Gaussian 09 GINC-KIMIK2070 CBGUSER 000295628 EM64L-G09RevD.01 18-Apr-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 276.2892999999998 0 1 AuxInfo=1/0/N:19,17,18,15,16,10,9,12,13,8,11,6,7,14,5,3,4,1,2/E:(2,3)(4,5)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,14.3,17.1/rA:37SSOO1CCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s5s7;s5;s6s9;s6;s1;s2s12;s3s4s7;s11;s11;s15;s16;s17s18;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s16;s3;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27338.inp" -scrdir="/scratch/" chk=000295628.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 000295628 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 32 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 5 12 5 13 14 34 14 8 9 7 10 11 20 8 14 21 22 23 10 24 25 26 27 15 16 13 28 29 30 31 17 32 18 33 19 35 19 36 37 1.8366 1.8246 1.8338 1.824 1.3756 0.9941 1.208 1.519 1.5186 1.5505 1.541 1.5142 1.123 1.5415 1.5156 1.1235 1.1153 1.1114 1.5342 1.1109 1.1125 1.108 1.1085 1.403 1.403 1.5067 1.1088 1.1084 1.1088 1.1079 1.3977 1.0897 1.3973 1.0892 1.3981 1.0889 1.3986 1.0888 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 14 1 1 1 2 2 8 7 7 7 10 10 11 6 6 6 8 8 14 5 5 5 7 7 22 5 5 5 10 10 24 6 6 6 9 9 26 6 6 15 1 1 1 13 13 28 2 2 2 12 12 30 3 3 4 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 1 2 3 5 5 5 5 5 5 6 6 6 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 13 34 2 8 9 8 9 9 10 11 20 11 20 20 8 14 21 14 21 21 7 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 15 16 16 13 28 29 28 29 29 12 30 31 30 31 31 4 7 7 17 32 32 18 33 33 19 35 35 19 36 36 18 37 37 100.213 99.2891 112.9496 106.8409 107.5511 109.4919 110.4764 108.6387 113.6206 110.1876 110.9961 107.5896 110.6589 108.0604 109.2462 111.3844 109.1694 109.6348 108.2255 109.3989 108.9831 111.3505 110.0098 111.09 109.3111 109.631 105.261 111.4805 111.1583 109.8614 109.6786 109.4306 105.0252 111.4796 109.3271 110.5208 109.7499 110.2425 105.3354 119.3977 121.1741 119.4281 108.2633 107.2397 109.4039 112.3931 112.3253 107.0712 107.7847 107.2468 109.8147 112.4114 112.4618 106.994 119.7892 109.7007 130.5054 120.2121 120.1567 119.6297 120.2004 120.1399 119.6593 120.1876 119.7998 120.0125 120.2075 119.8231 119.9692 119.7635 120.1254 120.111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 D109 D110 D111 D112 D113 12 12 12 5 5 5 13 13 13 5 5 5 34 34 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 10 10 10 11 11 11 20 20 20 7 7 7 11 11 11 20 20 20 7 7 10 10 20 20 6 6 6 14 14 14 21 21 21 6 6 8 8 21 21 5 5 5 24 24 24 25 25 25 6 6 16 16 6 6 15 15 1 1 1 28 28 28 29 29 29 11 11 32 32 11 11 33 33 15 15 35 35 16 16 36 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 12 12 12 5 5 5 13 13 13 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 2 8 9 13 28 29 1 8 9 12 30 31 4 7 7 22 23 7 22 23 7 22 23 10 24 25 10 24 25 10 24 25 8 14 21 8 14 21 8 14 21 9 26 27 9 26 27 9 26 27 15 16 15 16 15 16 5 22 23 5 22 23 5 22 23 3 4 3 4 3 4 6 26 27 6 26 27 6 26 27 17 32 17 32 18 33 18 33 2 30 31 2 30 31 2 30 31 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 37 5.6549 124.2801 -111.8202 -31.2491 -152.7454 91.4578 15.9464 -100.7556 133.9819 -37.8521 -159.1052 84.9727 1.813 -178.8928 174.0293 52.6817 -63.4659 -69.7099 168.9425 52.7949 52.6781 -68.6695 175.183 -173.2855 64.0074 -51.8018 70.3726 -52.3344 -168.1436 -53.0249 -175.732 68.4588 55.8786 175.3328 -65.3482 178.8171 -61.7287 57.5904 -61.7071 57.7471 177.0661 -56.2204 -177.7428 66.7561 -179.3562 59.1214 -56.3796 61.0738 -60.4487 -175.9497 116.6459 -63.3699 -120.6879 59.2963 -1.8338 178.1505 -53.8432 67.9109 -177.1843 -173.8567 -52.1025 62.8022 67.5211 -170.7248 -55.8201 125.3385 -55.4671 -113.2698 65.9245 5.6162 -175.1895 54.5747 175.8513 -68.5607 178.1257 -60.5977 54.9903 -67.159 54.1176 169.7056 179.6998 -0.7501 -0.2847 179.2653 -179.7271 0.5033 0.2572 -179.5125 44.7019 162.6773 -76.4852 162.9647 -79.0598 41.7777 -76.2096 41.7659 162.6034 0.0946 179.9539 -179.4578 0.4015 -0.0394 -179.9297 179.7314 -0.1589 0.125 179.9893 -179.734 0.1303 -0.1526 179.9831 179.7375 -0.1268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 61876 LenC2= 11146 LenP2D= 35113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.62D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00131 0.00404 0.00487 0.00501 0.00703 0.00778 0.01439 0.01946 0.01994 0.02051 0.02071 0.02082 0.02090 0.02107 0.02111 0.02116 0.02118 0.02118 0.03744 0.03899 0.03986 0.04193 0.04246 0.04675 0.04796 0.04849 0.05131 0.05181 0.05367 0.05473 0.05666 0.05766 0.05954 0.06278 0.07105 0.07476 0.08164 0.08213 0.08232 0.08645 0.09455 0.09866 0.11023 0.11187 0.11603 0.12218 0.12678 0.13730 0.15169 0.15929 0.15999 0.15999 0.16001 0.16004 0.16116 0.17186 0.17530 0.19200 0.20166 0.20458 0.21998 0.22000 0.22307 0.22768 0.23505 0.24075 0.24595 0.24949 0.26175 0.26913 0.27395 0.27426 0.28794 0.29518 0.30203 0.30521 0.31150 0.31241 0.31435 0.31894 0.32153 0.32368 0.32474 0.32549 0.32730 0.32752 0.32786 0.32803 0.32836 0.32884 0.34860 0.34917 0.34946 0.34999 0.35139 0.41632 0.41681 0.45316 0.45780 0.45932 0.46998 0.48919 0.49767 0.96787 RFO step: Lambda=-1.50759072D-08. 1 2 3 0.00255570 0.00000388 0.00000000 0.00000240 0.00000063 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3.65296 3.58055 3.61936 3.56361 2.64941 1.88325 2.36579 2.91512 2.91126 2.95139 2.93622 2.89011 2.09545 2.94868 2.87019 2.08754 2.09543 2.08760 2.92224 2.08565 2.09532 2.09029 2.09364 2.67871 2.68391 2.89146 2.08620 2.08089 2.08568 2.08309 2.67128 2.07223 2.66806 2.07361 2.67089 2.07109 2.67349 2.07126 2.07089 1.70619 1.64108 1.90303 1.86896 1.88688 1.91541 1.94135 1.90588 1.94372 1.91804 1.95130 1.86329 1.95316 1.88684 1.88758 1.94745 1.92773 1.92096 1.88312 1.88860 1.89453 1.95528 1.89107 1.91948 1.90461 1.91947 1.87175 1.94562 1.91199 1.88514 1.93690 1.90917 1.87286 1.95918 1.90198 1.91829 1.91336 1.91026 1.85801 2.10310 2.11290 2.06718 1.89483 1.85950 1.89594 1.94667 1.94111 1.92307 1.87586 1.85806 1.90762 1.95427 1.95282 1.91200 2.12556 1.95288 2.20424 2.11059 2.07958 2.09292 2.10871 2.09305 2.08141 2.09651 2.09132 2.09534 2.09807 2.09178 2.09334 2.08527 2.09925 2.09865 -0.12993 1.96344 -2.19663 -0.44074 -2.53942 1.67236 0.52466 -1.53348 2.59754 -0.86570 -2.96246 1.25707 0.01058 3.11988 3.05092 0.94889 -1.09191 -1.18500 2.99615 0.95535 0.94538 -1.15666 3.08572 -3.04203 1.09049 -0.94416 1.19744 -0.95322 -2.98787 -0.95332 -3.10398 1.14455 0.94703 3.04161 -1.14992 3.12692 -1.06168 1.02998 -1.09522 0.99936 3.09102 -0.96714 -3.09004 1.16326 3.13722 1.01433 -1.01557 1.06033 -1.06256 -3.09246 2.01074 -1.12689 -2.11219 1.03337 -0.03574 3.10982 -0.95130 1.14284 -3.09166 -3.07195 -0.97781 1.07088 1.16456 -3.02448 -0.97579 2.39348 -0.78217 -1.75686 1.35067 0.28597 -2.88968 0.97856 3.09494 -1.15640 3.11496 -1.05184 0.98000 -1.10511 1.01127 3.04312 3.13796 -0.01825 -0.00749 3.11948 -3.13923 0.00579 0.00625 -3.13192 0.86931 2.90390 -1.22499 2.91296 -1.33563 0.81867 -1.21574 0.81885 2.97315 0.00289 3.13958 -3.12397 0.01272 -0.00040 -3.14067 3.13779 -0.00249 0.00309 3.14091 -3.13358 0.00423 -0.00433 3.14105 3.13595 -0.00187 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00011 0.00171 0.00153 0.00162 0.00144 0.00159 0.00141 0.00009 0.00003 0.00007 0.00010 0.00005 0.00008 0.00015 0.00009 0.00013 0.00047 0.00037 0.00047 0.00038 0.00040 0.00030 0.00002 -0.00003 0.00000 -0.00001 -0.00007 -0.00004 0.00003 -0.00003 0.00000 -0.00022 -0.00026 -0.00005 -0.00008 0.00020 0.00024 0.00002 0.00006 0.00007 0.00005 0.00016 0.00002 0.00000 0.00011 0.00007 0.00005 0.00016 0.00001 -0.00005 0.00004 -0.00002 0.00004 0.00002 0.00000 -0.00002 0.00005 -0.00006 0.00011 0.00000 -0.00008 0.00003 -0.00005 0.00005 0.00026 -0.00020 0.00004 -0.00011 0.00000 -0.00003 -0.00007 -0.00005 -0.00004 -0.00021 0.00011 -0.00001 -0.00001 0.00002 0.00010 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00006 0.00008 0.00001 -0.00005 0.00000 0.00005 -0.00002 0.00000 0.00005 0.00022 0.00012 -0.00047 0.00009 0.00001 0.00015 0.00001 0.00013 0.00006 -0.00026 -0.00010 -0.00004 -0.00003 0.00009 0.00009 -0.00007 -0.00004 0.00000 0.00003 0.00003 -0.00001 -0.00002 -0.00004 0.00003 0.00000 -0.00017 -0.00001 0.00016 -0.00001 0.00011 -0.00013 0.00002 -0.00003 0.00009 0.00007 0.00005 -0.00008 -0.00008 -0.00005 0.00018 0.00002 0.00005 0.00001 -0.00019 0.00009 -0.00015 0.00006 -0.00002 0.00004 -0.00002 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00066 0.00070 0.00068 -0.00064 -0.00074 -0.00072 -0.00048 -0.00045 -0.00048 0.00007 -0.00005 0.00007 -0.00020 -0.00017 0.00000 -0.00008 -0.00006 0.00001 -0.00007 -0.00005 0.00002 -0.00005 -0.00003 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00010 -0.00011 -0.00010 -0.00024 -0.00006 -0.00010 -0.00066 -0.00048 -0.00052 -0.00044 -0.00027 -0.00030 0.00026 0.00025 0.00036 0.00027 0.00026 0.00038 0.00048 0.00047 0.00059 0.00439 0.00371 0.00427 0.00359 0.00411 0.00342 0.00010 0.00010 0.00007 -0.00004 -0.00004 -0.00008 0.00018 0.00019 0.00015 0.00213 0.00216 0.00236 0.00239 0.00203 0.00206 -0.00008 -0.00007 0.00000 -0.00005 -0.00004 0.00003 -0.00011 -0.00010 -0.00003 -0.00063 -0.00065 0.00004 0.00002 0.00061 0.00065 -0.00006 -0.00002 0.00042 0.00063 0.00042 0.00054 0.00075 0.00053 0.00041 0.00062 0.00041 -0.00001 -0.00008 0.00001 -0.00006 0.00006 0.00004 0.00002 0.00000 0.00001 -0.00006 0.00008 0.00001 -0.00004 0.00003 -0.00001 0.00005 3.65321 3.58035 3.61939 3.56350 2.64941 1.88323 2.36571 2.91508 2.91122 2.95117 2.93633 2.89010 2.09544 2.94869 2.87030 2.08753 2.09545 2.08760 2.92224 2.08565 2.09533 2.09028 2.09366 2.67868 2.68392 2.89143 2.08621 2.08091 2.08569 2.08311 2.67129 2.07224 2.66806 2.07365 2.67091 2.07109 2.67350 2.07126 2.07090 1.70612 1.64114 1.90312 1.86897 1.88684 1.91541 1.94140 1.90586 1.94373 1.91809 1.95152 1.86342 1.95269 1.88693 1.88759 1.94760 1.92774 1.92109 1.88317 1.88834 1.89443 1.95524 1.89104 1.91957 1.90470 1.91940 1.87171 1.94562 1.91201 1.88517 1.93689 1.90915 1.87282 1.95921 1.90198 1.91812 1.91335 1.91042 1.85799 2.10321 2.11277 2.06720 1.89480 1.85959 1.89601 1.94672 1.94103 1.92299 1.87581 1.85823 1.90764 1.95432 1.95283 1.91181 2.12565 1.95273 2.20430 2.11058 2.07961 2.09290 2.10872 2.09301 2.08145 2.09652 2.09133 2.09532 2.09805 2.09179 2.09335 2.08528 2.09924 2.09866 -0.12927 1.96414 -2.19595 -0.44138 -2.54016 1.67164 0.52418 -1.53393 2.59706 -0.86563 -2.96251 1.25714 0.01038 3.11971 3.05092 0.94881 -1.09198 -1.18499 2.99608 0.95530 0.94540 -1.15671 3.08569 -3.04207 1.09044 -0.94420 1.19740 -0.95327 -2.98791 -0.95342 -3.10409 1.14446 0.94679 3.04154 -1.15002 3.12627 -1.06216 1.02946 -1.09566 0.99910 3.09072 -0.96688 -3.08979 1.16362 3.13750 1.01459 -1.01519 1.06082 -1.06209 -3.09187 2.01513 -1.12318 -2.10792 1.03696 -0.03163 3.11324 -0.95121 1.14294 -3.09159 -3.07200 -0.97785 1.07080 1.16474 -3.02429 -0.97564 2.39561 -0.78001 -1.75451 1.35306 0.28799 -2.88762 0.97848 3.09487 -1.15640 3.11491 -1.05188 0.98003 -1.10522 1.01117 3.04309 3.13733 -0.01890 -0.00746 3.11950 -3.13863 0.00644 0.00618 -3.13194 0.86973 2.90453 -1.22457 2.91350 -1.33488 0.81920 -1.21533 0.81947 2.97356 0.00288 3.13950 -3.12396 0.01266 -0.00033 -3.14063 3.13781 -0.00249 0.00311 3.14085 -3.13350 0.00424 -0.00437 3.14108 3.13593 -0.00181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.016801 0.002556 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -9.060487e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 5 12 5 13 14 34 14 8 9 7 10 11 20 8 14 21 22 23 10 24 25 26 27 15 16 13 28 29 30 31 17 32 18 33 19 35 19 36 37 1.9331 1.8947 1.9153 1.8858 1.402 0.9966 1.2519 1.5426 1.5406 1.5618 1.5538 1.5294 1.1089 1.5604 1.5188 1.1047 1.1089 1.1047 1.5464 1.1037 1.1088 1.1061 1.1079 1.4175 1.4203 1.5301 1.104 1.1012 1.1037 1.1023 1.4136 1.0966 1.4119 1.0973 1.4134 1.096 1.4148 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 14 1 1 1 2 2 8 7 7 7 10 10 11 6 6 6 8 8 14 5 5 5 7 7 22 5 5 5 10 10 24 6 6 6 9 9 26 6 6 15 1 1 1 13 13 28 2 2 2 12 12 30 3 3 4 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 1 2 3 5 5 5 5 5 5 6 6 6 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 13 34 2 8 9 8 9 9 10 11 20 11 20 20 8 14 21 14 21 21 7 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 15 16 16 13 28 29 28 29 29 12 30 31 30 31 31 4 7 7 17 32 32 18 33 33 19 35 35 19 36 36 18 37 37 97.7575 94.0269 109.0356 107.0835 108.1104 109.7448 111.2312 109.1989 111.3671 109.8955 111.8013 106.7588 111.9081 108.1079 108.1504 111.5808 110.451 110.0631 107.8947 108.2088 108.5484 112.0294 108.3501 109.9782 109.1261 109.9775 107.2434 111.4759 109.5487 108.0105 110.9761 109.3873 107.3069 112.2528 108.9754 109.9099 109.6273 109.4498 106.456 120.4986 121.0601 118.4409 108.566 106.5417 108.6295 111.5359 111.2173 110.1837 107.4786 106.4589 109.2985 111.9714 111.8882 109.5496 121.7858 111.8916 126.2934 120.9281 119.1509 119.9157 120.8202 119.9232 119.2563 120.1214 119.8239 120.0541 120.2104 119.8502 119.9393 119.4773 120.2784 120.2439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 12 12 12 5 5 5 13 13 13 5 5 5 34 34 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 10 10 10 11 11 11 20 20 20 7 7 7 11 11 11 20 20 20 7 7 10 10 20 20 6 6 6 14 14 14 21 21 21 6 6 8 8 21 21 5 5 5 24 24 24 25 25 25 6 6 16 16 6 6 15 15 1 1 1 28 28 28 29 29 29 11 11 32 32 11 11 33 33 15 15 35 35 16 16 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 12 12 12 5 5 5 13 13 13 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 2 8 9 13 28 29 1 8 9 12 30 31 4 7 7 22 23 7 22 23 7 22 23 10 24 25 10 24 25 10 24 25 8 14 21 8 14 21 8 14 21 9 26 27 9 26 27 9 26 27 15 16 15 16 15 16 5 22 23 5 22 23 5 22 23 3 4 3 4 3 4 6 26 27 6 26 27 6 26 27 17 32 17 32 18 33 18 33 2 30 31 2 30 31 2 30 31 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 -7.4442 112.4966 -125.8575 -25.2524 -145.4983 95.8194 30.0605 -87.8617 148.8279 -49.6012 -169.7365 72.0249 0.6063 178.7561 174.805 54.3674 -62.562 -67.8955 171.6669 54.7375 54.166 -66.2716 176.799 -174.2954 62.4806 -54.0961 68.6085 -54.6154 -171.1922 -54.6211 -177.8451 65.5782 54.2607 174.2713 -65.8853 179.1596 -60.8299 59.0135 -62.7514 57.2592 177.1026 -55.4129 -177.0461 66.6496 179.7497 58.1166 -58.1877 60.7527 -60.8804 -177.1847 115.2069 -64.566 -121.0196 59.2076 -2.0477 178.1795 -54.5057 65.4799 -177.139 -176.01 -56.0244 61.3567 66.7246 -173.2899 -55.9088 137.1362 -44.8151 -100.6609 77.3878 16.3846 -165.5667 56.0673 177.3271 -66.2566 178.474 -60.2662 56.1501 -63.318 57.9417 174.358 179.7919 -1.0456 -0.4294 178.7331 -179.8647 0.3318 0.3579 -179.4456 49.8076 166.3812 -70.1867 166.9004 -76.526 46.9061 -69.6568 46.9168 170.3489 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 276.2892999999998 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9.907738 9.099465 5.175205 2.449711 2.450523 1.413375 1.414751 0.000000 4.817226 4.710754 4.042367 2.692745 3.363038 1.108865 2.160449 2.802012 2.802786 2.171364 2.150620 6.214204 5.986643 2.708693 2.599949 3.457245 4.011884 4.613241 4.838975 0.000000 4.633901 2.937078 2.429271 3.313702 2.851532 2.200747 1.104677 2.175390 3.408957 2.840974 2.805322 5.124438 4.180223 2.143512 4.055887 2.900445 5.051237 4.176336 5.105718 3.084571 0.000000 2.905737 3.833659 3.739826 2.912019 2.164778 2.860875 2.190465 1.108856 2.822769 3.392018 4.268004 4.341582 4.293118 2.684796 5.004409 5.209940 6.366950 6.527941 7.029318 2.629191 3.087099 0.000000 3.008455 2.992675 3.134041 3.524669 2.182782 3.537022 2.198408 1.104711 3.502536 3.975220 4.749796 3.652577 3.096265 2.740422 5.756577 5.269006 6.977821 6.578269 7.337997 3.811546 2.483906 1.782185 0.000000 3.035106 2.936798 6.372940 5.966116 2.174702 3.534574 3.995904 3.498857 1.103677 2.198028 4.746079 3.923415 4.182850 5.420773 5.790044 5.227979 7.001813 6.542434 7.330497 3.815687 4.238456 3.820965 4.333660 0.000000 2.933531 3.803874 5.708482 4.740331 2.158496 2.841737 3.388797 2.811273 1.108797 2.181530 4.247414 4.491083 4.823448 4.517415 5.010320 5.166929 6.365155 6.487887 7.006253 2.617135 4.074412 2.633466 3.817933 1.782034 0.000000 5.028006 4.278985 5.770372 5.067309 3.504971 2.180706 3.506703 3.978089 2.182648 1.106134 2.776751 6.104905 5.947451 4.697727 3.583960 3.413549 4.667129 4.536317 5.069063 2.496197 3.849288 4.213036 5.020799 2.536247 2.499688 0.000000 4.647353 2.882857 4.994996 5.039737 2.843861 2.194116 2.844888 3.400915 2.181676 1.107906 2.792622 5.242910 4.720500 4.260913 4.083949 2.833602 5.067915 4.123810 5.088629 3.093202 2.689052 4.082369 4.219378 2.508365 3.094154 1.773500 0.000000 2.449470 3.761203 7.140997 7.504740 3.772315 6.744148 5.893587 4.503158 4.975232 6.242012 8.128127 1.103970 2.190907 6.817123 9.282472 8.472243 10.558404 9.850307 10.818120 6.997533 5.909855 4.854318 4.107042 4.936102 5.312865 7.107271 6.288889 0.000000 2.477015 3.038152 7.485640 7.793068 3.383778 6.324503 5.804715 4.622640 4.192535 5.445202 7.644202 1.101158 2.184781 7.029806 8.868522 7.874462 10.098332 9.234158 10.265971 6.694764 5.727793 5.114419 4.579578 3.799261 4.718464 6.178111 5.356447 1.808361 0.000000 3.785613 2.440020 6.417173 7.448881 3.767385 6.276089 5.350106 4.512263 4.970929 5.720324 7.337962 2.196132 1.103692 6.423582 8.681612 7.233964 9.749948 8.482057 9.666523 6.926351 4.869483 5.369202 4.079494 4.901773 5.774402 6.676369 5.305657 2.669600 2.479689 0.000000 3.082277 2.478969 5.051990 6.001019 3.031838 5.436368 4.245766 3.231576 4.525078 5.279286 6.589508 2.194051 1.102322 5.060750 7.818854 6.718250 8.958791 8.012201 9.049206 5.941731 3.966614 4.003412 2.519610 4.836467 5.139000 6.334358 5.120636 2.484068 3.105433 1.802074 0.000000 7.140796 6.720409 4.761218 3.260756 5.627181 2.751595 3.822058 4.919070 4.966395 3.900564 2.173973 8.496849 8.126187 3.677883 1.096577 3.431469 2.178724 3.915411 3.442250 2.325516 4.506543 4.739218 5.780432 5.855847 4.779242 3.769790 4.570966 9.284638 8.966612 8.998081 8.010462 0.000000 6.434559 4.181224 4.156869 4.825370 4.506700 2.780005 3.073999 4.359196 4.302787 2.991672 2.185428 6.842372 5.892647 3.916129 3.436975 1.097309 3.917923 2.170665 3.439164 3.838913 2.469430 5.134073 4.900564 4.830509 5.076979 3.479982 2.351302 7.797595 7.135882 6.332443 5.988886 4.343903 0.000000 6.790042 6.016328 0.996574 2.389635 5.528583 4.389365 3.284492 4.094187 6.234229 5.740019 4.473721 7.457170 6.563349 1.967283 4.862716 4.826834 5.531424 5.497448 5.826516 4.618518 3.411730 4.334231 3.867442 7.255954 6.447553 6.556250 5.915005 7.873126 8.346245 7.281859 5.829478 5.022412 4.976737 0.000000 9.437123 8.470943 6.033984 5.116925 7.752424 4.735452 5.695947 7.060522 7.081720 5.740393 3.451945 10.607364 10.025088 5.398156 2.177235 3.916636 1.095971 3.438106 2.179526 4.685090 6.034005 7.067585 7.812169 7.855738 7.079745 5.477015 6.068237 11.449844 11.033094 10.765403 9.905430 2.505566 5.013872 6.135713 0.000000 8.903633 6.627443 5.554469 6.220227 6.970857 4.743406 5.211006 6.670029 6.625364 5.159431 3.452553 9.322835 8.305154 5.550036 3.914994 2.176062 3.437206 1.096065 2.179609 5.585240 4.697734 7.326519 7.171566 7.117670 7.276750 5.278481 4.625465 10.268272 9.593981 8.649090 8.341460 5.011437 2.493709 6.083800 4.346007 0.000000 10.169022 8.442425 6.371553 6.350724 8.290010 5.476651 6.231554 7.755614 7.740544 6.226373 3.947286 10.958161 10.106722 6.155395 3.444139 3.444163 2.181846 2.182717 1.095870 5.913037 6.114624 8.107307 8.378412 8.369756 8.083556 6.077001 6.096794 11.871949 11.303015 10.629299 10.049739 4.349071 4.342999 6.605700 2.514800 2.513751 0.000000 0.6239086 0.1772027 0.1667348 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 232 232 233 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 61876 LenC2= 11099 LenP2D= 34822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.29D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 234 234 234 234 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1527.48138410482 -1527.52745553484 -0.046071430022 -1527.76264167259 -0.235186137746 -1527.57787206788 0.184769604710 -1527.83890681087 -0.261034742987 -1527.84884033907 -0.009933528205 -1527.84938160985 -0.000541270775 -1527.84947138138 -0.000089771534 -1527.84947387069 -0.000002489307 -1527.84962523773 -0.000151367048 -1527.84962849052 -0.000003252788 -1527.84962725169 0.000001238834 -1527.84962881194 -0.000001560252 -1527.84962886826 -0.000000056323 -1527.84962886944 -0.000000001176 -1527.84962886963 -0.000000000188 -1527.84962886961 0.000000000014 -1527.84962887 17 1.522995763623e+03 -7.088729283421e+03 2.292165168398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. -5.49139804e-01 -2.26024094e-01 -7.08719135e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018510795 0.012231481 0.038622214 0.021266752 -0.017291524 -0.037438757 0.003190510 0.008385448 -0.030563245 0.010601793 0.014160136 0.067861410 -0.000373756 0.001288480 0.004405880 0.000072101 -0.002410757 0.006214290 0.000485919 -0.000310181 -0.003487153 0.004365864 0.015110329 0.007654243 0.006731514 -0.016143949 0.009631174 0.001510425 -0.006871619 0.000985166 -0.007461470 0.002330477 0.010120110 -0.023816480 -0.013369374 -0.002072185 -0.014140092 0.014890962 -0.016740527 -0.009809765 -0.015310203 -0.051043203 0.001105147 0.000795358 0.004682796 -0.003523039 -0.000860730 -0.004511377 0.008538383 0.001124633 0.006531894 0.000158435 -0.001889879 -0.009959654 0.009956216 -0.000793519 -0.002996397 0.000165198 -0.000606761 -0.008207905 0.000011517 0.002738971 0.011885598 0.001423802 -0.003265034 -0.002262968 -0.000537774 -0.005440202 0.000253582 -0.001088946 0.005509402 -0.001391839 0.000928488 0.003608885 -0.002200560 0.000012558 0.001161198 0.000298823 -0.001076797 0.001743138 -0.000088005 0.003140437 0.000669059 -0.001051505 0.002441644 0.002554709 -0.002960639 0.001514095 -0.000659755 0.003021755 -0.001051577 -0.002001932 0.003365968 -0.002145509 0.000943499 0.003993362 -0.003733107 -0.000432779 -0.003429454 -0.000465741 -0.000762585 0.004536033 0.003969495 0.000533208 0.002909563 0.001035340 -0.000928086 -0.004765819 0.005109216 -0.000430503 -0.001802672 0.067861410 0.012144303 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1527.86894959164 -1527.86897656936 -0.000026977723 -1527.86897670096 -0.000000131593 -1527.86897674522 -0.000000044269 -1527.86897678951 -0.000000044285 -1527.86897679224 -0.000000002731 -1527.86897679267 -0.000000000432 -1527.86897679272 -0.000000000044 -1527.86897679268 0.000000000039 -1527.86897679 9 1.521955078521e+03 -7.030589960615e+03 2.263742702271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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 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 -88.085309 -88.080252 -18.810461 -18.765679 -10.034973 -9.974750 -9.943024 -9.939441 -9.923607 -9.915061 -9.914744 -9.911361 -9.907238 -9.903840 -9.903128 -9.902824 -9.901777 -9.901682 -9.900192 -7.686206 -7.680944 -5.709462 -5.705301 -5.704523 -5.699940 -5.694966 -5.689572 -1.015399 -0.934827 -0.797066 -0.776924 -0.754171 -0.710638 -0.699563 -0.670848 -0.668666 -0.662008 -0.608432 -0.606099 -0.559194 -0.546017 -0.542247 -0.534289 -0.509768 -0.484361 -0.460919 -0.446995 -0.436030 -0.424033 -0.414219 -0.409211 -0.408926 -0.401650 -0.397660 -0.392082 -0.375947 -0.368514 -0.363340 -0.355811 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-0.03745 0.00242 0.15345 0.32640 0.19008 0.51042 0.31696 0.29059 -0.85333 -0.15667 0.56861 -1.08786 0.14590 -1.80415 0.29350 -1.10751 0.53383 0.99828 -1.22437 0.01188 2.72042 -1.26884 -0.83802 -0.02613 -0.14972 0.02590 -1.30360 -1.66109 0.37782 0.06071 -0.01179 -0.00614 0.01047 0.01492 0.01291 -0.01082 0.00155 0.00167 -0.08625 0.06589 0.00447 -0.04046 -0.09920 -0.01484 0.00397 -0.02845 -0.03106 0.03321 -0.02925 0.01461 0.00441 -0.07372 -0.03730 -0.01244 -0.00084 0.00070 0.00005 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74107 1.22731 0.97827 1.00782 1.07548 0.85268 1.78776 1.81237 1.79441 0.21313 0.20896 0.21222 0.55602 0.87584 0.63995 0.30239 0.94114 0.51453 0.74106 1.22732 0.97817 1.00799 1.07144 0.87301 1.79600 1.80630 1.79238 0.21166 0.21007 0.21266 0.66358 0.79586 0.61162 0.54902 0.80238 0.43884 1.13239 0.85934 0.95698 0.88787 1.23065 1.04433 1.16453 0.47373 0.26180 0.39569 1.13254 0.85914 0.97672 0.85177 1.04397 1.24279 1.08906 0.35961 0.41298 0.26877 1.17465 0.81386 0.69886 0.86701 0.80442 0.89681 0.76289 0.18425 0.16022 0.22548 1.17430 0.81399 0.71746 0.66060 0.86397 0.85233 0.91360 0.02218 0.07503 0.17763 1.17429 0.81398 0.72489 0.60819 0.85591 0.84520 0.93840 0.01795 0.02780 0.14704 1.17433 0.81404 0.72401 0.62220 0.84645 0.87630 0.92619 0.06091 0.11076 0.22526 1.17430 0.81414 0.72231 0.63170 0.86870 0.88865 0.90145 0.04226 0.16559 0.16384 1.17429 0.81415 0.72100 0.65086 0.86026 0.88005 0.91935 0.08372 0.14146 0.21724 1.17441 0.81390 0.75389 0.41535 0.90439 0.77056 0.90507 -0.15824 0.18356 -0.28274 1.17437 0.81422 0.72227 0.74499 0.88113 0.95556 0.79491 0.15694 0.28335 0.08681 1.17436 0.81420 0.72079 0.75068 0.80782 0.91905 0.90766 0.14841 0.21417 0.15978 1.17470 0.81375 0.81082 0.26774 0.74660 0.86856 0.79844 0.16913 0.13884 0.07375 1.17440 0.81401 0.75303 0.56262 0.91622 0.76758 0.92663 0.06654 0.23768 0.22681 1.17437 0.81402 0.75038 0.54817 0.93028 0.77257 0.91443 0.13286 0.24146 0.11545 1.17442 0.81413 0.75513 0.52415 0.92888 0.76139 0.91320 0.08866 0.23824 0.02641 1.17441 0.81412 0.75422 0.53390 0.91443 0.76256 0.92756 -0.02576 0.24309 0.15109 1.17442 0.81417 0.75470 0.53690 0.93337 0.76464 0.90458 0.12100 0.23463 0.00779 0.51401 0.24843 0.51027 0.20843 0.50847 0.24014 0.51211 0.24250 0.51080 0.24023 0.51052 0.26881 0.51302 0.25846 0.51398 0.25986 0.50761 0.23107 0.50960 0.21407 0.50713 0.22540 0.50936 0.21943 0.51549 0.24396 0.51674 0.25286 0.47357 0.15048 0.51619 0.25889 0.51637 0.26068 0.51601 0.25686 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 S S O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.258654 0.210618 -0.407308 -0.237345 -0.588441 -0.271081 -0.153655 -0.380456 -0.372939 -0.462377 0.519825 -0.614547 -0.616929 0.137679 -0.445516 -0.393989 -0.224614 -0.249611 -0.246180 0.237555 0.281303 0.251394 0.245391 0.248977 0.220671 0.228513 0.226162 0.261317 0.276335 0.267477 0.271214 0.240551 0.230401 0.375958 0.224913 0.222952 0.227128 0.00000 -5.40858131e-01 2.99671998e-02 -7.10233202e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3747 0.0762 -1.8052 2.2704 -111.5309 -126.5138 -128.7570 -1.8415 5.8493 -4.2161 10.7363 -4.2466 -6.4897 -1.8415 5.8493 -4.2161 138.7772 90.0089 -8.6912 57.2821 24.7872 -51.0094 71.1634 -0.6189 -13.2463 0.3132 -6146.0868 -1137.9704 -982.8060 -139.0668 253.4057 -48.1148 -127.8082 49.2458 -55.1061 -1449.3471 -1292.7812 -432.8037 6.2077 -15.1974 -69.1597 0 -1527.8689768 4.717E-9 1.052E-5 7.9821708,-3.1572155,-4.8249554,-1.3691127,4.3488338,-3.1345902 C01 [X(C15H18O2S2)] -0.5408581 0.0299672 -0.7102332 @ -0.000025776 0.000004312 0.000014991 -0.000016349 0.000007288 0.000017194 0.000003595 -0.000004518 -0.000010226 0.000004731 -0.000008815 -0.000012545 0.000034473 0.000002428 -0.000020027 0.000000847 0.000037960 -0.000005133 -0.000011881 -0.000019578 0.000002305 0.000007310 -0.000001539 -0.000000092 -0.000004237 0.000002239 0.000012222 -0.000002112 -0.000020006 0.000002037 0.000002923 -0.000007448 0.000004914 0.000005803 0.000013679 0.000032448 0.000010660 -0.000008281 0.000006922 0.000017840 0.000014235 0.000006151 -0.000004585 -0.000018567 -0.000011652 -0.000002615 -0.000000147 -0.000008745 0.000003442 -0.000009039 -0.000009484 -0.000006698 -0.000008529 -0.000010992 -0.000002500 -0.000011732 -0.000012828 0.000006512 0.000009899 -0.000004070 -0.000006126 0.000004362 0.000001254 0.000005175 0.000004768 0.000001160 0.000003434 0.000005618 0.000004761 -0.000001028 0.000005022 0.000007713 0.000003546 0.000005656 0.000005766 -0.000000930 0.000002210 0.000001635 0.000003254 0.000002503 -0.000002063 -0.000000802 0.000008111 0.000010882 -0.000004758 0.000007060 0.000013416 -0.000010094 0.000008561 0.000013400 -0.000004422 0.000006897 0.000007148 0.000007583 0.000000161 -0.000006675 -0.000010909 -0.000002062 -0.000004674 0.000002886 -0.000006793 -0.000007355 0.000004000 -0.000006048 -0.000015329 -0.000008700 -0.000009906 -0.000009601 -0.000003492 -0.000009965 -0.000014826 276.2892999999998 AuxInfo=1/0/N:19,17,18,15,16,10,9,12,13,8,11,6,7,14,5,3,4,1,2/E:(2,3)(4,5)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,14.3,17.1/rA:37SSOO1CCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s5s7;s5;s6s9;s6;s1;s2s12;s3s4s7;s11;s11;s15;s16;s17s18;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s16;s3;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000295628 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H18O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2892999999998 0 1 AuxInfo=1/0/N:19,17,18,15,16,10,9,12,13,8,11,6,7,14,5,3,4,1,2/E:(2,3)(4,5)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,14.3,17.1/rA:37SSOO1CCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s5s7;s5;s6s9;s6;s1;s2s12;s3s4s7;s11;s11;s15;s16;s17s18;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s16;s3;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4853.inp" -scrdir="/scratch/" chk=000295628-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 000295628 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 32 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000294 0.000079 0.120476 0.028371 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.633472e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1717.0231834593 242 552 242 78 78 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 37 37 37 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 0 276.2892999999998 AuxInfo=1/0/N:19,17,18,15,16,10,9,12,13,8,11,6,7,14,5,3,4,1,2/E:(2,3)(4,5)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,14.3,17.1/rA:37SSOO1CCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s5s7;s5;s6s9;s6;s1;s2s12;s3s4s7;s11;s11;s15;s16;s17s18;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s16;s3;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.095203 0.000000 6.040241 5.049075 0.000000 5.785256 5.733688 2.319919 0.000000 1.933061 1.915282 4.661578 4.577312 0.000000 4.767043 3.970836 3.649464 2.989305 3.017475 0.000000 4.267010 3.361059 2.420831 2.474918 2.572960 1.561805 0.000000 2.823167 2.861441 3.311734 3.173747 1.542617 2.581997 1.560372 0.000000 2.849951 2.825296 5.386778 4.865371 1.540573 2.573973 2.992061 2.546519 0.000000 4.267052 3.306421 4.892327 4.450144 2.551282 1.553783 2.550514 2.977080 1.546382 0.000000 6.261483 5.019445 3.856921 3.416236 4.438690 1.529382 2.559773 3.943633 3.932879 2.554711 0.000000 1.894745 2.762360 6.643620 6.993455 2.883670 5.880190 5.151851 3.860164 4.019512 5.250953 7.237577 0.000000 2.788798 1.885781 5.705622 6.510740 2.780602 5.432617 4.490233 3.492478 4.106492 4.961592 6.611643 1.530094 0.000000 5.293550 4.722157 1.402007 1.251922 3.879071 2.530571 1.518841 2.489591 4.361680 3.894686 3.024888 6.242536 5.560278 0.000000 7.273224 6.372791 4.503255 3.544136 5.575527 2.559072 3.620147 4.938724 4.954773 3.658585 1.417510 8.434948 7.901273 3.618582 0.000000 6.886210 5.000580 4.143664 4.425564 4.963778 2.568565 3.185220 4.625087 4.587773 3.136715 1.420266 7.536319 6.689781 3.746282 2.438056 0.000000 8.624251 7.457517 5.289941 4.615287 6.865085 3.863994 4.811602 6.232825 6.240731 4.838459 2.463182 9.689764 9.047735 4.676566 1.413581 2.820691 0.000000 8.297972 6.320969 4.984294 5.321261 6.375361 3.868362 4.490551 5.984695 5.951419 4.454699 2.462784 8.915064 8.007441 4.773838 2.818944 1.411877 2.442754 0.000000 9.080781 7.440361 5.507081 5.407977 7.210444 4.380783 5.171543 6.681506 6.667305 5.166596 2.851417 9.907739 9.099465 5.175205 2.449712 2.450523 1.413375 1.414752 0.000000 4.817226 4.710754 4.042367 2.692745 3.363039 1.108865 2.160449 2.802012 2.802786 2.171365 2.150620 6.214204 5.986644 2.708694 2.599949 3.457244 4.011884 4.613240 4.838974 0.000000 4.633901 2.937078 2.429271 3.313702 2.851532 2.200747 1.104676 2.175390 3.408957 2.840974 2.805321 5.124438 4.180224 2.143511 4.055887 2.900445 5.051237 4.176335 5.105718 3.084571 0.000000 2.905737 3.833659 3.739825 2.912019 2.164778 2.860874 2.190465 1.108855 2.822769 3.392019 4.268004 4.341583 4.293118 2.684796 5.004408 5.209939 6.366950 6.527941 7.029318 2.629191 3.087099 0.000000 3.008454 2.992675 3.134041 3.524669 2.182782 3.537022 2.198408 1.104711 3.502536 3.975220 4.749797 3.652577 3.096265 2.740422 5.756577 5.269006 6.977821 6.578269 7.337997 3.811547 2.483907 1.782185 0.000000 3.035105 2.936798 6.372940 5.966116 2.174702 3.534575 3.995905 3.498857 1.103677 2.198029 4.746080 3.923414 4.182850 5.420773 5.790044 5.227979 7.001814 6.542435 7.330498 3.815687 4.238456 3.820965 4.333660 0.000000 2.933531 3.803874 5.708482 4.740331 2.158496 2.841737 3.388798 2.811273 1.108797 2.181530 4.247413 4.491083 4.823448 4.517415 5.010319 5.166929 6.365155 6.487887 7.006253 2.617135 4.074412 2.633466 3.817933 1.782034 0.000000 5.028006 4.278984 5.770371 5.067309 3.504971 2.180706 3.506702 3.978088 2.182647 1.106133 2.776750 6.104905 5.947451 4.697727 3.583959 3.413549 4.667129 4.536317 5.069063 2.496197 3.849287 4.213036 5.020799 2.536247 2.499688 0.000000 4.647354 2.882857 4.994996 5.039737 2.843862 2.194116 2.844888 3.400915 2.181676 1.107906 2.792622 5.242910 4.720500 4.260914 4.083948 2.833602 5.067915 4.123810 5.088629 3.093202 2.689052 4.082370 4.219378 2.508366 3.094154 1.773499 0.000000 2.449470 3.761203 7.140997 7.504741 3.772315 6.744148 5.893587 4.503159 4.975233 6.242013 8.128127 1.103970 2.190908 6.817124 9.282472 8.472243 10.558405 9.850307 10.818121 6.997533 5.909856 4.854318 4.107042 4.936101 5.312866 7.107271 6.288889 0.000000 2.477015 3.038152 7.485639 7.793068 3.383778 6.324503 5.804715 4.622640 4.192535 5.445202 7.644202 1.101157 2.184781 7.029806 8.868522 7.874461 10.098332 9.234158 10.265971 6.694764 5.727793 5.114420 4.579578 3.799261 4.718464 6.178110 5.356447 1.808361 0.000000 3.785613 2.440019 6.417172 7.448880 3.767384 6.276088 5.350106 4.512263 4.970929 5.720324 7.337962 2.196132 1.103691 6.423581 8.681611 7.233964 9.749948 8.482057 9.666523 6.926351 4.869483 5.369202 4.079494 4.901773 5.774402 6.676368 5.305657 2.669600 2.479689 0.000000 3.082277 2.478969 5.051990 6.001019 3.031837 5.436367 4.245766 3.231576 4.525078 5.279286 6.589508 2.194051 1.102322 5.060750 7.818854 6.718250 8.958792 8.012200 9.049206 5.941731 3.966614 4.003412 2.519610 4.836466 5.139000 6.334357 5.120636 2.484068 3.105433 1.802074 0.000000 7.140796 6.720409 4.761218 3.260755 5.627182 2.751595 3.822058 4.919070 4.966395 3.900565 2.173973 8.496849 8.126187 3.677883 1.096577 3.431469 2.178724 3.915411 3.442250 2.325515 4.506542 4.739218 5.780432 5.855848 4.779242 3.769790 4.570966 9.284638 8.966612 8.998081 8.010462 0.000000 6.434559 4.181223 4.156869 4.825370 4.506700 2.780006 3.073998 4.359195 4.302787 2.991672 2.185428 6.842372 5.892647 3.916129 3.436975 1.097309 3.917923 2.170665 3.439164 3.838913 2.469429 5.134073 4.900564 4.830509 5.076978 3.479981 2.351301 7.797595 7.135881 6.332443 5.988885 4.343904 0.000000 6.790042 6.016327 0.996574 2.389636 5.528583 4.389365 3.284492 4.094187 6.234229 5.740020 4.473721 7.457171 6.563349 1.967283 4.862716 4.826834 5.531424 5.497448 5.826516 4.618518 3.411730 4.334231 3.867442 7.255954 6.447553 6.556250 5.915005 7.873127 8.346245 7.281858 5.829478 5.022412 4.976737 0.000000 9.437124 8.470944 6.033984 5.116925 7.752425 4.735453 5.695947 7.060522 7.081720 5.740393 3.451946 10.607364 10.025088 5.398156 2.177236 3.916636 1.095971 3.438106 2.179526 4.685089 6.034005 7.067584 7.812170 7.855738 7.079745 5.477016 6.068237 11.449844 11.033094 10.765403 9.905430 2.505567 5.013873 6.135713 0.000000 8.903633 6.627443 5.554469 6.220227 6.970857 4.743407 5.211006 6.670029 6.625364 5.159431 3.452553 9.322835 8.305155 5.550036 3.914994 2.176063 3.437206 1.096065 2.179609 5.585240 4.697734 7.326519 7.171567 7.117671 7.276750 5.278480 4.625465 10.268273 9.593981 8.649089 8.341460 5.011438 2.493709 6.083800 4.346007 0.000000 10.169022 8.442425 6.371552 6.350724 8.290010 5.476651 6.231553 7.755614 7.740543 6.226372 3.947285 10.958161 10.106722 6.155395 3.444139 3.444163 2.181845 2.182717 1.095869 5.913036 6.114623 8.107307 8.378412 8.369756 8.083555 6.077000 6.096793 11.871949 11.303015 10.629298 10.049738 4.349070 4.343000 6.605700 2.514800 2.513751 0.000000 C15H18O2S2 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 0 276.2892999999998 AuxInfo=1/0/N:19,17,18,15,16,10,9,12,13,8,11,6,7,14,5,3,4,1,2/E:(2,3)(4,5)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,14.3,17.1/rA:37SSOO1CCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s6;s5s7;s5;s6s9;s6;s1;s2s12;s3s4s7;s11;s11;s15;s16;s17s18;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s16;s3;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6239086 0.1772027 0.1667348 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 61876 LenC2= 11099 LenP2D= 34822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.29D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 232 233 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1527.50704752651 -1527.50782233576 -0.000774809249 -1527.73967173359 -0.231849397833 -1526.72416785807 1.015503875524 -1527.75488104289 -1.030713184824 -1527.86735765546 -0.112476612569 -1527.86868282011 -0.001325164647 -1527.86897226411 -0.000289444002 -1527.86900576569 -0.000033501578 -1527.86900918684 -0.000003421147 -1527.86906830899 -0.000059122150 -1527.86906880143 -0.000000492445 -1527.86906853426 0.000000267174 -1527.86906900826 -0.000000474001 -1527.86906904743 -0.000000039166 -1527.86906904903 -0.000000001608 -1527.86906904915 -0.000000000112 -1527.86906904921 -0.000000000065 -1527.86906904917 0.000000000043 -1527.86906905 19 1.521954526277e+03 -7.030589119000e+03 2.263742340214e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468232. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 3.52D+02 7.81D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 6.92D+01 1.60D+00. 111 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 2.49D-01 4.59D-02. 111 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.05D-04 7.92D-04. 78 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 2.43D-08 2.02D-05. 6 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 2.99D-12 1.26D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.29D-15 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 530 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.456 1.803 148.984 5.164 -17.328 172.777 409.790 5.546 263.804 17.316 -74.128 371.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3360.900S 2018-04-18T08:17:14.000+02:00 -88.08533 -88.08023 -18.81046 -18.76569 -10.03498 -9.97476 -9.94304 -9.93944 -9.92362 -9.91506 -9.91475 -9.91137 -9.90724 -9.90385 -9.90313 -9.90283 -9.90178 -9.90169 -9.90021 -7.68622 -7.68093 -5.70947 -5.70532 -5.70451 -5.69993 -5.69498 -5.68956 -1.01540 -0.93483 -0.79707 -0.77693 -0.75418 -0.71064 -0.69957 -0.67085 -0.66866 -0.66201 -0.60843 -0.60610 -0.55920 -0.54602 -0.54225 -0.53429 -0.50977 -0.48437 -0.46093 -0.44700 -0.43603 -0.42404 -0.41422 -0.40922 -0.40893 -0.40165 -0.39766 -0.39209 -0.37595 -0.36851 -0.36334 -0.35581 -0.35365 -0.34805 -0.33753 -0.32314 -0.31644 -0.31572 -0.31319 -0.30816 -0.29693 -0.28936 -0.28679 -0.27642 -0.27121 -0.26359 -0.23209 -0.22259 -0.21643 -0.20102 -0.19406 -0.05390 -0.03654 -0.03466 -0.03272 0.00276 0.01403 0.02388 0.03983 0.08346 0.08996 0.09483 0.09921 0.10204 0.11490 0.11708 0.12565 0.12801 0.13249 0.13550 0.13856 0.14375 0.14825 0.15044 0.16548 0.16791 0.17190 0.17562 0.18533 0.19132 0.19281 0.19762 0.20460 0.21543 0.21881 0.22676 0.23513 0.24090 0.24927 0.25591 0.26435 0.27382 0.27730 0.28161 0.28400 0.28567 0.29248 0.30133 0.30890 0.31724 0.32124 0.33201 0.33472 0.34795 0.35237 0.36082 0.37049 0.38382 0.38785 0.39551 0.39872 0.40501 0.40871 0.41864 0.42356 0.42973 0.44043 0.44434 0.44921 0.47215 0.47268 0.47659 0.48609 0.49511 0.49899 0.50754 0.51740 0.52627 0.53152 0.55256 0.57426 0.57597 0.59791 0.60255 0.62117 0.62823 0.63469 0.64884 0.65665 0.66281 0.67828 0.70086 0.71192 0.73032 0.74815 0.75669 0.76784 0.79671 0.79907 0.83875 0.84807 0.86090 0.88702 0.89954 0.91017 0.91719 0.92371 0.93083 0.93538 0.93893 0.96069 0.98096 1.00678 1.03012 1.03916 1.04713 1.05798 1.06285 1.09000 1.10599 1.11136 1.13626 1.15246 1.15640 1.18663 1.20607 1.21689 1.22929 1.26208 1.28154 1.33166 1.35829 1.36675 1.46496 1.48176 1.52601 1.64397 1.74006 5.13327 5.16698 5.17668 5.18767 5.24750 5.29053 7.43525 7.45816 22.33161 22.42292 22.48666 22.52236 22.55104 22.56150 22.60448 22.61289 22.63502 22.66288 22.67549 22.68876 22.69322 22.71858 22.78455 41.46016 41.55242 191.67677 191.70361 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 S S O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.258809 0.210724 -0.407312 -0.237301 -0.588463 -0.270899 -0.154059 -0.380419 -0.373170 -0.462392 0.519872 -0.614620 -0.617127 0.137677 -0.445570 -0.393981 -0.224553 -0.249654 -0.246210 0.237555 0.281390 0.251425 0.245417 0.249018 0.220748 0.228516 0.226191 0.261319 0.276350 0.267509 0.271267 0.240591 0.230381 0.375963 0.224901 0.222964 0.227142 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 S S O O C C C C C C C C C C C C C C C 0.258809 0.210724 -0.031349 -0.237301 -0.588463 -0.033344 0.127331 0.116423 0.096596 -0.007685 0.519872 -0.076951 -0.078351 0.137677 -0.204979 -0.163600 0.000347 -0.026690 -0.019069 0.00000 5.33570867e-01 -1.60275679e-01 6.98179545e-01 2.60456103e+02 1.80297937e+00 1.48983648e+02 5.16351639e+00 -1.73278312e+01 1.72776788e+02 -9.9616 -3.2496 -0.0019 -0.0013 0.0019 13.2998 24.3914 32.9607 36.6014 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3236 32.6582 36.5506 45.6527 66.2119 81.1267 124.0283 145.3839 186.1892 189.7065 209.6782 235.6862 263.2651 271.8006 342.6942 344.7110 370.9681 375.0705 403.9649 410.6861 439.9034 466.6368 485.8218 531.6202 547.6999 602.4142 609.7218 617.4837 624.2990 629.4576 642.8429 704.8405 719.1796 739.0662 768.5061 792.3549 818.5572 851.9857 853.7075 876.6467 911.7343 916.9774 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