Gaussian 09 GINC-KIMIK2078 CBGUSER 000267634 EM64L-G09RevD.01 2-Mar-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 290.2297999999998 0 1 AuxInfo=1/0/N:13,20,10,14,8,7,9,18,19,15,16,11,17,12,21,6,5,3,4,2,1/E:(8,9)(10,11)(18,19)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:44SOO1O1O1NCCCCCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s7;s7;s8;s2s9;s1;s10;s1;s12;s12;s6;s15s17;s16s17;s14;s2s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s13;s13;s13;s15;s16;s18;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6777.inp" -scrdir="/scratch/" chk=000267634.chk nprocshared=4 mem=3GB #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 000267634 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 2 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 20 3 4 12 14 11 21 21 17 21 44 8 9 22 23 10 24 25 11 26 27 13 28 29 30 31 15 16 34 35 36 20 32 33 18 37 19 38 18 19 39 40 41 42 43 1.4555 1.4537 1.7345 1.7704 1.468 1.3809 1.209 1.4231 1.4078 1.0268 1.5345 1.5329 1.1075 1.1081 1.5352 1.1071 1.1076 1.5233 1.1112 1.1085 1.5268 1.1076 1.1078 1.1058 1.1038 1.3988 1.3988 1.0962 1.096 1.0959 1.5201 1.1079 1.1077 1.3925 1.0978 1.3929 1.0972 1.4137 1.4073 1.0871 1.0959 1.101 1.1011 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 3 3 3 4 4 12 11 17 17 21 8 8 8 9 9 22 7 7 7 10 10 24 7 7 7 11 11 26 8 8 8 13 13 28 2 2 2 9 9 30 1 1 15 10 10 10 34 34 35 1 1 1 20 20 32 12 12 18 12 12 19 6 6 18 15 15 17 16 16 17 14 14 14 41 41 42 2 2 5 1 1 1 1 1 1 2 6 6 6 7 7 7 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 13 13 13 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 20 20 20 21 21 21 4 12 14 12 14 14 21 21 44 44 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 13 28 29 28 29 29 9 30 31 30 31 31 15 16 16 34 35 36 35 36 36 20 32 33 32 33 33 18 37 37 19 38 38 18 19 19 17 39 39 17 40 40 41 42 43 42 43 43 5 6 6 119.5679 107.9948 108.2911 108.5009 108.2886 102.9449 116.5645 124.9085 117.9132 117.1755 111.1429 109.7632 109.6855 110.1131 109.944 106.0651 111.4226 110.0663 109.9755 109.7908 109.7528 105.6732 110.9018 110.2355 110.4673 109.6476 109.8792 105.5747 111.613 109.9444 109.8976 109.688 109.663 105.8728 109.3851 100.1565 108.7789 113.6173 113.0468 110.995 119.8513 120.2634 119.8434 111.6504 111.6902 111.1853 107.3447 107.3483 107.3841 109.2699 111.6569 111.6441 109.7283 109.7554 104.7016 120.659 119.8641 119.4741 120.6957 120.0273 119.2737 117.1157 122.2513 120.6326 119.023 119.8955 121.078 119.1131 120.2372 120.6465 111.8858 111.8735 111.2637 107.469 107.0461 107.0243 124.709 106.4538 128.8326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D98 D99 D100 D101 D102 D103 D104 D105 D106 3 3 4 4 14 14 3 3 3 4 4 4 12 12 12 21 21 21 11 11 21 21 44 44 17 17 44 44 9 9 9 22 22 22 23 23 23 8 8 8 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 1 1 16 16 1 1 15 15 1 1 1 32 32 32 33 33 33 12 12 37 37 12 12 38 38 6 6 19 19 6 6 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 21 21 17 17 17 17 21 21 21 21 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 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 15 16 15 16 15 16 20 32 33 20 32 33 20 32 33 9 30 31 5 6 18 19 18 19 2 5 2 5 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 13 28 29 13 28 29 13 28 29 2 30 31 2 30 31 2 30 31 34 35 36 34 35 36 34 35 36 18 37 18 37 19 38 19 38 41 42 43 41 42 43 41 42 43 17 39 17 39 17 40 17 40 15 39 15 39 16 40 16 40 19.5519 -158.0921 150.5321 -27.1119 -94.8574 87.4986 65.4896 -172.9381 -56.1084 -65.552 56.0203 172.8499 179.6839 -58.7438 58.0858 77.6662 -162.6971 -46.2503 2.7578 -177.9603 178.889 -1.3336 -1.7468 178.0306 179.8429 -0.9149 0.4744 179.7166 179.914 57.8721 -58.1549 57.86 -64.182 179.791 -58.2979 179.6602 63.6332 179.4362 57.81 -58.487 -58.7132 179.6606 63.3636 57.7988 -63.8274 179.8756 179.9851 -58.0592 58.0936 -57.8139 64.1419 -179.7054 57.9252 179.881 -63.9662 169.4364 58.4666 -69.1938 -68.5934 -179.5631 52.7765 47.0171 -63.9526 168.3869 -60.0434 60.1601 -179.9055 177.8531 -61.9434 57.9911 61.9833 -177.8132 -57.8787 -179.661 -0.2804 -2.0071 177.3736 179.7933 0.4519 2.1491 -177.1922 -60.2971 60.3582 -179.9875 176.9716 -62.3731 57.2812 62.4358 -176.9089 -57.2546 0.7773 -179.8958 -178.6057 0.7212 -1.0539 179.591 178.2924 -1.0627 -179.8961 0.7852 0.3227 -178.996 -179.9553 -0.603 -0.1856 179.1668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 264 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 44 44 44 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= 15576 NPrTT= 77537 LenC2= 11326 LenP2D= 34527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.20D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00307 0.00329 0.00411 0.00427 0.00499 0.00753 0.00769 0.01237 0.01384 0.01481 0.01575 0.01760 0.01810 0.01915 0.01977 0.02046 0.02083 0.02121 0.02127 0.02148 0.02160 0.03434 0.03489 0.03493 0.03695 0.04400 0.04533 0.04777 0.04804 0.04819 0.04883 0.04960 0.05490 0.05554 0.05602 0.05679 0.05799 0.07021 0.07985 0.08209 0.08313 0.08377 0.08391 0.08789 0.08821 0.11486 0.11813 0.11924 0.12199 0.12228 0.12250 0.12360 0.13651 0.14552 0.15342 0.15966 0.15991 0.16000 0.16000 0.16000 0.16001 0.16005 0.16014 0.16074 0.16201 0.18297 0.19930 0.21869 0.21903 0.21935 0.21962 0.22102 0.22192 0.22999 0.23124 0.23214 0.24703 0.24894 0.24979 0.25549 0.26522 0.27228 0.28971 0.29053 0.29498 0.29817 0.30297 0.30764 0.32459 0.32774 0.32808 0.32822 0.32836 0.32837 0.32853 0.32857 0.32885 0.32931 0.33089 0.33320 0.33568 0.33637 0.33713 0.33924 0.33964 0.33995 0.34115 0.34141 0.34839 0.35220 0.35747 0.37999 0.40930 0.41746 0.43281 0.43574 0.44614 0.45402 0.46090 0.48214 0.49618 0.53756 0.54890 0.93903 0.97754 RFO step: Lambda=-1.63545280D-06. 1 2 3 0.00220739 0.00000274 0.00000000 0.00000281 0.00000234 0.00000234 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A73 A74 A75 A76 A77 A78 A79 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 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.10047 3.09788 3.57226 3.68675 2.82135 2.64931 2.37200 2.67426 2.62938 1.93242 2.92094 2.92375 2.09796 2.09721 2.92099 2.09762 2.09684 2.89815 2.09093 2.09256 2.91777 2.09623 2.09596 2.08357 2.08835 2.65491 2.65345 2.09067 2.09095 2.08903 2.88167 2.08200 2.08192 2.65912 2.06939 2.66449 2.06975 2.69120 2.68985 2.07228 2.06272 2.08551 2.08557 2.08950 2.13190 1.87228 1.86032 1.88423 1.85961 1.83502 2.02075 2.23082 2.05296 1.99940 1.96682 1.90521 1.90498 1.91378 1.91128 1.85860 1.97391 1.90944 1.90755 1.90622 1.90744 1.85553 1.94464 1.91304 1.91524 1.90605 1.90723 1.87632 1.96994 1.90580 1.90540 1.91197 1.91198 1.85521 1.94494 1.80702 1.89372 1.95151 1.93935 1.92243 2.05995 2.07470 2.14697 1.93713 1.93776 1.94596 1.87810 1.88112 1.88099 1.88553 1.81151 1.81102 1.99452 1.99613 1.94436 2.06000 2.09890 2.12380 2.07540 2.09897 2.10837 2.04529 2.14035 2.09744 2.10163 2.08795 2.09358 2.08449 2.11159 2.08707 1.93768 1.93657 1.91107 1.89771 1.88998 1.88959 2.18340 1.87443 2.22529 0.32263 -2.76073 2.65021 -0.43315 -1.65300 1.54683 1.15381 -3.00569 -0.97148 -1.14815 0.97554 3.00975 3.13784 -1.02167 1.01255 1.49777 -2.68510 -0.64290 0.03868 -3.11408 3.12987 -0.02640 -0.01233 3.11459 -3.13801 -0.00793 0.00417 3.13425 3.13743 1.00848 -1.01662 1.00665 -1.12229 3.13579 -1.01833 3.13591 1.11081 3.14077 1.02903 -1.02771 -1.01649 -3.12822 1.09822 1.01691 -1.09483 3.13161 3.14106 -1.01114 1.01035 -1.01139 1.11959 3.14109 1.01186 -3.14035 -1.11885 3.07361 1.06057 -1.09532 -1.09376 -3.10680 1.02050 0.95424 -1.05880 3.06850 -1.04373 1.04439 -3.14113 3.11194 -1.08313 1.01454 1.08327 -3.11179 -1.01413 -3.10915 -0.00052 -0.02837 3.08026 3.11155 0.00211 0.03127 -3.07818 -1.06034 1.05212 3.13689 -3.06665 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-0.00428 0.00028 0.00009 0.00017 0.00000 -0.00054 0.00054 0.00004 0.00002 0.00005 0.00009 0.00002 0.00007 0.00005 0.00003 0.00000 -0.00005 0.00003 -0.00002 0.00003 0.00003 -0.00001 0.00007 0.00045 0.00034 0.00008 0.00009 0.00003 0.00013 0.00006 0.00006 -0.00036 0.00002 -0.00027 0.00005 0.00007 0.00012 0.00008 -0.00005 -0.00005 -0.00003 -0.00003 -0.00014 -0.00008 -0.00043 -0.00025 -0.00039 0.00162 0.00005 0.00041 0.00001 -0.00041 -0.00008 -0.00004 -0.00010 0.00016 0.00016 -0.00010 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00004 0.00000 0.00017 -0.00009 -0.00018 -0.00005 0.00014 0.00000 -0.00014 -0.00001 0.00006 0.00005 0.00004 -0.00001 0.00050 0.00024 -0.00028 -0.00006 -0.00034 0.00062 0.00039 -0.00098 -0.00006 -0.00005 -0.00007 0.00000 0.00010 0.00008 -0.00040 0.00019 0.00013 0.00007 0.00009 -0.00009 0.00046 -0.00044 -0.00003 0.00060 -0.00052 -0.00009 0.00011 0.00031 -0.00042 0.00027 -0.00017 -0.00010 0.00010 -0.00020 0.00010 -0.00025 -0.00029 -0.00072 0.00021 0.00058 0.00052 0.00014 0.00029 -0.00043 0.00064 0.00016 0.00021 -0.00027 0.00041 -0.00007 0.00049 0.00048 0.00051 0.00121 0.00120 0.00123 0.00094 0.00092 0.00095 0.00110 0.00105 0.00101 -0.00104 -0.00033 0.00010 0.00010 -0.00093 -0.00092 -0.00188 -0.00115 -0.00089 -0.00016 -0.00089 -0.00089 -0.00092 -0.00102 -0.00102 -0.00104 -0.00082 -0.00082 -0.00085 0.00075 0.00086 0.00064 0.00076 0.00087 0.00065 0.00083 0.00093 0.00071 -0.00065 -0.00067 -0.00071 -0.00066 -0.00068 -0.00072 -0.00063 -0.00065 -0.00069 -0.00094 -0.00138 -0.00069 -0.00085 -0.00129 -0.00059 -0.00081 -0.00125 -0.00055 0.00019 0.00013 0.00015 0.00033 0.00026 0.00029 0.00022 0.00015 0.00018 0.00027 -0.00002 0.00083 0.00053 -0.00017 0.00016 -0.00073 -0.00041 -0.00032 -0.00042 -0.00042 -0.00034 -0.00044 -0.00044 -0.00037 -0.00047 -0.00047 -0.00037 -0.00020 -0.00006 0.00011 0.00018 0.00012 -0.00015 -0.00022 -0.00012 -0.00029 -0.00013 -0.00030 0.00021 0.00028 0.00022 0.00029 3.10069 3.09805 3.56799 3.68703 2.82144 2.64949 2.37200 2.67373 2.62991 1.93246 2.92096 2.92380 2.09805 2.09723 2.92106 2.09767 2.09687 2.89816 2.09089 2.09259 2.91776 2.09626 2.09599 2.08356 2.08842 2.65536 2.65379 2.09075 2.09104 2.08906 2.88180 2.08207 2.08197 2.65875 2.06941 2.66422 2.06980 2.69128 2.68997 2.07236 2.06266 2.08546 2.08554 2.08947 2.13176 1.87220 1.85990 1.88398 1.85922 1.83664 2.02080 2.23123 2.05297 1.99899 1.96675 1.90517 1.90487 1.91394 1.91144 1.85850 1.97394 1.90942 1.90754 1.90622 1.90741 1.85556 1.94465 1.91321 1.91516 1.90588 1.90719 1.87646 1.96994 1.90566 1.90540 1.91203 1.91202 1.85525 1.94493 1.80753 1.89396 1.95122 1.93929 1.92209 2.06057 2.07509 2.14599 1.93707 1.93771 1.94589 1.87810 1.88122 1.88107 1.88513 1.81170 1.81114 1.99459 1.99622 1.94428 2.06047 2.09846 2.12377 2.07600 2.09845 2.10827 2.04541 2.14067 2.09702 2.10189 2.08778 2.09348 2.08459 2.11139 2.08717 1.93743 1.93628 1.91036 1.89792 1.89056 1.89011 2.18354 1.87472 2.22487 0.32326 -2.76058 2.65041 -0.43343 -1.65259 1.54676 1.15430 -3.00522 -0.97097 -1.14693 0.97674 3.01098 3.13877 -1.02074 1.01350 1.49887 -2.68405 -0.64189 0.03764 -3.11441 3.12996 -0.02630 -0.01325 3.11367 -3.13989 -0.00909 0.00328 3.13409 3.13653 1.00759 -1.01754 1.00563 -1.12331 3.13475 -1.01915 3.13509 1.10996 3.14152 1.02989 -1.02707 -1.01572 -3.12735 1.09887 1.01773 -1.09390 3.13232 3.14041 -1.01182 1.00964 -1.01205 1.11892 3.14037 1.01122 -3.14100 -1.11954 3.07267 1.05918 -1.09600 -1.09460 -3.10809 1.01991 0.95344 -1.06005 3.06795 -1.04354 1.04451 -3.14098 3.11227 -1.08287 1.01482 1.08349 -3.11164 -1.01395 -3.10888 -0.00054 -0.02755 3.08079 3.11138 0.00226 0.03053 -3.07859 -1.06067 1.05170 3.13647 -3.06699 -0.95462 1.13015 0.94590 3.05826 -1.14015 0.00538 3.13814 -3.10245 0.03030 -0.01100 3.13848 3.09793 -0.03577 3.14012 0.00740 0.01281 -3.11991 -3.13642 -0.00261 -0.00992 3.12389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000632 0.000055 0.008541 0.002207 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.177549e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 2 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 20 3 4 12 14 11 21 21 17 21 44 8 9 22 23 10 24 25 11 26 27 13 28 29 30 31 15 16 34 35 36 20 32 33 18 37 19 38 18 19 39 40 41 42 43 1.6407 1.6393 1.8904 1.9509 1.493 1.402 1.2552 1.4152 1.3914 1.0226 1.5457 1.5472 1.1102 1.1098 1.5457 1.11 1.1096 1.5336 1.1065 1.1073 1.544 1.1093 1.1091 1.1026 1.1051 1.4049 1.4041 1.1063 1.1065 1.1055 1.5249 1.1017 1.1017 1.4071 1.0951 1.41 1.0953 1.4241 1.4234 1.0966 1.0915 1.1036 1.1036 1.1057 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A73 A74 A75 A76 A77 A78 A79 3 3 3 4 4 12 11 17 17 21 8 8 8 9 9 22 7 7 7 10 10 24 7 7 7 11 11 26 8 8 8 13 13 28 2 2 2 9 9 30 1 1 15 10 10 10 34 34 35 1 1 1 20 20 32 12 12 18 12 12 19 6 6 18 15 15 17 16 16 17 14 14 14 41 41 42 2 2 5 1 1 1 1 1 1 2 6 6 6 7 7 7 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 13 13 13 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 20 20 20 21 21 21 4 12 14 12 14 14 21 21 44 44 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 13 28 29 28 29 29 9 30 31 30 31 31 15 16 16 34 35 36 35 36 36 20 32 33 32 33 33 18 37 37 19 38 38 18 19 19 17 39 39 17 40 40 41 42 43 42 43 43 5 6 6 122.1489 107.2738 106.5887 107.9586 106.5478 105.1389 115.7806 127.8168 117.626 114.5572 112.6908 109.1603 109.1472 109.6515 109.5084 106.49 113.097 109.4026 109.2947 109.2186 109.2882 106.3139 111.4198 109.6092 109.7353 109.2087 109.2765 107.5054 112.8691 109.1943 109.1715 109.5478 109.5482 106.2957 111.4371 103.5348 108.502 111.8132 111.1164 110.1472 118.0267 118.8714 123.0123 110.9892 111.0254 111.4954 107.607 107.78 107.7726 108.033 103.7916 103.7636 114.2775 114.3696 111.4038 118.0296 120.258 121.6845 118.9115 120.2619 120.8006 117.1867 122.6333 120.1746 120.4143 119.6304 119.9533 119.4328 120.9854 119.5803 111.0207 110.9573 109.4965 108.7306 108.2881 108.2654 125.0997 107.3969 127.4999 -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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D97 D98 D99 D100 D101 D102 D103 D104 D105 3 3 4 4 14 14 3 3 3 4 4 4 12 12 12 21 21 21 11 11 21 21 44 44 17 17 44 44 9 9 9 22 22 22 23 23 23 8 8 8 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 1 1 16 16 1 1 15 15 1 1 1 32 32 32 33 33 33 12 12 37 37 12 12 38 38 6 6 19 19 6 6 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 21 21 17 17 17 17 21 21 21 21 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 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 15 16 15 16 15 16 20 32 33 20 32 33 20 32 33 9 30 31 5 6 18 19 18 19 2 5 2 5 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 13 28 29 13 28 29 13 28 29 2 30 31 2 30 31 2 30 31 34 35 36 34 35 36 34 35 36 18 37 18 37 19 38 19 38 41 42 43 41 42 43 41 42 43 17 39 17 39 17 40 17 40 15 39 15 39 16 40 16 18.4852 -158.1782 151.8457 -24.8177 -94.71 88.6266 66.1085 -172.2135 -55.6615 -65.7839 55.8942 172.4461 179.7848 -58.5372 58.0148 85.816 -153.8447 -36.8354 2.2162 -178.4236 179.3283 -1.5127 -0.7063 178.4527 -179.7948 -0.4546 0.2389 179.5791 179.7612 57.7819 -58.2481 57.6768 -64.3025 179.6675 -58.3461 179.6746 63.6446 179.9528 58.9594 -58.8835 -58.2403 -179.2338 62.9233 58.2645 -62.7289 179.4282 179.9694 -57.9343 57.8888 -57.9483 64.1481 179.9711 57.975 -179.9286 -64.1056 176.105 60.766 -62.757 -62.6678 -178.0067 58.4702 54.674 -60.6649 175.812 -59.8016 59.8389 -179.9738 178.3009 -62.0586 58.1288 62.067 -178.2926 -58.1052 -178.1412 -0.0296 -1.6258 176.4859 178.279 0.1208 1.7915 -176.3667 -60.7533 60.282 179.7305 -175.7059 -54.6706 64.7779 54.2172 175.2525 -65.299 0.3296 179.8132 -177.7537 1.73 -0.6407 179.8152 177.5073 -2.0369 179.9224 0.4404 0.7416 -178.7404 -179.7161 -0.1655 -0.5814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2297999999998 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4.986253 4.338744 2.871350 2.478542 7.156808 7.868407 5.743002 9.307186 5.357495 2.426142 10.184460 4.709309 2.806349 1.392948 1.407310 2.450783 0.000000 2.687293 10.194301 3.125774 3.125457 8.886865 8.090045 13.289147 13.986587 11.887578 15.408883 11.347134 4.104484 16.213281 1.520113 4.923883 4.874181 6.715316 6.192329 6.152045 0.000000 6.886359 1.380868 7.638403 7.298523 1.208954 1.407836 4.523941 5.528072 3.089700 6.924307 2.423837 5.178489 8.026589 7.468177 4.922974 4.370872 2.510030 3.751756 2.980078 8.968192 0.000000 11.794474 4.044936 12.496917 12.019246 5.155735 6.170450 1.107513 2.175021 2.178045 2.764715 2.758140 10.112709 4.186404 12.471620 9.805491 9.211603 7.452927 8.542918 7.845490 13.956543 5.030641 0.000000 11.271198 4.147244 12.146246 11.344741 4.440262 6.071935 1.108115 2.174473 2.176334 2.767240 2.748462 9.658819 4.187482 11.863399 9.589073 8.582974 7.183518 8.445885 7.268140 13.308400 4.731500 1.770237 0.000000 11.696969 5.049751 12.321776 11.723625 5.695520 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9.841461 7.889885 11.159177 7.457410 2.172853 12.028778 3.794205 3.451682 1.095263 3.447125 3.926444 2.183848 4.968969 5.141006 9.909780 8.953055 10.170801 9.248442 7.129283 8.299045 11.806664 11.023271 8.367839 7.172329 3.278288 4.313815 11.587451 12.339902 12.982274 4.339662 0.000000 5.005659 4.589360 5.056556 6.185434 4.927937 2.636373 8.283197 9.189876 6.759582 10.678754 6.075461 3.408854 11.679034 5.855987 2.169886 3.928634 2.188644 1.096604 3.460533 7.223194 4.025642 8.643489 8.619436 9.074920 9.058424 6.572375 6.598609 10.953759 10.940874 6.503523 6.454020 6.038308 5.332868 11.619405 11.632202 12.711814 2.524739 5.022751 0.000000 5.030058 4.143658 6.219221 5.137795 2.214993 2.736146 6.646686 7.486385 5.428392 8.801255 4.945962 3.422498 9.791773 5.802608 3.943438 2.182705 2.179795 3.453386 1.091542 7.189203 2.742686 7.398022 6.486614 7.855549 7.010428 4.741698 5.928034 9.376538 8.681986 5.885881 4.651643 5.260063 5.956644 9.472485 10.117151 10.735086 5.037523 2.532989 4.356851 0.000000 3.001591 10.939900 2.920383 3.694329 9.820171 8.729586 14.248906 15.064722 12.856887 16.474464 12.197446 4.673940 17.371715 2.179599 5.254605 5.643021 7.352672 6.616877 6.935046 1.103605 9.762433 14.879397 14.203137 15.224131 14.571169 12.267233 13.042576 17.016486 16.436041 12.880260 12.063282 3.125397 2.549853 16.986113 17.552202 18.372783 4.889596 5.599862 7.267642 7.773788 0.000000 2.996095 10.875553 3.693925 2.909376 9.413627 8.748439 13.891225 14.661131 12.592332 16.002920 11.995681 4.672745 16.868346 2.178826 5.660372 5.237416 7.355373 6.943842 6.609808 1.103638 9.585631 14.604614 13.732926 14.927733 14.083293 11.907049 12.902133 16.620235 15.867370 12.772063 11.732713 2.550135 3.125347 16.407356 17.141281 17.831499 5.626703 4.854586 7.788750 7.257815 1.793933 0.000000 3.825506 11.107229 4.331645 4.324000 9.831138 9.008710 14.359336 15.278371 13.052364 16.614119 12.266517 5.204488 17.599139 2.161818 5.938885 5.884691 7.682230 7.160685 7.120726 1.105714 9.900286 14.970644 14.187072 15.552626 14.806257 12.487428 13.370334 17.139313 16.466312 12.930395 11.986004 2.590567 2.595170 17.230176 17.878772 18.550064 5.796842 5.700241 7.885112 7.820346 1.790637 1.790407 0.000000 6.593220 2.272448 7.023696 7.440642 3.219966 1.022590 6.026708 7.042872 4.534125 8.487213 3.764606 4.735461 9.584620 7.397624 3.969398 4.541523 2.095336 2.565533 3.389433 8.874057 2.040678 6.335343 6.379327 6.987427 7.032655 4.509641 4.441771 8.702605 8.739732 4.187583 4.239923 7.269922 7.004762 9.619861 9.586571 10.580080 4.681696 5.520534 2.329511 3.746992 9.121129 9.319692 9.486389 0.000000 0.8142780 0.0628099 0.0610195 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= 238 238 238 238 238 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 77537 LenC2= 11057 LenP2D= 33635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.06D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 237 237 237 237 237 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1336.86096390581 -1336.82753843847 0.033425467341 -1337.40943373369 -0.581895295225 -1337.47389347946 -0.064459745763 -1337.60265133994 -0.128757860481 -1337.61626582297 -0.013614483035 -1337.61771701845 -0.001451195474 -1337.61798588523 -0.000268866779 -1337.61802696091 -0.000041075688 -1337.61802753196 -0.000000571048 -1337.61803234993 -0.000004817969 -1337.61803449487 -0.000002144940 -1337.61803351594 0.000000978927 -1337.61803474372 -0.000001227778 -1337.61803476611 -0.000000022390 -1337.61803476687 -0.000000000754 -1337.61803476691 -0.000000000040 -1337.61803476692 -0.000000000015 -1337.61803476690 0.000000000016 -1337.61803477 19 1.333950660799e+03 -6.629208306899e+03 2.211767738936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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. 1.73350688e+00 6.39082341e-01 -2.17895555e+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 40 41 42 43 44 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.042348495 0.062711754 -0.088209549 -0.005253238 -0.010081714 -0.011983058 -0.082204979 -0.160116140 -0.035849192 0.012376900 0.061505212 0.174719466 -0.000220839 0.049780463 0.045233528 -0.005083770 0.005944157 0.008662446 -0.001727283 -0.001398759 0.002327133 0.002790160 0.003264147 -0.002174998 -0.000258269 0.002053698 0.003063862 0.000573778 0.000023903 0.000494467 -0.000563490 -0.005395601 -0.006400287 0.052845248 -0.001314607 -0.022107042 0.005945132 0.001163141 0.002126436 -0.030636306 0.050270781 -0.039216638 -0.012493171 -0.011157797 -0.007964938 -0.005160225 0.009730404 0.009594879 0.017343930 -0.005099955 -0.013729079 0.001421556 0.002365015 0.003234649 0.007518526 0.008095153 0.006442993 -0.012896872 -0.000351611 0.006237844 -0.012121364 -0.051951153 -0.044178177 0.000738391 -0.001283277 -0.000807000 -0.000097209 0.000944690 0.000894250 0.000612740 -0.001628808 -0.001256384 -0.000535606 0.001578926 0.000512229 0.001892202 0.001584519 -0.002985578 0.001488326 0.000530621 -0.003439652 -0.000358288 -0.000968932 -0.001089438 -0.001164367 0.000786243 0.000134664 0.006314919 0.004440435 0.004161670 0.002672039 0.001246994 0.001090913 0.004610957 -0.005856232 0.006282631 0.003805596 -0.007886374 0.004337397 -0.003789084 0.002256528 0.004902400 -0.000299346 -0.006733505 -0.000741845 0.006490900 0.001811840 0.001051823 -0.000253463 0.001165475 0.001736820 -0.000914924 -0.001203124 -0.000182746 0.002164932 -0.003373912 -0.004200307 -0.002178252 -0.002969113 -0.002188743 0.000329412 -0.002781733 -0.000496333 0.001587865 0.000195979 0.002305359 0.000143462 0.003328898 -0.003585735 0.002194880 0.004773370 0.003238863 0.174719466 0.027781975 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1337.69904432265 -1337.69906223559 -0.000017912947 -1337.69905611237 0.000006123218 -1337.69906299199 -0.000006879611 -1337.69906333085 -0.000000338860 -1337.69906336742 -0.000000036574 -1337.69906337506 -0.000000007636 -1337.69906337565 -0.000000000589 -1337.69906337568 -0.000000000030 -1337.69906337567 0.000000000001 -1337.69906338 10 1.332018934807e+03 -6.518436022289e+03 2.157925031123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 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 V V V V V V V V V V V V V V V V V V -88.276904 -18.815363 -18.768544 -18.748412 -18.748398 -14.066215 -10.067394 -9.985043 -9.962885 -9.953621 -9.952229 -9.939291 -9.937030 -9.936850 -9.926315 -9.906300 -9.903929 -9.901607 -9.894213 -9.893470 -9.883023 -7.869339 -5.889210 -5.887432 -5.886172 -1.026260 -0.950902 -0.945431 -0.893632 -0.860233 -0.804831 -0.740981 -0.733200 -0.718552 -0.707458 -0.699774 -0.659498 -0.638481 -0.607157 -0.592885 -0.579055 -0.554770 -0.540012 -0.535215 -0.520895 -0.513681 -0.489436 -0.472085 -0.439848 -0.437378 -0.431505 -0.428929 -0.423259 -0.418949 -0.414332 -0.407547 -0.397980 -0.390381 -0.383305 -0.376896 -0.375092 -0.368958 -0.359401 -0.358469 -0.352504 -0.348063 -0.336680 -0.334482 -0.330305 -0.316528 -0.311975 -0.303381 -0.293909 -0.291385 -0.285951 -0.280836 -0.260621 -0.254709 -0.248064 -0.236335 -0.226014 -0.223523 -0.222869 -0.217657 -0.077652 -0.064869 -0.061845 -0.023694 -0.001870 0.005084 0.019432 0.033861 0.050305 0.075541 0.077800 0.081067 0.082555 0.092399 0.095242 0.100840 0.103113 0.114807 0.131874 0.135083 0.139128 0.139150 0.143445 0.146270 0.150964 0.155611 0.160184 0.164366 0.165471 0.174269 0.174750 0.179053 0.182025 0.183635 0.185813 0.195308 0.202689 0.206805 0.213855 0.219687 0.225297 0.233051 0.242309 0.246413 0.247376 0.254415 0.258338 0.260992 0.271953 0.274415 0.275678 0.278290 0.280572 0.287706 0.294824 0.299515 0.302066 0.308389 0.315746 0.318487 0.325926 0.331887 0.337979 0.348812 0.350147 0.358894 0.361999 0.363706 0.373999 0.379673 0.390817 0.395174 0.408460 0.410546 0.413246 0.416311 0.433515 0.437337 0.453081 0.468923 0.473268 0.477935 0.486070 0.498639 0.504375 0.511123 0.523812 0.531610 0.566929 0.579078 0.590806 0.595605 0.613862 0.617182 0.632137 0.641254 0.659310 0.663284 0.697998 0.711272 0.730464 0.745820 0.768526 0.777673 0.781494 0.793723 0.797550 0.814796 0.827145 0.845304 0.854600 0.872846 0.881336 0.888477 0.897706 0.909395 0.917041 0.923462 0.944295 0.962618 0.965293 0.982861 0.988620 0.992170 0.995692 1.010285 1.020660 1.025485 1.065559 1.072805 1.073675 1.080844 1.083069 1.092242 1.105451 1.116525 1.127880 1.141155 1.151951 1.168869 1.183274 1.197076 1.236906 1.244823 1.262469 1.294386 1.332202 1.356732 1.399761 1.419638 1.455986 1.481388 1.513812 1.683525 1.730075 5.082603 5.152587 5.183935 7.395580 22.267083 22.369775 22.471145 22.486873 22.527711 22.542385 22.550894 22.592449 22.607595 22.614997 22.634885 22.661731 22.671140 22.690308 22.754781 31.475573 41.432950 41.452896 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74103 1.22738 0.97771 1.00547 1.13034 0.62531 1.79755 1.79707 1.79688 0.20959 0.20874 0.20882 0.70226 0.70474 0.70136 0.51643 0.37016 0.38297 1.13237 0.85935 0.94691 0.89527 0.99253 1.21996 1.21048 0.20418 0.43027 0.41151 1.13286 0.85894 0.97653 1.01972 1.17084 0.89347 1.19582 0.48050 0.33084 0.50326 1.13287 0.85893 0.97689 1.02104 1.23545 1.15099 0.87233 0.51352 0.47963 0.31602 1.13252 0.85918 0.97353 0.85603 1.27664 1.04496 1.06333 0.43057 0.29422 0.33300 1.15907 0.83119 0.82007 0.74115 0.97779 1.06576 1.09508 0.13969 0.29490 0.34084 1.17430 0.81425 0.72299 0.62443 0.86086 0.89953 0.89309 0.07387 0.16077 0.13762 1.17432 0.81424 0.72518 0.61347 0.86967 0.89563 0.88475 0.07094 0.16451 0.13918 1.17428 0.81423 0.72634 0.61078 0.87342 0.90448 0.89032 0.09189 0.16003 0.12879 1.17431 0.81429 0.72460 0.60722 0.86364 0.89784 0.88810 0.08765 0.16822 0.12832 1.17446 0.81410 0.74884 0.63065 0.71287 0.90770 0.95009 0.04279 0.16187 0.16520 1.17442 0.81392 0.74353 0.59431 0.80623 0.90258 0.87039 -0.02138 0.09540 0.10792 1.17426 0.81436 0.72489 0.68508 0.90397 0.90826 0.88744 0.20433 0.21438 0.17676 1.17443 0.81411 0.73263 0.72409 0.87411 0.85485 0.87964 0.11149 0.17261 0.16822 1.17439 0.81405 0.75479 0.54166 0.92366 0.86388 0.82535 0.07867 0.15511 0.10381 1.17439 0.81401 0.75391 0.55844 0.89656 0.85645 0.85792 -0.03326 0.17141 0.19637 1.17442 0.81410 0.76903 0.30640 0.81994 0.88947 0.85379 -0.07859 -0.04642 -0.00310 1.17433 0.81410 0.74714 0.55699 0.89957 0.86695 0.86144 0.10686 0.17918 0.22558 1.17434 0.81408 0.75112 0.55985 0.92890 0.86560 0.83242 0.09394 0.17562 0.13855 1.17420 0.81441 0.72418 0.68716 0.84441 0.94369 0.93520 0.10063 0.21227 0.19940 1.17450 0.81430 0.80039 0.14055 0.82847 0.83234 0.81097 0.10740 0.11659 0.11422 0.51334 0.29887 0.51277 0.28979 0.51324 0.29706 0.51317 0.29147 0.51147 0.25653 0.51198 0.28008 0.51411 0.29141 0.51396 0.28904 0.51567 0.25776 0.51013 0.25508 0.50663 0.23411 0.50664 0.23568 0.51075 0.27730 0.51081 0.27919 0.51120 0.27166 0.50619 0.20325 0.50707 0.20925 0.51375 0.24942 0.50435 0.18502 0.50488 0.23923 0.50472 0.23866 0.50507 0.26673 0.48889 0.17541 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.896178 -0.302830 -0.562780 -0.557676 -0.263987 -0.465525 -0.361716 -0.351891 -0.374558 -0.354192 -0.308569 -0.087324 -0.693719 -0.506182 -0.235370 -0.246195 0.500953 -0.432150 -0.334422 -0.635551 0.260263 0.187799 0.197438 0.189699 0.195366 0.232003 0.207944 0.194478 0.197007 0.226562 0.234783 0.259256 0.257682 0.211949 0.210001 0.217145 0.290562 0.283689 0.236825 0.310632 0.255895 0.256626 0.228200 0.335704 0.00000 1.70161481e+00 6.09892823e-01 -2.29374386e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3251 1.5502 -5.8301 7.4229 -129.7370 -137.1751 -138.3006 -20.5217 18.0464 6.6455 5.3339 -2.1042 -3.2297 -20.5217 18.0464 6.6455 108.9740 58.6543 40.3569 25.5654 157.9234 -109.2972 49.3035 9.4111 10.5089 -16.1687 -20381.1488 -716.1091 -1289.8385 -1109.0366 647.4108 -378.1441 -26.7843 292.5309 -41.2643 -3810.7687 -3934.8613 -299.5698 44.0601 100.3935 -66.8845 0 -1337.6990634 4.722E-9 1.172E-4 3.9656036,-1.5643937,-2.4012099,-15.2573962,13.4170498,4.9407929 C01 [X(C15H23N1O4S1)] 1.7016148 0.6098928 -2.2937439 @ 0.000638373 0.000073285 -0.000319316 0.000144284 -0.000002897 -0.000005501 -0.000030870 -0.000081604 -0.000007622 0.000008620 0.000025345 0.000069309 0.000028362 0.000085313 0.000108136 -0.000348328 -0.000003139 0.000132455 0.000000101 0.000017408 -0.000036800 -0.000005350 -0.000006763 0.000006316 -0.000005754 -0.000035866 0.000036912 0.000012326 0.000016309 0.000004735 -0.000044948 -0.000035834 0.000031378 -0.000756222 -0.000018447 0.000407296 0.000017775 0.000005215 0.000014184 -0.000048982 0.000027228 -0.000007538 0.000236244 -0.000011049 -0.000124789 0.000195945 -0.000026334 -0.000125575 0.000234860 -0.000073788 -0.000118454 -0.000158243 0.000028029 0.000108631 -0.000158723 0.000017693 0.000079840 -0.000170272 -0.000013013 0.000084796 0.000026806 -0.000021092 -0.000161960 0.000010867 0.000012314 -0.000006049 0.000018625 0.000000212 -0.000006461 -0.000002057 0.000001959 0.000000439 0.000004796 0.000002991 0.000000445 -0.000000081 0.000015648 -0.000026565 -0.000016429 0.000003660 -0.000010415 -0.000001182 -0.000003815 -0.000005495 0.000001702 0.000001293 -0.000006948 0.000036107 0.000004425 -0.000003507 0.000004457 0.000000573 -0.000011479 0.000010467 0.000018510 -0.000019643 0.000001055 -0.000003633 -0.000019135 0.000001688 0.000003561 -0.000016475 -0.000006512 0.000016292 -0.000000061 -0.000020789 0.000003679 -0.000013669 -0.000012186 0.000006886 0.000016772 -0.000021806 -0.000000111 0.000006336 0.000002051 -0.000008357 0.000000219 -0.000014514 0.000001637 0.000006180 0.000047670 0.000012926 0.000005562 0.000035845 -0.000019308 -0.000024895 0.000077640 -0.000009574 -0.000020236 0.000026582 -0.000027767 -0.000021352 290.2297999999998 AuxInfo=1/0/N:13,20,10,14,8,7,9,18,19,15,16,11,17,12,21,6,5,3,4,2,1/E:(8,9)(10,11)(18,19)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:44SOO1O1O1NCCCCCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s7;s7;s8;s2s9;s1;s10;s1;s12;s12;s6;s15s17;s16s17;s14;s2s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s13;s13;s13;s15;s16;s18;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000267634 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H23NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2297999999998 0 1 AuxInfo=1/0/N:13,20,10,14,8,7,9,18,19,15,16,11,17,12,21,6,5,3,4,2,1/E:(8,9)(10,11)(18,19)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:44SOO1O1O1NCCCCCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s7;s7;s8;s2s9;s1;s10;s1;s12;s12;s6;s15s17;s16s17;s14;s2s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s13;s13;s13;s15;s16;s18;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25076.inp" -scrdir="/scratch/" chk=000267634-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 000267634 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000698 0.000123 0.082874 0.025698 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.438400e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1690.7929757955 264 608 264 84 84 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2297999999998 AuxInfo=1/0/N:13,20,10,14,8,7,9,18,19,15,16,11,17,12,21,6,5,3,4,2,1/E:(8,9)(10,11)(18,19)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:44SOO1O1O1NCCCCCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s7;s7;s8;s2s9;s1;s10;s1;s12;s12;s6;s15s17;s16s17;s14;s2s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s13;s13;s13;s15;s16;s18;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.298283 0.000000 1.640697 8.978188 0.000000 1.639326 8.863592 2.870838 0.000000 7.100900 2.358972 8.126248 7.327515 0.000000 6.091682 2.251214 6.732869 6.783834 2.374441 0.000000 11.425341 3.871981 12.251001 11.587199 4.542754 5.850640 0.000000 12.152479 5.074256 12.936167 12.184744 5.569527 6.858115 1.545694 0.000000 10.028903 2.500951 10.782035 10.282937 3.382257 4.376505 1.547181 2.574488 0.000000 13.577173 6.415800 14.417037 13.553175 6.849573 8.293890 2.579331 1.545723 3.959121 0.000000 9.521142 1.492993 10.310524 9.935675 2.791525 3.636848 2.545370 3.931033 1.533637 5.124686 0.000000 1.890360 6.411323 2.847325 2.858642 5.334893 4.202238 9.627262 10.419780 8.209227 11.855688 7.655993 0.000000 14.421133 7.648420 15.217698 14.296185 7.992109 9.388548 3.957913 2.574542 5.149009 1.544018 6.468013 12.765235 0.000000 1.950946 9.039135 2.885445 2.883643 7.812132 6.901192 12.307102 13.201078 10.963804 14.569525 10.229462 3.050568 15.542090 0.000000 2.836034 5.967398 3.087831 4.088901 5.425539 3.722608 9.452149 10.286864 7.960948 11.767083 7.350464 1.404918 12.706162 3.851213 0.000000 2.847517 5.780130 4.108474 3.148208 4.295015 3.761152 8.689842 9.472345 7.361172 10.851455 6.855028 1.404144 11.768071 3.797464 2.468796 0.000000 4.678154 3.633714 5.386104 5.404499 3.025693 1.415160 7.047995 7.966685 5.590444 9.411328 4.940880 2.788351 10.435715 5.548610 2.457067 2.446758 0.000000 4.147169 4.630220 4.474370 5.219070 4.425068 2.423306 8.217674 9.107958 6.711372 10.588505 6.055340 2.410783 11.578545 5.056919 1.407145 2.832124 1.424124 0.000000 4.164092 4.389470 5.238771 4.529384 2.937862 2.490237 7.329801 8.178878 5.990322 9.562114 5.445418 2.423636 10.542260 5.022730 2.852042 1.409987 1.423407 2.468201 0.000000 2.823736 10.542429 3.329939 3.324792 9.262265 8.388214 13.757991 14.605540 12.419779 15.971898 11.727674 4.385334 16.899877 1.524917 5.173974 5.140025 7.015310 6.465378 6.444059 0.000000 7.069799 1.401958 7.885246 7.541866 1.255209 1.391406 4.618250 5.705435 3.234427 7.078507 2.452594 5.203781 8.240038 7.825597 4.967356 4.443834 2.520575 3.757379 3.037652 9.314566 0.000000 12.114273 4.143652 12.887863 12.386358 5.225631 6.303224 1.110193 2.179021 2.186685 2.803444 2.777327 10.274670 4.243214 12.925429 9.990258 9.408105 7.596703 8.691843 8.017004 14.404906 5.129854 0.000000 11.426428 4.181540 12.379452 11.510598 4.390264 6.062161 1.109793 2.178555 2.184539 2.808344 2.775128 9.663486 4.245985 12.196197 9.619708 8.619875 7.176026 8.442564 7.284507 13.635486 4.722692 1.778656 0.000000 12.295823 5.182810 12.950175 12.399472 5.997070 6.935560 2.182027 1.110010 2.801194 2.179668 4.224045 10.555610 2.801035 13.436150 10.304578 9.720294 8.075965 9.098456 8.433093 14.839396 5.930248 2.537075 3.095460 0.000000 11.626541 5.216606 12.452516 11.532965 5.289995 6.722936 2.180326 1.109602 2.803021 2.180267 4.223941 9.969123 2.802180 12.742826 9.952989 8.966827 7.688124 8.867389 7.746904 14.100626 5.586699 3.094590 2.530380 1.776314 0.000000 9.378004 2.767582 10.190893 9.496008 2.887218 4.152011 2.183370 2.812695 1.106475 4.254954 2.166320 7.621738 5.276859 10.398816 7.517244 6.690513 5.177110 6.373323 5.377082 11.813678 3.008631 3.100247 2.534088 3.136564 2.585515 0.000000 10.203050 2.705790 10.799756 10.539610 4.046597 4.493003 2.185635 2.814406 1.107334 4.254534 2.167834 8.381033 5.276758 11.244164 7.982486 7.678486 5.743182 6.695998 6.333131 12.693031 3.612336 2.540072 3.100506 2.584878 3.141847 1.785375 0.000000 14.155749 6.577563 14.955503 14.236896 7.315520 8.612975 2.805648 2.178808 4.245405 1.109276 5.238877 12.381077 2.181886 15.089485 12.197021 11.429129 9.822845 10.954031 10.092953 16.526440 7.416840 2.571975 3.132504 2.533339 3.094061 4.786227 4.441769 0.000000 13.579534 6.605042 14.527660 13.490055 6.749228 8.443611 2.804875 2.178407 4.247214 1.109135 5.239653 11.886071 2.181787 14.476785 11.902411 10.796736 9.507523 10.763766 9.528199 15.867642 7.146128 3.123542 2.576706 3.093453 2.533465 4.445375 4.787616 1.775141 0.000000 10.292945 2.053102 11.011503 10.818472 3.778890 4.279210 2.823852 4.264071 2.196447 5.293140 1.102580 8.410303 6.695555 10.919092 7.980332 7.705758 5.649636 6.633168 6.301332 12.434209 3.278028 2.600787 3.151397 4.455677 4.797398 3.098616 2.534365 5.172735 5.470550 0.000000 9.441534 2.120720 10.382091 9.767361 2.460522 3.893075 2.830521 4.264026 2.189629 5.301457 1.105107 7.620568 6.699055 10.015972 7.485160 6.686219 5.042509 6.279775 5.304278 11.503943 2.567794 3.171587 2.605385 4.797653 4.444151 2.509714 3.095540 5.487061 5.181969 1.810056 0.000000 2.458631 8.690701 3.760906 2.985586 7.272816 6.662742 11.811092 12.733809 10.540268 14.046828 9.778590 3.125030 15.048407 1.101750 4.124066 3.460523 5.357673 5.143119 4.634829 2.218280 7.429129 12.447625 11.612120 13.052130 12.264080 9.958454 10.920972 14.580476 13.880771 10.495072 9.459118 0.000000 2.458186 8.767881 2.984897 3.759060 7.794955 6.632607 12.231239 13.198017 10.854631 14.584622 10.024555 3.119721 15.613382 1.101702 3.530528 4.050443 5.348402 4.679332 5.088943 2.219353 7.654624 12.769280 12.168403 13.389514 12.824005 10.387402 11.083663 15.032472 14.532231 10.624653 9.868460 1.820309 0.000000 14.021731 7.784286 14.850827 13.783947 7.839384 9.332733 4.280915 2.841149 5.307250 2.198110 6.688078 12.441789 1.106333 15.194953 12.480310 11.405608 10.267110 11.433459 10.251723 16.505211 8.199539 4.808329 4.467155 3.163501 2.615873 5.201381 5.499715 3.108223 2.547656 7.082741 6.850714 14.692087 15.339495 0.000000 14.584262 7.761512 15.272582 14.520395 8.335374 9.487766 4.282092 2.842059 5.306446 2.198682 6.688154 12.918829 1.106483 15.783773 12.763805 12.010002 10.562088 11.614402 10.782264 17.143772 8.438547 4.468329 4.811830 2.615392 3.165340 5.497843 5.200229 2.548283 3.108554 6.854652 7.086353 15.359296 15.817592 1.785734 0.000000 15.435065 8.576170 16.267446 15.286242 8.903906 10.379681 4.776963 3.538037 6.089893 2.203843 7.320828 13.779469 1.105465 16.513470 13.741742 12.750798 11.441048 12.607783 11.521065 17.873115 9.191605 4.930159 4.934543 3.817481 3.818425 6.266380 6.265664 2.529584 2.529373 7.474213 7.481558 15.985759 16.590954 1.786883 1.786921 0.000000 2.935349 6.815941 2.603491 4.389905 6.469882 4.611842 10.369705 11.187513 8.855115 12.686532 8.245434 2.173351 13.604094 3.886944 1.095074 3.451399 3.460000 2.190425 3.946196 5.029390 5.923848 10.865666 10.593420 11.136877 10.878768 8.454814 8.789444 13.088283 12.870256 8.808701 8.446577 4.425177 3.415964 13.394624 13.606044 14.652962 0.000000 2.955264 6.525932 4.437305 2.702663 4.747756 4.666391 9.122010 9.841460 7.889885 11.159177 7.457409 2.172854 12.028778 3.794206 3.451682 1.095263 3.447124 3.926444 2.183848 4.968969 5.141006 9.909780 8.953055 10.170800 9.248441 7.129283 8.299044 11.806665 11.023271 8.367839 7.172329 3.278288 4.313815 11.587450 12.339902 12.982274 4.339662 0.000000 5.005659 4.589360 5.056556 6.185435 4.927938 2.636373 8.283198 9.189876 6.759582 10.678753 6.075461 3.408854 11.679034 5.855986 2.169886 3.928634 2.188644 1.096604 3.460533 7.223194 4.025642 8.643488 8.619437 9.074920 9.058424 6.572375 6.598608 10.953759 10.940874 6.503523 6.454020 6.038308 5.332868 11.619404 11.632202 12.711814 2.524738 5.022751 0.000000 5.030057 4.143658 6.219221 5.137795 2.214994 2.736146 6.646687 7.486385 5.428393 8.801255 4.945962 3.422498 9.791774 5.802607 3.943438 2.182705 2.179795 3.453385 1.091542 7.189203 2.742686 7.398022 6.486615 7.855549 7.010428 4.741698 5.928034 9.376539 8.681986 5.885881 4.651644 5.260063 5.956644 9.472485 10.117151 10.735087 5.037522 2.532989 4.356851 0.000000 3.001591 10.939901 2.920383 3.694329 9.820172 8.729586 14.248906 15.064722 12.856887 16.474464 12.197447 4.673940 17.371716 2.179599 5.254605 5.643021 7.352672 6.616877 6.935047 1.103606 9.762433 14.879397 14.203138 15.224131 14.571169 12.267233 13.042576 17.016486 16.436042 12.880260 12.063283 3.125397 2.549854 16.986113 17.552202 18.372784 4.889597 5.599863 7.267643 7.773788 0.000000 2.996096 10.875553 3.693925 2.909376 9.413628 8.748439 13.891226 14.661131 12.592333 16.002921 11.995682 4.672745 16.868347 2.178826 5.660373 5.237416 7.355373 6.943842 6.609809 1.103638 9.585631 14.604614 13.732927 14.927733 14.083293 11.907049 12.902133 16.620236 15.867370 12.772063 11.732714 2.550135 3.125347 16.407356 17.141281 17.831500 5.626703 4.854586 7.788750 7.257815 1.793934 0.000000 3.825506 11.107229 4.331645 4.324000 9.831139 9.008710 14.359336 15.278370 13.052364 16.614119 12.266517 5.204488 17.599139 2.161819 5.938886 5.884691 7.682230 7.160685 7.120726 1.105714 9.900286 14.970644 14.187073 15.552625 14.806257 12.487428 13.370334 17.139313 16.466311 12.930395 11.986004 2.590567 2.595170 17.230176 17.878772 18.550064 5.796842 5.700242 7.885112 7.820346 1.790638 1.790407 0.000000 6.593220 2.272447 7.023696 7.440642 3.219966 1.022590 6.026709 7.042871 4.534125 8.487213 3.764606 4.735461 9.584621 7.397624 3.969398 4.541523 2.095336 2.565533 3.389433 8.874057 2.040678 6.335343 6.379327 6.987427 7.032655 4.509641 4.441771 8.702605 8.739732 4.187583 4.239923 7.269922 7.004761 9.619861 9.586571 10.580081 4.681695 5.520534 2.329511 3.746992 9.121130 9.319692 9.486389 0.000000 C15H23NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2297999999998 AuxInfo=1/0/N:13,20,10,14,8,7,9,18,19,15,16,11,17,12,21,6,5,3,4,2,1/E:(8,9)(10,11)(18,19)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1,18.1,19.1/rA:44SOO1O1O1NCCCCCC3CCC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s7;s7;s8;s2s9;s1;s10;s1;s12;s12;s6;s15s17;s16s17;s14;s2s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s13;s13;s13;s15;s16;s18;s19;s20;s20;s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8142780 0.0628099 0.0610195 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= 15576 NPrTT= 77537 LenC2= 11057 LenP2D= 33635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.06D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 237 237 237 237 237 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1336.89720198411 -1336.39974220262 0.497459781493 -1337.27060589323 -0.870863690614 -1336.94006674404 0.330539149184 -1337.63961352025 -0.699546776209 -1337.63125890215 0.008354618104 -1337.66522015131 -0.033961249160 -1337.69848215452 -0.033262003214 -1337.69878887032 -0.000306715800 -1337.69904983536 -0.000260965038 -1337.69906813932 -0.000018303962 -1337.69902836406 0.000039775259 -1337.69902615564 0.000002208425 -1337.69902882969 -0.000002674054 -1337.69902879369 0.000000036001 -1337.69902884140 -0.000000047710 -1337.69902885056 -0.000000009158 -1337.69902885110 -0.000000000540 -1337.69902885112 -0.000000000020 -1337.69902885115 -0.000000000027 -1337.69902885 20 1.332018946470e+03 -6.518435921082e+03 2.157924969965e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 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= 34980 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135494. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 4.76D+02 1.06D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.91D+02 2.84D+00. 132 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 5.98D-01 9.75D-02. 132 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 2.07D-04 1.52D-03. 82 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 3.08D-08 1.36D-05. 7 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 2.65D-12 1.45D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.04D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 620 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.002 -15.401 178.444 -6.217 -18.988 158.558 462.246 -22.935 383.350 -40.024 -87.363 318.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3061.900S Fri Mar 2 09:27:33 2018 -88.27690 -18.81537 -18.76854 -18.74842 -18.74838 -14.06621 -10.06739 -9.98505 -9.96289 -9.95362 -9.95223 -9.93929 -9.93703 -9.93686 -9.92632 -9.90630 -9.90393 -9.90161 -9.89421 -9.89347 -9.88302 -7.86934 -5.88921 -5.88743 -5.88617 -1.02626 -0.95090 -0.94543 -0.89363 -0.86023 -0.80484 -0.74098 -0.73320 -0.71855 -0.70746 -0.69977 -0.65950 -0.63848 -0.60716 -0.59288 -0.57906 -0.55477 -0.54001 -0.53521 -0.52090 -0.51368 -0.48944 -0.47208 -0.43985 -0.43738 -0.43151 -0.42893 -0.42326 -0.41895 -0.41433 -0.40755 -0.39798 -0.39038 -0.38331 -0.37690 -0.37509 -0.36896 -0.35940 -0.35847 -0.35250 -0.34806 -0.33668 -0.33448 -0.33031 -0.31653 -0.31198 -0.30338 -0.29391 -0.29139 -0.28595 -0.28084 -0.26062 -0.25471 -0.24806 -0.23633 -0.22601 -0.22352 -0.22287 -0.21765 -0.07765 -0.06487 -0.06184 -0.02370 -0.00186 0.00508 0.01945 0.03386 0.05031 0.07554 0.07779 0.08106 0.08255 0.09239 0.09524 0.10084 0.10311 0.11481 0.13187 0.13508 0.13913 0.13915 0.14345 0.14627 0.15097 0.15561 0.16019 0.16436 0.16547 0.17426 0.17475 0.17905 0.18203 0.18364 0.18581 0.19531 0.20268 0.20683 0.21385 0.21968 0.22528 0.23304 0.24230 0.24640 0.24735 0.25443 0.25834 0.26099 0.27195 0.27440 0.27567 0.27829 0.28057 0.28770 0.29480 0.29948 0.30206 0.30838 0.31574 0.31851 0.32592 0.33188 0.33798 0.34880 0.35014 0.35889 0.36200 0.36370 0.37398 0.37968 0.39081 0.39517 0.40846 0.41052 0.41323 0.41627 0.43352 0.43733 0.45307 0.46893 0.47325 0.47792 0.48607 0.49863 0.50439 0.51114 0.52382 0.53161 0.56691 0.57910 0.59080 0.59560 0.61386 0.61718 0.63220 0.64130 0.65932 0.66329 0.69800 0.71126 0.73046 0.74584 0.76852 0.77767 0.78149 0.79373 0.79756 0.81480 0.82713 0.84531 0.85461 0.87284 0.88133 0.88847 0.89771 0.90939 0.91703 0.92345 0.94430 0.96261 0.96530 0.98286 0.98862 0.99218 0.99569 1.01030 1.02067 1.02556 1.06556 1.07281 1.07368 1.08084 1.08307 1.09224 1.10545 1.11651 1.12788 1.14116 1.15195 1.16887 1.18327 1.19708 1.23689 1.24481 1.26247 1.29438 1.33221 1.35672 1.39976 1.41963 1.45599 1.48139 1.51382 1.68351 1.73005 5.08259 5.15258 5.18393 7.39558 22.26708 22.36977 22.47114 22.48687 22.52771 22.54239 22.55089 22.59245 22.60759 22.61500 22.63488 22.66173 22.67114 22.69030 22.75478 31.47558 41.43296 41.45290 41.50581 41.52327 191.64165 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.896468 -0.302838 -0.562804 -0.557748 -0.263992 -0.465452 -0.361733 -0.351889 -0.374647 -0.354284 -0.308400 -0.087596 -0.693665 -0.506245 -0.235268 -0.246114 0.500898 -0.432092 -0.334580 -0.635585 0.260239 0.187800 0.197442 0.189699 0.195360 0.232004 0.207976 0.194502 0.197033 0.226525 0.234755 0.259257 0.257677 0.211939 0.209990 0.217148 0.290550 0.283699 0.236845 0.310682 0.255901 0.256636 0.228212 0.335694 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O N C C C C C C C C C C C C C C C 0.896468 -0.302838 -0.562804 -0.557748 -0.263992 -0.129758 0.023510 0.033171 0.065332 0.037251 0.152879 -0.087596 -0.054589 0.010689 0.055282 0.037585 0.500898 -0.195247 -0.023898 0.105164 0.260239 0.00000 1.77595734e+00 -2.07641577e+00 -1.03091212e+00 3.37001832e+02 -1.54013590e+01 1.78443763e+02 -6.21739955e+00 -1.89878445e+01 1.58557760e+02 -2.6678 -0.1645 -0.0018 -0.0018 -0.0015 8.6185 13.2263 17.4375 28.4397 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2074 17.4132 28.2529 39.1742 43.9674 53.4173 60.1849 75.2089 84.5176 92.0444 111.0939 118.9988 131.5838 148.5409 155.0716 180.6754 191.3207 227.2616 235.5164 244.3084 251.5597 259.3425 281.2507 316.0033 332.0016 357.4963 378.3201 379.6083 414.1748 418.8493 467.7712 501.3509 517.4994 555.6582 614.6941 648.6872 652.4860 676.9159 705.1102 722.6991 727.8062 750.4573 779.6873 788.2276 798.9759 822.8454 837.2907 863.2451 881.7523 888.3870 900.4284 908.9516 962.4904 974.1980 988.5358 990.3459 991.0083 999.7526 1011.3963 1040.9764 1044.3380 1056.3459 1065.5378 1066.7258 1081.6015 1119.9090 1121.5428 1163.0533 1170.1838 1183.8082 1205.5332 1236.0214 1237.6307 1248.9672 1256.3615 1263.9352 1284.8034 1292.1432 1294.8797 1297.4208 1298.3727 1340.6764 1355.9238 1367.9007 1382.1073 1390.4620 1394.1583 1407.1614 1410.1850 1452.3487 1463.3516 1464.7171 1466.1693 1474.4035 1475.4618 1477.9495 1482.5933 1483.0660 1489.3823 1513.6146 1598.2373 1601.9524 1663.3577 2955.1925 2959.3536 2969.2215 2972.9203 2990.8441 2992.1134 2993.6912 3008.7654 3021.7621 3032.8743 3044.1434 3054.7031 3069.6071 3072.9046 3086.5125 3101.5787 3102.2629 3128.6411 3138.8391 3151.9277 3158.0561 3191.9621 3540.4394 4.7242 4.9456 2.4981 4.3230 4.5875 1.7443 3.3246 4.9598 4.6804 4.4400 3.3153 2.0637 2.3708 6.5156 4.7669 5.9305 1.5035 4.9830 1.1004 3.7374 2.3133 4.3470 3.4235 7.6219 6.4285 5.6921 4.6146 5.1750 2.9805 2.8659 5.1803 4.1160 4.0249 5.1384 6.8287 2.4179 2.1321 5.5572 4.4685 3.4923 1.0689 1.1007 1.2085 13.2685 1.2007 5.0687 1.3966 1.4414 1.8710 1.6109 3.0601 5.0610 1.3489 1.5643 2.4582 1.3396 1.8301 3.6355 3.8520 1.4047 3.5967 2.3958 2.8021 2.6618 2.2236 1.7862 1.7207 2.9788 2.0000 1.1268 1.4548 1.2485 1.2769 1.2627 1.2688 2.0411 1.0549 1.1866 1.1847 1.3314 1.1723 1.4175 1.6323 1.5711 3.1256 1.2157 1.1633 4.4855 1.1324 1.0912 1.0345 1.0673 1.0760 1.0829 2.1830 1.0427 1.0506 1.0806 1.0924 2.4176 6.0849 5.7766 7.6648 1.0588 1.0590 1.0594 1.0363 1.0656 1.0360 1.0914 1.1014 1.0582 1.1041 1.0569 1.1036 1.1008 1.0993 1.0975 1.1018 1.1084 1.0895 1.1099 1.0910 1.0958 1.0949 1.0762 0.0005 0.0009 0.0012 0.0039 0.0052 0.0029 0.0071 0.0165 0.0197 0.0222 0.0241 0.0172 0.0242 0.0847 0.0675 0.1141 0.0324 0.1516 0.0360 0.1314 0.0863 0.1723 0.1596 0.4484 0.4175 0.4286 0.3891 0.4394 0.3012 0.2962 0.6678 0.6095 0.6351 0.9348 1.5202 0.5995 0.5348 1.5003 1.3090 1.0747 0.3336 0.3652 0.4329 4.8571 0.4516 2.0220 0.5769 0.6329 0.8571 0.7491 1.4618 2.4636 0.7362 0.8747 1.4153 0.7741 1.0589 2.1409 2.3215 0.8968 2.3112 1.5751 1.8744 1.7846 1.5327 1.3199 1.2752 2.3740 1.6136 0.9304 1.2457 1.1238 1.1523 1.1606 1.1799 1.9212 1.0259 1.1673 1.1703 1.3204 1.1643 1.5012 1.7681 1.7321 3.5178 1.3849 1.3322 5.2330 1.3268 1.3561 1.3052 1.3491 1.3627 1.3870 2.8001 1.3419 1.3606 1.4003 1.4277 3.2634 9.1577 8.7341 12.4947 5.4478 5.4642 5.5029 5.3964 5.6159 5.4648 5.7630 5.8745 5.6928 5.9838 5.7706 6.0673 6.1112 6.1161 6.1600 6.2449 6.2848 6.2836 6.4427 6.3859 6.4389 6.5727 7.9479 0.3594 2.2296 0.1922 1.1975 3.7000 0.1178 0.1636 1.3132 2.4371 1.3241 1.7719 0.3014 0.2719 2.6642 1.1976 1.5506 0.0354 28.4486 0.1090 0.0774 1.4072 8.2651 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