0.003953743 0.005747621 0.003636527 0.002972957 0.006331347 -0.001440363 0.000933208 -0.003150510 -0.000230674 0.002831483 0.006558364 -0.005233199 0.003044203 -0.003915055 -0.001172848 -0.007048764 0.000230401 0.061014732 0.010903227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -601.395359503808 -601.395378951177 -0.000019447368 -601.395378804719 0.000000146458 -601.395379007706 -0.000000202987 -601.395379031667 -0.000000023961 -601.395379034061 -0.000000002394 -601.395379034150 -0.000000000089 -601.395379034169 -0.000000000020 -601.395379034 8 5.981540757523e+02 -3.365116830066e+03 1.181875468763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242633. IVT= 129208 IEndB= 129208 NGot= 939524096 MDV= 774765304 LenX= 774765304 LenY= 774728763 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= 18145 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 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13255 0.85911 0.97855 0.86305 1.11187 1.10008 1.15223 0.36028 0.35086 0.27467 1.15940 0.83087 0.82998 0.76933 1.01592 0.94002 1.04877 0.17017 0.13773 0.20718 1.17436 0.81401 0.72177 0.60676 0.83683 0.86162 0.90373 -0.03657 0.02936 0.12001 1.17439 0.81396 0.72537 0.63835 0.90451 0.79960 0.88023 0.09650 -0.02574 0.09743 1.17427 0.81417 0.71996 0.65627 0.85126 0.92906 0.88603 0.04519 0.21685 0.12618 1.17429 0.81419 0.72089 0.64475 0.91125 0.85637 0.88726 0.18934 0.09086 0.14550 1.17432 0.81419 0.72376 0.61858 0.86648 0.90149 0.87963 0.06007 0.17600 0.15712 1.17471 0.81377 0.79460 0.38779 0.76989 0.77278 0.88057 0.09922 0.11342 0.03396 1.17431 0.81428 0.72449 0.60751 0.85445 0.90985 0.88553 0.04357 0.18928 0.15222 1.17425 0.81435 0.72347 0.69238 0.90592 0.90623 0.88974 0.20956 0.21246 0.18386 1.17429 0.81430 0.73281 0.70028 0.81073 0.92239 0.94435 0.11368 0.20757 0.21621 1.17428 0.81431 0.73290 0.69580 0.93284 0.92786 0.81742 0.20889 0.21586 0.12135 1.17421 0.81423 0.72661 0.72430 0.89282 0.89638 0.94548 0.18345 0.18218 0.27045 1.17427 0.81435 0.72488 0.68454 0.87707 0.91465 0.90664 0.15630 0.23223 0.21565 0.51712 0.28847 0.51316 0.29922 0.51280 0.28179 0.50871 0.24191 0.51585 0.27144 0.51471 0.27307 0.51403 0.30723 0.51514 0.29984 0.51391 0.28596 0.51393 0.28761 0.51025 0.27381 0.51069 0.26951 0.51338 0.27788 0.51396 0.23154 0.50880 0.31094 0.51325 0.26337 0.51282 0.26753 0.50869 0.30222 0.51573 0.24235 0.50544 0.24750 0.50340 0.25519 0.50616 0.23970 0.51111 0.28077 0.51139 0.27268 0.51113 0.28095 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 N 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 H H H -0.183257 -0.109357 -0.031890 -0.104608 -0.419240 -0.434693 -0.371632 0.159287 -0.355488 -0.712228 -0.636600 -0.641522 -0.810104 -0.700594 0.194407 0.187615 0.205411 0.249381 0.212711 0.212217 0.178736 0.185020 0.200130 0.198463 0.215932 0.219801 0.208738 0.254500 0.180253 0.223381 0.219646 0.189085 0.241922 0.247060 0.241412 0.254141 0.208124 0.215927 0.207912 0.00000 5.25445597e-01 -4.93992190e-01 1.15045299e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3355 -1.2556 2.9242 3.4512 -84.7952 -86.6488 -95.8411 -0.5094 2.1130 3.8579 4.2999 2.4462 -6.7461 -0.5094 2.1130 3.8579 49.7444 21.5199 1.2782 12.7397 4.7797 -10.7357 -0.1339 4.6546 -2.8492 5.3124 -3272.1384 -1267.2853 -788.5935 99.2844 4.2405 117.6757 6.4294 14.5852 3.2457 -741.5962 -666.9660 -340.1758 1.8504 -3.5205 24.0923 0 -601.395379 5.443E-9 2.692E-5 3.1968363,1.8187153,-5.0155516,-0.378721,1.5709739,2.8682352 C01 [X(C12H25N1O1)] 0.5254456 -0.4939922 1.150453 @ -0.000034990 0.000062515 -0.000061569 -0.000012678 0.000078565 0.000046537 -0.000030102 0.000042832 0.000065563 0.000062484 -0.000052941 -0.000054708 0.000038060 -0.000019326 0.000077056 -0.000007202 -0.000011089 -0.000029697 0.000033617 0.000007151 -0.000023371 -0.000014263 -0.000049999 0.000067364 -0.000023189 0.000009348 -0.000007062 0.000009711 -0.000031452 -0.000002765 -0.000009486 0.000016671 0.000033504 -0.000032850 0.000011403 0.000050793 -0.000042033 0.000037949 0.000031372 0.000005378 -0.000021590 -0.000012417 0.000036461 0.000008682 -0.000032778 -0.000024511 -0.000011405 0.000014935 0.000006243 -0.000010943 -0.000037602 -0.000020734 0.000016541 -0.000031562 0.000009253 -0.000008318 -0.000013948 0.000001675 0.000009431 -0.000009598 -0.000005941 -0.000004633 0.000016313 -0.000007208 -0.000005418 -0.000019621 0.000010575 0.000001330 0.000003182 0.000002056 -0.000003297 -0.000005372 -0.000020526 0.000002234 0.000018422 0.000010358 -0.000024839 0.000001995 0.000032401 0.000013538 -0.000012936 0.000009058 0.000013806 -0.000027681 -0.000002738 -0.000019518 0.000001190 -0.000004350 0.000001317 -0.000009714 -0.000004362 -0.000002143 0.000000773 0.000001033 -0.000006764 -0.000005779 -0.000025002 -0.000001742 -0.000010762 0.000021844 -0.000027749 0.000012790 0.000044821 -0.000005811 0.000007219 0.000019867 -0.000003391 -0.000032671 0.000006523 0.000012438 0.000018678 -0.000023815 0.000002344 -0.000020361 -0.000015436 -0.000025729 -0.000005709 174.13449999999995 AuxInfo=1/0/N:14,10,13,11,12,9,6,7,5,8,3,4,2,1/E:(4,5)/CRV:10.3,14.1/rA:39O1NCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s1s4;s7;s6;s2;s2;s8;s9;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000221564 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:14,10,13,11,12,9,6,7,5,8,3,4,2,1/E:(4,5)/CRV:10.3,14.1/rA:39O1NCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s1s4;s7;s6;s2;s2;s8;s9;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28913.inp" -scrdir="/scratch/" chk=000221564-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 000221564 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 14 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 1 1 1 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 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 1.0078250 1.0078250 1.0078250 0 2 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 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| 0.000545 0.000090 0.060347 0.019792 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.163101e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 983.6918785368 190 436 190 56 56 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 0 174.13449999999995 AuxInfo=1/0/N:14,10,13,11,12,9,6,7,5,8,3,4,2,1/E:(4,5)/CRV:10.3,14.1/rA:39O1NCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s1s4;s7;s6;s2;s2;s8;s9;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.966403 0.000000 3.150221 2.544007 0.000000 2.464782 1.489558 1.573135 0.000000 3.098353 3.028644 1.553855 2.596866 0.000000 3.743796 3.923984 1.555841 2.601855 2.572603 0.000000 4.623127 4.220154 2.586405 3.926673 1.546708 3.297534 0.000000 1.257992 2.497156 2.560742 1.553734 3.137566 3.058053 4.656284 0.000000 5.254137 5.236558 3.966096 5.136590 2.575623 4.634310 1.546015 5.614539 0.000000 4.828679 4.566318 2.616499 3.230425 3.962591 1.545913 4.550321 3.849954 5.994706 0.000000 3.317074 1.479643 3.870026 2.464664 4.386772 5.066460 5.662262 2.887563 6.580419 5.532375 0.000000 4.375896 1.477761 2.985483 2.482578 3.515857 4.417890 4.242934 3.842386 5.339109 4.843814 2.440576 0.000000 2.429173 3.700248 3.604762 2.618122 4.463774 3.551978 5.911805 1.524387 6.949252 3.869211 3.736169 4.942259 0.000000 6.782837 6.522139 5.163911 6.454397 3.957529 5.702452 2.577639 7.071428 1.543858 6.910756 7.908359 6.370050 8.368435 0.000000 4.155486 2.760493 1.111027 2.159963 2.171267 2.147501 2.641608 3.489906 4.145185 2.724841 4.143312 2.610692 4.450636 5.106460 0.000000 3.325949 2.148873 2.188946 1.123465 3.540231 2.790105 4.715381 2.166254 6.054372 2.831139 2.760359 2.781143 2.583714 7.278413 2.450063 0.000000 2.723772 3.683084 2.188545 3.048141 1.107981 2.681371 2.184041 3.036587 2.780577 4.209945 4.864258 4.449270 4.260085 4.238528 3.065978 4.007367 0.000000 2.910739 2.500472 2.177671 2.620179 1.105970 3.486934 2.184705 3.146483 2.835752 4.775560 3.770283 3.053383 4.631715 4.259565 2.670330 3.681535 1.767366 0.000000 3.222591 4.225485 2.195339 2.826734 2.900206 1.108598 3.864827 2.670121 4.982899 2.192516 5.185510 5.024943 2.964911 6.178638 3.074238 3.108261 2.591202 3.738021 0.000000 4.470043 4.700034 2.163049 3.530804 2.660059 1.107503 2.875173 3.995628 4.126102 2.165671 5.963950 5.036984 4.576548 5.003880 2.532305 3.820681 2.712902 3.731901 1.764261 0.000000 5.204489 4.116062 2.842654 4.071308 2.182895 3.776436 1.111576 5.096968 2.178633 4.777818 5.577119 3.756018 6.368242 2.793507 2.467864 4.747414 3.098495 2.516177 4.536218 3.458676 0.000000 5.131935 4.920845 2.809700 4.338515 2.198102 2.983335 1.110743 5.032341 2.175223 4.125578 6.370044 4.935868 6.092541 2.803881 2.821888 4.963633 2.582250 3.108863 3.614518 2.237107 1.776487 0.000000 5.110840 4.958988 4.252612 5.150700 2.783143 5.194678 2.176579 5.601536 1.108800 6.570507 6.192644 5.076436 7.042301 2.183407 4.449029 6.149038 3.057599 2.589838 5.495356 4.881231 2.538387 3.088985 0.000000 5.061601 5.656478 4.238758 5.376586 2.809308 4.657100 2.176878 5.561969 1.109018 6.115386 6.929278 6.006674 6.812211 2.182696 4.655941 6.326653 2.557277 3.185258 4.775944 4.110394 3.091969 2.522187 1.772628 0.000000 5.544635 4.716862 2.859668 3.605923 4.200901 2.195773 4.510966 4.563645 6.024563 1.106620 5.770200 4.646867 4.749357 6.766265 2.513992 3.149392 4.681384 4.978313 3.113146 2.535354 4.499227 4.063195 6.612211 6.321609 0.000000 5.526096 5.622201 3.566098 4.232434 4.750291 2.199198 5.224072 4.612925 6.584594 1.105582 6.547657 5.946875 4.406680 7.415580 3.737374 3.841076 4.823427 5.655671 2.541357 2.488288 5.555769 4.617115 7.270654 6.583489 1.786253 0.000000 4.647508 4.309764 2.941295 2.977304 4.419145 2.217990 5.256736 3.505710 6.702082 1.105781 5.018639 4.699503 3.234881 7.733741 3.115065 2.273126 4.666479 5.052412 2.576854 3.107720 5.433602 5.003000 7.145967 6.829495 1.782279 1.783138 0.000000 2.693320 2.127768 4.168794 2.726299 4.541507 5.213225 5.959074 2.507027 6.755439 5.804922 1.102928 3.393924 3.271385 8.183725 4.692392 3.150704 4.772100 3.931594 5.096358 6.131679 6.065496 6.655474 6.354383 6.937861 6.229590 6.733492 5.267119 0.000000 4.010764 2.182372 4.269635 2.790760 5.095827 5.283711 6.342660 3.292167 7.411663 5.435030 1.121125 2.811246 3.733375 8.696425 4.426483 2.615727 5.597808 4.640495 5.443860 6.264755 6.199329 6.931998 7.118995 7.777323 5.632861 6.426164 4.748205 1.805862 0.000000 4.109157 2.118000 4.658666 3.413899 4.964149 5.985367 6.105076 3.889472 6.880660 6.497683 1.104101 2.631516 4.808903 8.142941 4.808315 3.762096 5.513374 4.169931 6.162709 6.806637 5.902725 6.927255 6.341220 7.317629 6.634928 7.543204 6.034248 1.779251 1.799070 0.000000 4.974010 2.108660 4.008576 3.420226 4.294504 5.485868 4.940011 4.605412 5.829945 5.946505 2.587126 1.104261 5.734620 6.803701 3.658106 3.751554 5.207839 3.614996 6.045271 6.073831 4.373755 5.751198 5.381138 6.554742 5.729315 7.050091 5.766572 3.577091 3.034582 2.291416 0.000000 5.003772 2.181622 3.329871 2.778424 4.229629 4.527691 4.899050 4.225429 6.152336 4.581994 2.846258 1.120606 5.045095 7.099907 2.768364 2.609570 5.154773 3.978297 5.221028 5.213078 4.357123 5.410220 6.018312 6.821710 4.253103 5.675499 4.317550 3.868249 2.764729 3.149902 1.798808 0.000000 4.637380 2.135696 2.682499 2.801739 2.974937 4.132478 3.360206 4.206568 4.469300 4.697157 3.393942 1.102358 5.413330 5.373525 2.099898 3.243150 4.032516 2.640070 4.868785 4.528280 2.726477 4.062499 4.288990 5.241955 4.389299 5.765411 4.807550 4.222312 3.856421 3.587221 1.779103 1.801201 0.000000 3.186111 4.182905 3.481561 2.851526 4.548081 3.003632 5.847094 2.180349 7.005219 3.029446 4.457599 5.226229 1.105830 8.328156 4.247861 2.572946 4.367127 4.951109 2.439093 4.018990 6.306970 5.831245 7.261915 6.867907 3.995324 3.417057 2.382200 4.188181 4.340078 5.558355 6.145730 5.181050 5.573295 0.000000 3.123243 3.724554 4.178676 2.907779 5.166740 4.300475 6.612841 2.164684 7.711282 4.357146 3.397000 4.884931 1.107817 9.119337 4.850606 2.586575 5.128741 5.198897 3.899132 5.383408 6.924374 6.856237 7.724597 7.680329 5.106090 4.963743 3.512573 2.993274 3.115330 4.447720 5.582005 4.839618 5.546490 1.774396 0.000000 2.562614 4.535381 4.427705 3.553456 5.044530 4.266539 6.510273 2.168633 7.384921 4.708106 4.461743 5.875095 1.101240 8.844273 5.372527 3.665654 4.620973 5.191661 3.458821 5.187403 7.090606 6.686260 7.459880 7.098077 5.671000 5.088128 4.154849 3.771694 4.553505 5.467181 6.604532 6.072110 6.325017 1.805722 1.803475 0.000000 7.209803 6.479279 5.332546 6.573168 4.275876 6.030934 2.846314 7.393746 2.198512 7.104966 7.867772 6.083678 8.723904 1.106661 5.059152 7.332422 4.798463 4.459737 6.653340 5.401632 2.608190 3.173329 2.549959 3.109171 6.803888 7.695621 7.895125 8.279016 8.616137 8.008218 6.425442 6.768672 5.031951 8.688518 9.374863 9.303626 0.000000 7.374238 7.309630 6.101350 7.315936 4.774166 6.648432 3.540687 7.809359 2.204148 7.922882 8.632939 7.223679 9.136306 1.105656 6.125603 8.204580 4.913464 4.954921 7.021032 5.954040 3.812391 3.817829 2.532220 2.530394 7.833532 8.402897 8.731884 8.837784 9.491407 8.800942 7.564932 8.026380 6.263257 9.162045 9.914337 9.526789 1.787082 0.000000 7.173809 7.029911 5.319497 6.751210 4.291768 5.568936 2.845028 7.362210 2.198750 6.680660 8.462670 6.882922 8.536296 1.106706 5.241151 7.481090 4.492960 4.831604 6.066384 4.708970 3.151434 2.618172 3.109816 2.550380 6.517024 7.042528 7.605333 8.737006 9.169940 8.806060 7.441589 7.495166 5.869457 8.357725 9.336489 9.012622 1.785818 1.787224 0.000000 C12H25NO 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 0 174.13449999999995 AuxInfo=1/0/N:14,10,13,11,12,9,6,7,5,8,3,4,2,1/E:(4,5)/CRV:10.3,14.1/rA:39O1NCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s5;s1s4;s7;s6;s2;s2;s8;s9;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7802005 0.3779253 0.3343813 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= 9045 NPrTT= 44325 LenC2= 8471 LenP2D= 27579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.00D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 188 188 188 188 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -600.997395333785 -601.138908114020 -0.141512780235 -601.270514787949 -0.131606673929 -600.370479039543 0.900035748405 -601.296638156877 -0.926159117334 -601.394539701968 -0.097901545091 -601.395035479799 -0.000495777831 -601.395139727759 -0.000104247960 -601.395142973598 -0.000003245839 -601.395380724291 -0.000237750693 -601.395380826551 -0.000000102261 -601.395380860880 -0.000000034328 -601.395380993631 -0.000000132751 -601.395381003462 -0.000000009831 -601.395381003709 -0.000000000246 -601.395381003729 -0.000000000020 -601.395381003737 -0.000000000008 -601.395381004 17 5.981539574364e+02 -3.365116670613e+03 1.181875453636e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242957. IVT= 129532 IEndB= 129532 NGot= 939524096 MDV= 774764980 LenX= 774764980 LenY= 774728439 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168124659. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 7.50D-15 1.00D-09 XBig12= 1.32D+02 3.40D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 7.50D-15 1.00D-09 XBig12= 1.82D+01 1.05D+00. 117 vectors produced by pass 2 Test12= 7.50D-15 1.00D-09 XBig12= 3.54D-02 1.31D-02. 117 vectors produced by pass 3 Test12= 7.50D-15 1.00D-09 XBig12= 7.21D-06 1.84D-04. 44 vectors produced by pass 4 Test12= 7.50D-15 1.00D-09 XBig12= 3.00D-10 1.38D-06. 3 vectors produced by pass 5 Test12= 7.50D-15 1.00D-09 XBig12= 1.04D-14 8.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 515 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.776 2.854 137.500 0.374 -0.794 127.075 217.813 6.879 214.818 -6.381 -7.976 227.144 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2474.300S Mon Dec 4 20:11:26 2017 -18.75272 -13.99257 -9.98696 -9.93174 -9.91120 -9.90956 -9.90225 -9.89934 -9.89377 -9.88725 -9.88032 -9.87988 -9.87381 -9.86996 -0.94931 -0.83843 -0.73592 -0.70119 -0.68325 -0.65999 -0.63847 -0.63440 -0.59127 -0.54788 -0.54246 -0.51478 -0.50497 -0.45544 -0.43892 -0.42572 -0.41581 -0.40479 -0.38960 -0.38457 -0.37971 -0.37692 -0.36998 -0.36492 -0.36032 -0.34636 -0.34221 -0.33450 -0.32888 -0.32584 -0.32402 -0.31947 -0.30175 -0.29981 -0.29306 -0.28509 -0.27567 -0.27164 -0.26001 -0.25736 -0.19328 -0.16183 -0.06639 0.06193 0.07288 0.08418 0.08874 0.09907 0.10270 0.10755 0.10947 0.11890 0.12488 0.12571 0.13460 0.13724 0.14140 0.14889 0.15415 0.16104 0.16749 0.16885 0.17367 0.17652 0.18037 0.18565 0.19001 0.19424 0.19992 0.20634 0.20827 0.20879 0.21643 0.21829 0.22862 0.23268 0.23693 0.24501 0.25179 0.26007 0.26742 0.27130 0.27987 0.28417 0.29025 0.30285 0.31050 0.32023 0.32154 0.33672 0.34253 0.34765 0.35298 0.36106 0.36643 0.36987 0.37244 0.40076 0.40700 0.41512 0.42694 0.43641 0.44528 0.46676 0.47392 0.48914 0.49353 0.51076 0.52057 0.53174 0.53977 0.57007 0.57233 0.59006 0.62238 0.63864 0.66866 0.70656 0.72177 0.79105 0.82690 0.84333 0.85445 0.87169 0.87468 0.89766 0.90852 0.94688 0.95467 0.96263 0.97909 1.00026 1.01827 1.02366 1.04005 1.04429 1.05211 1.07919 1.08350 1.09616 1.09798 1.10796 1.11453 1.12336 1.13576 1.14298 1.17099 1.17322 1.18959 1.19336 1.20148 1.22688 1.23613 1.27721 1.30741 1.31788 1.33486 1.37950 1.41398 1.50902 1.57390 1.76834 22.43597 22.52190 22.54706 22.56505 22.60041 22.62002 22.62692 22.64001 22.66931 22.68656 22.70476 22.71700 31.55611 41.57000 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 N 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 H H H -0.183254 -0.109367 -0.032139 -0.104136 -0.419182 -0.435068 -0.371601 0.159130 -0.355469 -0.712074 -0.636597 -0.641451 -0.810119 -0.700626 0.194421 0.187533 0.205394 0.249406 0.212803 0.212296 0.178724 0.185016 0.200140 0.198459 0.215926 0.219801 0.208725 0.254487 0.180236 0.223398 0.219655 0.189052 0.241872 0.247081 0.241410 0.254145 0.208128 0.215926 0.207920 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 O N C C C C C C C C C C C C -0.183254 -0.109367 0.162282 0.083397 0.035619 -0.009969 -0.007861 0.159130 0.043130 -0.067623 0.021524 0.009128 -0.067483 -0.068651 0.00000 5.61684078e-01 3.93793849e-01 -1.17191552e+00 1.55776346e+02 2.85405167e+00 1.37500022e+02 3.74366218e-01 -7.93954726e-01 1.27075062e+02 -7.4790 -5.7216 -0.0004 -0.0003 0.0004 13.3463 36.2703 49.6117 55.4718 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 36.1756 49.5421 55.4109 63.3039 76.9652 90.3419 112.0190 124.1703 146.1721 161.4293 173.0361 174.2437 217.6941 222.7136 234.3244 241.9355 250.3454 274.7458 302.9013 335.0055 354.8469 389.2433 406.4072 465.8126 483.3376 510.9351 589.3436 640.8937 723.2155 764.3184 778.6965 807.1665 830.4440 867.8695 891.5632 925.1992 947.2946 953.7886 994.0791 1021.7478 1026.2539 1032.3606 1038.3689 1052.7883 1064.0550 1074.8484 1090.2056 1109.7919 1122.8833 1134.0518 1167.6736 1171.4241 1209.3703 1212.9625 1226.8341 1244.3264 1255.5686 1272.0069 1281.5159 1286.1871 1311.4132 1318.7315 1331.5845 1347.6514 1352.7570 1365.2846 1370.8974 1388.9921 1390.8366 1419.4137 1440.3080 1446.9151 1450.6966 1462.0905 1466.6981 1468.7737 1471.5789 1476.8259 1477.1782 1478.2197 1478.5648 1480.5640 1487.0019 1487.4545 1489.6362 1635.4124 2815.8188 2838.8654 2856.1705 2942.0080 2961.2893 2969.7894 2971.1426 2976.0050 2977.3299 2978.7190 2984.2197 2989.6068 3022.4020 3024.4073 3031.6539 3033.6923 3052.3458 3060.8968 3066.9610 3068.7775 3069.9544 3072.4831 3086.5000 3091.0226 3119.0062 3.4598 2.9690 2.7989 1.6400 3.5980 2.6522 1.9456 2.0498 1.3599 3.8827 2.2730 1.4035 1.4364 1.2440 1.5257 1.3977 2.0554 2.1266 2.6615 3.1552 3.0104 2.6993 2.5257 2.4634 2.8543 3.0633 3.1094 2.6276 1.0937 1.4708 1.2558 2.4316 3.5238 1.8933 1.8333 1.3884 2.0436 1.7762 2.1997 2.7133 1.6615 1.5642 1.8858 2.4631 1.9591 2.3862 1.2990 2.0999 1.9150 1.5604 2.2469 2.5055 1.6018 2.1134 1.4764 2.0484 1.3718 1.3221 1.2172 1.1035 1.2277 1.2331 1.4058 1.4782 1.5523 1.2290 1.4866 1.2180 1.2068 1.1401 1.0773 1.1400 1.0807 1.0670 1.0555 1.0640 1.0531 1.0482 1.0431 1.0575 1.0507 1.0580 1.0539 1.0816 1.0736 7.5682 1.0792 1.0580 1.0582 1.0592 1.0795 1.0461 1.0493 1.0361 1.0378 1.0611 1.0933 1.0670 1.1019 1.0994 1.0713 1.0716 1.1012 1.0947 1.1007 1.0994 1.0992 1.0987 1.1001 1.1001 1.1005 0.0027 0.0043 0.0051 0.0039 0.0126 0.0128 0.0144 0.0186 0.0171 0.0596 0.0401 0.0251 0.0401 0.0364 0.0494 0.0482 0.0759 0.0946 0.1439 0.2086 0.2233 0.2410 0.2458 0.3149 0.3929 0.4712 0.6363 0.6359 0.3370 0.5062 0.4486 0.9334 1.4318 0.8402 0.8586 0.7002 1.0805 0.9520 1.2808 1.6689 1.0310 0.9822 1.1980 1.6085 1.3069 1.6242 0.9096 1.5238 1.4226 1.1823 1.8050 2.0257 1.3803 1.8320 1.3093 1.8686 1.2742 1.2604 1.1778 1.0756 1.2440 1.2635 1.4686 1.5817 1.6736 1.3498 1.6461 1.3845 1.3754 1.3534 1.3168 1.4061 1.3400 1.3439 1.3378 1.3524 1.3437 1.3469 1.3411 1.3615 1.3533 1.3665 1.3730 1.4099 1.4037 11.9261 5.0416 5.0236 5.0862 5.4017 5.5776 5.4359 5.4578 5.4068 5.4205 5.5473 5.7365 5.6186 5.9305 5.9250 5.8013 5.8107 6.0449 6.0426 6.1001 6.1002 6.1034 6.1110 6.1746 6.1928 6.3078 0.9532 1.7432 1.8440 0.3117 1.9030 0.1778 1.1690 0.0602 0.2930 0.9634 0.9493 0.6773 0.3077 0.2996 1.4084 0.2080 2.1940 1.5268 0.7507 5.4351 0.4231 1.4111 1.3120 0.2514 1.8906 1.0252 6.0062 9.3071 7.4709 3.2556 3.5486 1.0984 18.7802 0.5590 5.4957 3.1485 20.2547 3.2021 21.5385 11.8924 1.0216 11.2433 9.4800 8.9342 1.9036 0.2548 3.4022 12.1420 2.9399 10.3037 2.5901 69.9925 16.8428 6.2470 6.3367 3.5109 1.4247 6.1147 2.6680 1.2150 7.3028 0.8816 5.6874 4.4112 4.0012 59.1632 5.2819 12.4492 22.0658 2.0574 14.9662 1.7957 20.3457 1.2047 11.6614 8.1817 2.3316 10.6308 7.4948 4.8209 10.5310 6.5131 32.8677 17.8889 5.2643 76.9248 72.0293 80.7086 199.4716 20.0169 11.1344 62.5513 18.9353 41.7629 2.0809 15.2783 10.8198 48.0001 17.2661 19.3192 26.3444 45.6753 20.2843 10.1010 91.3425 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