Gaussian 09 GINC-KIMIK2073 CBGUSER 000260055 EM64L-G09RevD.01 20-Feb-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 301.7092999999998 0 1 AuxInfo=1/0/N:20,11,18,19,9,10,15,16,7,8,21,17,14,6,12,13,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3,15.3,16.3,18.2,19.2/rA:41ClSNN2N2CCCCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s7;s8;s9s10;s3s4;s2s3s5;s12;s14;s14;s2;s15;s16;s18s19;s1s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s17;s18;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-832.inp" -scrdir="/scratch/" chk=000260055.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 000260055 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 35 32 14 14 14 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 34.9688527 31.9720718 14.0030740 14.0030740 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 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 3 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 21 13 17 6 12 13 5 12 13 7 8 22 9 23 24 10 25 26 11 27 28 11 29 30 31 32 14 15 16 18 33 19 34 21 35 36 20 37 20 38 39 40 41 1.8 1.7328 1.8214 1.4895 1.4238 1.4017 1.3403 1.3653 1.3674 1.5408 1.5407 1.1274 1.5346 1.1065 1.1082 1.5345 1.1087 1.106 1.535 1.1072 1.1071 1.5351 1.1072 1.1071 1.1078 1.1062 1.4635 1.4043 1.4039 1.3968 1.0892 1.3974 1.0911 1.5106 1.1121 1.1146 1.3993 1.0892 1.3986 1.0895 1.0892 1.1099 1.1101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 12 5 4 3 3 3 7 7 8 6 6 6 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 11 11 29 9 9 9 10 10 31 3 3 4 2 2 3 12 12 15 14 14 18 14 14 19 2 2 2 21 21 35 15 15 20 16 16 20 18 18 19 1 1 1 17 17 40 2 3 3 3 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 17 12 13 13 12 13 7 8 22 8 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 4 14 14 3 5 5 15 16 16 18 33 33 19 34 34 21 35 36 35 36 36 20 37 37 20 38 38 19 39 39 17 40 41 40 41 41 102.5592 126.0808 129.649 104.2537 109.1366 108.8831 110.8097 110.5861 106.5755 111.6759 108.2937 108.7167 109.5403 110.3563 111.0856 110.4342 109.6095 105.763 109.5986 110.9492 110.5059 109.621 110.4644 105.6438 111.3431 110.1048 109.5146 109.9744 109.8899 105.8672 111.3395 109.5115 110.1239 109.8694 109.949 105.9024 111.5122 109.6888 109.9151 109.6749 109.9076 105.9916 108.4893 125.1369 126.3738 125.6232 125.1347 109.2359 120.4298 119.2668 120.2895 119.6183 120.1468 120.2263 119.6164 119.8602 120.5187 112.5229 105.7405 109.3724 112.6106 110.0425 106.2713 120.1934 119.8457 119.9593 120.1928 119.7766 120.0298 120.0831 119.9477 119.9678 110.7433 107.4195 106.6055 113.359 111.3001 107.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 17 17 13 13 13 12 12 12 13 13 13 6 6 13 13 6 6 12 12 12 5 5 4 4 3 3 3 8 8 8 22 22 22 3 3 3 7 7 7 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 3 3 4 4 12 12 16 16 12 12 15 15 14 14 33 33 14 14 34 34 2 2 2 35 35 35 36 36 36 15 15 37 37 16 16 38 38 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 17 17 17 6 6 6 6 6 6 12 12 12 12 13 13 13 13 5 12 12 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 3 5 21 35 36 7 8 22 7 8 22 4 14 4 14 2 5 2 5 13 3 14 2 3 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 15 16 15 16 18 33 18 33 19 34 19 34 20 37 20 37 20 38 20 38 1 40 41 1 40 41 1 40 41 19 39 19 39 18 39 18 39 -176.9563 4.045 -75.6146 161.0659 47.007 -118.1592 117.4501 -0.5475 60.125 -64.2657 177.7366 178.3112 -1.6891 -0.3258 179.6739 2.4574 -178.4099 -178.9733 0.1594 -0.279 0.3811 -179.6185 179.2042 0.0663 178.2969 56.5055 -60.4701 -57.9349 -179.7263 63.2981 61.7405 -60.0509 -177.0265 -178.2027 60.5996 -56.2379 57.9031 -63.2946 179.8679 -61.5226 177.2796 60.4422 56.0849 -66.163 177.8211 177.8296 55.5817 -60.4342 -66.0353 171.7168 55.7009 -55.9859 -177.6919 66.2404 66.01 -55.696 -171.7637 -177.9755 60.3185 -55.7492 -55.5198 66.1757 -177.6659 66.8033 -171.5012 -55.3428 -177.0378 -55.3423 60.8161 55.452 -66.2516 177.6023 176.9498 55.2462 -60.8998 -66.8753 171.4211 55.275 -60.6008 120.7526 119.3989 -59.2478 -179.5088 -0.5731 -0.8761 178.0596 179.4919 0.2757 0.8433 -178.3729 0.2849 179.8168 -178.6499 0.8819 -0.2193 -179.8827 178.9917 -0.6717 -93.2616 27.5533 148.3363 26.1341 146.949 -92.268 144.4945 -94.6906 26.0923 0.3356 179.9025 -179.1957 0.3711 -0.3687 -179.9355 179.2938 -0.273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 15225 NPrTT= 75190 LenC2= 13132 LenP2D= 40647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.48D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00428 0.00464 0.00488 0.00581 0.00721 0.01034 0.01114 0.01371 0.01512 0.01792 0.01854 0.01876 0.02036 0.02061 0.02084 0.02103 0.02105 0.02112 0.02116 0.02118 0.02470 0.03685 0.03766 0.03942 0.04001 0.04256 0.04518 0.04758 0.04807 0.04833 0.05209 0.05387 0.05405 0.05504 0.05561 0.05635 0.05867 0.06040 0.06552 0.07857 0.07906 0.08053 0.08097 0.08124 0.08227 0.08653 0.11713 0.11972 0.12032 0.13415 0.14526 0.14929 0.15634 0.15965 0.15997 0.15999 0.16001 0.16007 0.16038 0.18071 0.18412 0.21266 0.21900 0.22012 0.22256 0.22556 0.23485 0.24394 0.24865 0.25017 0.25106 0.26092 0.26316 0.27268 0.27295 0.27775 0.28656 0.28754 0.29053 0.29673 0.30757 0.31842 0.31926 0.32361 0.32445 0.32622 0.32807 0.32835 0.32898 0.32905 0.32910 0.32932 0.32974 0.33012 0.33031 0.33129 0.33343 0.34008 0.34701 0.34880 0.34909 0.34964 0.35088 0.36577 0.38470 0.41302 0.41603 0.41964 0.43523 0.44959 0.45471 0.45735 0.45911 0.47841 0.48781 0.51397 RFO step: Lambda=-3.80877291D-07. 1 2 3 0.00154013 0.00000163 0.00000000 0.00000075 0.00000009 0.00000009 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 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 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 D114 D115 3.56971 3.42330 3.58555 2.82029 2.66978 2.63654 2.68397 2.56437 2.55760 2.92867 2.92645 2.08949 2.92624 2.09099 2.09135 2.92574 2.09223 2.09220 2.92440 2.09715 2.09062 2.92482 2.09058 2.09772 2.09591 2.09127 2.78453 2.68784 2.68621 2.66723 2.07104 2.66489 2.06831 2.87486 2.08192 2.08485 2.67206 2.07021 2.67408 2.07010 2.07024 2.07465 2.08226 1.70354 2.21449 2.23583 1.82590 1.87507 1.86706 1.95612 1.95356 1.83782 1.95450 1.86709 1.88741 1.91949 1.90974 1.92463 1.93118 1.90729 1.87101 1.92362 1.91572 1.91564 1.91245 1.93079 1.86474 1.94357 1.91106 1.91011 1.90764 1.92649 1.86319 1.94623 1.91115 1.91009 1.92641 1.90501 1.86302 1.94012 1.90700 1.92174 1.90717 1.92040 1.86583 1.91939 2.21048 2.15326 2.18322 2.16228 1.93729 2.13788 2.06766 2.07625 2.10169 2.09628 2.08406 2.10192 2.07118 2.11004 1.99349 1.82061 1.85497 1.96032 1.90419 1.92631 2.09876 2.08837 2.09594 2.09948 2.08876 2.09494 2.08795 2.09725 2.09792 1.94523 1.86365 1.83446 1.95883 1.92894 1.92785 3.07615 -0.03278 -1.32567 2.81092 0.77474 -2.01384 2.05656 0.00990 0.98137 -1.23141 3.00511 3.01452 -0.13780 -0.00817 3.12269 0.15220 -3.01843 -3.11026 0.00229 -0.00910 0.01076 -3.12052 3.11704 0.00407 3.08144 0.95673 -1.09714 -0.98947 -3.11418 1.11513 1.07551 -1.04921 -3.10308 -3.08595 1.08928 -0.95520 0.98357 -1.12438 3.11432 -1.06929 3.10594 1.06146 0.97737 -1.13433 3.11216 3.08926 0.97756 -1.05913 -1.13765 3.03383 0.99714 -0.96490 -3.10206 1.14458 1.14501 -0.99216 -3.02869 -3.08667 1.05935 -0.97719 -0.97537 1.13083 -3.10812 1.13834 -3.03864 -0.99442 -3.10068 -0.99447 1.04975 0.96854 -1.13756 3.10207 3.09692 0.99081 -1.05274 -1.14391 3.03317 0.98962 -0.74337 2.45553 2.38614 -0.69814 -3.10863 -0.01892 -0.02461 3.06510 3.10651 -0.02518 0.02016 -3.11153 0.00925 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0.00003 0.00076 0.00089 0.00086 0.00095 0.00108 0.00105 0.00083 0.00096 0.00093 -0.00001 -0.00001 -0.00001 -0.00002 0.00006 0.00007 0.00000 0.00001 0.00005 0.00030 0.00035 -0.00003 0.00000 -0.00010 -0.00014 0.00017 0.00006 -0.00002 -0.00002 -0.00004 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00004 0.00002 0.00004 -0.00002 -0.00001 0.00001 -0.00006 -0.00003 0.00007 0.00002 -0.00006 -0.00002 -0.00002 -0.00020 0.00008 -0.00022 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00013 0.00016 0.00002 -0.00009 -0.00012 0.00006 0.00016 -0.00009 -0.00007 0.00006 -0.00015 0.00008 -0.00001 0.00003 0.00013 0.00007 -0.00015 -0.00006 0.00002 -0.00007 0.00001 0.00003 -0.00001 0.00001 -0.00006 -0.00005 0.00005 0.00004 0.00005 -0.00003 -0.00002 0.00003 -0.00002 0.00004 0.00001 -0.00005 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00009 0.00013 -0.00022 0.00015 -0.00020 0.00006 0.00018 -0.00018 0.00001 -0.00004 0.00010 -0.00006 0.00001 -0.00001 -0.00001 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0.00000 -0.00086 -0.00100 -0.00102 -0.00110 -0.00125 -0.00127 -0.00096 -0.00110 -0.00112 -0.00001 0.00000 0.00001 0.00002 -0.00008 -0.00009 0.00003 0.00002 -0.00003 0.00023 0.00026 0.00003 -0.00001 -0.00002 -0.00014 0.00010 0.00006 0.00000 0.00002 -0.00005 -0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00007 -0.00003 0.00006 0.00001 -0.00003 -0.00002 -0.00001 -0.00020 0.00007 -0.00016 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00040 -0.00002 0.00011 -0.00002 -0.00012 0.00014 0.00026 0.00005 -0.00020 0.00012 -0.00023 -0.00004 -0.00002 0.00004 0.00010 0.00005 -0.00013 -0.00004 0.00004 -0.00006 0.00003 0.00002 -0.00002 0.00000 -0.00005 -0.00003 0.00003 0.00004 0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00008 0.00008 -0.00016 0.00019 -0.00011 -0.00006 0.00012 -0.00013 0.00001 -0.00003 0.00008 -0.00005 0.00000 -0.00001 0.00001 -0.00014 0.00009 0.00008 -0.00010 0.00003 0.00006 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00016 0.00008 0.00010 0.00001 0.00007 -0.00008 -0.00200 -0.00248 0.00124 0.00139 0.00124 -0.00013 -0.00053 -0.00039 0.00059 0.00018 0.00032 0.00106 0.00101 0.00047 0.00042 -0.00047 -0.00005 0.00012 0.00054 0.00155 -0.00124 -0.00119 -0.00087 -0.00129 -0.00025 -0.00033 -0.00036 0.00012 0.00004 0.00001 -0.00001 -0.00008 -0.00012 0.00028 0.00027 0.00029 -0.00021 -0.00021 -0.00019 0.00004 0.00003 0.00005 0.00002 0.00003 0.00005 0.00009 0.00010 0.00012 -0.00001 -0.00001 0.00002 0.00017 0.00014 0.00017 0.00013 0.00009 0.00013 0.00013 0.00009 0.00013 -0.00015 -0.00012 -0.00014 -0.00020 -0.00016 -0.00018 -0.00018 -0.00015 -0.00017 0.00005 0.00002 0.00004 0.00009 0.00006 0.00008 0.00007 0.00004 0.00006 0.00102 0.00093 0.00096 0.00087 -0.00006 -0.00008 0.00003 0.00000 0.00003 0.00001 -0.00006 -0.00008 0.00001 0.00000 0.00003 0.00002 0.00006 0.00001 0.00008 0.00003 -0.00010 -0.00011 -0.00017 -0.00016 -0.00017 -0.00022 -0.00013 -0.00014 -0.00019 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00002 3.56968 3.42353 3.58581 2.82032 2.66977 2.63652 2.68383 2.56447 2.55765 2.92867 2.92647 2.08944 2.92621 2.09100 2.09133 2.92571 2.09221 2.09221 2.92441 2.09715 2.09064 2.92483 2.09061 2.09772 2.09590 2.09128 2.78446 2.68780 2.68627 2.66724 2.07101 2.66486 2.06830 2.87466 2.08198 2.08469 2.67207 2.07022 2.67408 2.07011 2.07024 2.07465 2.08226 1.70395 2.21447 2.23594 1.82588 1.87495 1.86720 1.95638 1.95361 1.83762 1.95461 1.86685 1.88738 1.91947 1.90979 1.92473 1.93123 1.90716 1.87097 1.92366 1.91566 1.91567 1.91247 1.93077 1.86474 1.94352 1.91104 1.91014 1.90768 1.92653 1.86317 1.94621 1.91118 1.91008 1.92643 1.90503 1.86299 1.94014 1.90700 1.92173 1.90718 1.92039 1.86581 1.91947 2.21056 2.15310 2.18341 2.16217 1.93723 2.13800 2.06753 2.07627 2.10166 2.09636 2.08401 2.10193 2.07116 2.11005 1.99335 1.82071 1.85505 1.96022 1.90421 1.92637 2.09879 2.08834 2.09593 2.09947 2.08876 2.09495 2.08795 2.09726 2.09792 1.94507 1.86372 1.83456 1.95884 1.92901 1.92776 3.07415 -0.03526 -1.32443 2.81231 0.77599 -2.01396 2.05603 0.00951 0.98196 -1.23123 3.00543 3.01559 -0.13679 -0.00770 3.12311 0.15173 -3.01849 -3.11015 0.00282 -0.00755 0.00951 -3.12172 3.11617 0.00278 3.08119 0.95640 -1.09751 -0.98935 -3.11414 1.11514 1.07550 -1.04929 -3.10319 -3.08567 1.08956 -0.95491 0.98336 -1.12459 3.11412 -1.06926 3.10598 1.06150 0.97739 -1.13430 3.11221 3.08936 0.97766 -1.05901 -1.13766 3.03382 0.99715 -0.96473 -3.10193 1.14475 1.14514 -0.99207 -3.02857 -3.08654 1.05944 -0.97706 -0.97552 1.13072 -3.10826 1.13814 -3.03881 -0.99460 -3.10086 -0.99462 1.04959 0.96859 -1.13754 3.10211 3.09701 0.99087 -1.05266 -1.14384 3.03321 0.98968 -0.74235 2.45646 2.38710 -0.69728 -3.10869 -0.01900 -0.02459 3.06510 3.10654 -0.02516 0.02010 -3.11160 0.00926 3.13410 -3.08079 0.04405 -0.00027 3.14110 3.13121 -0.01061 -1.16151 0.92794 3.08844 0.90725 2.99670 -1.12599 3.04893 -1.14481 1.01569 0.01084 3.14037 -3.11393 0.01561 -0.01533 3.13832 3.12649 -0.00305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000028 0.005688 0.001540 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.347242e-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 1 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 21 13 17 6 12 13 5 12 13 7 8 22 9 23 24 10 25 26 11 27 28 11 29 30 31 32 14 15 16 18 33 19 34 21 35 36 20 37 20 38 39 40 41 1.889 1.8115 1.8974 1.4924 1.4128 1.3952 1.4203 1.357 1.3534 1.5498 1.5486 1.1057 1.5485 1.1065 1.1067 1.5482 1.1072 1.1071 1.5475 1.1098 1.1063 1.5477 1.1063 1.1101 1.1091 1.1067 1.4735 1.4223 1.4215 1.4114 1.0959 1.4102 1.0945 1.5213 1.1017 1.1033 1.414 1.0955 1.4151 1.0954 1.0955 1.0979 1.1019 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 6 6 12 5 4 3 3 3 7 7 8 6 6 6 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 11 11 29 9 9 9 10 10 31 3 3 4 2 2 3 12 12 15 14 14 18 14 14 19 2 2 2 21 21 35 15 15 20 16 16 20 18 18 19 1 1 1 17 17 40 2 3 3 3 4 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 17 12 13 13 12 13 7 8 22 8 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 10 31 32 31 32 32 4 14 14 3 5 5 15 16 16 18 33 33 19 34 34 21 35 36 35 36 36 20 37 37 20 38 38 19 39 39 17 40 41 40 41 41 97.6059 126.8811 128.1034 104.6165 107.4338 106.9746 112.0774 111.9307 105.2994 111.9843 106.9763 108.1407 109.9787 109.4203 110.2731 110.6486 109.2798 107.2012 110.2155 109.7629 109.7581 109.5754 110.6262 106.8416 111.3582 109.4958 109.4414 109.2997 110.38 106.7526 111.5106 109.5008 109.4404 110.3749 109.1491 106.7435 111.1604 109.2629 110.1075 109.2727 110.0311 106.9039 109.9729 126.6514 123.3726 125.0896 123.8895 110.9987 122.4915 118.4681 118.9606 120.4182 120.1081 119.4077 120.4313 118.6696 120.8966 114.2187 104.3134 106.2821 112.3183 109.1018 110.3696 120.2501 119.6547 120.0882 120.2914 119.6771 120.0315 119.6308 120.1634 120.2021 111.4533 106.7792 105.107 112.2329 110.5201 110.4575 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 17 17 13 13 13 12 12 12 13 13 13 6 6 13 13 6 6 12 12 12 5 5 4 4 3 3 3 8 8 8 22 22 22 3 3 3 7 7 7 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 3 3 4 4 12 12 16 16 12 12 15 15 14 14 33 33 14 14 34 34 2 2 2 35 35 35 36 36 36 15 15 37 37 16 16 38 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 17 17 17 6 6 6 6 6 6 12 12 12 12 13 13 13 13 5 12 12 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 3 5 21 35 36 7 8 22 7 8 22 4 14 4 14 2 5 2 5 13 3 14 2 3 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 15 16 15 16 18 33 18 33 19 34 19 34 20 37 20 37 20 38 20 38 1 40 41 1 40 41 1 40 41 19 39 19 39 18 39 18 176.2503 -1.8783 -75.9553 161.0537 44.3896 -115.3843 117.8325 0.5672 56.2283 -70.5548 172.1798 172.7195 -7.8955 -0.468 178.9169 8.7204 -172.9436 -178.205 0.1311 -0.5212 0.6163 -178.7928 178.593 0.2332 176.5535 54.8163 -62.8617 -56.6923 -178.4294 63.8925 61.622 -60.1152 -177.7932 -176.812 62.4114 -54.7292 56.3545 -64.4221 178.4373 -61.2659 177.9575 60.817 55.9994 -64.9924 178.3137 177.0018 56.0101 -60.6838 -65.1826 173.8257 57.1318 -55.2846 -177.7352 65.5797 65.6043 -56.8464 -173.5314 -176.8531 60.6963 -55.9888 -55.8845 64.792 -178.0823 65.2219 -174.1015 -56.9759 -177.6557 -56.9791 60.1465 55.4932 -65.1776 177.7353 177.4403 56.7695 -60.3176 -65.5412 173.788 56.7009 -42.5919 140.6915 136.7159 -40.0007 -178.1112 -1.0839 -1.4102 175.6171 177.9899 -1.4425 1.1551 -178.2773 0.5302 179.5709 -176.5178 2.5228 -0.0189 179.971 179.4007 -0.6094 -66.5436 53.1736 176.9641 51.9907 171.7078 -64.5016 174.6982 -65.5847 58.2059 0.6215 179.9307 -178.415 0.8942 -0.8772 179.8139 179.133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 301.7092999999998 AuxInfo=1/0/N:20,11,18,19,9,10,15,16,7,8,21,17,14,6,12,13,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3,15.3,16.3,18.2,19.2/rA:41ClSNN2N2CCCCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s7;s8;s9s10;s3s4;s2s3s5;s12;s14;s14;s2;s15;s16;s18s19;s1s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s17;s18;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.752994 0.000000 6.032172 2.792286 0.000000 6.184461 3.878267 2.263634 0.000000 4.954530 2.756733 2.257768 1.340256 0.000000 6.796287 3.372042 1.489526 3.703563 3.714470 0.000000 7.167792 3.474517 2.494685 4.579327 4.385156 1.540797 0.000000 6.394725 3.499190 2.491218 4.593622 4.413628 1.540668 2.549766 0.000000 8.258114 4.719124 3.837843 5.996623 5.871455 2.512138 1.534617 2.970482 0.000000 7.599316 4.736813 3.836124 6.008000 5.892836 2.512873 2.971248 1.534541 2.537922 0.000000 7.963865 4.835130 4.332168 6.594667 6.354479 2.939553 2.534982 2.534901 1.535044 1.535086 0.000000 6.766670 3.924409 1.423751 1.365309 2.204562 2.596852 3.637386 3.628997 4.917739 4.912311 5.536235 0.000000 4.797583 1.732804 1.401718 2.202789 1.367392 2.616868 3.206768 3.233072 4.652862 4.671036 5.042037 2.230387 0.000000 8.160530 5.291799 2.562638 2.525008 3.621912 3.143443 4.222018 4.189129 5.213944 5.188567 5.897897 1.463453 3.653465 0.000000 8.632966 5.927635 3.225272 3.589995 4.578384 3.381373 4.681458 4.014768 5.371682 4.805928 5.780222 2.489072 4.429861 1.404288 0.000000 9.194230 6.244615 3.623488 3.176462 4.370884 4.180572 4.932207 5.417995 5.888690 6.300414 6.815166 2.474124 4.593309 1.403859 2.435466 0.000000 2.729065 1.821399 4.144788 4.329184 2.991123 5.055423 5.148892 5.239637 6.461271 6.532983 6.635261 4.898633 2.773571 6.358950 7.151088 7.172531 0.000000 10.019368 7.291023 4.551107 4.804804 5.894934 4.523001 5.685659 5.136746 6.147991 5.648135 6.595140 3.764723 5.794254 2.421139 1.396800 2.802740 8.530697 0.000000 10.505083 7.550440 4.840772 4.506046 5.736492 5.145852 5.893687 6.290302 6.603238 6.959197 7.515399 3.755389 5.920159 2.421275 2.802786 1.397415 8.549183 2.424000 0.000000 10.876691 8.005357 5.217401 5.177582 6.382261 5.287864 6.221939 6.171254 6.718263 6.673001 7.415303 4.257931 6.425260 2.794571 2.423813 2.423739 9.151516 1.399257 1.398566 0.000000 1.799986 2.776170 4.701650 4.514040 3.259435 5.728985 6.159656 5.682728 7.453751 7.066131 7.448334 5.249447 3.368340 6.677100 7.326387 7.596729 1.510565 8.710656 8.938647 9.433702 0.000000 7.812328 4.454848 2.109023 3.965541 4.327175 1.127441 2.176173 2.181641 2.751332 2.756951 3.306570 2.650593 3.461695 2.620604 2.635882 3.575718 6.071849 3.581065 4.317434 4.318684 6.679491 0.000000 7.704417 3.953655 2.728918 4.436909 4.384046 2.187336 1.106475 3.510010 2.182888 3.976549 3.497214 3.555616 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74381 1.22407 0.97362 1.01240 1.07933 0.92340 1.78968 1.80090 1.79802 0.22848 0.22779 0.22795 0.75636 0.89654 0.86053 0.69032 0.93139 0.87182 0.74101 1.22739 0.97729 1.00713 1.08240 0.80875 1.78898 1.79790 1.81083 0.21170 0.21053 0.20859 0.58928 0.69956 0.86315 0.22702 0.54406 0.90230 1.15928 0.83091 0.82758 0.75067 0.96500 0.98453 1.11044 0.02827 0.14767 0.42300 1.15998 0.83001 0.90655 0.80023 0.86747 1.10893 0.88110 0.00511 0.26869 0.27801 1.15992 0.83008 0.89560 0.80725 0.95400 1.01174 0.90994 0.06291 0.16814 0.30507 1.17438 0.81408 0.73090 0.60087 0.94131 0.73296 0.90872 0.15093 -0.02936 0.00461 1.17426 0.81418 0.72117 0.64168 0.92369 0.87391 0.87642 0.19558 0.07301 0.13930 1.17426 0.81419 0.72164 0.64124 0.91895 0.87861 0.87523 0.19357 0.08067 0.13453 1.17427 0.81424 0.72261 0.62164 0.90946 0.86152 0.89465 0.18999 0.08017 0.13033 1.17427 0.81424 0.72265 0.62166 0.91096 0.85894 0.89580 0.19209 0.07120 0.13494 1.17428 0.81428 0.72308 0.62001 0.90617 0.90365 0.85537 0.19252 0.15643 0.05337 1.17436 0.81390 0.77201 0.34041 0.90505 0.80134 0.86155 -0.07306 0.07828 0.27267 1.17430 0.81413 0.77690 0.44704 0.85428 0.86790 0.88131 0.01954 0.11864 0.25398 1.17428 0.81387 0.75451 0.41704 0.89922 0.83398 0.90301 -0.11183 0.14155 -0.16036 1.17436 0.81395 0.75367 0.53824 0.93450 0.79912 0.89477 0.07732 0.22804 0.16611 1.17438 0.81395 0.75529 0.55410 0.92692 0.79477 0.89849 0.07091 0.21025 0.20707 1.17429 0.81418 0.72369 0.75292 0.89801 0.85581 0.91576 0.20345 0.13155 0.15160 1.17438 0.81412 0.75555 0.50918 0.92390 0.79632 0.90290 0.00076 0.22275 0.13556 1.17439 0.81412 0.75669 0.50895 0.92945 0.79324 0.89854 0.03547 0.20244 0.10584 1.17439 0.81414 0.75685 0.51899 0.94540 0.78982 0.88297 0.14974 0.18554 0.01725 1.17438 0.81417 0.73529 0.73143 0.82858 0.92904 0.86948 0.14562 0.17869 0.14122 0.50599 0.26920 0.51343 0.26535 0.51065 0.26205 0.51086 0.25925 0.51437 0.27264 0.51417 0.28409 0.51435 0.27670 0.51419 0.27615 0.51423 0.28530 0.51337 0.28331 0.51525 0.27914 0.51889 0.23325 0.51494 0.22266 0.50010 0.21419 0.49882 0.20389 0.51885 0.24636 0.51831 0.24628 0.51855 0.24523 0.50304 0.19015 0.50652 0.21852 2.7386 4.6712 1.1833 5.5425 -136.9676 -145.7757 -136.3963 0.3616 -8.8543 -4.6351 2.7456 -6.0625 3.3169 0.3616 -8.8543 -4.6351 371.2994 64.1107 63.2986 61.5276 0.0767 80.4118 102.2251 7.0804 25.4919 0.1430 -8061.5226 -3393.0677 -930.6425 -456.8394 -676.9113 -281.4661 -69.1724 -380.2463 -95.8621 -1888.2675 -1522.0949 -704.5931 -174.0355 -112.2298 -143.5110 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 0 301.7092999999998 AuxInfo=1/0/N:20,11,18,19,9,10,15,16,7,8,21,17,14,6,12,13,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3,15.3,16.3,18.2,19.2/rA:41ClSNN2N2CCCCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s7;s8;s9s10;s3s4;s2s3s5;s12;s14;s14;s2;s15;s16;s18s19;s1s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s17;s18;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.550594 0.000000 5.625498 2.852029 0.000000 5.972493 3.988631 2.268732 0.000000 4.765492 2.801353 2.265316 1.420295 0.000000 6.328178 3.377575 1.492434 3.708935 3.710455 0.000000 6.835440 3.462465 2.523464 4.569593 4.348770 1.549783 0.000000 5.869225 3.553973 2.520308 4.664693 4.485660 1.548612 2.568449 0.000000 7.916617 4.723110 3.875217 5.999055 5.860131 2.537633 1.548498 2.992144 0.000000 7.098625 4.785821 3.875430 6.074247 5.962232 2.540123 2.993012 1.548233 2.553348 0.000000 7.568260 4.858717 4.381148 6.642711 6.390135 2.971367 2.556982 2.559269 1.547524 1.547749 0.000000 6.385504 3.989758 1.412786 1.357007 2.239104 2.598880 3.643343 3.657248 4.930596 4.945071 5.569033 0.000000 4.531863 1.811532 1.395199 2.229660 1.353422 2.596877 3.183448 3.288495 4.655303 4.726825 5.082544 2.222018 0.000000 7.721422 5.372714 2.579259 2.492497 3.661781 3.192300 4.288057 4.220563 5.278977 5.231459 5.962527 1.473509 3.661250 0.000000 8.163227 5.981454 3.195913 3.688814 4.707657 3.296898 4.575813 3.934726 5.227361 4.688410 5.654777 2.538886 4.452518 1.422341 0.000000 8.786813 6.407271 3.742286 3.011971 4.348644 4.413254 5.253544 5.583876 6.236868 6.523030 7.118278 2.487703 4.640873 1.421480 2.449824 0.000000 2.825748 1.897391 4.163148 4.336524 2.917697 5.076556 5.205817 5.318034 6.551990 6.636698 6.751862 4.890462 2.791347 6.362337 7.183330 7.193561 0.000000 9.533687 7.380793 4.573663 4.873036 6.016821 4.537490 5.685968 5.126467 6.116606 5.613134 6.567052 3.824411 5.840259 2.459283 1.411435 2.825541 8.577457 0.000000 10.069649 7.728676 4.969729 4.381696 5.738935 5.402677 6.245126 6.477127 6.999998 7.214934 7.862297 3.789389 5.983862 2.457623 2.824715 1.410198 8.584605 2.445466 0.000000 10.411566 8.156454 5.311016 5.158564 6.455145 5.456581 6.432489 6.288703 6.945720 6.823034 7.618664 4.316379 6.493535 2.843941 2.449973 2.450332 9.204584 1.413996 1.415062 0.000000 1.889007 2.877967 4.691653 4.532824 3.242914 5.725944 6.198807 5.735882 7.525633 7.147549 7.546874 5.219832 3.400639 6.632981 7.356140 7.502567 1.521310 8.728955 8.850219 9.403420 0.000000 7.303294 4.442254 2.078656 3.939404 4.308131 1.105710 2.150602 2.164961 2.746179 2.764351 3.313665 2.632873 3.414623 2.669653 2.519885 3.833750 6.061956 3.600397 4.616032 4.522659 6.646014 0.000000 7.421544 3.931470 2.735351 4.374698 4.299956 2.183239 1.106504 3.519115 2.197867 3.992243 3.520123 3.533490 3.375209 4.091803 4.621483 4.794143 5.450731 5.642902 5.787082 6.157846 6.531421 2.475400 0.000000 6.117154 2.697726 2.810983 4.764881 4.207089 2.194353 1.106697 2.853567 2.180436 3.407576 2.835957 4.087925 2.970427 5.008400 5.407248 5.990243 4.440200 6.614518 7.099508 7.373046 5.551985 3.078983 1.781406 0.000000 4.947024 2.809130 2.796154 4.847427 4.341427 2.187120 2.850204 1.107162 3.413020 2.184371 2.846840 4.089298 3.074580 4.938611 4.843009 6.286205 4.566504 6.111232 7.306081 7.235634 4.991968 3.085187 3.851809 2.689579 0.000000 5.856616 4.068924 2.736457 4.547404 4.536500 2.187045 3.522763 1.107144 3.991931 2.197830 3.522150 3.564478 3.545900 3.978320 3.488829 5.395885 5.632794 4.654013 6.210218 5.907292 5.772924 2.502403 4.349692 3.859547 1.778164 0.000000 8.744743 5.560532 4.170873 6.169186 6.280022 2.814635 2.185513 3.404209 1.109766 2.833556 2.182119 4.978449 5.184524 5.010083 4.812118 5.862219 7.362965 5.489875 6.431681 6.262832 8.272695 2.563469 2.507421 3.094604 4.091657 4.223042 0.000000 8.434077 5.158347 4.693265 6.718765 6.480665 3.497357 2.182237 3.996180 1.106309 3.515349 2.193438 5.750796 5.298296 6.157201 6.222808 6.996755 6.906069 7.077243 7.768158 7.802778 8.027230 3.756973 2.534663 2.490953 4.240779 5.039960 1.778559 0.000000 7.078484 5.252767 4.691639 6.831245 6.635242 3.499061 3.994361 2.182758 3.515176 1.106290 2.193557 5.770527 5.402686 6.086985 5.440437 7.428633 7.039345 6.325568 8.097257 7.616457 7.410097 3.779359 5.038104 4.230529 2.494597 2.535389 3.844185 4.360227 0.000000 7.982709 5.620223 4.177028 6.251768 6.385319 2.822427 3.411631 2.184787 2.834190 1.110068 2.180585 4.999788 5.257028 4.964176 4.199450 6.184463 7.446035 4.902252 6.680332 6.125717 7.920053 2.589610 4.230687 4.092623 3.097076 2.506292 2.662756 3.843117 1.778680 0.000000 6.951394 4.396825 4.607208 6.845833 6.362308 3.389322 2.833241 2.839480 2.181150 2.181475 1.109106 5.928798 5.012854 6.552189 6.380134 7.738657 6.237550 7.414431 8.610853 8.467851 7.074057 4.010494 3.847524 2.662329 2.678741 3.853620 3.094238 2.504452 2.503393 3.093173 0.000000 8.551676 5.938971 5.425194 7.674670 7.480425 3.972675 3.516409 3.517263 2.190208 2.189426 1.106651 6.546588 6.182085 6.794794 6.353233 7.905285 7.825597 7.104224 8.520521 8.159044 8.620523 4.128547 4.362104 3.842492 3.853363 4.361878 2.501301 2.536447 2.536507 2.496380 1.780046 0.000000 7.574002 5.568897 3.007707 3.963711 4.723055 2.886830 4.323292 3.119222 4.878177 3.866799 5.022803 2.779389 4.249234 2.188164 1.095948 3.445992 6.888619 2.170791 3.919311 3.437622 6.996880 2.260062 4.630981 5.079876 4.045629 2.512860 4.578843 5.945572 4.499574 3.433128 5.707904 5.724514 0.000000 8.709769 6.322301 3.939838 2.750690 4.044207 4.824050 5.479924 6.103669 6.615843 7.144101 7.605275 2.670203 4.563157 2.170570 3.435811 1.094503 6.881830 3.919864 2.184424 3.447384 7.251666 4.430524 4.883557 6.088114 6.670670 6.013044 6.350926 7.268849 8.076961 6.928007 8.124358 8.451273 4.343585 0.000000 2.973695 2.418145 5.035991 5.385571 3.968631 5.767150 5.670733 5.927358 6.902548 7.108116 7.046839 5.878914 3.714226 7.346393 8.141810 8.179705 1.101703 9.541348 9.572532 10.189085 2.191138 6.805621 5.945150 4.758485 5.066713 6.355598 7.809154 7.115147 7.449153 8.002883 6.388157 8.071634 7.807856 7.849525 0.000000 3.801243 2.447663 4.129553 3.881517 2.509212 5.208309 5.278725 5.742629 6.729180 7.093686 7.161518 4.623195 2.759206 6.079991 7.078802 6.720595 1.103256 8.429071 8.129731 8.896206 2.151758 6.097283 5.298044 4.613555 5.149967 6.062531 7.456029 7.047556 7.630392 7.805163 6.754358 8.247179 6.952944 6.263918 1.810267 0.000000 10.017230 7.997063 5.280938 5.803190 6.866097 5.034744 6.208253 5.355934 6.423065 5.618886 6.678112 4.708462 6.576385 3.448814 2.173099 3.920925 9.287728 1.095509 3.439921 2.180069 9.385200 4.078137 6.298518 7.153366 6.387248 4.799944 5.738671 7.414855 6.201566 4.783000 7.579913 7.087559 2.491951 5.015144 10.228905 9.236944 0.000000 10.912957 8.561316 5.882369 5.061890 6.431526 6.372231 7.095025 7.518379 7.859031 8.249346 8.817140 4.658824 6.802571 3.447269 3.920131 2.172179 9.300952 3.439402 1.095448 2.180369 9.588234 5.606136 6.521589 7.933219 8.323573 7.286682 7.266086 8.549983 9.156625 7.709443 9.563629 9.459056 5.014500 2.514636 10.281494 8.748402 4.347326 0.000000 11.468259 9.238319 6.389189 6.228079 7.541520 6.451635 7.384387 7.226973 7.770577 7.631953 8.426244 5.411812 7.586792 3.939462 3.442640 3.442934 10.299784 2.180887 2.182263 1.095524 10.481679 5.467465 7.097226 8.362816 8.211976 6.823272 6.996583 8.603261 8.389805 6.840208 9.331763 8.872275 4.340787 4.354582 11.284231 9.985272 2.513720 2.514415 0.000000 2.443567 3.048030 4.150482 3.766263 2.660771 5.306978 6.021016 5.343995 7.376531 6.835950 7.417531 4.483635 3.000935 5.825205 6.517799 6.698559 2.187139 7.857104 8.004773 8.523450 1.097857 6.118080 6.337397 5.552318 4.758602 5.211945 8.008133 8.000728 7.130469 7.496461 7.091696 8.500680 6.185777 6.508406 3.109284 2.554090 8.510713 8.755943 9.586092 0.000000 2.422282 3.852240 5.625450 5.139222 3.895567 6.740940 7.166374 6.823842 8.531185 8.243421 8.611182 6.007442 4.303382 7.407162 8.219792 8.149529 2.168813 9.564268 9.501534 10.147496 1.101885 7.634730 7.409874 6.501086 6.091216 6.842365 9.276655 8.985768 8.511153 9.006060 8.118846 9.686772 7.933237 7.790386 2.570624 2.482877 10.263370 10.163105 11.217533 1.806948 0.000000 0.3393204 0.1585460 0.1236523 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= 249 249 249 249 249 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 75190 LenC2= 13128 LenP2D= 40511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.88D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 250 251 251 251 251 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1642.46708832322 -1642.50979422693 -0.042705903704 -1642.72021334344 -0.210419116514 -1641.69272644195 1.027486901489 -1642.68896226048 -0.996235818533 -1642.81781678135 -0.128854520868 -1642.81822211123 -0.000405329879 -1642.81831055753 -0.000088446295 -1642.81832343918 -0.000012881658 -1642.81840267206 -0.000079232871 -1642.81840625436 -0.000003582301 -1642.81840434083 0.000001913526 -1642.81840685948 -0.000002518649 -1642.81840691229 -0.000000052815 -1642.81840691361 -0.000000001312 -1642.81840691383 -0.000000000223 -1642.81840691383 0.000000000000 -1642.81840691 17 1.637260981558e+03 -7.704721566881e+03 2.503555757708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07743099e+00 1.83778442e+00 4.65551157e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 16 7 7 7 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 -0.026118611 0.010733173 -0.020039208 -0.017515401 0.042375795 0.000838254 0.003698542 -0.012605776 -0.002011083 0.052386023 -0.004781240 -0.000384525 -0.049992048 0.010570856 0.002084633 0.002934307 -0.006373377 0.000858786 -0.000086813 -0.001191841 0.006068415 -0.000237369 -0.001338140 -0.005394833 -0.000561374 0.005603832 0.007397771 -0.001523081 0.005010945 -0.007794612 -0.001017693 0.008064576 -0.000144440 -0.016552310 -0.000118410 0.001001803 0.031273216 -0.015390207 -0.000340993 -0.013207029 -0.001720540 0.001507449 -0.000994216 0.004382210 -0.003877781 -0.000873166 -0.005240059 0.006204409 -0.006177596 -0.018454443 0.021639759 0.004190761 0.005325467 -0.009021278 0.005644329 -0.004605647 0.008106753 0.011018262 0.001627368 -0.000853322 0.020443601 -0.026019028 0.000866312 -0.012473346 -0.002430702 0.000348462 0.001844540 -0.001014142 -0.000948004 0.000682564 0.000089445 -0.002737820 0.000907788 0.000214943 0.002677619 0.001932829 -0.001127937 0.000296095 0.001643562 -0.000611510 -0.001335608 -0.000127834 -0.000191072 0.000220217 -0.000060615 -0.000184616 -0.000177336 0.001870486 -0.000565173 0.001250414 -0.000816974 -0.001470255 0.000081192 0.000519740 0.000691315 -0.000096464 -0.002863099 0.000913544 -0.003471653 -0.001981459 -0.000591048 0.001408092 0.005188217 -0.001179447 -0.004481948 0.001890268 0.004734910 -0.006115287 0.001860329 0.001774652 -0.003582703 0.002516235 -0.001289089 0.002966641 0.004415500 0.000540060 -0.000292237 -0.004171384 0.000404248 0.006583659 0.000490321 0.005436359 0.000694401 0.052386023 0.010590266 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1642.83781539494 -1642.83783287875 -0.000017483812 -1642.83783286196 0.000000016785 -1642.83783303408 -0.000000172120 -1642.83783306876 -0.000000034673 -1642.83783307223 -0.000000003474 -1642.83783307241 -0.000000000182 -1642.83783307242 -0.000000000011 -1642.83783307243 -0.000000000004 -1642.83783307 9 1.636500750976e+03 -7.689632615195e+03 2.496546603306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.681981 -88.112710 -14.074194 -14.015170 -14.014416 -9.987129 -9.970532 -9.960795 -9.957757 -9.947897 -9.935451 -9.921602 -9.918751 -9.917851 -9.916280 -9.915116 -9.907953 -9.906819 -9.904741 -9.904132 -9.900538 -9.160682 -7.713777 -6.986437 -6.972887 -6.972580 -5.737318 -5.731940 -5.722687 -0.980385 -0.854246 -0.796976 -0.782110 -0.763158 -0.760551 -0.719344 -0.688201 -0.687547 -0.684019 -0.683531 -0.650606 -0.590690 -0.587017 -0.567132 -0.563263 -0.555958 -0.536405 -0.515510 -0.503259 -0.485142 -0.462104 -0.436165 -0.428930 -0.426204 -0.424743 -0.416731 -0.407354 -0.401976 -0.398057 -0.396095 -0.389311 -0.383418 -0.370774 -0.357983 -0.352331 -0.346648 -0.342085 -0.335470 -0.326381 -0.317945 -0.315775 -0.312659 -0.308245 -0.289291 -0.284759 -0.283764 -0.274609 -0.258424 -0.252858 -0.249016 -0.246218 -0.237514 -0.234178 -0.209045 -0.195635 -0.067435 -0.048925 -0.031349 -0.017951 -0.007258 -0.000190 0.010466 0.063531 0.072985 0.085051 0.088058 0.095013 0.102360 0.104187 0.106197 0.110774 0.116339 0.117920 0.125082 0.129202 0.132718 0.138233 0.150159 0.155953 0.159159 0.161644 0.165482 0.171803 0.173754 0.179997 0.181391 0.190427 0.192970 0.196437 0.199695 0.204842 0.210331 0.212846 0.218294 0.223493 0.227147 0.247716 0.249618 0.257881 0.266818 0.270414 0.272577 0.279577 0.285200 0.289263 0.291179 0.296562 0.298240 0.299202 0.311578 0.323989 0.331371 0.336024 0.340224 0.345183 0.349727 0.355882 0.361633 0.368192 0.374977 0.381377 0.388326 0.392631 0.399957 0.401864 0.407865 0.413350 0.423132 0.431646 0.437059 0.441143 0.445696 0.454806 0.462672 0.469684 0.479345 0.481908 0.491489 0.501981 0.518470 0.520800 0.535485 0.549841 0.560153 0.576445 0.588544 0.603819 0.607423 0.616309 0.630059 0.634342 0.646534 0.648536 0.661290 0.674379 0.692992 0.707091 0.714928 0.719408 0.722139 0.746172 0.749409 0.770518 0.790879 0.816270 0.840335 0.861898 0.871813 0.888172 0.892654 0.921809 0.926908 0.945565 0.950270 0.957667 0.968179 0.978147 0.998840 1.006574 1.016340 1.038244 1.048374 1.085565 1.091190 1.103396 1.107085 1.110515 1.116734 1.138259 1.161430 1.166536 1.172338 1.177328 1.193803 1.204678 1.214772 1.239749 1.273392 1.292281 1.324631 1.357221 1.377754 1.418941 1.455772 1.491639 1.519631 1.547609 5.135660 5.152644 5.285724 5.908102 5.914167 5.927925 7.477989 8.646582 22.311479 22.441819 22.467188 22.480284 22.511817 22.545144 22.580975 22.591918 22.597495 22.603977 22.649462 22.659794 22.670421 22.675158 22.684860 22.768457 31.462919 31.533504 31.565295 191.742660 217.517028 137.017162 121.095997 22.044663 22.047157 22.047001 15.953935 15.953028 15.958883 15.958218 15.956954 15.954116 15.954382 15.955716 15.956160 15.955720 15.954564 15.957065 15.956952 15.958280 15.958243 15.958444 21.398241 18.392746 20.479679 20.497290 20.497748 17.452345 17.460374 17.473397 1.809720 2.009472 1.624095 1.869068 1.419217 2.142199 2.150001 1.690135 1.598564 1.409410 1.748463 2.193287 1.605539 1.681695 1.537022 1.380518 1.525541 1.581259 1.533553 1.410291 1.186219 1.315172 1.217734 1.145553 1.298128 1.231435 1.279994 1.225512 1.090353 1.223046 1.283995 1.354075 1.199425 1.295937 1.640119 1.268950 1.170045 1.381557 1.271363 1.362690 1.494153 1.122549 1.368866 1.512544 1.427606 1.212462 1.391172 1.412962 1.824950 1.869213 2.249595 2.164893 1.171304 1.501661 2.145697 1.815938 1.606095 1.385323 2.263839 2.032503 2.152487 2.150170 2.405196 1.269620 1.394340 1.513057 1.257753 1.348040 1.115589 1.124635 1.153727 1.182921 1.446708 1.207769 1.303116 1.671552 1.190115 1.631055 1.183382 1.368667 1.393483 1.338070 1.317908 1.404728 1.497011 1.358669 1.417919 1.524371 1.656618 1.615867 1.231617 1.024012 1.344408 1.247117 1.387900 1.303833 1.472107 1.182511 1.343114 1.289802 1.406547 1.413562 1.438207 1.688939 1.498393 1.446637 1.685746 1.509104 1.583831 1.579333 1.421531 1.780187 1.454304 1.840372 1.633396 1.880057 1.775738 1.641011 1.552060 1.767870 1.976565 1.532716 2.060652 1.814162 2.012910 2.053836 2.050556 1.983219 2.467218 2.317248 2.172123 2.503344 2.279038 2.212718 2.380973 2.345098 2.047057 2.365418 2.175357 2.418400 2.162422 2.187008 2.558696 2.213398 2.100415 2.251984 2.642824 1.902930 2.314675 3.334592 2.239917 2.501193 2.205776 1.967502 2.125390 2.105233 2.050092 2.025820 2.951102 2.386015 2.706934 2.713364 2.553245 2.772461 2.460189 2.492876 2.579626 2.841283 2.872261 2.801910 2.847431 2.905214 2.929739 3.019624 2.986418 3.021349 2.881512 3.100354 3.033029 2.961666 3.010995 2.852670 2.928645 2.855429 2.657897 2.901397 2.709894 2.665820 2.729520 2.795903 2.782070 2.728676 2.950878 2.690492 2.649450 2.693252 2.754946 2.911272 2.881499 2.931816 3.159280 3.132062 2.843100 3.131853 3.431752 2.944008 3.798855 3.971847 13.882546 13.842264 13.869283 16.520358 16.535523 16.550567 29.807753 34.748206 57.408255 57.410248 57.407646 57.413111 57.411950 57.406270 57.411926 57.411352 57.385653 57.397360 57.382222 57.367918 57.393308 57.390114 57.394681 57.380776 80.081354 80.080275 80.044459 495.323544 561.685983 1.636500750976D+03 PT6067S 2018-02-20T11:42:27.000+01:00 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 Cl S N N N 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 -0.036411 0.302142 -0.227346 -0.106076 -0.104648 -0.029410 -0.433200 -0.432896 -0.398884 -0.396776 -0.399138 0.053490 -0.208035 0.334729 -0.380077 -0.406125 -0.621264 -0.235400 -0.219128 -0.235085 -0.547898 0.224809 0.221219 0.227300 0.229892 0.212996 0.201734 0.208957 0.209659 0.200475 0.203325 0.205613 0.247854 0.262394 0.285707 0.297294 0.234798 0.235414 0.236227 0.306808 0.274960 0.00000 -9.98713 -9.97053 -9.96079 -9.95776 -9.94790 -9.93545 -9.92160 -9.91875 -9.91785 -9.91628 -9.91512 -9.90795 -9.90682 -9.90474 -9.90413 -9.90054 -9.16068 -7.71378 -6.98644 -6.97289 -6.97258 -5.73732 -5.73194 -5.72269 -0.98039 -0.85425 -0.79698 -0.78211 -0.76316 -0.76055 -0.71934 -0.68820 -0.68755 -0.68402 -0.68353 -0.65061 -0.59069 -0.58702 -0.56713 -0.56326 -0.55596 -0.53641 -0.51551 -0.50326 -0.48514 -0.46210 -0.43617 -0.42893 -0.42620 -0.42474 -0.41673 -0.40735 -0.40198 -0.39806 -0.39610 -0.38931 -0.38342 -0.37077 -0.35798 -0.35233 -0.34665 -0.34208 -0.33547 -0.32638 -0.31795 -0.31577 -0.31266 -0.30824 -0.28929 -0.28476 -0.28376 -0.27461 -0.25842 -0.25286 -0.24902 -0.24622 -0.23751 -0.23418 -0.20904 -0.19564 -0.06743 -0.04893 -0.03135 -0.01795 -0.00726 -0.00019 0.01047 0.06353 0.07298 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22405 0.97383 1.01268 1.08017 0.92885 1.79744 1.79803 1.79200 0.22829 0.22816 0.22866 0.84974 0.85821 0.78102 0.87861 0.88552 0.77914 0.74107 1.22731 0.97841 1.00667 1.08916 0.83804 1.78766 1.79573 1.81139 0.21229 0.21126 0.20878 0.56570 0.66540 0.86629 0.27401 0.54840 0.92774 1.15925 0.83091 0.82638 0.74900 0.96534 0.98443 1.11974 0.02150 0.14491 0.41951 1.16011 0.82988 0.91231 0.83123 0.83703 1.08882 0.88447 0.04191 0.26773 0.28574 1.16003 0.82999 0.89961 0.84149 0.91740 1.00878 0.90694 0.09598 0.16819 0.31459 1.17437 0.81407 0.73045 0.60143 0.95076 0.73060 0.90518 0.15780 -0.02993 0.01581 1.17428 0.81418 0.72144 0.64529 0.92222 0.86732 0.87562 0.19297 0.07060 0.13826 1.17428 0.81420 0.72156 0.64438 0.92099 0.87404 0.86929 0.20300 0.08157 0.12358 1.17430 0.81425 0.72245 0.62996 0.90760 0.85617 0.89088 0.18584 0.08503 0.12757 1.17430 0.81425 0.72255 0.62889 0.90731 0.85228 0.89498 0.18494 0.07077 0.13910 1.17430 0.81429 0.72284 0.62746 0.90443 0.90106 0.84957 0.19003 0.15316 0.05516 1.17436 0.81393 0.77426 0.32029 0.90398 0.81601 0.85031 -0.06312 0.05505 0.25203 1.17437 0.81411 0.77372 0.45943 0.84042 0.86687 0.85980 0.01997 0.09227 0.24451 1.17432 0.81390 0.75305 0.44612 0.88927 0.85519 0.86938 -0.09085 0.05894 -0.07388 1.17438 0.81398 0.75177 0.55290 0.92868 0.82761 0.85672 0.06667 0.21684 0.16824 1.17440 0.81399 0.75490 0.56681 0.92115 0.82642 0.85734 0.05499 0.19256 0.21455 1.17436 0.81418 0.72562 0.75437 0.90239 0.82249 0.91149 0.20591 0.13068 0.14589 1.17441 0.81414 0.75453 0.52589 0.91610 0.82761 0.86256 0.00477 0.19498 0.16941 1.17442 0.81414 0.75576 0.52639 0.92444 0.82665 0.85344 0.03802 0.17591 0.13537 1.17443 0.81416 0.75676 0.52994 0.94050 0.81656 0.84245 0.14629 0.13284 0.07878 1.17446 0.81415 0.73660 0.74296 0.92077 0.87390 0.79099 0.23522 0.13276 0.10043 0.51556 0.25645 0.51312 0.26853 0.51171 0.26476 0.51117 0.25879 0.51381 0.27734 0.51308 0.28999 0.51414 0.27704 0.51405 0.27598 0.51317 0.29307 0.51276 0.28664 0.51466 0.28082 0.51732 0.23967 0.51212 0.22218 0.50667 0.22069 0.50009 0.19805 0.51588 0.25387 0.51539 0.25284 0.51548 0.25167 0.50568 0.17850 0.50863 0.22238 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 Cl S N N N 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 -0.068238 0.244687 -0.220972 -0.139221 -0.143002 -0.050538 -0.422179 -0.426884 -0.394045 -0.389372 -0.392287 0.102891 -0.145472 0.304564 -0.357803 -0.377103 -0.587390 -0.244391 -0.224541 -0.232718 -0.522243 0.227986 0.218355 0.223533 0.230040 0.208857 0.196935 0.208817 0.209970 0.193762 0.200606 0.204516 0.243010 0.265703 0.272634 0.301859 0.230248 0.231767 0.232849 0.315818 0.268991 0.00000 9.09559873e-01 1.61609261e+00 4.55249522e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3119 4.1077 1.1571 4.8535 -132.1580 -140.8883 -140.9438 2.0570 -10.3363 -4.5194 5.8387 -2.8916 -2.9472 2.0570 -10.3363 -4.5194 313.2918 41.4744 68.4846 52.4106 -30.1358 79.5196 98.3614 10.3823 23.4575 -1.9024 -7346.2704 -3458.8840 -1032.8668 -232.8569 -688.6956 -151.4758 -24.6005 -395.9020 -62.5871 -1742.9872 -1528.2967 -740.3033 -171.2141 -100.0554 -111.8688 0 -1642.8378331 5.8E-9 3.633E-5 4.340962,-2.1498275,-2.1911344,1.5293273,-7.6847713,-3.3600561 C01 [X(C16H20Cl1N3S1)] 0.9095599 1.6160926 0.4552495 @ -0.000017987 0.000019642 0.000019997 0.000010083 -0.000041120 -0.000024514 0.000033798 -0.000026980 0.000023802 -0.000018281 -0.000106674 -0.000154922 0.000086294 0.000056509 0.000182442 -0.000042918 0.000005615 -0.000009383 0.000061303 0.000044856 -0.000029910 0.000032509 0.000029711 0.000003667 -0.000012382 -0.000008644 -0.000016021 -0.000010371 -0.000014025 0.000001757 0.000007102 -0.000036202 -0.000005189 -0.000007003 0.000042958 0.000056574 -0.000002362 0.000047337 -0.000103853 0.000005156 0.000040291 -0.000019719 -0.000052822 -0.000006014 0.000010555 0.000005210 -0.000031090 0.000014536 -0.000037089 -0.000075285 -0.000041965 0.000003861 -0.000009587 0.000008039 -0.000005866 0.000001642 0.000000475 -0.000002679 -0.000003021 -0.000002793 0.000014321 0.000073547 0.000114506 -0.000023783 -0.000020835 0.000006643 -0.000005660 -0.000001699 0.000012404 0.000019023 0.000021695 0.000013003 0.000003586 -0.000005725 0.000002479 -0.000002468 -0.000002998 -0.000012780 0.000007960 0.000000420 0.000002616 0.000009375 0.000013029 0.000003315 0.000003834 0.000005789 -0.000017084 0.000001629 -0.000005303 -0.000016430 -0.000002573 0.000006476 -0.000005471 0.000000828 0.000006875 -0.000008382 0.000002986 -0.000000085 0.000006666 0.000002708 0.000003381 0.000003802 -0.000040955 -0.000014149 0.000017599 -0.000041371 0.000037724 -0.000034957 0.000000125 -0.000003648 -0.000007619 0.000001662 -0.000004004 0.000004763 -0.000000365 -0.000006532 -0.000005636 0.000003577 -0.000023057 0.000022366 0.000010006 -0.000010820 -0.000015378 301.7092999999998 AuxInfo=1/0/N:20,11,18,19,9,10,15,16,7,8,21,17,14,6,12,13,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3,15.3,16.3,18.2,19.2/rA:41ClSNN2N2CCCCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s7;s8;s9s10;s3s4;s2s3s5;s12;s14;s14;s2;s15;s16;s18s19;s1s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s17;s18;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000260055 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H20ClN3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.7092999999998 0 1 AuxInfo=1/0/N:20,11,18,19,9,10,15,16,7,8,21,17,14,6,12,13,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3,15.3,16.3,18.2,19.2/rA:41ClSNN2N2CCCCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s7;s8;s9s10;s3s4;s2s3s5;s12;s14;s14;s2;s15;s16;s18s19;s1s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s17;s18;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1583.inp" -scrdir="/scratch/" chk=000260055-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 000260055 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 35 32 14 14 14 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 34.9688527 31.9720718 14.0030740 14.0030740 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 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 3 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000276 0.000074 0.082398 0.026588 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.310365e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1913.7474028852 266 608 266 85 85 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 41 41 41 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 0 301.7092999999998 AuxInfo=1/0/N:20,11,18,19,9,10,15,16,7,8,21,17,14,6,12,13,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3,15.3,16.3,18.2,19.2/rA:41ClSNN2N2CCCCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s7;s8;s9s10;s3s4;s2s3s5;s12;s14;s14;s2;s15;s16;s18s19;s1s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s17;s18;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.550594 0.000000 5.625498 2.852029 0.000000 5.972493 3.988632 2.268732 0.000000 4.765492 2.801354 2.265317 1.420295 0.000000 6.328178 3.377576 1.492435 3.708935 3.710455 0.000000 6.835440 3.462466 2.523465 4.569594 4.348771 1.549784 0.000000 5.869226 3.553974 2.520309 4.664694 4.485661 1.548612 2.568449 0.000000 7.916617 4.723110 3.875218 5.999055 5.860131 2.537634 1.548497 2.992144 0.000000 7.098624 4.785821 3.875430 6.074248 5.962233 2.540123 2.993011 1.548233 2.553348 0.000000 7.568260 4.858717 4.381149 6.642711 6.390136 2.971367 2.556981 2.559269 1.547524 1.547749 0.000000 6.385503 3.989758 1.412785 1.357008 2.239105 2.598879 3.643343 3.657248 4.930596 4.945071 5.569033 0.000000 4.531863 1.811532 1.395199 2.229661 1.353423 2.596877 3.183448 3.288495 4.655303 4.726825 5.082544 2.222018 0.000000 7.721422 5.372714 2.579259 2.492497 3.661781 3.192299 4.288058 4.220564 5.278977 5.231460 5.962528 1.473509 3.661250 0.000000 8.163226 5.981454 3.195912 3.688814 4.707657 3.296897 4.575813 3.934726 5.227361 4.688409 5.654777 2.538885 4.452518 1.422342 0.000000 8.786813 6.407271 3.742285 3.011972 4.348644 4.413253 5.253544 5.583876 6.236868 6.523030 7.118278 2.487704 4.640873 1.421480 2.449824 0.000000 2.825748 1.897390 4.163148 4.336525 2.917697 5.076556 5.205817 5.318035 6.551990 6.636698 6.751862 4.890463 2.791347 6.362337 7.183330 7.193561 0.000000 9.533686 7.380793 4.573663 4.873036 6.016821 4.537489 5.685968 5.126466 6.116605 5.613134 6.567051 3.824411 5.840259 2.459283 1.411436 2.825541 8.577457 0.000000 10.069649 7.728676 4.969729 4.381695 5.738935 5.402676 6.245127 6.477127 6.999998 7.214934 7.862297 3.789389 5.983862 2.457623 2.824715 1.410197 8.584605 2.445466 0.000000 10.411565 8.156454 5.311015 5.158563 6.455145 5.456580 6.432489 6.288703 6.945720 6.823035 7.618665 4.316379 6.493535 2.843941 2.449974 2.450332 9.204584 1.413996 1.415062 0.000000 1.889007 2.877967 4.691652 4.532824 3.242914 5.725944 6.198807 5.735882 7.525633 7.147548 7.546873 5.219832 3.400639 6.632981 7.356139 7.502567 1.521311 8.728954 8.850218 9.403420 0.000000 7.303293 4.442254 2.078656 3.939405 4.308132 1.105709 2.150602 2.164961 2.746179 2.764351 3.313665 2.632873 3.414623 2.669654 2.519885 3.833750 6.061956 3.600397 4.616032 4.522659 6.646014 0.000000 7.421543 3.931470 2.735351 4.374698 4.299955 2.183239 1.106504 3.519115 2.197868 3.992243 3.520124 3.533490 3.375208 4.091803 4.621482 4.794143 5.450731 5.642902 5.787081 6.157846 6.531420 2.475400 0.000000 6.117154 2.697727 2.810983 4.764882 4.207090 2.194353 1.106697 2.853568 2.180436 3.407575 2.835956 4.087925 2.970427 5.008400 5.407247 5.990243 4.440199 6.614518 7.099508 7.373045 5.551985 3.078983 1.781406 0.000000 4.947024 2.809131 2.796154 4.847428 4.341427 2.187121 2.850204 1.107163 3.413020 2.184371 2.846840 4.089297 3.074580 4.938611 4.843009 6.286206 4.566504 6.111232 7.306081 7.235634 4.991968 3.085187 3.851809 2.689579 0.000000 5.856616 4.068924 2.736457 4.547404 4.536501 2.187044 3.522763 1.107144 3.991930 2.197830 3.522150 3.564478 3.545900 3.978320 3.488829 5.395885 5.632794 4.654013 6.210218 5.907292 5.772924 2.502403 4.349691 3.859546 1.778164 0.000000 8.744742 5.560532 4.170873 6.169186 6.280022 2.814635 2.185512 3.404209 1.109766 2.833556 2.182119 4.978449 5.184524 5.010083 4.812117 5.862218 7.362965 5.489874 6.431681 6.262832 8.272695 2.563469 2.507421 3.094604 4.091656 4.223041 0.000000 8.434077 5.158348 4.693266 6.718766 6.480666 3.497358 2.182237 3.996181 1.106309 3.515349 2.193438 5.750796 5.298296 6.157201 6.222808 6.996755 6.906069 7.077242 7.768158 7.802779 8.027230 3.756973 2.534663 2.490953 4.240779 5.039960 1.778559 0.000000 7.078484 5.252768 4.691639 6.831245 6.635243 3.499061 3.994361 2.182758 3.515176 1.106290 2.193557 5.770527 5.402686 6.086985 5.440436 7.428632 7.039345 6.325567 8.097257 7.616457 7.410097 3.779360 5.038104 4.230530 2.494597 2.535389 3.844185 4.360227 0.000000 7.982708 5.620223 4.177028 6.251768 6.385319 2.822427 3.411631 2.184786 2.834190 1.110068 2.180584 4.999788 5.257028 4.964177 4.199451 6.184463 7.446035 4.902252 6.680333 6.125717 7.920053 2.589611 4.230687 4.092622 3.097076 2.506292 2.662756 3.843116 1.778679 0.000000 6.951394 4.396825 4.607209 6.845834 6.362309 3.389322 2.833241 2.839480 2.181150 2.181474 1.109105 5.928798 5.012854 6.552189 6.380134 7.738657 6.237550 7.414431 8.610853 8.467851 7.074057 4.010494 3.847524 2.662329 2.678741 3.853620 3.094238 2.504452 2.503394 3.093172 0.000000 8.551676 5.938971 5.425194 7.674670 7.480426 3.972675 3.516409 3.517263 2.190208 2.189426 1.106651 6.546588 6.182085 6.794794 6.353233 7.905284 7.825597 7.104223 8.520521 8.159044 8.620523 4.128547 4.362105 3.842492 3.853363 4.361878 2.501301 2.536447 2.536507 2.496379 1.780046 0.000000 7.574001 5.568897 3.007707 3.963711 4.723056 2.886829 4.323293 3.119222 4.878177 3.866800 5.022803 2.779389 4.249235 2.188164 1.095948 3.445991 6.888619 2.170791 3.919310 3.437622 6.996880 2.260062 4.630980 5.079876 4.045630 2.512861 4.578843 5.945573 4.499574 3.433129 5.707905 5.724514 0.000000 8.709769 6.322302 3.939838 2.750691 4.044207 4.824049 5.479925 6.103669 6.615843 7.144101 7.605275 2.670204 4.563158 2.170570 3.435811 1.094503 6.881831 3.919864 2.184423 3.447384 7.251666 4.430524 4.883557 6.088114 6.670670 6.013044 6.350926 7.268849 8.076961 6.928007 8.124358 8.451273 4.343584 0.000000 2.973695 2.418144 5.035991 5.385571 3.968631 5.767150 5.670733 5.927359 6.902548 7.108115 7.046839 5.878914 3.714226 7.346393 8.141810 8.179705 1.101703 9.541348 9.572532 10.189085 2.191138 6.805621 5.945150 4.758486 5.066713 6.355597 7.809154 7.115147 7.449153 8.002882 6.388157 8.071634 7.807856 7.849526 0.000000 3.801243 2.447662 4.129552 3.881517 2.509212 5.208309 5.278726 5.742629 6.729180 7.093685 7.161517 4.623195 2.759206 6.079990 7.078802 6.720595 1.103256 8.429071 8.129731 8.896205 2.151758 6.097282 5.298043 4.613555 5.149967 6.062531 7.456028 7.047557 7.630392 7.805163 6.754358 8.247179 6.952944 6.263918 1.810268 0.000000 10.017230 7.997064 5.280937 5.803189 6.866097 5.034744 6.208254 5.355934 6.423065 5.618886 6.678113 4.708462 6.576385 3.448814 2.173100 3.920925 9.287728 1.095509 3.439920 2.180069 9.385200 4.078137 6.298518 7.153365 6.387249 4.799944 5.738671 7.414856 6.201566 4.783001 7.579913 7.087559 2.491951 5.015144 10.228905 9.236944 0.000000 10.912957 8.561316 5.882369 5.061890 6.431527 6.372231 7.095026 7.518379 7.859030 8.249346 8.817140 4.658824 6.802572 3.447269 3.920131 2.172179 9.300953 3.439402 1.095448 2.180368 9.588234 5.606136 6.521589 7.933219 8.323573 7.286682 7.266086 8.549983 9.156625 7.709443 9.563629 9.459055 5.014500 2.514636 10.281494 8.748402 4.347325 0.000000 11.468258 9.238320 6.389189 6.228079 7.541520 6.451634 7.384387 7.226973 7.770577 7.631953 8.426244 5.411812 7.586792 3.939462 3.442640 3.442934 10.299784 2.180887 2.182263 1.095524 10.481679 5.467464 7.097225 8.362815 8.211976 6.823272 6.996582 8.603260 8.389804 6.840208 9.331762 8.872274 4.340786 4.354582 11.284231 9.985272 2.513719 2.514415 0.000000 2.443567 3.048030 4.150482 3.766263 2.660771 5.306978 6.021016 5.343996 7.376531 6.835950 7.417531 4.483635 3.000935 5.825205 6.517798 6.698559 2.187140 7.857104 8.004773 8.523449 1.097857 6.118080 6.337396 5.552318 4.758602 5.211945 8.008133 8.000728 7.130469 7.496461 7.091696 8.500681 6.185777 6.508406 3.109284 2.554090 8.510713 8.755943 9.586091 0.000000 2.422282 3.852239 5.625450 5.139221 3.895567 6.740939 7.166374 6.823842 8.531184 8.243420 8.611182 6.007441 4.303381 7.407161 8.219791 8.149529 2.168813 9.564268 9.501533 10.147496 1.101885 7.634730 7.409873 6.501086 6.091216 6.842364 9.276655 8.985768 8.511153 9.006060 8.118846 9.686772 7.933237 7.790386 2.570624 2.482876 10.263370 10.163105 11.217532 1.806948 0.000000 C16H20ClN3S 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 0 301.7092999999998 AuxInfo=1/0/N:20,11,18,19,9,10,15,16,7,8,21,17,14,6,12,13,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3,15.3,16.3,18.2,19.2/rA:41ClSNN2N2CCCCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s6;s6;s7;s8;s9s10;s3s4;s2s3s5;s12;s14;s14;s2;s15;s16;s18s19;s1s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s17;s18;s19;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3393204 0.1585460 0.1236523 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= 15225 NPrTT= 75190 LenC2= 13128 LenP2D= 40511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.88D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 250 250 250 250 250 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1642.49830963042 -1642.52783227428 -0.029522643860 -1642.72636089240 -0.198528618115 -1641.84460181715 0.881759075242 -1642.73401081680 -0.889408999646 -1642.83703614948 -0.103025332680 -1642.83748962043 -0.000453470951 -1642.83762229510 -0.000132674669 -1642.83764706892 -0.000024773818 -1642.83784472715 -0.000197658229 -1642.83784821532 -0.000003488175 -1642.83784684014 0.000001375186 -1642.83784904150 -0.000002201362 -1642.83784909965 -0.000000058151 -1642.83784910253 -0.000000002876 -1642.83784910282 -0.000000000291 -1642.83784910283 -0.000000000018 -1642.83784910283 0.000000000008 -1642.83784910 18 1.636500589803e+03 -7.689631906446e+03 2.496546064655e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652504 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= 770000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 5.15D+02 1.33D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.75D+02 3.49D+00. 123 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 7.53D-01 7.20D-02. 123 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 4.68D-04 1.66D-03. 84 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 5.18D-08 1.62D-05. 11 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 4.28D-12 1.70D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.45D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 590 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.349 13.251 203.392 -12.997 23.020 159.505 501.384 25.343 367.957 -32.075 73.409 288.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5836.300S 2018-02-20T12:06:57.000+01:00 -100.68198 -88.11273 -14.07420 -14.01518 -14.01442 -9.98713 -9.97054 -9.96080 -9.95775 -9.94790 -9.93545 -9.92161 -9.91876 -9.91785 -9.91629 -9.91512 -9.90796 -9.90682 -9.90474 -9.90414 -9.90054 -9.16068 -7.71379 -6.98643 -6.97289 -6.97258 -5.73733 -5.73196 -5.72270 -0.98039 -0.85425 -0.79698 -0.78211 -0.76316 -0.76055 -0.71935 -0.68820 -0.68755 -0.68402 -0.68353 -0.65061 -0.59069 -0.58702 -0.56713 -0.56326 -0.55596 -0.53641 -0.51551 -0.50326 -0.48514 -0.46211 -0.43617 -0.42893 -0.42621 -0.42475 -0.41673 -0.40735 -0.40198 -0.39806 -0.39610 -0.38931 -0.38342 -0.37077 -0.35799 -0.35233 -0.34664 -0.34209 -0.33547 -0.32638 -0.31795 -0.31578 -0.31266 -0.30825 -0.28929 -0.28476 -0.28377 -0.27462 -0.25843 -0.25286 -0.24902 -0.24621 -0.23752 -0.23418 -0.20905 -0.19564 -0.06744 -0.04893 -0.03135 -0.01795 -0.00726 -0.00020 0.01046 0.06353 0.07297 0.08505 0.08805 0.09500 0.10236 0.10417 0.10619 0.11076 0.11633 0.11791 0.12507 0.12920 0.13272 0.13823 0.15015 0.15595 0.15916 0.16164 0.16548 0.17181 0.17375 0.17999 0.18137 0.19042 0.19297 0.19643 0.19969 0.20481 0.21032 0.21284 0.21829 0.22349 0.22713 0.24767 0.24961 0.25786 0.26681 0.27038 0.27257 0.27957 0.28518 0.28925 0.29118 0.29656 0.29823 0.29917 0.31157 0.32396 0.33134 0.33603 0.34021 0.34517 0.34973 0.35588 0.36164 0.36819 0.37496 0.38137 0.38831 0.39260 0.39996 0.40187 0.40785 0.41335 0.42315 0.43161 0.43704 0.44112 0.44566 0.45482 0.46266 0.46969 0.47935 0.48188 0.49147 0.50198 0.51845 0.52082 0.53548 0.54986 0.56016 0.57646 0.58854 0.60381 0.60744 0.61632 0.63003 0.63432 0.64656 0.64856 0.66129 0.67437 0.69299 0.70709 0.71492 0.71943 0.72213 0.74616 0.74939 0.77053 0.79086 0.81628 0.84034 0.86190 0.87182 0.88817 0.89267 0.92183 0.92691 0.94557 0.95027 0.95767 0.96816 0.97816 0.99884 1.00658 1.01632 1.03824 1.04838 1.08554 1.09119 1.10343 1.10710 1.11052 1.11672 1.13826 1.16143 1.16655 1.17233 1.17732 1.19380 1.20469 1.21477 1.23974 1.27339 1.29227 1.32462 1.35721 1.37775 1.41893 1.45576 1.49167 1.51962 1.54760 5.13565 5.15261 5.28570 5.90812 5.91419 5.92793 7.47796 8.64658 22.31147 22.44181 22.46719 22.48028 22.51181 22.54514 22.58097 22.59191 22.59750 22.60397 22.64946 22.65979 22.67041 22.67515 22.68485 22.76845 31.46291 31.53350 31.56529 191.74264 217.51703 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 Cl S N N N 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 -0.068258 0.244740 -0.220746 -0.139273 -0.142953 -0.050780 -0.422420 -0.426618 -0.393844 -0.389504 -0.392313 0.102688 -0.145526 0.304599 -0.357727 -0.377290 -0.587350 -0.244484 -0.224399 -0.232718 -0.522180 0.228065 0.218393 0.223576 0.229986 0.208848 0.196902 0.208808 0.209981 0.193783 0.200611 0.204520 0.242979 0.265763 0.272618 0.301863 0.230309 0.231704 0.232853 0.315821 0.268976 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 Cl S N N N C C C C C C C C C C C C C C C C -0.068258 0.244740 -0.220746 -0.139273 -0.142953 0.177285 0.019549 0.012215 0.011865 0.014260 0.012818 0.102688 -0.145526 0.304599 -0.114748 -0.111527 -0.012870 -0.014175 0.007305 0.000135 0.062618 0.00000 -1.13944151e+00 1.49439784e+00 -3.39166817e-01 2.99348614e+02 1.32513199e+01 2.03391830e+02 -1.29968016e+01 2.30203638e+01 1.59505344e+02 -6.9593 -5.4040 -0.0023 -0.0008 -0.0008 11.9203 19.4803 29.0576 39.3841 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2567 29.0269 39.2762 48.7264 53.0585 71.0585 86.3582 103.7795 119.1121 148.8106 170.9007 192.3258 216.0908 223.0935 263.6894 281.1481 317.5502 326.1592 363.5244 385.1713 404.5064 407.9343 423.6903 441.6365 465.9056 494.9930 502.2150 575.5449 596.3382 611.0718 614.4877 658.4225 681.9641 704.2932 706.5411 750.8907 772.9210 786.0193 810.7805 849.9660 856.4762 862.2207 891.7599 899.0083 919.9479 928.2999 929.2228 935.9728 980.6286 987.0195 989.6306 990.3111 999.7957 1024.6557 1046.4746 1050.9659 1063.0222 1076.4258 1077.4984 1086.1304 1111.9515 1126.9516 1139.5421 1174.4044 1178.5718 1191.4734 1199.8558 1203.2415 1235.8803 1256.4652 1260.3174 1264.9443 1284.9652 1294.7059 1300.8199 1311.0367 1315.4918 1334.5696 1338.3204 1341.7561 1344.0112 1349.3926 1353.3111 1377.7285 1399.8183 1404.9877 1429.5658 1444.4404 1447.3591 1465.3638 1465.7177 1467.0860 1473.0560 1481.2698 1512.2900 1583.7886 1615.9993 2967.5112 2970.6969 2975.7724 2985.4067 2989.9666 3017.6194 3035.6587 3036.8657 3038.0633 3043.6241 3048.3115 3056.7430 3059.3113 3118.4196 3126.4053 3135.2430 3147.2388 3152.8978 3159.3683 3171.3190 11.0070 7.7839 3.8458 3.6063 5.6703 3.6733 4.7818 5.2485 4.8373 5.3837 3.4938 4.7741 3.6405 2.0352 7.9415 2.6088 2.1106 4.4052 4.2840 3.4216 3.8718 2.9239 2.9023 3.6112 6.3239 1.8982 3.6031 5.0148 6.1673 4.1098 6.3857 11.5410 5.8225 2.3960 3.7580 2.9535 1.9331 1.4422 3.2843 1.7751 1.2439 1.7259 2.0146 1.5865 1.8286 1.7752 1.4566 4.4340 1.4096 4.1489 3.2962 9.7878 1.3458 2.6086 1.8368 2.5250 1.2136 1.4301 1.9960 2.0421 2.6909 1.1237 2.7430 1.0590 3.5517 1.1528 1.5584 1.1582 2.3398 2.1261 1.2866 1.5180 1.7676 1.2774 1.4246 1.3072 1.5804 1.3536 1.6871 1.3431 1.4550 1.6103 2.5879 7.4579 1.6967 1.1063 2.5435 2.4604 1.0891 1.0881 1.0875 1.0898 1.0847 1.0974 4.1159 6.0359 6.1420 1.0651 1.0652 1.0613 1.0605 1.0613 1.0847 1.0969 1.0579 1.0949 1.1015 1.1034 1.0604 1.1021 1.1060 1.0852 1.0881 1.0932 1.1069 1.0965 1.1006 0.0024 0.0039 0.0035 0.0050 0.0094 0.0109 0.0210 0.0333 0.0404 0.0702 0.0601 0.1040 0.1002 0.0597 0.3253 0.1215 0.1254 0.2761 0.3336 0.2991 0.3733 0.2867 0.3070 0.4150 0.8088 0.2740 0.5354 0.9787 1.2922 0.9042 1.4206 2.9478 1.5954 0.7002 1.1053 0.9812 0.6804 0.5250 1.2720 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