Gaussian 09 GINC-KIMIK2063 CBGUSER 000146039 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.20499999999987 0 1 AuxInfo=1/0/N:13,14,11,12,18,17,16,10,15,9,8,7,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,16.1/rA:40SOO1ONNCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s2s6;s5s7;s5;s7s9;s8;s8;s9;s9;s3s6;s1s15;s1;s4s17;s10;s10;s11;s11;s11;s12;s12;s12;s6;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15283.inp" -scrdir="/scratch/" chk=000146039.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000146039 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 18 16 17 5 7 15 18 40 8 9 7 15 27 8 10 11 12 10 13 14 19 20 21 22 23 24 25 26 28 29 30 31 32 33 16 34 35 18 36 37 38 39 1.8085 1.8084 1.4895 1.4707 1.23 1.4215 0.9723 1.5046 1.5036 1.4399 1.4056 1.017 1.5538 1.5132 1.5213 1.5036 1.539 1.5477 1.5334 1.0925 1.096 1.0967 1.0962 1.0966 1.0985 1.0897 1.0958 1.0958 1.0962 1.0964 1.087 1.0974 1.0963 1.51 1.0943 1.0944 1.5206 1.095 1.0943 1.0954 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 18 2 2 8 7 7 15 2 2 2 6 6 8 5 5 5 7 7 11 5 5 5 10 10 13 7 7 7 9 9 19 8 8 8 21 21 22 8 8 8 24 24 25 9 9 9 28 28 29 9 9 9 31 31 32 3 3 6 1 1 1 15 15 34 1 1 1 18 18 36 4 4 4 17 17 38 1 2 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 7 40 8 9 9 15 27 27 6 8 10 8 10 10 7 11 12 11 12 12 10 13 14 13 14 14 9 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 6 16 16 15 34 35 34 35 35 18 36 37 36 37 37 17 38 39 38 39 39 98.5736 83.8902 107.4071 86.2183 99.6479 105.2461 123.6077 119.2337 117.1547 121.717 85.0992 103.8249 119.9709 117.3509 103.2498 80.6098 109.8542 117.9441 114.5968 122.6144 108.5555 99.9248 108.6216 115.5631 110.7809 115.1054 106.6986 96.7083 114.33 111.0397 114.024 112.507 108.02 111.0329 113.9824 110.77 106.8734 107.4316 106.4096 110.3568 115.3433 111.8561 103.0682 105.7526 109.7016 112.8899 110.9142 110.7817 107.5018 106.6157 107.8973 116.2106 110.228 110.5431 104.7182 107.7725 106.838 123.5997 121.999 114.3963 108.9188 110.2093 110.4069 110.1182 108.5603 108.6074 111.415 107.8629 109.5427 109.4684 109.651 108.8478 110.0638 108.8516 107.9071 111.9408 110.103 107.8615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 16 16 16 7 7 5 5 5 40 40 40 2 2 2 9 9 9 2 2 2 8 8 8 15 15 15 27 27 27 7 7 27 27 2 2 2 6 6 6 10 10 10 2 2 2 6 6 6 8 8 8 5 5 5 7 7 7 12 12 12 5 5 5 7 7 7 11 11 11 5 5 5 13 13 13 14 14 14 5 5 5 10 10 10 14 14 14 5 5 5 10 10 10 13 13 13 3 3 3 6 6 6 1 1 1 36 36 36 37 37 37 1 1 1 1 1 1 2 2 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 17 17 17 5 5 7 7 7 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 15 34 35 18 36 37 8 9 6 8 10 17 38 39 7 11 12 7 11 12 10 13 14 10 13 14 2 8 10 2 8 10 3 16 3 16 5 11 12 5 11 12 5 11 12 9 19 20 9 19 20 9 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 7 19 20 7 19 20 7 19 20 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 34 35 1 34 35 4 38 39 4 38 39 4 38 39 -179.9996 59.0951 -60.8872 178.5462 -61.2862 57.0445 -37.1402 67.6976 158.2821 35.8414 -66.6211 -59.1023 63.925 -179.2718 35.1678 -77.714 157.2193 -63.811 -176.6927 58.2405 -47.4253 68.6175 -171.5617 41.2562 157.299 -82.8802 -170.5047 -66.5906 60.0053 8.7522 112.6662 -120.7379 -0.0001 179.194 -179.2712 -0.0772 -35.7447 71.8866 -153.0074 -159.7768 -52.1455 82.9605 67.3289 174.9602 -49.9338 40.3809 160.5838 -76.8907 177.844 -61.9532 60.5723 -47.7601 72.4428 -165.0317 -73.981 46.7773 166.7379 -162.5207 -41.7624 78.1982 56.3161 177.0744 -62.9649 162.8068 -80.9241 45.3666 -100.2917 15.9774 142.2681 37.1031 153.3722 -80.3371 4.6108 -115.8269 120.7166 -109.7905 129.7718 6.3153 129.065 8.6273 -114.8292 -56.5952 64.1228 -176.0818 52.2131 172.9311 -67.2735 178.2019 -61.0801 58.7153 76.319 -164.7865 -46.8978 -39.4734 79.4211 -162.6902 -162.8142 -43.9197 73.969 88.2183 -150.8205 -32.0402 -90.9901 29.971 148.7514 59.7848 -61.412 178.6174 -59.4316 179.3716 59.401 -178.7765 60.0267 -59.9439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 12246 NPrTT= 60474 LenC2= 10656 LenP2D= 33585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.10D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00237 0.00300 0.00323 0.00467 0.00507 0.00693 0.00744 0.01159 0.01314 0.01739 0.02309 0.02890 0.03169 0.03360 0.03648 0.04319 0.04518 0.04815 0.04924 0.05223 0.05396 0.05463 0.05506 0.05530 0.05617 0.05637 0.05805 0.05817 0.05898 0.06054 0.06169 0.06324 0.06331 0.06919 0.07135 0.07615 0.07990 0.08394 0.08640 0.08983 0.11160 0.11218 0.11633 0.11757 0.11855 0.12404 0.13553 0.13860 0.14476 0.15444 0.15715 0.15881 0.15970 0.15988 0.15998 0.16001 0.16005 0.16016 0.16030 0.16064 0.16079 0.16192 0.16828 0.18488 0.19674 0.19972 0.22499 0.23806 0.23983 0.24885 0.25072 0.25290 0.26297 0.26800 0.27853 0.28034 0.28440 0.29139 0.29446 0.30504 0.30878 0.32069 0.32593 0.32940 0.33887 0.33995 0.34008 0.34047 0.34071 0.34097 0.34099 0.34106 0.34160 0.34179 0.34211 0.34238 0.34266 0.34310 0.34451 0.34574 0.34697 0.34835 0.35059 0.36469 0.37684 0.42948 0.44634 0.45192 0.49392 0.53203 0.54883 0.88846 1.17145 RFO step: Lambda=-3.29370098D-07. 1 2 3 0.00206240 0.00000141 0.00000000 0.00000066 0.00000016 0.00000016 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 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 3.57773 3.59559 3.02434 2.98677 2.38435 2.75808 1.89014 3.00803 2.96799 2.67593 2.63898 1.95075 2.95435 2.92486 2.91040 2.90141 2.97738 2.91504 2.91767 2.08523 2.07539 2.08680 2.07852 2.09204 2.08860 2.07889 2.08782 2.07977 2.08823 2.08903 2.07657 2.08833 2.08854 2.90349 2.08062 2.08658 2.89103 2.08508 2.08733 2.09795 2.10329 1.78809 1.44784 1.93413 1.46658 1.66780 1.83163 2.20158 2.02765 1.97756 1.97614 1.49440 1.74501 2.12614 2.13569 1.84673 1.46229 1.87829 2.08949 2.00669 2.08344 1.90573 1.76128 1.87475 1.92727 1.95858 2.04484 1.88793 1.72079 1.95789 1.93291 1.98951 1.97693 1.88352 1.90784 1.94753 1.93145 1.88995 1.87534 1.90985 1.89824 1.98768 1.92735 1.87676 1.87221 1.89755 1.93766 1.92737 1.91288 1.89792 1.89496 1.89216 1.99761 1.90027 1.91343 1.87836 1.89050 1.88010 2.18090 2.08409 2.01761 2.05355 1.89506 1.84642 1.86854 1.90638 1.88888 2.01465 1.87470 1.81111 1.92383 1.93504 1.89850 1.89839 1.95498 1.91764 1.92241 1.88635 1.88292 1.53337 -0.59085 -2.61495 -1.37548 0.77811 2.78694 -0.61286 1.21096 2.76816 0.62388 -1.21405 -2.52942 -0.40033 1.69213 0.61940 -1.37497 2.72065 -1.02433 -3.01870 1.07692 -0.84123 1.21217 -3.01596 0.64727 2.70066 -1.52746 1.54864 -2.99443 -0.54031 -1.15327 0.58685 3.04097 0.39705 -2.78169 3.10966 -0.06907 -0.62657 1.23337 -2.73364 -2.62855 -0.76861 1.54757 1.10390 2.96384 -1.00316 0.74446 2.84541 -1.33214 2.94085 -1.24138 0.86426 -0.79563 1.30532 -2.87223 -1.37322 0.71677 2.84791 -2.96659 -0.87660 1.25454 0.92010 3.01009 -1.14195 2.88998 -1.30073 0.83996 -1.64326 0.44922 2.58991 0.71548 2.80795 -1.33455 0.06861 -2.00872 2.11176 -1.92247 2.28340 0.12069 2.16112 0.08380 -2.07891 -0.99970 1.10682 -3.09298 0.92064 3.02715 -1.17264 -3.08015 -0.97364 1.10975 1.21146 -2.96925 -0.91650 -0.79071 1.31175 -2.91868 -3.02479 -0.92232 1.13043 -2.95125 -0.81345 1.22803 0.22528 2.36309 -1.87862 1.28255 -0.86622 -2.91934 -0.84490 -2.99366 1.23640 -2.94808 1.18634 -0.86678 0.00003 0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00004 0.00000 0.00002 -0.00002 -0.00008 -0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00029 0.00001 -0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00007 0.00015 -0.00005 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-0.00014 -0.00023 -0.00031 -0.00014 -0.00023 0.00002 -0.00007 0.00011 -0.00041 0.00005 -0.00020 -0.00016 0.00003 0.00021 0.00007 -0.00014 0.00000 -0.00007 -0.00003 0.00005 -0.00002 0.00004 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00004 0.00000 0.00001 -0.00010 0.00001 0.00000 0.00004 -0.00004 -0.00002 0.00010 0.00006 0.00038 0.00007 0.00030 -0.00006 -0.00009 -0.00011 0.00009 0.00001 0.00007 0.00004 0.00013 0.00009 -0.00014 0.00002 -0.00005 0.00000 0.00001 -0.00005 -0.00008 0.00009 0.00002 -0.00002 -0.00010 -0.00004 0.00003 0.00006 0.00005 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00004 0.00001 0.00006 -0.00008 0.00001 -0.00001 0.00001 0.00003 -0.00009 -0.00002 0.00002 0.00005 0.00002 -0.00006 0.00000 -0.00001 0.00000 0.00006 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00010 -0.00008 -0.00001 -0.00003 0.00010 -0.00010 -0.00028 0.00015 -0.00005 0.00023 -0.00015 0.00011 -0.00016 0.00014 0.00018 -0.00010 0.00003 -0.00009 0.00103 0.00106 0.00122 -0.00006 0.00016 0.00032 0.00009 -0.00003 -0.00016 -0.00008 -0.00005 -0.00132 -0.00147 -0.00137 -0.00016 -0.00008 -0.00007 -0.00007 0.00002 0.00002 0.00008 0.00007 0.00005 -0.00001 -0.00003 -0.00005 -0.00023 -0.00011 -0.00042 -0.00070 -0.00058 -0.00088 -0.00070 -0.00080 -0.00026 -0.00036 0.00005 0.00006 0.00009 -0.00005 -0.00005 -0.00001 0.00018 0.00018 0.00022 0.00002 -0.00005 0.00000 0.00017 0.00010 0.00015 -0.00013 -0.00020 -0.00015 -0.00037 -0.00032 -0.00032 -0.00035 -0.00029 -0.00029 -0.00042 -0.00036 -0.00036 -0.00064 -0.00065 -0.00070 -0.00061 -0.00062 -0.00068 -0.00062 -0.00064 -0.00069 0.00005 0.00008 0.00006 0.00017 0.00019 0.00017 0.00002 0.00004 0.00002 0.00048 0.00044 0.00044 0.00041 0.00037 0.00037 0.00055 0.00051 0.00051 0.00113 0.00110 0.00109 0.00115 0.00112 0.00111 0.00101 0.00099 0.00097 -0.00141 -0.00147 -0.00156 -0.00132 -0.00138 -0.00147 -0.00125 -0.00126 -0.00110 -0.00143 -0.00144 -0.00128 -0.00161 -0.00162 -0.00147 3.57775 3.59552 3.02445 2.98636 2.38439 2.75787 1.88998 3.00806 2.96820 2.67600 2.63884 1.95075 2.95428 2.92484 2.91045 2.90140 2.97741 2.91506 2.91768 2.08525 2.07538 2.08680 2.07855 2.09205 2.08859 2.07890 2.08783 2.07977 2.08825 2.08902 2.07661 2.08833 2.08855 2.90340 2.08064 2.08658 2.89107 2.08503 2.08731 2.09804 2.10335 1.78847 1.44791 1.93443 1.46652 1.66771 1.83152 2.20167 2.02766 1.97763 1.97618 1.49453 1.74510 2.12600 2.13571 1.84668 1.46229 1.87830 2.08944 2.00660 2.08352 1.90575 1.76125 1.87465 1.92723 1.95861 2.04490 1.88798 1.72078 1.95790 1.93291 1.98946 1.97695 1.88356 1.90784 1.94759 1.93137 1.88996 1.87533 1.90987 1.89827 1.98760 1.92733 1.87678 1.87226 1.89757 1.93760 1.92737 1.91287 1.89792 1.89502 1.89217 1.99763 1.90027 1.91341 1.87833 1.89054 1.88009 2.18092 2.08406 2.01761 2.05366 1.89498 1.84641 1.86851 1.90648 1.88877 2.01438 1.87486 1.81107 1.92406 1.93489 1.89860 1.89823 1.95513 1.91782 1.92230 1.88637 1.88283 1.53440 -0.58979 -2.61373 -1.37554 0.77827 2.78727 -0.61278 1.21094 2.76800 0.62381 -1.21409 -2.53075 -0.40180 1.69077 0.61924 -1.37504 2.72058 -1.02439 -3.01868 1.07695 -0.84115 1.21224 -3.01591 0.64725 2.70064 -1.52751 1.54840 -2.99454 -0.54073 -1.15397 0.58627 3.04009 0.39635 -2.78248 3.10941 -0.06942 -0.62652 1.23342 -2.73354 -2.62860 -0.76866 1.54756 1.10408 2.96403 -1.00294 0.74447 2.84536 -1.33213 2.94102 -1.24128 0.86441 -0.79576 1.30512 -2.87237 -1.37359 0.71645 2.84759 -2.96694 -0.87690 1.25425 0.91969 3.00972 -1.14231 2.88935 -1.30138 0.83926 -1.64387 0.44859 2.58923 0.71485 2.80731 -1.33524 0.06866 -2.00864 2.11182 -1.92230 2.28359 0.12086 2.16114 0.08384 -2.07889 -0.99922 1.10726 -3.09254 0.92105 3.02752 -1.17227 -3.07960 -0.97312 1.11027 1.21259 -2.96815 -0.91542 -0.78956 1.31288 -2.91757 -3.02377 -0.92133 1.13141 -2.95267 -0.81492 1.22647 0.22396 2.36170 -1.88009 1.28130 -0.86747 -2.92044 -0.84633 -2.99510 1.23511 -2.94969 1.18472 -0.86825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000288 0.000033 0.008392 0.002062 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.104378e-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 1 1 2 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 18 16 17 5 7 15 18 40 8 9 7 15 27 8 10 11 12 10 13 14 19 20 21 22 23 24 25 26 28 29 30 31 32 33 16 34 35 18 36 37 38 39 1.8933 1.9027 1.6004 1.5805 1.2617 1.4595 1.0002 1.5918 1.5706 1.416 1.3965 1.0323 1.5634 1.5478 1.5401 1.5354 1.5756 1.5426 1.544 1.1035 1.0982 1.1043 1.0999 1.1071 1.1052 1.1001 1.1048 1.1006 1.105 1.1055 1.0989 1.1051 1.1052 1.5365 1.101 1.1042 1.5299 1.1034 1.1046 1.1102 1.113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 16 5 18 2 2 8 7 7 15 2 2 2 6 6 8 5 5 5 7 7 11 5 5 5 10 10 13 7 7 7 9 9 19 8 8 8 21 21 22 8 8 8 24 24 25 9 9 9 28 28 29 9 9 9 31 31 32 3 3 6 1 1 1 15 15 34 1 1 1 18 18 36 4 4 4 17 17 38 1 2 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 7 40 8 9 9 15 27 27 6 8 10 8 10 10 7 11 12 11 12 12 10 13 14 13 14 14 9 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 6 16 16 15 34 35 34 35 35 18 36 37 36 37 37 17 38 39 38 39 39 102.45 82.9552 110.8176 84.0288 95.5579 104.9447 126.1415 116.176 113.3058 113.2245 85.623 99.9817 121.8188 122.366 105.8097 83.7831 107.6182 119.7192 114.9746 119.3721 109.1905 100.9138 107.4151 110.4242 112.2183 117.1608 108.1705 98.5939 112.179 110.7475 113.9905 113.2699 107.9179 109.3109 111.585 110.6637 108.2864 107.449 109.4266 108.761 113.8858 110.429 107.5306 107.27 108.7216 111.0195 110.4299 109.6001 108.7427 108.5731 108.4131 114.4547 108.8772 109.6313 107.6219 108.3179 107.7216 124.9564 119.4094 115.6007 117.66 108.5789 105.7921 107.0596 109.2274 108.2246 115.4312 107.4126 103.7691 110.2273 110.8697 108.7759 108.7698 112.0123 109.8725 110.1457 108.0797 107.8833 -DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 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 17 17 17 16 16 16 7 7 5 5 5 40 40 40 2 2 2 9 9 9 2 2 2 8 8 8 15 15 15 27 27 27 7 7 27 27 2 2 2 6 6 6 10 10 10 2 2 2 6 6 6 8 8 8 5 5 5 7 7 7 12 12 12 5 5 5 7 7 7 11 11 11 5 5 5 13 13 13 14 14 14 5 5 5 10 10 10 14 14 14 5 5 5 10 10 10 13 13 13 3 3 3 6 6 6 1 1 1 36 36 36 37 37 1 1 1 1 1 1 2 2 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 17 17 16 16 16 17 17 17 5 5 7 7 7 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 15 34 35 18 36 37 8 9 6 8 10 17 38 39 7 11 12 7 11 12 10 13 14 10 13 14 2 8 10 2 8 10 3 16 3 16 5 11 12 5 11 12 5 11 12 9 19 20 9 19 20 9 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 7 19 20 7 19 20 7 19 20 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 34 35 1 34 35 4 38 39 4 38 39 4 38 87.8557 -33.8529 -149.8257 -78.809 44.5825 159.68 -35.1145 69.3831 158.6039 35.7459 -69.5598 -144.9251 -22.937 96.9522 35.4892 -78.7799 155.8819 -58.6897 -172.9588 61.703 -48.199 69.452 -172.8019 37.0856 154.7366 -87.5173 88.7303 -171.5681 -30.9575 -66.0776 33.624 174.2346 22.7491 -159.3789 178.1706 -3.9574 -35.9 70.6666 -156.6259 -150.6047 -44.0381 88.6694 63.2491 169.8157 -57.4768 42.6542 163.0298 -76.3259 168.4986 -71.1258 49.5185 -45.5864 74.7893 -164.5665 -78.6798 41.0677 163.1733 -169.9731 -50.2257 71.88 52.7179 172.4653 -65.429 165.5837 -74.5264 48.126 -94.1516 25.7382 148.3907 40.9938 160.8837 -76.4639 3.9308 -115.091 120.9951 -110.1492 130.8289 6.915 123.8231 4.8013 -119.1126 -57.2785 63.416 -177.2147 52.7487 173.4432 -67.1875 -176.4797 -55.7852 63.5841 69.4118 -170.1257 -52.5117 -45.3045 75.1579 -167.228 -173.3075 -52.845 64.7691 -169.0943 -46.6071 70.3608 12.9077 135.3949 -107.6372 73.4848 -49.6305 -167.2658 -48.409 -171.5243 70.8404 -168.9123 67.9724 -DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.20499999999987 AuxInfo=1/0/N:13,14,11,12,18,17,16,10,15,9,8,7,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,16.1/rA:40SOO1ONNCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s2s6;s5s7;s5;s7s9;s8;s8;s9;s9;s3s6;s1s15;s1;s4s17;s10;s10;s11;s11;s11;s12;s12;s12;s6;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.679192 0.000000 3.384695 4.345932 0.000000 3.078242 7.875977 6.451670 0.000000 6.345248 1.489475 4.484104 8.699100 0.000000 3.436150 2.542226 2.324249 6.061005 3.368319 0.000000 4.694177 1.470742 2.888530 7.270673 1.978712 1.439864 0.000000 5.084383 2.046182 3.316069 7.541104 1.504645 2.592817 1.553779 0.000000 6.882606 2.286904 4.400183 9.516255 1.503573 3.663672 2.280905 2.390508 0.000000 5.755809 2.348726 3.155583 8.539672 2.329600 2.522914 1.513213 2.404541 1.539032 0.000000 4.798546 2.655094 4.081407 6.765526 2.476530 3.130210 2.587740 1.521316 3.759906 3.816070 0.000000 5.442527 3.474143 3.157986 8.066662 2.577786 3.504341 2.682033 1.503568 2.936718 2.953228 2.455794 0.000000 7.981476 2.790682 5.673245 10.487340 2.478397 4.584797 3.309846 3.730401 1.547746 2.540552 4.906511 4.467413 0.000000 7.778227 3.730910 4.935568 10.528267 2.569378 4.835369 3.523703 3.175108 1.533380 2.592765 4.548825 2.991177 2.471970 0.000000 2.705830 3.843344 1.230000 5.687852 4.376299 1.405608 2.507867 3.300700 4.487526 3.176460 3.841888 3.667049 5.584917 5.363544 0.000000 1.808507 4.979654 2.400262 4.630978 5.731951 2.451340 3.822909 4.663068 5.918043 4.566970 4.900177 5.079523 6.893156 6.860948 1.509972 0.000000 1.808397 7.149088 4.838815 2.411596 7.983212 4.845244 6.226518 6.809875 8.448776 7.211090 6.520408 7.216838 9.422727 9.412126 4.115752 2.741555 0.000000 2.755070 8.189598 6.032934 1.421491 8.970590 6.054126 7.362308 7.737921 9.596267 8.463759 7.199484 8.100779 10.621534 10.528369 5.388606 4.146920 1.520563 0.000000 5.687604 3.327223 2.619510 8.638860 3.083504 2.884305 2.201284 2.783862 2.220656 1.092523 4.233047 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3.059856 2.506763 0.000000 7.267169 2.800362 4.850928 4.819933 2.509285 4.622769 3.405850 3.820083 1.542573 2.588432 4.963002 4.642831 0.000000 7.933243 3.785687 5.612220 6.381606 2.557934 4.945134 3.588587 3.258191 1.543963 2.662166 4.629022 3.184498 2.499756 0.000000 2.940393 3.391930 1.261742 3.063375 4.531183 1.396490 2.507573 3.922767 4.500380 3.141063 4.499259 4.773063 5.111981 5.761365 0.000000 1.893256 4.492896 2.420044 3.282047 5.775848 2.482975 3.818091 5.063496 5.952323 4.659364 5.262130 5.939504 6.497376 7.246321 1.536463 0.000000 1.902705 4.620011 4.760405 2.430554 6.083538 3.897744 4.849098 5.686624 6.822148 6.080298 5.208217 6.962656 7.094427 8.268583 3.770327 2.959379 0.000000 2.908746 3.494726 4.734706 1.459512 4.957252 3.627428 4.155098 4.871131 5.805338 5.363775 4.407273 6.305180 5.942985 7.270416 3.830362 3.625366 1.529867 0.000000 6.040534 3.394061 3.230956 5.272128 3.178514 3.015828 2.214198 2.865937 2.261361 1.103457 4.342927 2.879936 3.425965 2.755153 3.495800 4.995689 6.785302 6.227846 0.000000 5.622082 2.758537 2.375582 4.079602 3.212484 2.855293 2.192276 3.446516 2.248497 1.098248 4.738566 4.140464 2.630387 3.408911 2.907704 4.406807 5.952326 5.300577 1.780292 0.000000 5.800156 3.520957 6.414899 5.477004 2.909504 4.192788 3.547457 2.171694 4.308940 4.632375 1.104286 2.676940 5.416324 4.777148 5.580345 6.356624 6.173729 5.312405 4.999283 5.557768 0.000000 4.505274 2.363320 5.404919 3.773145 2.626042 3.232988 2.825778 2.197299 4.070592 4.177948 1.099906 3.476920 4.869427 5.067054 4.487437 5.121376 4.536776 3.548022 4.842711 4.840349 1.786463 0.000000 4.226623 3.440237 5.363351 4.751746 3.493352 3.015225 2.980075 2.191089 4.661113 4.368547 1.107059 2.803206 5.832889 5.412864 4.345810 4.883461 4.970940 4.485497 4.653996 5.165685 1.782746 1.801488 0.000000 5.859900 4.250533 5.520786 6.261041 3.604266 3.666415 3.197000 2.161120 4.156440 3.849008 2.580510 1.105240 5.660298 4.277260 4.901758 5.860239 6.910754 6.445242 3.579373 4.867274 2.732852 3.653279 2.436244 0.000000 6.479776 3.969783 4.902496 6.250512 3.139016 3.672769 2.819294 2.221579 2.993229 2.691298 3.475311 1.100104 4.525903 2.855536 4.686343 5.974910 7.405861 6.819799 2.155192 3.728180 3.759260 4.362996 3.708596 1.778839 0.000000 7.072274 4.144484 6.233391 6.661349 2.901211 4.548059 3.543294 2.182238 3.409625 3.789551 2.893820 1.104829 4.852362 3.088103 5.806717 6.982046 7.781103 6.994244 3.656025 4.886696 2.636673 3.837550 3.373817 1.779672 1.791956 0.000000 2.396546 2.846053 3.212149 3.088392 3.798689 1.032292 2.088171 2.800020 4.437805 3.502458 2.769833 3.781430 5.337009 5.619805 2.038751 2.508529 3.341315 3.190186 3.919030 3.841686 3.855110 2.797423 2.419813 3.685798 4.152652 4.735175 0.000000 6.631917 2.380102 4.437074 3.894487 2.726230 4.290595 3.281996 3.970683 2.192865 2.790238 4.919372 5.066479 1.100566 3.473684 4.641205 5.896757 6.256366 5.081563 3.805177 2.574870 5.513624 4.615595 5.741550 5.983802 5.053483 5.412181 4.950678 0.000000 8.037596 3.364741 5.919205 5.463325 2.771527 5.479539 4.195976 4.281929 2.188763 3.545675 5.265551 5.063937 1.105045 2.706104 6.091619 7.433710 7.739559 6.461863 4.328144 3.719737 5.526150 5.123647 6.247792 6.115977 5.072890 5.044689 6.085711 1.792744 0.000000 7.878087 3.717258 4.932778 5.484586 3.482658 5.171684 4.050089 4.624200 2.178454 2.886193 5.896847 5.254694 1.105468 2.759110 5.447888 6.876283 7.778102 6.729088 3.513839 2.668268 6.378123 5.875293 6.696178 6.277484 4.918949 5.498881 6.004609 1.791184 1.793015 0.000000 7.908300 4.208976 5.760638 6.818075 2.935722 4.917449 3.661589 3.098421 2.235187 2.895036 4.464257 2.520028 3.494403 1.098875 5.822114 7.275422 8.473283 7.596520 2.632708 3.810245 4.538186 5.119398 5.104241 3.543115 2.051374 2.370997 5.535919 4.376249 3.765611 3.748224 0.000000 8.579689 4.518133 5.781603 6.924505 3.506109 5.548880 4.272278 4.220771 2.170055 3.029157 5.654990 4.098708 2.658349 1.105099 6.156672 7.683819 8.914737 7.954633 2.982935 3.506369 5.865062 6.059293 6.393621 5.153699 3.547699 4.071183 6.338315 3.701962 2.926855 2.452860 1.778772 0.000000 8.558635 4.150421 6.536143 6.819421 2.730051 5.685090 4.279110 3.688812 2.179883 3.582680 4.830972 3.679231 2.770085 1.105208 6.597461 8.037289 8.745288 7.617816 3.811882 4.309884 4.770661 5.194756 5.737978 4.765315 3.602323 3.281187 6.248350 3.760070 2.515344 3.179917 1.786732 1.785014 0.000000 2.474863 4.862389 2.621458 3.126364 6.281627 3.263026 4.444883 5.802599 6.370846 5.133300 6.032586 6.795191 6.670683 7.748128 2.136707 1.101017 2.892337 3.609756 5.580456 4.670315 7.135217 5.744369 5.770268 6.821421 6.800944 7.810203 3.377235 5.943857 7.611048 6.983551 7.907694 8.104597 8.521615 0.000000 2.437508 5.391199 2.805972 4.385283 6.539237 3.120293 4.482993 5.663434 6.619508 5.206574 5.908897 6.309943 7.277664 7.793188 2.167325 1.104169 3.843781 4.671199 5.327550 4.978832 6.972800 5.920479 5.391288 6.105388 6.243229 7.394310 3.161128 6.769100 8.255188 7.572393 7.704714 8.181511 8.656555 1.786572 0.000000 2.468647 5.131451 4.675686 2.598296 6.680406 4.373433 5.355217 6.395712 7.225706 6.398475 6.106237 7.674916 7.342651 8.717390 3.899225 2.954459 1.103375 2.173747 7.109537 6.082087 7.110639 5.444080 5.915389 7.687056 8.001503 8.536019 4.022862 6.432394 8.047700 7.911572 8.990088 9.255347 9.248769 2.484823 3.801083 0.000000 2.416773 5.458230 5.822829 3.391238 6.841654 4.796946 5.734851 6.389167 7.722535 7.053246 5.680518 7.635280 8.024817 9.136558 4.781408 3.861725 1.104567 2.182785 7.742694 6.998334 6.548887 4.972995 5.358720 7.486533 8.174486 8.402520 4.091738 7.193785 8.597646 8.766265 9.304734 9.844343 9.551160 3.840235 4.607534 1.795009 0.000000 3.027871 3.166181 5.043775 2.139463 4.417708 3.429351 3.812882 4.197841 5.496508 5.184088 3.480075 5.604746 5.836105 6.861261 4.020042 3.988893 2.177825 1.110186 6.004595 5.349883 4.317214 2.581236 3.559637 5.685018 6.254783 6.218854 2.815002 5.115491 6.270554 6.727123 7.097273 7.660904 7.137639 4.252409 4.968553 3.090943 2.580889 0.000000 3.855864 4.189005 5.678225 2.115034 5.600043 4.699754 5.092699 5.720667 6.490899 6.224312 5.174939 7.200702 6.430133 7.958585 4.869522 4.623009 2.153175 1.113013 7.156288 6.115116 5.967066 4.196581 5.348832 7.388638 7.757919 7.800221 4.283044 5.499339 6.824063 7.236927 8.375001 8.635498 8.199199 4.445913 5.664483 2.562292 2.432769 1.797275 0.000000 3.944905 1.820230 3.710102 1.000220 3.395973 2.858615 2.801805 3.738985 3.954866 3.659224 3.879295 5.221948 3.929810 5.476322 3.169162 3.783334 3.242261 2.041628 4.663858 3.525922 4.798580 3.168434 4.325766 5.677064 5.565131 5.870646 2.991512 3.053683 4.523641 4.690068 5.958846 6.060328 5.855767 3.810854 4.853088 3.564212 4.142662 2.266895 2.649023 0.000000 0.6480479 0.2443579 0.2399214 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= 222 222 222 223 223 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 60474 LenC2= 11230 LenP2D= 35760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.87D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 228 228 228 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1202.00691898691 -1202.00004698972 0.006871997188 -1202.30236971391 -0.302322724190 -1202.26094399548 0.041425718432 -1202.45159318450 -0.190649189019 -1202.46958088061 -0.017987696109 -1202.47067360773 -0.001092727123 -1202.47090606335 -0.000232455615 -1202.47092013330 -0.000014069959 -1202.47092331236 -0.000003179054 -1202.47121702723 -0.000293714875 -1202.47121774486 -0.000000717629 -1202.47121762777 0.000000117095 -1202.47121780173 -0.000000173965 -1202.47121781604 -0.000000014312 -1202.47121781687 -0.000000000825 -1202.47121781696 -0.000000000089 -1202.47121781694 0.000000000018 -1202.47121782 18 1.199030714265e+03 -5.981546972951e+03 2.001344092705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 402653184 MDV= 37200393 LenX= 37200393 LenY= 37146128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.44945399e-01 1.25217822e+00 -2.18622447e-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 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007478277 -0.031235133 0.025574441 0.014533681 -0.000387041 -0.058356781 -0.019883890 0.014885214 0.042014293 0.014698532 -0.022154995 -0.017737425 -0.048638438 -0.043121749 0.017576678 0.013533723 0.004846534 -0.011334729 0.037007521 0.016586368 0.038273175 0.015692186 -0.009131669 0.023330462 -0.028063139 0.026747029 -0.011370405 -0.004061262 0.023279891 -0.007434888 0.008681716 -0.008104071 -0.005913938 0.007963242 0.004356283 0.019502787 0.000171694 -0.003396870 -0.002277523 -0.006605583 -0.003479476 0.003637258 -0.002646421 -0.017218988 -0.038170878 -0.010149324 0.015001832 -0.013978253 0.020889770 0.017142533 -0.009222794 -0.000223445 0.009630835 0.006143649 0.004238017 0.001161122 0.003332710 0.000559115 0.003045531 -0.003870739 -0.004132835 -0.001366441 0.004045029 -0.003027541 0.000731425 -0.004814806 0.004612348 0.002812390 0.004006065 0.004933980 -0.003534475 -0.000838403 -0.003444126 0.005520012 -0.001492515 -0.006024206 -0.002795485 0.000242091 0.000100275 -0.004349789 -0.004214293 0.005159746 -0.003040173 -0.001849354 -0.004298141 -0.004283561 0.001543282 -0.001715278 0.005640473 0.002979410 0.006436176 -0.001174429 0.004952058 -0.002711965 0.003302967 -0.005799299 -0.003605996 -0.005538303 0.000641037 0.002957809 0.000675800 -0.007874781 0.000922612 0.003796015 0.003324262 0.002437541 0.000797448 -0.007024741 0.000941385 0.007950724 0.002038877 0.000844664 0.006608736 0.011371823 0.003896943 0.000787501 -0.003986487 -0.014502808 -0.010994015 0.003033647 0.058356781 0.014475104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1202.52637377127 -1202.52639632569 -0.000022554420 -1202.52639564857 0.000000677120 -1202.52639651492 -0.000000866353 -1202.52639657395 -0.000000059025 -1202.52639658280 -0.000000008848 -1202.52639658323 -0.000000000436 -1202.52639658326 -0.000000000032 -1202.52639658328 -0.000000000019 -1202.52639658 9 1.197522301229e+03 -6.117025735090e+03 2.070350137435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 402653184 MDV= 37200393 LenX= 37200393 LenY= 37146128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.091441 -18.784698 -18.745672 -18.744752 -14.052877 -14.037574 -10.015761 -10.004043 -9.959580 -9.950697 -9.945724 -9.938383 -9.934568 -9.903746 -9.902351 -9.896131 -9.891703 -9.877775 -7.692164 -5.715425 -5.710411 -5.701644 -0.974628 -0.956430 -0.914378 -0.860079 -0.774927 -0.742762 -0.733432 -0.698399 -0.675714 -0.660231 -0.634961 -0.620651 -0.613065 -0.590579 -0.544036 -0.531310 -0.516212 -0.484392 -0.466952 -0.455637 -0.437530 -0.430482 -0.427783 -0.416503 -0.410176 -0.403152 -0.398288 -0.382638 -0.378203 -0.371458 -0.367878 -0.360740 -0.358483 -0.352986 -0.344824 -0.339255 -0.336298 -0.326615 -0.320771 -0.311319 -0.306495 -0.301613 -0.293530 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2.248595 2.545056 2.456186 2.518323 2.774059 2.730206 2.552370 2.591018 2.777281 2.851117 3.065199 2.903605 2.906022 2.931997 2.959877 2.968641 2.936127 3.072566 2.990421 2.921575 3.016145 2.758097 2.644520 2.669895 2.750537 2.676026 2.678514 2.722426 2.696310 2.792638 2.701406 3.022568 2.764024 2.665813 2.770685 2.789955 3.018878 3.121999 2.924094 2.868209 2.977166 2.970981 2.984277 3.076260 3.141844 3.102790 4.096777 4.069332 5.016834 5.024949 5.197391 13.884098 13.852354 13.876827 29.742187 57.408032 57.417691 57.407862 57.411234 57.382900 57.402371 57.385444 57.391047 57.394163 57.390796 57.395542 57.383864 80.065336 80.072853 105.850207 105.844219 105.843332 495.257617 1.197522301229D+03 PT15126.900S 2017-07-20T01:44:30.000+02:00 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 S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.222451 -0.228082 -0.210995 -0.422053 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215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.09144 -18.78470 -18.74567 -18.74475 -14.05288 -14.03757 -10.01576 -10.00404 -9.95958 -9.95070 -9.94572 -9.93838 -9.93457 -9.90375 -9.90235 -9.89613 -9.89170 -9.87778 -7.69216 -5.71542 -5.71041 -5.70164 -0.97463 -0.95643 -0.91438 -0.86008 -0.77493 -0.74276 -0.73343 -0.69840 -0.67571 -0.66023 -0.63496 -0.62065 -0.61306 -0.59058 -0.54404 -0.53131 -0.51621 -0.48439 -0.46695 -0.45564 -0.43753 -0.43048 -0.42778 -0.41650 -0.41018 -0.40315 -0.39829 -0.38264 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74105 1.22734 0.97797 1.00794 1.07148 0.86214 1.80543 1.79484 1.79471 0.21019 0.21173 0.21205 0.78343 0.65031 0.64442 0.82822 0.50397 0.55385 1.13272 0.85897 0.96669 0.97178 0.98746 1.13453 1.16450 0.35885 0.37803 0.39970 1.13252 0.85917 0.97491 0.86184 1.24922 1.09825 1.02959 0.38636 0.30138 0.34148 1.13231 0.85955 0.93863 0.91807 1.01271 1.14295 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1.17439 0.81417 0.72444 0.75472 0.90087 0.91222 0.81487 0.16894 0.21292 0.14022 1.17443 0.81429 0.74482 0.58180 0.83257 0.83843 0.90744 0.10325 0.09751 0.15974 0.51272 0.24812 0.50746 0.19230 0.50877 0.25427 0.50805 0.23616 0.50928 0.28706 0.50878 0.26161 0.51392 0.25174 0.50721 0.25417 0.48078 0.19601 0.50825 0.23837 0.50982 0.27011 0.50948 0.28534 0.51703 0.24265 0.50854 0.27096 0.50792 0.25841 0.50168 0.20271 0.50385 0.21476 0.50624 0.22189 0.50755 0.24638 0.51322 0.28830 0.51322 0.27919 0.46399 0.14194 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 S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.118927 -0.353234 -0.234726 -0.477035 -0.048179 -0.398764 0.223256 0.288683 0.351268 -0.602605 -0.752444 -0.773706 -0.732315 -0.759029 0.256411 -0.764230 -0.617766 -0.254263 0.239159 0.300233 0.236961 0.255794 0.203659 0.229603 0.234338 0.238626 0.323209 0.253380 0.220076 0.205178 0.240316 0.220494 0.233664 0.295609 0.281387 0.271862 0.246069 0.198478 0.207590 0.394067 0.00000 -2.69134597e-01 -8.57004423e-01 1.01159971e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6841 -2.1783 2.5712 3.4386 -104.3701 -125.3673 -118.0547 -5.5132 -3.4594 0.6966 11.5606 -9.4366 -2.1240 -5.5132 -3.4594 0.6966 -100.4529 -107.5261 -44.8838 -22.1784 -28.0190 -40.3810 -55.0705 -28.3841 -5.9518 11.6205 -4516.7445 -1399.3107 -1203.6409 -319.9015 -261.5546 -255.5583 23.9301 -134.6057 9.0399 -920.6360 -1012.4270 -389.3471 -2.8749 -38.5007 -86.6412 0 -1202.5263966 7.506E-9 2.079E-5 8.5950285,-7.0158808,-1.5791477,-4.0989031,-2.571962,0.5179298 C01 [X(C12H22N2O3S1)] -0.2691346 -0.8570044 1.0115997 @ -0.000008249 0.000005495 -0.000031298 -0.000014263 0.000030165 0.000054028 -0.000013655 -0.000005740 -0.000022583 -0.000013708 0.000004106 0.000028527 -0.000014469 -0.000052485 0.000002194 0.000055616 0.000031919 -0.000054933 0.000010399 0.000019765 -0.000006607 -0.000016312 0.000041901 0.000013843 -0.000009466 0.000022288 -0.000004026 0.000001745 -0.000011481 -0.000004557 0.000014311 0.000002081 0.000009361 -0.000002323 0.000011877 -0.000005590 -0.000001196 -0.000011869 -0.000010835 0.000004631 -0.000012218 -0.000009007 -0.000029255 -0.000056939 0.000023501 -0.000052403 0.000017225 0.000033419 0.000005065 0.000041105 -0.000023126 0.000024576 -0.000034905 0.000042312 -0.000012561 0.000006237 -0.000009600 0.000002995 -0.000005648 -0.000016737 -0.000004146 0.000015130 0.000017815 0.000008547 -0.000000245 0.000014433 -0.000004328 0.000016496 0.000010853 -0.000007546 0.000018780 -0.000000834 0.000002487 0.000018249 -0.000015998 -0.000005779 0.000017402 0.000005403 -0.000021598 0.000011881 -0.000007543 0.000006127 -0.000023815 -0.000003979 0.000005372 -0.000020797 -0.000004214 0.000006309 -0.000021400 -0.000010767 0.000000346 0.000009384 0.000003090 0.000001895 -0.000005161 -0.000014700 0.000004594 -0.000005329 -0.000001415 0.000007987 0.000003600 -0.000020262 0.000008101 0.000001875 -0.000027456 0.000018390 -0.000020969 0.000027281 -0.000009400 -0.000009395 0.000022187 -0.000009639 0.000002533 0.000024361 0.000005819 -0.000011471 0.000000895 0.000054986 -0.000039624 -0.000027436 252.20499999999987 AuxInfo=1/0/N:13,14,11,12,18,17,16,10,15,9,8,7,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,16.1/rA:40SOO1ONNCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s2s6;s5s7;s5;s7s9;s8;s8;s9;s9;s3s6;s1s15;s1;s4s17;s10;s10;s11;s11;s11;s12;s12;s12;s6;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000146039 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H22N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.20499999999987 0 1 AuxInfo=1/0/N:13,14,11,12,18,17,16,10,15,9,8,7,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,16.1/rA:40SOO1ONNCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s2s6;s5s7;s5;s7s9;s8;s8;s9;s9;s3s6;s1s15;s1;s4s17;s10;s10;s11;s11;s11;s12;s12;s12;s6;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11305.inp" -scrdir="/scratch/" chk=000146039-Freq.chk nprocshared=8 mem=21GB #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 000146039 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000400 0.000098 0.084113 0.027189 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.190565e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1646.6268854209 232 532 232 74 74 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 40 40 40 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 0 252.20499999999987 AuxInfo=1/0/N:13,14,11,12,18,17,16,10,15,9,8,7,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,16.1/rA:40SOO1ONNCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s2s6;s5s7;s5;s7s9;s8;s8;s9;s9;s3s6;s1s15;s1;s4s17;s10;s10;s11;s11;s11;s12;s12;s12;s6;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.745802 0.000000 4.104948 3.847300 0.000000 3.383090 2.749303 3.677082 0.000000 6.003705 1.600410 4.869657 4.342991 0.000000 3.064968 2.503671 2.358235 3.083181 3.440766 0.000000 4.345756 1.580531 2.987542 3.438477 2.106875 1.416040 0.000000 5.159899 2.136600 4.507282 4.487892 1.591782 2.604551 1.563374 0.000000 6.637334 2.348395 4.422313 4.852135 1.570592 3.737270 2.367863 2.507983 0.000000 5.611804 2.396190 2.970882 4.342391 2.426144 2.597558 1.547769 2.481575 1.575560 0.000000 4.787379 2.712300 5.379739 4.502191 2.527795 3.121634 2.617119 1.540117 3.865862 3.899295 0.000000 6.128590 3.600893 5.230504 5.929677 2.704495 3.541941 2.675091 1.535362 3.125497 3.059856 2.506763 0.000000 7.267169 2.800362 4.850928 4.819934 2.509286 4.622769 3.405850 3.820084 1.542573 2.588432 4.963003 4.642832 0.000000 7.933242 3.785687 5.612219 6.381606 2.557934 4.945133 3.588586 3.258191 1.543963 2.662165 4.629022 3.184499 2.499755 0.000000 2.940393 3.391931 1.261741 3.063375 4.531183 1.396490 2.507573 3.922768 4.500379 3.141064 4.499260 4.773063 5.111981 5.761365 0.000000 1.893256 4.492896 2.420044 3.282047 5.775848 2.482975 3.818091 5.063496 5.952323 4.659364 5.262131 5.939503 6.497376 7.246321 1.536463 0.000000 1.902706 4.620011 4.760405 2.430553 6.083538 3.897744 4.849098 5.686624 6.822148 6.080298 5.208217 6.962656 7.094428 8.268583 3.770327 2.959380 0.000000 2.908746 3.494726 4.734706 1.459512 4.957252 3.627428 4.155099 4.871131 5.805338 5.363775 4.407273 6.305181 5.942986 7.270416 3.830362 3.625367 1.529867 0.000000 6.040533 3.394061 3.230956 5.272129 3.178514 3.015828 2.214198 2.865937 2.261362 1.103457 4.342928 2.879936 3.425966 2.755153 3.495800 4.995689 6.785302 6.227847 0.000000 5.622082 2.758538 2.375583 4.079603 3.212484 2.855293 2.192276 3.446517 2.248497 1.098248 4.738566 4.140464 2.630387 3.408911 2.907704 4.406807 5.952327 5.300577 1.780292 0.000000 5.800155 3.520957 6.414898 5.477004 2.909504 4.192788 3.547457 2.171693 4.308940 4.632375 1.104286 2.676940 5.416324 4.777148 5.580345 6.356624 6.173728 5.312405 4.999283 5.557768 0.000000 4.505273 2.363320 5.404919 3.773146 2.626042 3.232988 2.825778 2.197299 4.070592 4.177948 1.099905 3.476920 4.869427 5.067054 4.487437 5.121376 4.536776 3.548022 4.842711 4.840350 1.786463 0.000000 4.226622 3.440237 5.363351 4.751745 3.493352 3.015225 2.980075 2.191089 4.661112 4.368546 1.107059 2.803206 5.832889 5.412863 4.345810 4.883461 4.970939 4.485496 4.653996 5.165685 1.782746 1.801487 0.000000 5.859900 4.250533 5.520786 6.261041 3.604266 3.666415 3.197000 2.161120 4.156440 3.849008 2.580510 1.105240 5.660298 4.277260 4.901758 5.860240 6.910754 6.445242 3.579373 4.867274 2.732852 3.653279 2.436244 0.000000 6.479776 3.969784 4.902496 6.250513 3.139016 3.672769 2.819294 2.221579 2.993229 2.691298 3.475311 1.100104 4.525904 2.855536 4.686344 5.974910 7.405862 6.819799 2.155192 3.728180 3.759260 4.362996 3.708596 1.778839 0.000000 7.072273 4.144484 6.233391 6.661348 2.901211 4.548058 3.543293 2.182238 3.409625 3.789551 2.893820 1.104829 4.852362 3.088103 5.806717 6.982046 7.781103 6.994244 3.656024 4.886696 2.636672 3.837549 3.373817 1.779671 1.791955 0.000000 2.396546 2.846054 3.212148 3.088392 3.798689 1.032292 2.088171 2.800020 4.437805 3.502458 2.769833 3.781429 5.337010 5.619805 2.038751 2.508529 3.341316 3.190187 3.919029 3.841687 3.855109 2.797423 2.419813 3.685798 4.152652 4.735175 0.000000 6.631917 2.380103 4.437074 3.894488 2.726230 4.290596 3.281996 3.970684 2.192865 2.790239 4.919372 5.066479 1.100566 3.473684 4.641205 5.896758 6.256367 5.081564 3.805178 2.574870 5.513624 4.615596 5.741550 5.983803 5.053483 5.412181 4.950679 0.000000 8.037596 3.364740 5.919204 5.463325 2.771527 5.479538 4.195975 4.281929 2.188763 3.545674 5.265551 5.063937 1.105044 2.706104 6.091618 7.433709 7.739559 6.461863 4.328144 3.719736 5.526149 5.123647 6.247791 6.115976 5.072890 5.044689 6.085711 1.792743 0.000000 7.878086 3.717258 4.932778 5.484586 3.482659 5.171684 4.050088 4.624201 2.178454 2.886192 5.896847 5.254694 1.105468 2.759110 5.447888 6.876283 7.778103 6.729088 3.513839 2.668268 6.378123 5.875294 6.696177 6.277484 4.918949 5.498880 6.004609 1.791184 1.793014 0.000000 7.908300 4.208977 5.760638 6.818076 2.935722 4.917450 3.661589 3.098421 2.235188 2.895036 4.464257 2.520029 3.494404 1.098876 5.822114 7.275422 8.473283 7.596521 2.632708 3.810245 4.538186 5.119398 5.104241 3.543115 2.051374 2.370997 5.535920 4.376249 3.765611 3.748224 0.000000 8.579688 4.518133 5.781603 6.924505 3.506109 5.548880 4.272277 4.220771 2.170055 3.029157 5.654990 4.098709 2.658349 1.105099 6.156672 7.683819 8.914737 7.954633 2.982935 3.506369 5.865062 6.059293 6.393621 5.153698 3.547699 4.071183 6.338315 3.701962 2.926854 2.452860 1.778772 0.000000 8.558635 4.150421 6.536143 6.819421 2.730052 5.685090 4.279109 3.688812 2.179883 3.582680 4.830972 3.679231 2.770085 1.105208 6.597461 8.037289 8.745289 7.617816 3.811882 4.309884 4.770660 5.194756 5.737978 4.765314 3.602323 3.281187 6.248350 3.760070 2.515344 3.179917 1.786732 1.785014 0.000000 2.474863 4.862390 2.621459 3.126363 6.281627 3.263026 4.444883 5.802600 6.370846 5.133300 6.032586 6.795191 6.670684 7.748128 2.136707 1.101017 2.892337 3.609756 5.580456 4.670315 7.135216 5.744369 5.770268 6.821422 6.800945 7.810202 3.377235 5.943858 7.611047 6.983550 7.907694 8.104597 8.521615 0.000000 2.437508 5.391199 2.805971 4.385283 6.539237 3.120294 4.482993 5.663434 6.619508 5.206574 5.908898 6.309943 7.277665 7.793188 2.167325 1.104169 3.843781 4.671199 5.327550 4.978832 6.972800 5.920479 5.391288 6.105388 6.243229 7.394309 3.161128 6.769100 8.255187 7.572393 7.704715 8.181510 8.656555 1.786572 0.000000 2.468648 5.131452 4.675685 2.598295 6.680406 4.373433 5.355218 6.395713 7.225706 6.398475 6.106237 7.674916 7.342652 8.717390 3.899225 2.954459 1.103375 2.173747 7.109537 6.082087 7.110639 5.444081 5.915389 7.687057 8.001503 8.536019 4.022863 6.432395 8.047700 7.911572 8.990089 9.255347 9.248769 2.484822 3.801083 0.000000 2.416773 5.458229 5.822829 3.391238 6.841654 4.796946 5.734852 6.389167 7.722535 7.053246 5.680518 7.635279 8.024818 9.136557 4.781407 3.861725 1.104567 2.182785 7.742693 6.998335 6.548886 4.972995 5.358719 7.486533 8.174485 8.402519 4.091738 7.193785 8.597646 8.766264 9.304734 9.844342 9.551160 3.840234 4.607534 1.795010 0.000000 3.027870 3.166181 5.043775 2.139463 4.417708 3.429351 3.812883 4.197842 5.496508 5.184088 3.480076 5.604746 5.836105 6.861261 4.020042 3.988893 2.177824 1.110186 6.004595 5.349883 4.317214 2.581237 3.559637 5.685018 6.254783 6.218854 2.815003 5.115491 6.270554 6.727122 7.097274 7.660904 7.137639 4.252409 4.968553 3.090943 2.580888 0.000000 3.855865 4.189004 5.678224 2.115033 5.600043 4.699754 5.092699 5.720667 6.490898 6.224311 5.174939 7.200701 6.430133 7.958584 4.869522 4.623010 2.153175 1.113012 7.156288 6.115116 5.967066 4.196581 5.348832 7.388638 7.757919 7.800220 4.283045 5.499339 6.824062 7.236926 8.375001 8.635498 8.199198 4.445913 5.664483 2.562292 2.432769 1.797274 0.000000 3.944904 1.820230 3.710101 1.000220 3.395973 2.858615 2.801805 3.738985 3.954866 3.659224 3.879296 5.221948 3.929810 5.476322 3.169161 3.783333 3.242261 2.041628 4.663858 3.525922 4.798580 3.168435 4.325766 5.677064 5.565132 5.870646 2.991512 3.053684 4.523641 4.690068 5.958846 6.060328 5.855768 3.810853 4.853087 3.564211 4.142661 2.266895 2.649022 0.000000 C12H22N2O3S 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 0 252.20499999999987 AuxInfo=1/0/N:13,14,11,12,18,17,16,10,15,9,8,7,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,16.1/rA:40SOO1ONNCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s2s6;s5s7;s5;s7s9;s8;s8;s9;s9;s3s6;s1s15;s1;s4s17;s10;s10;s11;s11;s11;s12;s12;s12;s6;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6480478 0.2443579 0.2399214 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= 12246 NPrTT= 60474 LenC2= 11230 LenP2D= 35760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.87D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 228 228 228 228 228 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1202.07248741054 -1201.93245793222 0.140029478323 -1202.33494039060 -0.402482458387 -1202.42302476181 -0.088084371211 -1202.51110865868 -0.088083896870 -1202.52436760449 -0.013258945810 -1202.52592207608 -0.001554471583 -1202.52634670579 -0.000424629709 -1202.52639388671 -0.000047180929 -1202.52639499441 -0.000001107695 -1202.52639454007 0.000000454341 -1202.52639556353 -0.000001023460 -1202.52639582138 -0.000000257855 -1202.52639594014 -0.000000118760 -1202.52639594296 -0.000000002814 -1202.52639594334 -0.000000000387 -1202.52639594341 -0.000000000062 -1202.52639594341 -0.000000000003 -1202.52639594 18 1.197522254507e+03 -6.117025725481e+03 2.070350189611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778196. IVT= 183738 IEndB= 183738 NGot= 2818572288 MDV= 2453118645 LenX= 2453118645 LenY= 2453064380 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606165. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 2.03D+02 4.06D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 9.47D+01 1.55D+00. 120 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 2.66D-01 4.69D-02. 120 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 9.89D-05 5.11D-04. 66 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 5.89D-09 1.20D-05. 5 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 5.69D-13 1.13D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 3.05D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 553 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.692 5.501 160.292 2.991 3.389 151.344 298.026 10.342 302.364 6.863 15.652 274.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2746.300S 2017-07-21T07:52:02.000+02:00 -88.09140 -18.78470 -18.74569 -18.74473 -14.05288 -14.03758 -10.01578 -10.00405 -9.95961 -9.95069 -9.94572 -9.93838 -9.93455 -9.90377 -9.90236 -9.89614 -9.89169 -9.87778 -7.69213 -5.71540 -5.71038 -5.70161 -0.97464 -0.95644 -0.91437 -0.86009 -0.77493 -0.74275 -0.73344 -0.69840 -0.67572 -0.66023 -0.63497 -0.62065 -0.61306 -0.59058 -0.54403 -0.53131 -0.51622 -0.48440 -0.46695 -0.45564 -0.43753 -0.43049 -0.42779 -0.41651 -0.41018 -0.40315 -0.39829 -0.38263 -0.37819 -0.37146 -0.36788 -0.36074 -0.35849 -0.35300 -0.34483 -0.33926 -0.33630 -0.32661 -0.32077 -0.31132 -0.30650 -0.30161 -0.29353 -0.28586 -0.28261 -0.26645 -0.24569 -0.22815 -0.22694 -0.21088 -0.20886 -0.19720 -0.04783 -0.03621 -0.00103 0.00374 0.03488 0.05413 0.07153 0.07317 0.08145 0.08600 0.09005 0.09573 0.10438 0.10851 0.11403 0.12182 0.12667 0.13024 0.13536 0.13931 0.14348 0.14504 0.15548 0.16031 0.16451 0.16477 0.17071 0.17410 0.18471 0.18788 0.19497 0.19986 0.20226 0.20810 0.20896 0.21566 0.21878 0.23129 0.23634 0.24262 0.25161 0.25727 0.28018 0.28462 0.28792 0.29491 0.29749 0.30081 0.30695 0.31542 0.31894 0.32510 0.33620 0.33937 0.34814 0.35578 0.36346 0.37424 0.38371 0.39231 0.39367 0.40517 0.40926 0.41292 0.42286 0.43306 0.44431 0.44493 0.47543 0.49659 0.50263 0.51250 0.51976 0.52481 0.54508 0.55840 0.58121 0.60020 0.63001 0.64263 0.64958 0.66212 0.67161 0.68575 0.71624 0.71850 0.75984 0.77389 0.79219 0.80767 0.82473 0.82980 0.84121 0.86691 0.88657 0.90531 0.92511 0.92642 0.93916 0.94351 0.96522 0.96686 0.97218 0.98506 1.00495 1.02350 1.05376 1.05852 1.06501 1.07702 1.08240 1.09418 1.10821 1.11825 1.13440 1.14252 1.16137 1.16247 1.17778 1.18599 1.19564 1.20479 1.24176 1.25130 1.27165 1.27354 1.30952 1.31659 1.34931 1.36683 1.40592 1.50658 1.56082 1.64678 1.71282 1.80080 5.13998 5.17753 5.22706 7.46059 22.41527 22.46089 22.47547 22.53697 22.57541 22.61835 22.62093 22.63710 22.64677 22.66707 22.67424 22.68533 31.51883 31.53034 41.50906 41.52391 41.55930 191.70483 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 S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.118956 -0.353228 -0.234697 -0.477210 -0.048072 -0.398841 0.223363 0.288181 0.351288 -0.602704 -0.752399 -0.773666 -0.732197 -0.758885 0.256425 -0.764323 -0.617695 -0.254000 0.239233 0.300272 0.236969 0.255785 0.203647 0.229693 0.234400 0.238695 0.323103 0.253344 0.220058 0.205157 0.240300 0.220432 0.233610 0.295618 0.281424 0.271810 0.246029 0.198433 0.207606 0.394082 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 S O O O N N C C C C C C C C C C C C 0.118956 -0.353228 -0.234697 -0.083128 -0.048072 -0.075738 0.223363 0.288181 0.351288 -0.063199 -0.055998 -0.070877 -0.053638 -0.064542 0.256425 -0.187281 -0.099856 0.152039 0.00000 -3.20633075e-01 1.27950829e+00 -3.01400795e-01 2.01691745e+02 5.50055211e+00 1.60291998e+02 2.99142784e+00 3.38893563e+00 1.51344101e+02 -17.1598 -9.7216 -0.0015 0.0006 0.0019 10.2146 31.1495 54.2992 68.5321 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1721 54.0496 68.3973 81.7443 92.7242 99.0433 101.9289 132.0781 156.1664 168.1697 182.6131 197.9978 207.6381 224.2951 229.7798 237.5211 282.4957 285.8904 305.5607 332.7840 358.9620 368.5509 392.6336 424.8573 437.5518 445.8426 460.9391 504.7161 516.3249 540.5322 552.5895 594.8373 599.7012 608.3186 637.1896 666.2988 719.9891 731.7261 766.1165 776.4983 797.0979 822.1368 826.7516 846.1660 887.7284 901.8891 916.0659 944.8712 947.7230 949.1875 951.6262 969.6969 993.4042 1003.2207 1008.5745 1041.0917 1052.1910 1129.5790 1146.5344 1154.6085 1157.5179 1182.6951 1193.4687 1208.2927 1223.1691 1227.7559 1240.9861 1258.8537 1263.8564 1272.4283 1292.8597 1308.7871 1354.3096 1373.9841 1378.3528 1391.3779 1395.5125 1397.5497 1399.8013 1417.1424 1450.7338 1454.8127 1466.5942 1467.5962 1469.1703 1477.0962 1481.3634 1486.6216 1498.0027 1502.4369 1504.1707 1634.1665 2929.7341 2984.9351 2988.8420 2993.8383 2994.0255 2997.1244 3026.6817 3036.3634 3037.7846 3071.4138 3076.4010 3077.6930 3083.2992 3101.3857 3112.2309 3116.3486 3116.8632 3122.9077 3125.2484 3129.1833 3359.2422 3371.0289 4.2132 7.3915 3.0251 2.8517 4.4574 2.5740 1.5287 6.7218 3.2885 2.4224 1.1753 1.1365 2.6521 3.6312 2.1127 2.9182 2.1717 1.3580 3.4948 3.2218 3.2482 3.1039 4.9476 2.9678 2.3713 2.5098 3.2712 3.3404 4.7145 3.3777 3.1614 3.4174 4.1611 1.3147 3.3088 5.0290 5.2094 3.5338 3.9153 1.9854 3.0776 2.9914 2.1576 3.9330 2.2757 4.7492 1.8623 2.0219 1.3640 1.9757 1.3956 1.7770 1.3430 1.8932 1.4006 3.1791 1.9821 1.8440 1.7456 1.9227 1.2948 1.5461 1.7242 2.5278 2.5339 1.1402 1.2859 2.9231 2.2885 3.8814 1.2036 1.1166 3.0229 1.2294 1.2902 1.2081 1.3796 1.1941 1.0907 1.0970 1.0514 1.0579 1.0731 1.0665 1.0673 1.0756 1.0725 1.0620 1.0629 1.2707 1.3122 6.5136 1.0603 1.0394 1.0371 1.0848 1.0512 1.0388 1.0602 1.0601 1.0661 1.0971 1.0991 1.0978 1.0984 1.1055 1.0987 1.1022 1.0985 1.0979 1.0983 1.0952 1.0755 1.0698 0.0021 0.0127 0.0083 0.0112 0.0226 0.0149 0.0094 0.0691 0.0473 0.0404 0.0231 0.0263 0.0674 0.1076 0.0657 0.0970 0.1021 0.0654 0.1923 0.2102 0.2466 0.2484 0.4494 0.3156 0.2675 0.2939 0.4095 0.5014 0.7405 0.5815 0.5688 0.7124 0.8817 0.2866 0.7915 1.3154 1.5911 1.1148 1.3539 0.7053 1.1521 1.1913 0.8689 1.6592 1.0566 2.2760 0.9208 1.0635 0.7218 1.0487 0.7446 0.9845 0.7809 1.1227 0.8394 2.0302 1.2929 1.3863 1.3520 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