Gaussian 09 GINC-KIMIK2070 CBGUSER 000187724 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.26249999999976 0 1 AuxInfo=1/0/N:18,11,23,19,20,22,21,17,14,15,16,7,8,13,9,10,6,12,5,3,4,2,1/E:(4,5)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,18.3,20.1,21.1/rA:44SOO1O1NCCCCC3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s5s6;s2s6;s5;s9;s9;s1;s12;s10;s10;s12;s13;s13;s14;s15;s16;s17s21;s19s20;s6;s7;s7;s8;s8;s9;s11;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14233.inp" -scrdir="/scratch/" chk=000187724.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 000187724 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 14 12 12 12 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 31.9720718 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R45 R46 1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 23 3 4 5 12 6 8 7 9 7 8 24 25 26 27 28 10 11 29 14 15 30 31 32 13 16 17 18 19 33 20 34 21 35 22 36 37 38 39 23 40 23 41 22 42 43 44 1.4551 1.4557 1.7352 1.7186 1.4648 1.4628 1.4861 1.4954 1.5212 1.5038 1.0964 1.1142 1.1216 1.0874 1.0869 1.5236 1.5309 1.1295 1.4042 1.4013 1.096 1.0961 1.1039 1.4038 1.4065 1.4104 1.4867 1.3973 1.0882 1.3978 1.097 1.3914 1.0985 1.3918 1.0881 1.1099 1.0967 1.105 1.3986 1.0881 1.3981 1.0888 1.4028 1.088 1.0911 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 7 2 2 7 7 8 5 5 5 6 6 25 2 2 6 6 27 5 5 5 10 10 11 9 9 14 9 9 9 30 30 31 1 1 13 12 12 17 10 10 19 10 10 20 12 12 21 13 13 22 13 13 13 37 37 38 14 14 23 15 15 23 16 16 22 17 17 21 19 19 20 1 1 1 1 1 1 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 5 12 5 12 12 7 9 9 7 24 8 24 24 6 25 26 25 26 26 27 28 27 28 28 10 11 29 11 29 29 14 15 15 30 31 32 31 32 32 13 16 16 17 18 18 19 33 33 20 34 34 21 35 35 22 36 36 37 38 39 38 39 39 23 40 40 23 41 41 22 42 42 21 43 43 20 44 44 117.7625 107.7919 111.6916 106.3341 108.6957 103.4636 114.4102 120.44 114.311 114.6607 113.4599 119.9277 115.9806 120.1082 108.9397 111.4781 112.017 109.795 109.6283 104.9178 114.2589 114.1517 120.8221 121.2396 114.2622 108.5617 113.0085 107.5127 112.9205 107.4141 107.1316 118.5015 122.1396 119.3564 110.9801 111.9516 112.5727 107.7226 106.4204 106.88 122.9826 117.2592 119.7577 119.1875 121.7265 119.0849 120.2912 120.0874 119.6213 120.2379 119.7834 119.9578 120.78 119.651 119.5687 120.4955 119.5723 119.9322 112.3265 113.4651 111.6749 106.4969 105.5778 106.779 120.1168 119.9022 119.9806 120.2305 119.6893 120.0801 119.477 120.2943 120.226 120.3019 119.9915 119.7065 119.7591 120.1008 120.1401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 3 3 4 4 5 5 1 1 1 9 9 9 1 1 1 7 7 7 2 2 2 8 8 8 24 24 24 7 7 24 24 5 5 11 11 29 29 5 5 5 10 10 10 29 29 29 9 9 15 15 9 9 14 14 1 1 16 16 1 1 13 13 12 12 18 18 12 12 12 17 17 17 10 10 33 33 10 10 34 34 12 12 35 35 13 13 36 36 14 14 40 40 15 15 41 41 16 16 42 42 1 1 1 1 1 1 1 1 1 1 1 1 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 5 5 5 12 12 12 12 12 12 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 22 22 22 22 7 9 7 9 7 9 13 16 13 16 13 16 6 25 26 6 25 26 10 11 29 10 11 29 5 25 26 5 25 26 5 25 26 27 28 27 28 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 19 33 19 33 20 34 20 34 17 18 17 18 21 35 21 35 22 36 22 36 37 38 39 37 38 39 23 40 23 40 23 41 23 41 22 42 22 42 21 43 21 43 20 44 20 44 19 44 19 44 17 43 17 43 167.1924 24.9066 40.0478 -102.238 -74.3848 143.3293 38.6171 -141.1348 170.2105 -9.5414 -77.0646 103.1836 102.3632 -136.3195 -19.0927 -112.9975 8.3198 125.5466 -83.4845 42.5963 160.603 134.1949 -99.7243 18.2824 -125.6663 111.9951 -2.7665 167.234 44.8954 -69.8662 9.6534 -112.6852 132.5532 -155.9342 1.2184 0.718 157.8706 -89.1464 91.4357 144.7216 -34.6963 26.8298 -152.5881 175.0729 54.6712 -65.7652 -61.2134 178.3849 57.9484 56.8437 -63.558 176.0056 -178.6643 1.4146 0.7702 -179.1509 178.3818 -3.2782 -1.0313 177.3087 -179.6881 0.6903 0.0578 -179.5638 179.6073 -0.2084 -0.153 -179.9686 -0.0481 -179.9702 179.5835 -0.3386 -47.6078 -168.4663 70.7916 132.7703 11.9118 -108.8303 0.0013 179.7878 179.9228 -0.2907 0.5234 -179.5759 -177.8137 2.087 0.2344 179.6315 -179.9497 -0.5527 0.1312 -179.816 -179.9469 0.1058 -0.5166 179.4952 179.697 -0.2911 0.2555 -179.7563 -179.6448 0.3434 -0.2232 179.7243 -179.6206 0.3268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 264 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= 17020 NPrTT= 85623 LenC2= 15419 LenP2D= 48414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.12D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00294 0.00363 0.00572 0.00605 0.01060 0.01332 0.01544 0.01701 0.01817 0.01965 0.02025 0.02065 0.02070 0.02077 0.02092 0.02103 0.02106 0.02113 0.02115 0.02117 0.02122 0.02126 0.02140 0.02151 0.02207 0.02385 0.02799 0.03083 0.04350 0.04827 0.05251 0.05295 0.05507 0.05554 0.05674 0.07289 0.07344 0.07410 0.09157 0.10748 0.11235 0.12823 0.13455 0.13836 0.15349 0.15564 0.15782 0.15878 0.15969 0.15988 0.15996 0.15999 0.16000 0.16000 0.16000 0.16002 0.16009 0.16020 0.16029 0.16063 0.16135 0.16343 0.17370 0.19021 0.19267 0.19509 0.21049 0.21517 0.21926 0.21998 0.22018 0.22147 0.22926 0.23420 0.23601 0.24770 0.25298 0.27382 0.27851 0.28058 0.29105 0.30006 0.30173 0.30755 0.31192 0.31649 0.32292 0.32526 0.32627 0.32699 0.33199 0.33439 0.33840 0.33903 0.34022 0.34101 0.34137 0.34173 0.34252 0.34684 0.34924 0.34972 0.35027 0.35032 0.35044 0.35053 0.35104 0.35174 0.35592 0.36688 0.40486 0.41224 0.41578 0.41901 0.43429 0.44571 0.45313 0.45648 0.45943 0.46004 0.46104 0.46895 0.48400 0.60453 0.85465 RFO step: Lambda=-5.87765679D-08. 1 2 0.00100699 0.00000056 0.00000045 0.00000005 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 R45 R46 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 3.07917 3.09700 3.75169 3.59289 2.86349 2.85019 2.84097 2.88613 2.86584 2.83285 2.07407 2.09420 2.10114 2.07250 2.07524 2.89572 2.92285 2.10059 2.68262 2.67482 2.08762 2.08751 2.08282 2.67622 2.65355 2.68625 2.86093 2.66834 2.07388 2.67019 2.06563 2.66724 2.06619 2.66993 2.07125 2.08487 2.08341 2.08833 2.67345 2.07106 2.67161 2.07081 2.66880 2.06785 2.07048 2.07104 2.05893 1.89956 1.92710 1.88384 1.86638 1.81175 1.85779 1.94279 1.97168 2.04600 1.96878 2.09858 2.01472 2.07590 1.94572 1.88610 1.94782 1.89752 1.91398 1.87029 2.00970 1.99822 2.08711 2.08028 2.02039 1.94579 2.00752 1.75571 2.01606 1.83661 1.87198 2.06318 2.14975 2.06985 1.92210 1.92857 1.94658 1.88724 1.89493 1.88283 2.11315 1.98909 2.18013 2.00617 2.17337 2.10364 2.11338 2.08024 2.08956 2.10374 2.09308 2.08616 2.06296 2.09196 2.12825 2.12964 2.06185 2.09169 1.94469 1.92764 1.94173 1.90377 1.85490 1.88876 2.09164 2.09428 2.09725 2.10259 2.08702 2.09355 2.08470 2.08913 2.10931 2.10273 2.08646 2.09400 2.08516 2.09883 2.09920 2.61911 0.46368 0.36515 -1.79028 -1.61152 2.51623 0.70477 -2.39541 2.96542 -0.13476 -1.32856 1.85446 1.72667 -2.47230 -0.42021 -2.41920 -0.33499 1.71711 -1.43541 0.90317 2.90781 2.75870 -1.18590 0.81874 -1.68285 2.52291 0.48323 -2.89602 1.30975 -0.72993 0.70238 -1.37504 2.86846 -2.62001 0.04725 0.04903 2.71629 -1.21755 1.95498 2.73125 -0.37940 0.67049 -2.44016 2.97757 0.89370 -1.20051 -0.99974 -3.08362 1.10536 1.04122 -1.04265 -3.13686 -3.11581 0.02943 -0.00371 3.14152 3.11107 -0.05259 0.00053 3.12006 -3.08665 0.05869 0.00878 -3.12906 3.08874 -0.05871 -0.00958 3.12615 -0.00207 3.13779 3.13594 -0.00739 -0.99935 -3.11815 1.06717 2.14619 0.02739 -2.07048 0.00404 3.13909 -3.14121 -0.00617 0.00232 3.13680 -3.11730 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0.00052 -0.00006 -0.00001 -0.00001 0.00006 0.00025 0.00006 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00007 -0.00004 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00006 -0.00003 0.00007 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00007 0.00004 -0.00001 -0.00004 -0.00001 -0.00006 -0.00021 -0.00017 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00005 -0.00002 -0.00008 0.00009 0.00002 -0.00005 0.00004 -0.00005 0.00001 0.00005 0.00004 -0.00004 -0.00011 -0.00002 -0.00005 0.00008 0.00006 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00005 0.00000 -0.00001 0.00000 -0.00007 -0.00005 0.00004 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00012 0.00038 0.00003 0.00030 0.00009 0.00036 -0.00058 -0.00063 -0.00051 -0.00056 -0.00059 -0.00064 -0.00121 -0.00124 -0.00119 -0.00158 -0.00161 -0.00156 -0.00003 -0.00004 -0.00003 0.00037 0.00036 0.00037 -0.00046 -0.00036 -0.00039 -0.00044 -0.00034 -0.00037 -0.00050 -0.00041 -0.00044 -0.00012 -0.00002 -0.00007 0.00003 0.00015 0.00012 0.00021 0.00019 0.00007 0.00005 -0.00007 -0.00007 -0.00004 -0.00018 -0.00017 -0.00014 -0.00002 -0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00006 0.00005 0.00003 0.00003 0.00008 0.00004 0.00013 0.00009 -0.00009 -0.00021 -0.00015 -0.00026 -0.00004 -0.00003 0.00000 0.00001 -0.00154 -0.00150 -0.00152 -0.00159 -0.00154 -0.00157 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00006 -0.00006 0.00017 0.00005 -0.00005 0.00003 -0.00005 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00004 0.00016 0.00008 3.07901 3.09706 3.75221 3.59283 2.86348 2.85019 2.84103 2.88637 2.86590 2.83285 2.07407 2.09418 2.10117 2.07250 2.07524 2.89565 2.92281 2.10058 2.68264 2.67482 2.08763 2.08751 2.08281 2.67624 2.65350 2.68622 2.86100 2.66833 2.07388 2.67019 2.06563 2.66726 2.06619 2.66996 2.07125 2.08487 2.08341 2.08831 2.67346 2.07105 2.67159 2.07081 2.66879 2.06785 2.07047 2.07104 2.05900 1.89960 1.92708 1.88379 1.86637 1.81169 1.85758 1.94262 1.97166 2.04597 1.96879 2.09857 2.01470 2.07595 1.94570 1.88602 1.94791 1.89755 1.91392 1.87032 2.00965 1.99822 2.08716 2.08032 2.02035 1.94568 2.00750 1.75566 2.01615 1.83667 1.87202 2.06318 2.14976 2.06984 1.92212 1.92855 1.94659 1.88724 1.89494 1.88281 2.11315 1.98912 2.18010 2.00619 2.17334 2.10364 2.11339 2.08022 2.08957 2.10374 2.09309 2.08615 2.06299 2.09198 2.12819 2.12965 2.06184 2.09169 1.94462 1.92760 1.94177 1.90379 1.85493 1.88879 2.09164 2.09428 2.09725 2.10260 2.08702 2.09355 2.08470 2.08909 2.10936 2.10270 2.08645 2.09403 2.08516 2.09884 2.09919 2.61923 0.46406 0.36519 -1.78998 -1.61143 2.51659 0.70419 -2.39603 2.96490 -0.13532 -1.32915 1.85382 1.72546 -2.47355 -0.42140 -2.42077 -0.33660 1.71555 -1.43544 0.90313 2.90778 2.75908 -1.18553 0.81912 -1.68331 2.52255 0.48284 -2.89645 1.30941 -0.73030 0.70187 -1.37545 2.86803 -2.62012 0.04723 0.04896 2.71631 -1.21741 1.95511 2.73145 -0.37922 0.67056 -2.44011 2.97750 0.89363 -1.20055 -0.99992 -3.08379 1.10522 1.04120 -1.04267 -3.13685 -3.11584 0.02939 -0.00372 3.14151 3.11112 -0.05253 0.00056 3.12009 -3.08657 0.05873 0.00892 -3.12897 3.08865 -0.05892 -0.00973 3.12589 -0.00210 3.13776 3.13594 -0.00739 -1.00089 -3.11965 1.06564 2.14461 0.02585 -2.07204 0.00403 3.13909 -3.14123 -0.00616 0.00229 3.13679 -3.11733 0.01717 0.00340 3.13560 -3.13209 0.00012 -0.00348 3.13949 3.13988 -0.00034 -0.00112 3.13703 -3.13617 0.00198 -0.00200 -3.14015 -3.13648 0.00856 0.00282 -3.14016 -3.12927 0.01094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000011 0.004758 0.001007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.163149e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 23 3 4 5 12 6 8 7 9 7 8 24 25 26 27 28 10 11 29 14 15 30 31 32 13 16 17 18 19 33 20 34 21 35 22 36 37 38 39 23 40 23 41 22 42 43 44 1.6294 1.6389 1.9853 1.9013 1.5153 1.5083 1.5034 1.5273 1.5165 1.4991 1.0976 1.1082 1.1119 1.0967 1.0982 1.5324 1.5467 1.1116 1.4196 1.4155 1.1047 1.1047 1.1022 1.4162 1.4042 1.4215 1.5139 1.412 1.0975 1.413 1.0931 1.4114 1.0934 1.4129 1.0961 1.1033 1.1025 1.1051 1.4147 1.096 1.4138 1.0958 1.4123 1.0943 1.0956 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 A79 3 3 3 4 4 5 1 1 7 2 2 7 7 8 5 5 5 6 6 25 2 2 6 6 27 5 5 5 10 10 11 9 9 14 9 9 9 30 30 31 1 1 13 12 12 17 10 10 19 10 10 20 12 12 21 13 13 22 13 13 13 37 37 38 14 14 23 15 15 23 16 16 22 17 17 21 19 19 20 1 1 1 1 1 1 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 5 12 5 12 12 7 9 9 7 24 8 24 24 6 25 26 25 26 26 27 28 27 28 28 10 11 29 11 29 29 14 15 15 30 31 32 31 32 32 13 16 16 17 18 18 19 33 33 20 34 34 21 35 35 22 36 36 37 38 39 38 39 39 23 40 40 23 41 41 22 42 42 21 43 43 20 44 44 117.968 108.8365 110.4144 107.9359 106.9357 103.8057 106.4434 111.3137 112.969 117.227 112.8031 120.2399 115.435 118.94 111.4813 108.0657 111.6017 108.7202 109.6629 107.1595 115.1474 114.4893 119.5825 119.1913 115.7599 111.4858 115.0223 100.5948 115.512 105.2298 107.2564 118.2117 123.1715 118.5938 110.1285 110.4991 111.5307 108.1307 108.5713 107.8782 121.0747 113.9662 124.9121 114.9451 124.5249 120.5296 121.0878 119.1888 119.723 120.5353 119.9245 119.5282 118.1991 119.8605 121.9395 122.0195 118.1354 119.845 111.4224 110.4459 111.2527 109.078 106.2778 108.2182 119.8422 119.9933 120.1635 120.4697 119.5777 119.9514 119.4445 119.6986 120.8548 120.4774 119.5451 119.9775 119.4708 120.2539 120.275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 12 12 3 3 4 4 5 5 1 1 1 9 9 9 1 1 1 7 7 7 2 2 2 8 8 8 24 24 24 7 7 24 24 5 5 11 11 29 29 5 5 5 10 10 10 29 29 29 9 9 15 15 9 9 14 14 1 1 16 16 1 1 13 13 12 12 18 18 12 12 12 17 17 17 10 10 33 33 10 10 34 34 12 12 35 35 13 13 36 36 14 14 40 40 15 15 41 41 16 16 42 1 1 1 1 1 1 1 1 1 1 1 1 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 5 5 5 5 5 5 12 12 12 12 12 12 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 22 22 22 7 9 7 9 7 9 13 16 13 16 13 16 6 25 26 6 25 26 10 11 29 10 11 29 5 25 26 5 25 26 5 25 26 27 28 27 28 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 19 33 19 33 20 34 20 34 17 18 17 18 21 35 21 35 22 36 22 36 37 38 39 37 38 39 23 40 23 40 23 41 23 41 22 42 22 42 21 43 21 43 20 44 20 44 19 44 19 44 17 43 17 150.064 26.5667 20.9217 -102.5756 -92.3333 144.1694 40.3802 -137.2466 169.9058 -7.721 -76.1206 106.2526 98.931 -141.6525 -24.0761 -138.6098 -19.1933 98.3831 -82.2432 51.7478 166.6054 158.0621 -67.947 46.9106 -96.4204 144.5521 27.6872 -165.9295 75.043 -41.8219 40.2432 -78.7843 164.3509 -150.1153 2.7072 2.8092 155.6317 -69.7606 112.0123 156.489 -21.7382 38.4163 -139.8108 170.6023 51.2051 -68.784 -57.2811 -176.6782 63.3326 59.6576 -59.7396 -179.7288 -178.5227 1.6861 -0.2127 179.996 178.2509 -3.0131 0.0302 178.7661 -176.8521 3.3628 0.5032 -179.2819 176.9721 -3.3639 -0.5491 179.1149 -0.1186 179.7819 179.6759 -0.4236 -57.2584 -178.657 61.1442 122.9678 1.5693 -118.6296 0.2315 179.8566 -179.9783 -0.3532 0.133 179.7255 -178.6079 0.9845 0.1916 179.6605 -179.4651 0.0038 -0.1965 179.8782 179.9046 -0.0207 -0.065 179.7376 -179.6894 0.1131 -0.1154 -179.9179 -179.7063 0.4912 0.1595 -179.9155 -179.303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.26249999999976 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5.226870 6.817587 4.494602 5.382769 5.439423 6.456598 3.810697 2.429717 4.903274 5.866862 5.328760 1.397292 2.796025 7.122545 6.233008 4.191297 0.000000 4.886622 7.542840 3.988044 6.191832 4.543372 6.288528 5.909095 7.647432 3.839047 2.426913 4.330615 5.480883 4.984862 2.793680 1.397755 6.881002 6.093424 3.614809 2.419044 0.000000 3.982237 3.748645 4.980867 4.223965 4.791188 4.385436 4.769869 5.174256 6.245053 6.625233 7.026095 2.432501 2.815344 7.080711 6.962754 1.391401 2.423849 4.301715 7.814480 7.712053 0.000000 4.518307 4.382297 5.263550 5.129304 5.218724 4.823266 5.416154 5.678670 6.561881 6.624017 7.490457 2.801445 2.432874 6.913960 6.854575 2.413419 1.391812 3.782192 7.416267 7.365582 1.402759 0.000000 5.683706 7.599174 5.043139 7.036602 5.026406 6.312425 6.212190 7.532603 4.330200 2.807336 5.135481 6.059682 5.407481 2.422743 2.424059 7.415557 6.342495 4.042791 1.398606 1.398066 8.113964 7.636912 0.000000 3.625725 2.150954 4.621216 4.424475 2.526936 1.096427 2.231054 2.262275 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6.146676 3.908721 2.173939 7.965027 7.320767 4.800668 3.437499 1.095826 8.878758 8.589918 2.178642 7.842073 7.260008 7.551250 10.272709 9.909984 5.455143 4.895755 6.148843 4.731180 5.006169 2.492689 8.421555 7.360455 4.101808 5.082111 4.506060 4.347246 0.000000 4.955501 4.001639 6.111901 4.897615 5.950674 5.290441 5.898733 5.425956 7.415829 7.949344 8.052120 3.411281 3.977105 8.234685 8.541401 2.172546 3.448063 5.490757 9.050210 9.332171 1.094257 2.185643 9.573166 5.586632 6.978292 5.665992 5.847032 5.874476 7.953138 9.141085 7.944661 7.802518 8.035954 8.578412 2.532103 4.351420 5.995356 5.951491 5.982343 9.468766 9.938332 0.000000 5.761291 5.404998 6.531173 6.356947 6.599003 6.330277 6.991112 6.843086 7.937112 8.004831 8.861708 3.864825 3.462040 7.984688 8.486281 3.433064 2.173317 4.722392 8.440364 8.918891 2.177439 1.095649 8.900083 6.199938 8.048246 7.094019 7.115010 7.564134 8.500687 9.863682 9.042922 8.598292 7.866554 8.737173 4.357278 2.498601 5.419592 4.703425 5.389710 8.674773 9.481291 2.520962 0.000000 6.767593 9.152286 5.900352 8.313610 6.206547 8.201454 7.602372 9.693628 5.475861 3.944983 6.326087 7.175649 6.401442 3.441181 3.446985 8.567004 7.333428 4.918497 2.182868 2.182214 9.255524 8.703001 1.095947 7.657798 7.719099 8.342879 10.218401 10.300258 5.829764 6.207877 7.376937 6.346851 4.346905 4.343085 9.200176 7.110868 4.725420 4.815338 4.390773 2.517587 2.513399 10.341955 9.455490 0.000000 0.3324593 0.1963760 0.1617946 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= 269 271 271 271 271 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 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 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= 17020 NPrTT= 85623 LenC2= 15201 LenP2D= 47101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.16D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 271 271 271 271 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1374.67529536635 -1374.65542703838 0.019868327965 -1375.08287671495 -0.427449676568 -1375.16731721156 -0.084440496605 -1375.31971762822 -0.152400416661 -1375.32795524207 -0.008237613855 -1375.33009977899 -0.002144536923 -1375.33073527698 -0.000635497987 -1375.33075720090 -0.000021923921 -1375.33093165460 -0.000174453699 -1375.33093660230 -0.000004947698 -1375.33093525302 0.000001349285 -1375.33093706720 -0.000001814188 -1375.33093712270 -0.000000055493 -1375.33093712487 -0.000000002176 -1375.33093712506 -0.000000000192 -1375.33093712508 -0.000000000011 -1375.33093712508 0.000000000000 -1375.33093713 18 1.371552773404e+03 -7.738900939086e+03 2.734176860800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 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. 3.59408763e-01 9.11706781e-01 1.55384356e+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 7 6 6 6 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 0.002300341 0.057700670 0.086280821 -0.036600683 -0.013026757 0.000584695 0.105321507 -0.131861507 -0.021651615 -0.092044068 0.054994730 -0.141999813 0.020069488 0.049839653 0.011587681 0.008642399 0.007058202 -0.002369840 -0.005077801 -0.000805098 -0.000476626 0.005516127 0.007996668 0.006919606 0.008873443 -0.006033926 0.000717960 0.002678784 0.010281969 -0.006775561 0.003896998 -0.005394444 -0.010575749 -0.052535872 -0.007304675 0.045361231 0.008820517 -0.007830363 0.008555056 -0.000765298 0.003107364 0.000815995 0.000702858 -0.007124436 -0.012203273 -0.001587120 0.009154118 -0.017419301 0.003303015 -0.000452250 -0.001610907 0.020569338 -0.009976100 -0.000260392 0.002047646 0.004812296 0.009894747 0.001880514 -0.008388422 -0.002652928 -0.007101228 0.000131168 0.002960792 -0.012542614 0.000617296 0.005206859 0.005308314 -0.005721523 0.007426039 0.003484924 0.001257120 -0.000444143 0.001226093 -0.008443181 0.000592120 0.005236186 -0.001990289 0.005934691 0.003352467 0.002125437 0.006954002 0.004154881 0.004478960 -0.007253327 -0.009371613 -0.013094638 0.001156452 0.006302966 0.002769481 0.000768070 -0.004019965 0.004573508 -0.002292212 -0.001295158 0.002686349 0.000937034 -0.001147625 0.006316060 -0.000044390 0.002998569 0.001590419 0.003291583 0.001917653 -0.001433350 0.001326558 0.002879944 -0.002438287 0.003002952 -0.002983970 0.003662760 0.003892178 -0.004043856 -0.000841534 0.005265148 -0.000251574 0.000946228 -0.000377341 0.001698842 0.002283463 0.004751685 0.001065625 -0.004576164 -0.000677387 -0.003475619 0.001688416 -0.001360374 -0.002329318 -0.000607870 0.002345611 0.002923939 -0.002727522 0.003915613 0.141999813 0.025285381 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1375.41604698367 -1375.41606104581 -0.000014062136 -1375.41605952834 0.000001517471 -1375.41606119807 -0.000001669733 -1375.41606127633 -0.000000078264 -1375.41606129062 -0.000000014290 -1375.41606129413 -0.000000003512 -1375.41606129455 -0.000000000420 -1375.41606129462 -0.000000000064 -1375.41606129465 -0.000000000028 -1375.41606129 10 1.369457147576e+03 -7.570029711659e+03 2.651721723952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 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 V V V V V V V V V V V V -88.283087 -18.777131 -18.759862 -18.758737 -14.038257 -9.963228 -9.955883 -9.953732 -9.951174 -9.942332 -9.938395 -9.919978 -9.918639 -9.915788 -9.915238 -9.914809 -9.907457 -9.906991 -9.906118 -9.904554 -9.901325 -9.889385 -9.885465 -7.874362 -5.894461 -5.892491 -5.891248 -0.966363 -0.962415 -0.871011 -0.839304 -0.797103 -0.776355 -0.716285 -0.711265 -0.702735 -0.674077 -0.666836 -0.652453 -0.632343 -0.614253 -0.603036 -0.572777 -0.552068 -0.544738 -0.540570 -0.532799 -0.512736 -0.479461 -0.465211 -0.457419 -0.435431 -0.432698 -0.429807 -0.424569 -0.417086 -0.406059 -0.402280 -0.395773 -0.388048 -0.384143 -0.381512 -0.373376 -0.371186 -0.370054 -0.356181 -0.347244 -0.344358 -0.339434 -0.335128 -0.326963 -0.322657 -0.319836 -0.316502 -0.314039 -0.298594 -0.295084 -0.281535 -0.256247 -0.243845 -0.239713 -0.236991 -0.231234 -0.228419 -0.224450 -0.220656 -0.217876 -0.205310 -0.099081 -0.067630 -0.044653 -0.043791 -0.035766 -0.012987 0.002785 0.009129 0.026316 0.028725 0.066646 0.085622 0.091080 0.095201 0.099512 0.101278 0.110022 0.112039 0.116577 0.124228 0.129658 0.132338 0.135311 0.136761 0.139217 0.143877 0.147173 0.153581 0.159824 0.163368 0.165946 0.168173 0.175193 0.182397 0.183727 0.186847 0.206821 0.214572 0.217833 0.221496 0.227905 0.238470 0.242267 0.248320 0.252309 0.257949 0.265560 0.272675 0.273493 0.278539 0.282076 0.284078 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74109 1.22729 0.97897 1.00401 1.14216 0.63756 1.79671 1.79647 1.79636 0.20933 0.20947 0.20934 0.69294 0.68823 0.68925 0.44726 0.41394 0.44723 1.13275 0.85893 0.97790 0.97021 0.97027 0.97588 1.35587 0.28564 0.27805 0.48570 1.13284 0.85893 0.97625 1.02497 1.08807 0.95851 1.22142 0.41794 0.36185 0.49622 1.13285 0.85891 0.97822 1.01589 1.11604 1.14997 0.99677 0.43825 0.46059 0.38337 1.16001 0.83016 0.87009 0.88083 0.86359 0.84213 1.11260 0.12337 0.15257 0.44658 1.17445 0.81400 0.76685 0.51107 0.74831 0.85470 0.95187 -0.00957 0.05352 0.14900 1.17429 0.81416 0.73323 0.65254 0.92810 0.80102 0.92451 0.14746 0.07726 0.17124 1.17439 0.81425 0.76315 0.60714 0.83807 0.78412 0.97626 0.11785 0.07423 0.20740 1.17441 0.81394 0.73246 0.63985 0.75426 0.92466 0.89707 0.03457 0.17275 0.11584 1.17440 0.81391 0.75450 0.40486 0.80478 0.87861 0.89794 0.11629 -0.16510 -0.17665 1.17420 0.81430 0.72047 0.71886 0.92806 0.94253 0.85175 0.20433 0.24434 0.12975 1.17446 0.81373 0.74816 0.63490 0.85087 0.87640 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0.51302 0.25283 0.50843 0.26777 0.51154 0.25760 0.50615 0.22807 0.51630 0.24995 0.51499 0.23779 0.50483 0.18608 0.51516 0.24570 0.50122 0.22065 0.51180 0.27318 0.50464 0.22153 0.51624 0.25889 0.51612 0.25690 0.51441 0.24457 0.51515 0.25359 0.51597 0.25555 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 N C C C 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 0.872387 -0.291207 -0.536998 -0.530855 -0.281921 -0.014211 -0.423800 -0.356857 -0.259801 0.496456 -0.728589 -0.180437 0.492480 -0.416392 -0.332814 -0.218029 -0.399023 -0.807130 -0.238284 -0.256687 -0.244147 -0.213840 -0.239427 0.248982 0.219241 0.296818 0.222243 0.218441 0.234154 0.223799 0.230862 0.265782 0.233744 0.247227 0.309094 0.239139 0.278136 0.215023 0.273831 0.224867 0.226986 0.241017 0.231266 0.228473 0.00000 4.53135713e-01 1.21988287e+00 1.42305871e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1518 3.1006 3.6171 4.9014 -137.6559 -127.5783 -144.9626 -0.1498 -5.9855 -9.3743 -0.9236 9.1540 -8.2303 -0.1498 -5.9855 -9.3743 -35.3160 69.1292 81.9393 11.9636 -29.7548 35.4346 28.0300 -1.3922 19.0402 8.7227 -5398.6589 -2397.3104 -1844.2830 281.8116 6.9139 146.1223 302.7467 15.0676 298.3771 -1292.1726 -1134.8875 -693.9056 40.8514 10.7039 126.0133 0 -1375.4160613 3.918E-9 1.656E-5 -0.686695,6.8057569,-6.1190618,-0.1113615,-4.4500966,-6.9695853 C01 [X(C18H21N1O3S1)] 0.4531357 1.2198829 1.4230587 @ 0.000055696 -0.000107874 0.000006892 -0.000014401 -0.000019797 0.000004081 -0.000047453 0.000057183 0.000028898 -0.000031601 0.000024603 -0.000032391 0.000007522 0.000050388 0.000007135 -0.000009764 0.000015302 0.000019655 0.000026610 -0.000027420 0.000001756 0.000014619 0.000009112 -0.000022273 0.000030784 -0.000025020 0.000005479 -0.000005440 0.000011476 -0.000010838 0.000002196 -0.000006052 -0.000004717 -0.000006245 0.000011015 -0.000013224 -0.000015663 0.000004563 0.000010087 0.000003950 -0.000004374 0.000007422 -0.000004179 -0.000004339 0.000000862 0.000013462 0.000006406 0.000003847 0.000007302 -0.000003019 -0.000003614 0.000013634 0.000007709 0.000006887 -0.000002705 0.000002829 -0.000000558 -0.000003630 -0.000006983 0.000004863 -0.000009769 -0.000000423 0.000005969 -0.000011697 0.000012470 0.000001053 0.000000413 -0.000005764 -0.000001359 0.000001578 -0.000002784 -0.000005908 -0.000005858 -0.000004962 -0.000017151 -0.000003403 0.000004856 -0.000011059 0.000002639 0.000001370 -0.000002181 0.000006343 0.000004418 -0.000002186 0.000003874 -0.000010062 -0.000003644 0.000001509 -0.000007069 -0.000003019 0.000000727 -0.000006381 -0.000000238 -0.000003963 -0.000005260 0.000000874 0.000002696 -0.000000336 -0.000003370 -0.000002365 -0.000006915 0.000000167 0.000012672 0.000016265 0.000002687 -0.000002881 0.000007621 0.000004167 -0.000009646 -0.000007936 0.000004827 -0.000004289 0.000009545 0.000007095 -0.000004046 -0.000001889 -0.000005895 0.000000395 -0.000000873 -0.000000247 -0.000004558 -0.000006618 0.000002601 -0.000000053 0.000009443 0.000000121 -0.000001371 0.000009893 0.000004134 -0.000003640 -0.000004319 0.000002314 310.26249999999976 AuxInfo=1/0/N:18,11,23,19,20,22,21,17,14,15,16,7,8,13,9,10,6,12,5,3,4,2,1/E:(4,5)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,18.3,20.1,21.1/rA:44SOO1O1NCCCCC3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s5s6;s2s6;s5;s9;s9;s1;s12;s10;s10;s12;s13;s13;s14;s15;s16;s17s21;s19s20;s6;s7;s7;s8;s8;s9;s11;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000187724 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H21NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.26249999999976 0 1 AuxInfo=1/0/N:18,11,23,19,20,22,21,17,14,15,16,7,8,13,9,10,6,12,5,3,4,2,1/E:(4,5)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,18.3,20.1,21.1/rA:44SOO1O1NCCCCC3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s5s6;s2s6;s5;s9;s9;s1;s12;s10;s10;s12;s13;s13;s14;s15;s16;s17s21;s19s20;s6;s7;s7;s8;s8;s9;s11;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15352.inp" -scrdir="/scratch/" chk=000187724-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000187724 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 14 12 12 12 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 31.9720718 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000336 0.000073 0.071348 0.026061 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.926705e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2173.4347414417 280 648 280 88 88 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 0 310.26249999999976 AuxInfo=1/0/N:18,11,23,19,20,22,21,17,14,15,16,7,8,13,9,10,6,12,5,3,4,2,1/E:(4,5)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,18.3,20.1,21.1/rA:44SOO1O1NCCCCC3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s5s6;s2s6;s5;s9;s9;s1;s12;s10;s10;s12;s13;s13;s14;s15;s16;s17s21;s19s20;s6;s7;s7;s8;s8;s9;s11;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.828547 0.000000 1.629427 5.433887 0.000000 1.638862 3.716803 2.801004 0.000000 1.985310 3.437088 2.947100 2.937901 0.000000 3.649591 1.515292 5.114220 3.845936 2.495962 0.000000 2.809151 2.588190 4.115452 2.968284 1.503377 1.516535 0.000000 4.773487 1.508258 6.335039 4.523700 3.887546 1.499078 2.614763 0.000000 2.911734 4.876660 3.143432 3.833325 1.527272 3.740835 2.526798 5.069230 0.000000 3.555112 5.878444 3.237828 4.856186 2.528842 4.793686 3.842814 6.238393 1.532351 0.000000 3.256260 5.633029 3.220664 3.677167 2.592911 4.644892 3.175870 5.748799 1.546709 2.604229 0.000000 1.901274 3.487005 2.903632 2.848866 3.059048 3.820885 3.729688 4.832700 4.319483 4.643463 5.041160 0.000000 2.898280 4.445151 3.350395 4.164568 3.703193 4.622555 4.653910 5.762616 4.767607 4.644749 5.710355 1.416196 0.000000 4.462738 6.086259 4.348768 5.854878 3.160332 4.928463 4.355734 6.389531 2.533766 1.419581 3.866579 5.106216 4.828004 0.000000 3.980659 6.959709 3.049636 5.283020 3.591748 6.018870 4.965826 7.450911 2.593279 1.415454 3.019667 5.133220 5.027568 2.437633 0.000000 2.784875 3.049284 4.012197 2.968910 3.927291 3.918494 4.110303 4.517382 5.328631 5.888526 5.919231 1.404199 2.500728 6.346056 6.450122 0.000000 4.181728 4.904440 4.703980 5.222450 4.954036 5.370610 5.713693 6.309931 6.112829 5.973754 7.099716 2.392560 1.421501 5.976774 6.372527 2.822731 0.000000 3.278896 5.438777 3.131632 4.836559 3.731730 5.221180 5.015542 6.562523 4.355400 3.768294 5.382127 2.593830 1.513941 3.840911 3.953531 3.902231 2.549335 0.000000 5.502062 7.286596 5.111317 7.005024 4.468010 6.211840 5.730902 7.678975 3.847690 2.465575 5.035948 5.937145 5.358390 1.412025 2.826316 7.251657 6.374827 4.098201 0.000000 5.116964 8.032032 4.059330 6.533064 4.781379 7.108966 6.206730 8.583749 3.883091 2.456096 4.413726 5.960575 5.539400 2.812916 1.413004 7.343797 6.748881 4.203224 2.442981 0.000000 4.119126 3.733442 5.196788 4.360615 5.130683 4.803360 5.298813 5.233789 6.557672 6.972766 7.269698 2.415996 2.882882 7.242603 7.529841 1.411443 2.452499 4.396565 8.009603 8.271989 0.000000 4.666011 4.614507 5.472047 5.309510 5.551537 5.457083 5.991704 6.088842 6.885332 7.002425 7.774511 2.769236 2.479230 7.077604 7.489834 2.438531 1.412866 3.860249 7.621257 8.007604 1.412265 0.000000 5.784482 8.182185 4.993416 7.303492 5.144554 7.198600 6.535297 8.690699 4.380039 2.849042 5.260371 6.327547 5.696223 2.446093 2.453816 7.713322 6.753106 4.275453 1.414730 1.413753 8.498469 8.072794 0.000000 4.073193 2.188575 5.387872 4.626563 2.695628 1.097552 2.221315 2.245924 3.836192 4.599905 5.020161 4.003891 4.477717 4.422709 5.900723 4.295146 5.146450 4.914364 5.604807 6.833065 5.004917 5.387953 6.714469 0.000000 3.699413 3.435538 4.787189 3.807420 2.126397 2.146341 1.108204 2.996545 2.501488 3.906048 3.015606 4.789410 5.628580 4.376817 5.092030 5.218281 6.723076 5.807876 5.787585 6.344769 6.397181 7.060422 6.643832 2.678016 0.000000 2.687764 2.662709 4.068594 2.226037 2.174211 2.161230 1.111877 2.784219 3.124670 4.517982 3.296020 3.765935 4.930720 5.247097 5.445460 3.903681 5.970527 5.467821 6.604289 6.762175 5.181576 6.082988 7.266926 3.107515 1.786464 0.000000 5.738382 2.209859 7.286486 5.586928 4.741544 2.252398 3.557659 1.096719 5.887005 6.956687 6.684382 5.595630 6.377767 6.916584 8.234903 5.237547 6.763610 7.177593 8.143196 9.291014 5.735853 6.484074 9.257530 2.572037 3.809180 3.859270 0.000000 5.001212 2.203176 6.546477 4.413471 4.260707 2.249231 2.820926 1.098170 5.311617 6.639724 5.704331 5.333588 6.423807 6.972084 7.786087 4.936193 7.052545 7.234124 8.321765 9.015667 5.769227 6.778372 9.258913 3.178440 3.046824 2.630082 1.858931 0.000000 3.816388 4.943854 4.239990 4.577343 2.047550 3.588679 2.533388 4.829169 1.111583 2.116275 2.155915 5.066658 5.499977 2.615326 3.354010 5.970047 6.760831 5.118365 3.985865 4.502147 7.146626 7.485178 4.760713 3.582436 2.089586 3.328101 5.526769 5.084089 0.000000 4.311368 6.625294 4.049477 4.755615 3.527490 5.525038 4.091468 6.613552 2.188315 2.851233 1.104721 6.068169 6.624617 4.038407 3.068385 7.002118 8.027378 6.119031 5.071120 4.331725 8.338315 8.782387 5.194279 5.812397 3.710901 4.287904 7.493837 6.549029 2.486491 0.000000 3.467824 5.267758 3.817939 3.417406 2.800996 4.335239 2.827135 5.208518 2.193003 3.544950 1.104663 5.252999 6.133637 4.682989 4.107133 5.898324 7.463726 6.047799 5.951670 5.506026 7.279329 7.960195 6.298994 4.907469 2.543734 2.706939 6.176827 4.983547 2.492593 1.788911 0.000000 2.889886 5.917627 2.470201 3.302923 2.947020 5.154439 3.709775 6.263688 2.204179 2.917072 1.102184 4.745203 5.422567 4.308228 2.903183 5.647570 6.824718 5.105510 5.334331 4.274349 7.005870 7.505432 5.323868 5.577036 3.818980 3.626773 7.258581 6.208205 3.091531 1.791869 1.783997 0.000000 4.664848 5.533038 4.914405 5.940668 3.042296 4.282474 3.954128 5.683134 2.707951 2.176963 4.180188 5.164693 4.972091 1.097451 3.431127 6.263584 6.014776 4.231490 2.175970 3.910367 7.107256 6.993404 3.439417 3.642244 3.900703 4.972277 6.092198 6.336639 2.427317 4.431974 4.790579 4.792192 0.000000 3.808237 7.136342 2.646829 4.897748 3.805385 6.297100 5.084282 7.651583 2.819770 2.177616 2.685587 5.203303 5.298518 3.432580 1.093082 6.443098 6.683673 4.395192 3.919184 2.171143 7.610443 7.706599 3.439198 6.361220 5.235596 5.348167 8.530572 7.853648 3.721862 2.742426 3.754528 2.239669 4.339536 0.000000 2.834003 2.788792 4.211311 2.399751 3.979372 3.767375 3.843449 4.125516 5.360173 6.168679 5.732206 2.167048 3.473118 6.767294 6.761960 1.093379 3.915463 4.760752 7.806030 7.802014 2.195558 3.443833 8.280147 4.402065 4.916048 3.369435 4.949080 4.319673 5.959365 6.836463 5.521996 5.478984 6.648591 6.635675 0.000000 5.059927 5.838042 5.368699 6.226707 5.694846 6.196913 6.565189 7.187354 6.724725 6.360657 7.794569 3.390390 2.165970 6.191259 6.679316 3.918771 1.096059 2.728382 6.354806 6.833027 3.442830 2.176892 6.678774 5.824843 7.518520 6.921457 7.560176 7.993740 7.347939 8.649882 8.258607 7.527088 6.273736 7.091567 5.011512 0.000000 3.133865 6.014188 2.460466 4.672271 3.905613 5.761531 5.281179 7.114679 4.279630 3.621850 5.046983 2.918198 2.174698 4.014812 3.437288 4.261601 3.299544 1.103265 4.230699 3.684477 4.918481 4.525528 4.079267 5.598710 6.031330 5.604154 7.839664 7.661396 5.196216 5.730914 5.797675 4.583665 4.626124 3.687424 4.999776 3.522316 0.000000 4.373353 6.243524 4.144731 5.907009 4.740163 6.066132 6.002743 7.383099 5.302245 4.529157 6.388285 3.483934 2.161857 4.348789 4.627427 4.662528 2.628326 1.102493 4.281086 4.563808 4.878735 4.040160 4.393718 5.627052 6.769875 6.511569 7.897113 8.132026 5.992064 7.055408 7.098124 6.125320 4.738591 5.167774 5.617607 2.340969 1.796613 0.000000 3.239396 5.155577 3.232051 4.848674 3.082127 4.653895 4.417898 6.084561 3.574266 2.910741 4.793808 2.940277 2.173971 2.794565 3.378444 4.270136 3.274179 1.105094 3.184728 3.706711 4.909443 4.503133 3.625044 4.233551 5.077104 5.049330 6.666449 6.785068 4.208724 5.462486 5.486022 4.722923 3.128314 4.011779 5.013161 3.485036 1.766890 1.788444 0.000000 6.335938 7.689599 6.078531 7.844464 5.192093 6.612712 6.344138 8.031775 4.711145 3.455199 5.992640 6.556678 5.861085 2.177645 3.922246 7.818210 6.705647 4.643828 1.095956 3.438891 8.445867 7.947329 2.181907 5.858814 6.375653 7.297967 8.362096 8.763084 4.682629 6.023963 6.844928 6.363038 2.504026 5.015132 8.431905 6.563046 4.958178 4.632896 3.735495 0.000000 5.730277 8.911700 4.444058 7.081129 5.666673 8.061373 7.096694 9.523048 4.764474 3.444352 5.048018 6.589380 6.146676 3.908721 2.173939 7.965027 7.320767 4.800668 3.437499 1.095826 8.878758 8.589918 2.178643 7.842073 7.260008 7.551250 10.272709 9.909984 5.455143 4.895755 6.148843 4.731180 5.006170 2.492689 8.421555 7.360455 4.101807 5.082110 4.506060 4.347246 0.000000 4.955501 4.001638 6.111901 4.897615 5.950674 5.290441 5.898733 5.425955 7.415829 7.949344 8.052120 3.411281 3.977105 8.234686 8.541401 2.172546 3.448063 5.490757 9.050209 9.332172 1.094258 2.185643 9.573166 5.586632 6.978292 5.665993 5.847031 5.874476 7.953137 9.141084 7.944660 7.802518 8.035954 8.578412 2.532103 4.351420 5.995357 5.951492 5.982344 9.468766 9.938331 0.000000 5.761291 5.404998 6.531173 6.356947 6.599003 6.330278 6.991112 6.843087 7.937111 8.004832 8.861709 3.864825 3.462040 7.984689 8.486281 3.433065 2.173317 4.722392 8.440364 8.918891 2.177438 1.095649 8.900082 6.199938 8.048245 7.094020 7.115010 7.564134 8.500687 9.863682 9.042922 8.598292 7.866554 8.737172 4.357278 2.498600 5.419592 4.703425 5.389709 8.674773 9.481290 2.520963 0.000000 6.767592 9.152286 5.900351 8.313609 6.206546 8.201453 7.602371 9.693628 5.475860 3.944982 6.326086 7.175649 6.401442 3.441180 3.446984 8.567003 7.333428 4.918497 2.182867 2.182213 9.255523 8.703002 1.095946 7.657797 7.719098 8.342878 10.218400 10.300257 5.829764 6.207876 7.376935 6.346850 4.346904 4.343085 9.200176 7.110868 4.725419 4.815337 4.390773 2.517587 2.513399 10.341955 9.455490 0.000000 C18H21NO3S 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 0 310.26249999999976 AuxInfo=1/0/N:18,11,23,19,20,22,21,17,14,15,16,7,8,13,9,10,6,12,5,3,4,2,1/E:(4,5)(9,10)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,18.3,20.1,21.1/rA:44SOO1O1NCCCCC3CC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s5s6;s2s6;s5;s9;s9;s1;s12;s10;s10;s12;s13;s13;s14;s15;s16;s17s21;s19s20;s6;s7;s7;s8;s8;s9;s11;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3324593 0.1963760 0.1617946 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= 17020 NPrTT= 85623 LenC2= 15201 LenP2D= 47101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.16D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 272 272 272 272 272 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1374.72374374644 -1374.22700697139 0.496736775049 -1374.64208721563 -0.415080244236 -1374.41615334035 0.225933875279 -1375.36901369945 -0.952860359098 -1375.27534027855 0.093673420897 -1375.38473066504 -0.109390386486 -1375.41507853545 -0.030347870410 -1375.41599555404 -0.000917018595 -1375.41623395558 -0.000238401533 -1375.41625171074 -0.000017755162 -1375.41603653851 0.000215172232 -1375.41603559018 0.000000948328 -1375.41603435113 0.000001239051 -1375.41604089183 -0.000006540701 -1375.41604252475 -0.000001632925 -1375.41604254994 -0.000000025189 -1375.41604255315 -0.000000003209 -1375.41604255345 -0.000000000305 -1375.41604255350 -0.000000000045 -1375.41604255351 -0.000000000009 -1375.41604255 21 1.369457249580e+03 -7.570030071766e+03 2.651722038191e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257662 IEndB= 257662 NGot= 402653184 MDV= 402490843 LenX= 402490843 LenY= 402412002 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652460 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 5.05D+02 7.98D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 2.59D+02 3.27D+00. 132 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 7.65D-01 1.20D-01. 132 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 3.70D-04 1.44D-03. 95 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 4.62D-08 1.46D-05. 8 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 4.86D-12 1.78D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 2.51D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.26D-14 Solved reduced A of dimension 634 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.114 13.996 232.166 3.212 -16.479 185.276 512.418 71.837 446.805 -7.380 -30.690 422.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8587.600S 2017-10-11T21:29:50.000+02:00 -88.28309 -18.77713 -18.75985 -18.75873 -14.03828 -9.96324 -9.95589 -9.95375 -9.95115 -9.94234 -9.93838 -9.91996 -9.91862 -9.91577 -9.91522 -9.91481 -9.90746 -9.90699 -9.90612 -9.90456 -9.90134 -9.88939 -9.88545 -7.87436 -5.89446 -5.89249 -5.89125 -0.96637 -0.96241 -0.87101 -0.83931 -0.79709 -0.77635 -0.71629 -0.71126 -0.70273 -0.67408 -0.66684 -0.65245 -0.63234 -0.61425 -0.60304 -0.57278 -0.55206 -0.54474 -0.54057 -0.53280 -0.51274 -0.47946 -0.46520 -0.45742 -0.43543 -0.43270 -0.42981 -0.42457 -0.41709 -0.40606 -0.40228 -0.39577 -0.38805 -0.38415 -0.38151 -0.37337 -0.37119 -0.37005 -0.35618 -0.34725 -0.34435 -0.33943 -0.33512 -0.32696 -0.32266 -0.31982 -0.31650 -0.31403 -0.29860 -0.29509 -0.28154 -0.25624 -0.24384 -0.23971 -0.23698 -0.23122 -0.22841 -0.22444 -0.22066 -0.21788 -0.20532 -0.09908 -0.06761 -0.04464 -0.04379 -0.03577 -0.01298 0.00279 0.00914 0.02632 0.02870 0.06664 0.08562 0.09108 0.09520 0.09951 0.10127 0.11003 0.11204 0.11658 0.12423 0.12966 0.13234 0.13531 0.13676 0.13922 0.14388 0.14716 0.15358 0.15982 0.16337 0.16595 0.16817 0.17520 0.18240 0.18374 0.18685 0.20682 0.21457 0.21784 0.22150 0.22791 0.23849 0.24229 0.24834 0.25231 0.25797 0.26560 0.27271 0.27351 0.27855 0.28208 0.28411 0.29609 0.30408 0.31402 0.31866 0.32118 0.33212 0.33773 0.34475 0.34588 0.35090 0.35218 0.35617 0.35776 0.36296 0.36864 0.36901 0.37712 0.37965 0.38254 0.39013 0.39561 0.40165 0.40611 0.41081 0.41678 0.41814 0.42485 0.43101 0.43693 0.44772 0.45024 0.45571 0.46428 0.47394 0.48129 0.49339 0.49393 0.49663 0.50338 0.53506 0.54160 0.55489 0.56793 0.59046 0.59639 0.60272 0.60800 0.61741 0.62642 0.62850 0.64483 0.65420 0.67024 0.67691 0.68964 0.70962 0.71505 0.72330 0.73780 0.74968 0.76639 0.77686 0.79120 0.81430 0.81935 0.83682 0.86161 0.87662 0.87749 0.89783 0.90876 0.91351 0.91693 0.93138 0.94523 0.95815 0.96325 0.97205 0.98077 1.00359 1.01082 1.02993 1.03456 1.04761 1.05583 1.05948 1.08779 1.09610 1.10930 1.11384 1.12068 1.14169 1.15327 1.17126 1.17647 1.18729 1.19459 1.21406 1.22674 1.25402 1.26767 1.28998 1.30785 1.33793 1.34560 1.37361 1.41251 1.45128 1.46864 1.48702 1.51730 1.62058 1.66236 5.11412 5.18463 5.24731 7.44265 22.28704 22.32588 22.41339 22.52962 22.53838 22.55812 22.56215 22.57111 22.60686 22.62887 22.64100 22.65336 22.67068 22.68072 22.68590 22.69568 22.77752 22.78155 31.49270 41.43957 41.46982 41.47595 191.68742 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 N C C C 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 0.872223 -0.291162 -0.536975 -0.530952 -0.281985 -0.014463 -0.423688 -0.356839 -0.260115 0.496322 -0.728467 -0.179828 0.492753 -0.416283 -0.332724 -0.218390 -0.399021 -0.807019 -0.238299 -0.256728 -0.244193 -0.213842 -0.239354 0.249091 0.219280 0.296791 0.222226 0.218441 0.234226 0.223779 0.230882 0.265764 0.233700 0.247235 0.309025 0.239085 0.278127 0.215004 0.273790 0.224858 0.227005 0.241022 0.231251 0.228447 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 22 23 S O O O N C C C C C C C C C C C C C C C C C C 0.872223 -0.291162 -0.536975 -0.530952 -0.281985 0.234627 0.092383 0.083827 -0.025888 0.496322 -0.008042 -0.179828 0.492753 -0.182583 -0.085489 0.090634 -0.159936 -0.040098 -0.013440 -0.029723 -0.003171 0.017408 -0.010907 0.00000 1.73653168e-01 -3.82041706e-01 -1.88223711e+00 2.75114128e+02 1.39956884e+01 2.32166092e+02 3.21164618e+00 -1.64785311e+01 1.85275634e+02 -12.6703 -0.0019 0.0003 0.0012 1.7221 9.7157 15.3078 31.2518 39.5090 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 12.8068 31.0053 39.4560 47.6723 51.8859 64.9041 71.2371 82.6700 125.1614 145.6831 149.3867 160.8404 190.8002 202.7948 213.5952 223.5629 234.6234 255.6466 260.6441 263.4285 278.9967 290.0462 344.7731 376.3078 389.0689 401.3400 404.7045 418.7454 438.9326 450.6041 473.3210 514.9753 521.7414 534.8612 569.5375 614.9909 626.8459 644.5096 688.2760 700.0042 702.6237 739.8022 763.6103 783.9449 788.5229 799.6115 807.6870 811.0224 850.0908 868.7640 879.9329 915.2270 921.7824 938.0421 955.8786 974.2620 982.4925 986.8548 992.1072 992.8728 995.0124 995.0771 1003.2752 1026.6420 1038.2702 1044.5440 1048.4652 1059.7731 1073.7343 1092.3357 1108.0633 1112.8977 1133.0548 1136.4464 1172.3813 1173.8426 1194.5797 1216.4690 1221.7518 1229.5858 1249.2693 1278.5336 1289.2075 1292.4515 1317.9237 1340.1710 1367.6241 1385.3937 1391.0909 1395.5174 1405.8458 1421.8134 1437.8329 1441.7787 1460.6122 1461.7481 1468.7506 1480.3832 1482.6722 1486.8616 1496.4249 1569.1390 1593.7957 1608.1831 1614.3415 2939.2516 2951.4012 2992.0347 2992.9108 3013.8392 3063.0084 3077.3702 3083.1929 3101.1913 3103.2104 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