Gaussian 09 GINC-KIMIK2034 CBGUSER 000249125 EM64L-G09RevD.01 4-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 400.21459999999973 0 1 AuxInfo=1/0/N:25,23,22,20,28,27,18,21,17,15,30,29,16,19,14,13,26,24,11,12,10,9,2,6,8,5,7,4,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.1,25.1,27.1,28.1,29.1/rA:44OO1O1O1OOO1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9;s9;s1s13;s13;s1s14;s14;s11s16;s15;s2s19s20;s17;s18;s3s10s16;s22s23;s4s12s18;s10;s12;s5s7s27;s6s8s28;s20;s22;s23;s25;s10;s11;s11;s12;s27;s27;s28;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11067.inp" -scrdir="/scratch/" chk=000249125.chk nprocshared=4 mem=7GB #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 000249125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 5 5 6 6 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 19 20 20 22 22 23 23 25 27 27 27 28 28 28 15 17 21 24 26 29 43 30 44 29 30 13 14 24 27 35 19 36 37 26 28 38 15 16 17 18 20 19 24 22 23 26 21 21 31 25 32 25 33 34 29 39 40 30 41 42 1.3771 1.4021 1.2117 1.2148 1.2219 1.3843 0.998 1.3726 0.9964 1.205 1.2067 1.3113 1.4117 1.4088 1.4622 1.0142 1.3597 1.0163 1.0153 1.3887 1.4683 1.0224 1.497 1.4473 1.4119 1.4143 1.3515 1.3784 1.4897 1.4008 1.3947 1.5067 1.5468 1.4509 1.0936 1.3914 1.0902 1.407 1.0957 1.0922 1.5159 1.1191 1.1298 1.5162 1.1196 1.1276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 29 30 13 24 24 27 19 19 36 26 26 28 9 9 15 9 9 17 1 1 13 13 13 19 1 1 14 14 14 23 11 11 16 15 15 21 2 2 19 17 17 25 18 18 25 3 3 10 22 22 23 4 4 12 10 10 10 29 29 39 12 12 12 30 30 41 5 5 7 6 6 8 1 5 6 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 17 43 44 14 27 35 35 36 37 37 28 38 38 15 16 16 17 18 18 13 20 20 19 24 24 14 22 22 23 26 26 16 21 21 21 31 31 19 20 20 25 32 32 25 33 33 10 16 16 23 34 34 12 18 18 29 39 40 39 40 40 30 41 42 41 42 42 7 27 27 8 28 28 117.5818 111.4205 112.5145 118.2283 120.3487 122.1192 117.2729 122.3582 120.0353 117.5782 120.2375 123.0462 116.2793 122.2823 121.703 116.0137 121.0145 121.097 117.8885 119.3191 116.5658 124.1144 121.7975 116.8699 121.2341 121.5623 115.2531 123.1846 119.4318 122.8851 117.6531 124.5746 114.4103 121.0143 121.0562 122.2351 116.7084 118.2079 125.7984 115.9935 117.5266 120.2454 122.2278 121.1275 119.2567 119.6113 120.4661 126.5519 112.9518 120.8378 119.8071 119.3547 121.6884 122.127 116.0797 113.8092 110.842 109.7362 108.4058 107.5789 106.1348 111.9493 110.714 110.3078 108.3676 108.7171 106.6089 118.9819 113.1979 127.8198 120.3068 111.737 127.9195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 43 43 44 44 14 14 13 13 27 27 35 35 24 24 24 35 35 35 36 36 37 37 28 28 38 38 26 26 26 38 38 38 9 9 16 16 9 9 15 15 9 9 18 18 9 9 17 17 1 1 13 13 13 13 24 24 13 13 19 19 1 1 14 14 14 14 26 26 14 14 23 23 11 11 16 16 15 15 31 31 17 17 32 32 18 18 33 33 10 10 39 39 40 40 12 12 41 41 42 42 1 1 1 1 5 5 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 27 27 27 27 27 27 28 28 28 28 28 28 15 15 17 17 29 29 30 30 13 13 14 14 24 24 24 24 27 27 27 27 27 27 19 19 19 19 26 26 26 26 28 28 28 28 28 28 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 24 24 24 24 22 22 22 22 23 23 23 23 26 26 26 26 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 29 29 29 29 29 29 30 30 30 30 30 30 13 20 14 22 7 27 8 28 15 16 17 18 3 16 3 16 29 39 40 29 39 40 16 21 16 21 4 18 4 18 30 41 42 30 41 42 1 20 1 20 19 24 19 24 1 22 1 22 23 26 23 26 21 31 21 31 11 21 11 21 3 10 3 10 25 32 25 32 25 33 25 33 4 12 4 12 2 20 2 20 2 19 2 19 23 34 23 34 22 34 22 34 5 7 5 7 5 7 6 8 6 8 6 8 0.1896 179.8751 -0.5091 179.4486 -0.798 179.3977 -1.1822 -179.1487 -1.2806 179.0776 0.9448 -179.0186 -8.4219 169.7083 177.5871 -4.2827 -99.9382 137.5642 20.6603 74.3371 -48.1606 -165.0645 -0.1295 -179.8036 -178.1502 2.1758 1.4849 177.836 173.612 -10.0369 -121.8216 117.1402 -0.6208 65.5355 -55.5027 -173.2637 0.7442 -178.916 -179.5949 0.7449 178.4776 -5.0896 -1.1854 175.2474 -0.0339 -179.9882 179.9306 -0.0237 -179.5346 -1.5754 0.5009 178.4601 -179.9155 0.3178 -0.2467 179.9866 -178.513 1.1406 5.2086 -175.1377 -72.5256 109.4807 103.9287 -74.0651 179.7685 -0.093 -0.2746 179.8639 -0.6866 178.53 -178.7518 0.4648 -133.3418 50.3246 44.6516 -131.682 -0.7362 179.1121 179.577 -0.5747 179.963 0.1278 -0.2579 179.9069 0.0967 -179.6783 179.9552 0.1802 0.3839 -179.8402 -178.83 0.9459 8.5388 -171.2445 132.366 -47.4174 -113.2625 66.9542 -28.1211 154.1044 94.265 -83.5095 -150.2361 31.9894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 114198 LenC2= 17452 LenP2D= 53288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.83D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00187 0.00355 0.00556 0.00891 0.01040 0.01159 0.01299 0.01357 0.01504 0.01598 0.01693 0.01753 0.01812 0.01888 0.01900 0.01909 0.01994 0.02040 0.02070 0.02101 0.02105 0.02117 0.02150 0.02154 0.02225 0.02250 0.02999 0.03264 0.03329 0.03967 0.04345 0.04487 0.04725 0.05449 0.05927 0.06667 0.06747 0.07533 0.08984 0.09603 0.10446 0.11799 0.13886 0.14825 0.15030 0.15691 0.15926 0.16001 0.16009 0.16019 0.16082 0.16140 0.17473 0.21003 0.22115 0.22341 0.22787 0.23117 0.23314 0.23646 0.23970 0.24485 0.24764 0.24857 0.24898 0.24991 0.25024 0.25092 0.25195 0.25296 0.25597 0.25864 0.27161 0.27337 0.29178 0.29669 0.29974 0.30622 0.30891 0.31199 0.31517 0.31596 0.31720 0.32792 0.32955 0.34159 0.34405 0.34560 0.34785 0.35962 0.36457 0.36764 0.38028 0.38240 0.39379 0.40744 0.41935 0.42897 0.43666 0.43890 0.44426 0.44655 0.45025 0.45270 0.45505 0.45754 0.46461 0.47148 0.47976 0.48151 0.48809 0.49463 0.52173 0.53017 0.53822 0.54440 0.58902 0.63322 0.78833 0.87924 0.95380 0.97452 1.00887 1.02758 4.31717 RFO step: Lambda=-2.53746553D-07. 1 2 3 0.00145154 0.00000204 0.00000000 0.00000110 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.63303 2.65989 2.42265 2.40217 2.40833 2.67887 1.88185 2.60458 1.90567 2.34844 2.37704 2.55310 2.65403 2.61369 2.76047 1.93141 2.57359 1.94387 1.94076 2.58925 2.77527 1.96980 2.80251 2.71904 2.70508 2.72528 2.60336 2.65976 2.85482 2.65235 2.66379 2.87451 2.86817 2.72951 2.06445 2.66032 2.06642 2.67621 2.06865 2.06775 2.88414 2.08657 2.09467 2.88164 2.08589 2.08914 2.09671 1.88871 1.93847 2.09281 2.14161 2.05744 2.08277 2.16009 2.00567 2.11731 2.13229 2.02004 2.11152 2.11388 2.12251 2.04637 2.10468 2.13225 2.04623 2.06698 2.05441 2.16173 2.09858 2.12749 2.05371 2.09079 2.03412 2.15827 2.07533 2.19031 2.01730 2.18864 1.97272 2.12175 2.09516 2.11289 2.07511 2.06818 2.17232 2.04268 2.05902 2.08576 2.13840 2.12921 2.03520 2.11873 2.13062 2.15556 1.99309 2.09830 2.09123 2.09365 2.15712 2.11361 2.01245 2.01073 1.91984 1.91803 1.87789 1.88547 1.84407 1.85802 1.95804 1.90424 1.90164 1.95209 1.89067 2.11766 1.98186 2.18365 2.16296 1.94117 2.17494 -0.00348 3.12628 -0.01382 3.13316 -0.04875 3.09675 0.46872 -2.57926 -0.03545 3.13817 0.01746 -3.11615 -0.07532 2.97436 3.12268 -0.11083 -1.45492 2.70258 0.67936 1.62948 -0.49621 -2.51942 -0.00301 3.12555 -3.12815 0.00041 -0.12306 3.01630 -3.05637 0.08299 -2.66456 1.54001 -0.55515 0.25803 -1.82059 2.36744 0.02887 -3.10011 3.13978 0.01080 3.10050 -0.13170 -0.01025 3.04074 0.00764 -3.13974 -3.14155 -0.00575 3.13732 0.02029 0.00346 -3.11357 -3.12921 0.00670 -0.00015 3.13576 3.12751 -0.00001 0.07276 -3.05476 -1.22613 2.00887 1.82708 -1.22110 3.13975 -0.00418 0.00377 -3.14016 0.00050 -3.13029 3.11992 -0.01087 3.04258 -0.09685 -0.07517 3.06859 0.01979 -3.11860 -3.13427 0.01053 3.13479 -0.01021 -0.00124 3.13694 0.00050 3.13932 -3.13868 0.00014 -0.00259 -3.14141 3.12769 -0.01113 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0.00015 -0.00148 -0.00147 -0.00161 -0.00142 -0.00140 -0.00154 0.00020 0.00001 0.00018 -0.00001 -0.00043 -0.00043 0.00025 0.00026 0.00247 0.00261 0.00272 0.00176 0.00190 0.00202 0.00030 0.00048 0.00006 0.00024 -0.00047 -0.00066 -0.00023 -0.00042 0.00026 0.00032 -0.00019 -0.00014 -0.00044 -0.00043 0.00003 0.00003 0.00014 0.00011 -0.00004 -0.00008 -0.00017 0.00003 0.00002 0.00023 0.00072 0.00047 0.00054 0.00028 0.00020 0.00009 0.00015 0.00003 0.00007 0.00003 0.00007 0.00003 -0.00051 -0.00051 -0.00050 -0.00051 0.00033 0.00034 0.00015 0.00016 -0.00014 -0.00016 -0.00011 -0.00012 -0.00004 -0.00011 0.00008 0.00001 -0.00006 0.00001 -0.00002 0.00005 0.00118 0.00130 0.00122 0.00134 0.00143 0.00155 -0.00092 -0.00093 -0.00083 -0.00085 -0.00071 -0.00072 0.00006 0.00003 -0.00012 0.00013 -0.00014 -0.00022 0.00000 0.00005 0.00012 0.00013 0.00019 -0.00007 0.00004 -0.00009 0.00008 0.00000 0.00001 -0.00003 -0.00006 0.00021 0.00026 -0.00018 0.00000 0.00002 0.00003 -0.00004 -0.00005 -0.00005 0.00009 -0.00002 -0.00001 -0.00006 0.00000 0.00008 0.00002 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00012 -0.00002 0.00008 -0.00002 -0.00005 -0.00009 -0.00008 0.00008 -0.00078 -0.00011 0.00005 -0.00008 0.00008 -0.00005 0.00013 -0.00009 -0.00018 0.00005 -0.00032 0.00012 -0.00008 -0.00004 0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00006 -0.00014 0.00003 0.00005 -0.00002 -0.00003 0.00005 -0.00010 0.00005 0.00005 -0.00005 -0.00001 0.00005 -0.00004 -0.00001 0.00004 0.00002 -0.00006 0.00002 0.00005 -0.00007 -0.00005 0.00026 -0.00021 0.00010 -0.00002 -0.00011 0.00001 -0.00001 0.00000 -0.00007 0.00000 0.00007 -0.00027 0.00017 -0.00021 0.00010 0.00012 0.00013 -0.00006 0.00004 -0.00046 -0.00025 0.00038 0.00036 -0.00001 0.00004 -0.00004 -0.00019 0.00040 -0.00026 0.00072 0.00043 -0.00075 -0.00069 -0.00017 -0.00011 -0.00182 -0.00123 -0.00090 -0.00074 0.00086 0.00123 0.00024 0.00003 -0.00073 -0.00094 -0.00196 -0.00203 -0.00216 -0.00098 -0.00105 -0.00118 0.00023 -0.00002 0.00040 0.00016 -0.00119 -0.00100 0.00118 0.00138 0.00499 0.00532 0.00515 0.00253 0.00286 0.00269 0.00012 0.00042 -0.00003 0.00028 -0.00033 -0.00093 -0.00019 -0.00078 -0.00003 -0.00010 -0.00038 -0.00046 -0.00015 -0.00008 0.00021 0.00028 0.00017 0.00011 -0.00014 -0.00020 -0.00027 -0.00001 0.00030 0.00056 0.00055 0.00076 -0.00002 0.00019 0.00029 0.00011 0.00036 0.00019 0.00012 0.00026 0.00005 0.00020 -0.00177 -0.00196 -0.00170 -0.00189 0.00036 0.00038 0.00013 0.00015 -0.00005 -0.00007 0.00001 -0.00001 -0.00001 0.00001 0.00017 0.00019 -0.00022 -0.00024 -0.00037 -0.00039 0.00206 0.00212 0.00217 0.00224 0.00243 0.00249 -0.00017 0.00042 -0.00030 0.00029 0.00022 0.00081 2.63309 2.65992 2.42253 2.40230 2.40819 2.67865 1.88185 2.60463 1.90579 2.34857 2.37723 2.55304 2.65407 2.61360 2.76056 1.93141 2.57360 1.94384 1.94071 2.58947 2.77553 1.96962 2.80251 2.71906 2.70511 2.72524 2.60331 2.65971 2.85491 2.65233 2.66378 2.87444 2.86817 2.72959 2.06446 2.66033 2.06643 2.67623 2.06862 2.06776 2.88402 2.08655 2.09475 2.88163 2.08585 2.08905 2.09663 1.88878 1.93768 2.09270 2.14166 2.05736 2.08285 2.16004 2.00580 2.11722 2.13211 2.02009 2.11121 2.11400 2.12243 2.04633 2.10470 2.13223 2.04623 2.06696 2.05444 2.16172 2.09864 2.12736 2.05375 2.09084 2.03410 2.15823 2.07538 2.19021 2.01735 2.18869 1.97267 2.12175 2.09522 2.11285 2.07510 2.06822 2.17234 2.04262 2.05904 2.08581 2.13833 2.12915 2.03546 2.11852 2.13072 2.15555 1.99298 2.09831 2.09122 2.09365 2.15706 2.11361 2.01252 2.01046 1.92001 1.91782 1.87799 1.88559 1.84420 1.85796 1.95808 1.90378 1.90138 1.95246 1.89104 2.11766 1.98191 2.18361 2.16277 1.94157 2.17468 -0.00277 3.12670 -0.01457 3.13248 -0.04891 3.09664 0.46690 -2.58049 -0.03634 3.13743 0.01831 -3.11492 -0.07508 2.97439 3.12195 -0.11177 -1.45688 2.70055 0.67720 1.62850 -0.49726 -2.52060 -0.00279 3.12553 -3.12775 0.00057 -0.12426 3.01530 -3.05519 0.08437 -2.65957 1.54533 -0.55000 0.26056 -1.81773 2.37013 0.02899 -3.09968 3.13975 0.01108 3.10016 -0.13262 -0.01044 3.03996 0.00761 -3.13984 3.14125 -0.00620 3.13717 0.02021 0.00367 -3.11329 -3.12905 0.00680 -0.00029 3.13556 3.12723 -0.00002 0.07306 -3.05420 -1.22558 2.00963 1.82706 -1.22092 3.14004 -0.00407 0.00413 -3.13998 0.00061 -3.13003 3.11997 -0.01067 3.04081 -0.09881 -0.07687 3.06670 0.02015 -3.11822 -3.13414 0.01068 3.13475 -0.01028 -0.00123 3.13693 0.00048 3.13932 -3.13852 0.00032 -0.00281 3.14154 3.12731 -0.01152 -0.00162 -3.13908 2.14665 -0.99080 -2.15291 0.99282 1.07722 -1.96940 -3.09101 0.14555 -1.00082 2.23574 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000027 0.007282 0.001452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.250017e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 5 5 6 6 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 19 20 20 22 22 23 23 25 27 27 27 28 28 28 15 17 21 24 26 29 43 30 44 29 30 13 14 24 27 35 19 36 37 26 28 38 15 16 17 18 20 19 24 22 23 26 21 21 31 25 32 25 33 34 29 39 40 30 41 42 1.3933 1.4076 1.282 1.2712 1.2744 1.4176 0.9958 1.3783 1.0084 1.2427 1.2579 1.351 1.4045 1.3831 1.4608 1.0221 1.3619 1.0287 1.027 1.3702 1.4686 1.0424 1.483 1.4389 1.4315 1.4422 1.3776 1.4075 1.5107 1.4036 1.4096 1.5211 1.5178 1.4444 1.0925 1.4078 1.0935 1.4162 1.0947 1.0942 1.5262 1.1042 1.1085 1.5249 1.1038 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 29 30 13 24 24 27 19 19 36 26 26 28 9 9 15 9 9 17 1 1 13 13 13 19 1 1 14 14 14 23 11 11 16 15 15 21 2 2 19 17 17 25 18 18 25 3 3 10 22 22 23 4 4 12 10 10 10 29 29 39 12 12 12 30 30 41 5 5 7 6 6 8 1 5 6 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 17 43 44 14 27 35 35 36 37 37 28 38 38 15 16 16 17 18 18 13 20 20 19 24 24 14 22 22 23 26 26 16 21 21 21 31 31 19 20 20 25 32 32 25 33 33 10 16 16 23 34 34 12 18 18 29 39 40 39 40 40 30 41 42 41 42 42 7 27 27 8 28 28 120.1325 108.215 111.066 119.9091 122.7053 117.8828 119.3342 123.764 114.9163 121.3129 122.1711 115.7398 120.9813 121.1166 121.6108 117.2485 120.5893 122.1689 117.2403 118.4293 117.7091 123.8579 120.2397 121.8963 117.6692 119.7933 116.5464 123.6596 118.9079 125.4956 115.5828 125.4 113.0283 121.5675 120.0441 121.0599 118.8952 118.4981 124.4648 117.0368 117.9734 119.5054 122.5211 121.9945 116.6083 121.3942 122.0756 123.5046 114.1954 120.2236 119.8187 119.9576 123.5942 121.1011 115.3047 115.2065 109.9985 109.8951 107.5953 108.0295 105.6573 106.4569 112.1874 109.1051 108.9558 111.8462 108.3276 121.3332 113.5524 125.1139 123.9284 111.2207 124.6148 -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 = -0.0001|-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 = -0.0001|-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 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 17 17 15 15 43 43 44 44 14 14 13 13 27 27 35 35 24 24 24 35 35 35 36 36 37 37 28 28 38 38 26 26 26 38 38 38 9 9 16 16 9 9 15 15 9 9 18 18 9 9 17 17 1 1 13 13 13 13 24 24 13 13 19 19 1 1 14 14 14 14 26 26 14 14 23 23 11 11 16 16 15 15 31 31 17 17 32 32 18 18 33 33 10 10 39 39 40 40 12 12 41 41 42 1 1 1 1 5 5 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 27 27 27 27 27 27 28 28 28 28 28 15 15 17 17 29 29 30 30 13 13 14 14 24 24 24 24 27 27 27 27 27 27 19 19 19 19 26 26 26 26 28 28 28 28 28 28 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 24 24 24 24 22 22 22 22 23 23 23 23 26 26 26 26 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 29 29 29 29 29 29 30 30 30 30 30 13 20 14 22 7 27 8 28 15 16 17 18 3 16 3 16 29 39 40 29 39 40 16 21 16 21 4 18 4 18 30 41 42 30 41 42 1 20 1 20 19 24 19 24 1 22 1 22 23 26 23 26 21 31 21 31 11 21 11 21 3 10 3 10 25 32 25 32 25 33 25 33 4 12 4 12 2 20 2 20 2 19 2 19 23 34 23 34 22 34 22 34 5 7 5 7 5 7 6 8 6 8 6 -0.1996 179.1224 -0.7915 179.517 -2.7931 177.4305 26.8558 -147.7805 -2.0311 179.8041 1.0003 -178.5421 -4.3155 170.4182 178.9162 -6.35 -83.3607 154.8463 38.9247 93.3625 -28.4305 -144.352 -0.1726 179.0808 -179.2301 0.0233 -7.051 172.8215 -175.1173 4.7552 -152.668 88.2361 -31.8075 14.784 -104.3119 135.6445 1.6542 -177.623 179.8963 0.619 177.6455 -7.5456 -0.5873 174.2216 0.4379 -179.8937 180.0022 -0.3294 179.7551 1.1626 0.1982 -178.3943 -179.2906 0.3837 -0.0086 179.6657 179.193 -0.0006 4.1688 -175.0248 -70.2523 115.0995 104.6842 -69.964 179.8943 -0.2398 0.216 -179.9181 0.0286 -179.3523 178.7582 -0.6228 174.327 -5.549 -4.307 175.817 1.134 -178.6827 -179.5803 0.6031 179.6105 -0.585 -0.0709 179.7337 0.0284 179.8695 -179.8332 0.008 -0.1484 180.0106 179.2032 -0.6378 -0.2107 -179.9772 122.8695 -56.897 -123.4916 56.7419 61.73 -112.8622 -177.0848 8.323 -57.3556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.21459999999973 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4.112466 4.046747 6.634117 2.398123 4.959276 4.918243 6.398578 4.855053 6.316932 4.746385 6.146808 7.436789 7.395215 7.339560 6.026624 3.743838 7.202899 3.662660 3.928054 1.524899 5.068746 0.000000 2.606222 2.699645 6.255997 8.602378 7.440635 8.019618 9.489931 8.882413 4.622623 6.256617 4.589487 7.328715 3.515194 4.834422 2.155069 4.004956 4.011346 6.237871 3.523607 1.092458 2.191962 4.853922 6.790136 5.511317 6.219898 7.425907 7.693284 8.604239 8.260473 8.459916 0.000000 2.589509 7.196361 7.759321 6.166295 10.332748 8.064565 11.808038 9.229090 4.625911 8.223262 8.164231 6.266543 4.825702 3.475082 3.981369 6.226339 2.162760 3.964856 6.807678 4.817013 6.227638 1.093504 3.455467 7.347312 2.198364 5.480726 9.542250 7.716051 10.630132 8.363831 4.660076 0.000000 5.280693 9.738460 7.390809 2.364153 10.560910 6.277660 11.229815 7.271212 4.623967 8.088918 9.505748 3.943889 5.801381 3.430385 6.117998 7.057378 3.873417 2.137196 8.266997 7.458956 8.493603 3.448092 1.094682 7.365251 2.195239 2.586854 8.941890 4.989953 10.291131 6.228307 7.884189 4.377555 0.000000 4.558321 9.341973 8.515882 4.823864 11.495807 8.022160 12.582922 9.169537 5.355833 9.129667 9.811503 5.853176 6.118152 3.951902 5.804584 7.545234 3.406567 3.454826 8.464405 6.929765 8.231486 2.170504 2.179565 8.304540 1.094209 4.659607 10.247418 7.141311 11.507279 8.167016 7.001316 2.539908 2.532895 0.000000 5.772527 5.016250 3.217777 7.343105 3.136941 5.130822 4.267957 4.395112 4.005257 1.022057 3.037306 5.105670 3.548758 5.299145 4.621139 2.528269 6.070612 6.196399 2.957046 4.908130 4.241496 7.416621 7.507913 2.068763 8.045347 6.184085 2.154374 5.537585 3.108844 4.822005 5.925051 8.078024 8.247894 9.115693 0.000000 6.274561 3.686721 3.318824 9.013969 1.955026 5.920904 4.213007 5.891374 5.143758 2.626106 1.028653 6.777465 4.185024 6.475346 4.891774 2.764390 6.964941 7.617101 2.114245 4.613097 3.385028 8.357035 8.897087 2.638834 9.230268 7.801028 3.361943 7.224396 3.100769 6.192125 5.548479 8.838991 9.754039 10.302912 2.725951 0.000000 5.999999 2.165498 4.689790 9.934558 3.604622 7.292418 5.908147 7.500095 5.720635 4.108563 1.027008 7.843987 4.488203 6.871027 4.636204 3.336509 6.996500 8.188464 2.021875 3.870632 2.433213 8.308569 9.323038 3.930192 9.387108 8.673959 5.066176 8.529644 4.845656 7.657821 4.562691 8.575452 10.288595 10.402873 3.905573 1.791914 0.000000 4.578276 7.075259 3.243046 3.222686 6.260680 2.718217 6.823507 3.323792 1.811919 3.832803 5.857032 1.042375 2.988834 2.454861 4.270860 3.522103 3.864329 2.512985 4.927324 5.492487 5.825439 4.909746 3.909052 3.205309 4.913907 2.050474 4.564354 2.195309 5.889164 2.519891 6.417817 5.922459 4.410280 5.945974 4.235994 5.802672 6.812726 0.000000 7.856755 7.226358 3.858747 7.778212 3.188856 5.025230 2.757219 3.383230 5.558711 2.110997 4.858717 5.546011 5.508715 6.828705 6.793422 4.531440 7.888077 7.355963 5.101616 7.217679 6.517949 9.184825 8.723819 3.362017 9.549553 6.844923 1.104168 5.335826 2.137145 4.363103 8.265090 9.989260 9.242660 10.608171 2.390798 4.118407 5.716581 4.993619 0.000000 7.495768 7.310301 2.601990 6.897248 3.200656 3.435967 2.765294 2.102846 4.941919 2.112952 4.883310 4.646517 5.062160 6.222285 6.482509 4.160650 7.399578 6.648114 4.977938 7.063185 6.469419 8.690457 8.050730 2.690209 8.967970 6.004452 1.108451 4.273651 2.145980 2.995229 8.153762 9.560445 8.520573 10.032629 2.976423 4.123900 5.850885 4.146878 1.763088 0.000000 7.315345 9.641877 4.988154 3.228841 7.463084 3.330957 7.108460 2.602392 4.636418 5.215597 8.009409 2.144655 5.757070 5.014677 7.069246 5.993959 6.423464 4.390120 7.353917 8.255186 8.447566 7.193969 5.439996 5.162930 6.758694 3.025722 5.196920 1.103806 6.570290 2.153424 9.197051 8.269720 5.380999 7.597952 5.686444 7.673276 9.020554 2.856751 5.229131 4.445569 0.000000 7.243948 9.892103 4.987983 2.585498 7.997331 2.685409 7.793750 3.234352 4.679271 5.954328 8.381567 2.107558 5.876033 4.871727 7.121092 6.257610 6.253059 4.079838 7.646379 8.365597 8.666053 6.912950 5.014621 5.501182 6.369173 2.632631 6.031344 1.105525 7.247238 2.191379 9.267968 7.997141 4.857377 7.154983 6.581696 8.098874 9.385058 2.971142 6.346151 5.153762 1.791093 0.000000 8.691757 6.109225 4.293222 10.302757 0.995834 6.465513 2.378431 5.980443 7.076345 3.707397 3.564713 7.991534 6.405445 8.474739 7.342167 4.983427 9.205034 9.396103 4.665273 7.178078 5.953397 10.607076 10.766108 4.146570 11.317894 9.219668 3.311514 7.974301 1.970737 6.639001 8.119854 11.199044 11.486709 12.409263 4.109273 2.585002 3.985692 7.185714 3.962047 3.954766 8.314686 8.792796 0.000000 6.503910 7.419470 1.787317 5.405882 4.857814 1.008435 5.077242 2.487956 3.946898 3.654477 5.491174 3.459540 4.383027 4.975942 5.759841 4.013949 6.182214 5.227585 5.121816 6.598209 6.387400 7.340508 6.542595 2.883658 7.485744 4.586606 3.705220 3.228955 4.424470 1.978837 7.628337 8.249551 6.961752 8.500978 4.597275 5.052418 6.466681 3.083303 4.562314 2.910640 4.069177 3.663554 5.527716 0.000000 0.1969749 0.1301614 0.0812632 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= 311 311 311 311 311 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 114198 LenC2= 17837 LenP2D= 54924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.87D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 311 311 311 314 314 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1512.67421666308 -1512.71863999859 -0.044423335514 -1512.71988473762 -0.001244739029 -1510.62130688826 2.098577849361 -1513.02782051485 -2.406513626593 -1511.34605708254 1.681763432308 -1513.14226584087 -1.796208758323 -1513.20987519543 -0.067609354564 -1513.29893385470 -0.089058659270 -1513.30421156121 -0.005277706512 -1513.30606552308 -0.001853961872 -1513.30626765980 -0.000202136713 -1513.30630167867 -0.000034018874 -1513.30630503969 -0.000003361018 -1513.30645726647 -0.000152226783 -1513.30647473408 -0.000017467606 -1513.30647138355 0.000003350525 -1513.30647503290 -0.000003649350 -1513.30647517722 -0.000000144313 -1513.30647517957 -0.000000002357 -1513.30647518001 -0.000000000436 -1513.30647518034 -0.000000000327 -1513.30647518029 0.000000000046 -1513.30647518 23 1.507986474540e+03 -9.247451209734e+03 3.373228804357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345326 IEndB= 345326 NGot= 939524096 MDV= 939303323 LenX= 939303323 LenY= 939195298 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.32944048e-01 1.56420291e+00 -8.12701715e-03 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 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005821124 -0.006759157 -0.001502111 0.036387171 0.083786207 0.009890252 0.005200400 -0.044684713 0.057302005 -0.021214607 -0.044269014 -0.049152474 -0.009416511 0.029155557 0.010692521 -0.005441364 0.024685879 0.018184649 0.053541662 -0.042012632 -0.014422570 0.010613604 -0.068915609 -0.002429803 -0.014488647 -0.028068856 -0.002347684 0.005231254 -0.010768265 0.006341992 0.004921321 -0.000567249 0.002973771 0.006700977 -0.004922940 -0.003704273 0.009915872 0.037616098 0.006875321 0.015814180 0.004701036 0.001521809 0.006016919 -0.010394205 -0.001426967 -0.018915020 -0.012786603 -0.000935347 -0.015845452 0.008472149 0.001176428 0.005464969 -0.006128904 0.000819690 -0.004943835 0.017011076 -0.000015515 0.010694657 0.022173248 0.003220711 -0.022711153 -0.085259613 -0.010625135 0.003174884 0.005830615 0.000769823 -0.008820330 -0.009436500 -0.003175497 0.004672693 0.033161145 -0.062292373 -0.013039246 -0.005873863 -0.000851211 0.023137154 0.036986999 0.046692758 -0.009888329 -0.012290734 -0.001733533 -0.000384542 -0.000802468 -0.013153417 -0.033481346 0.020564863 0.006999432 -0.003811503 0.040641394 -0.004719382 -0.001814422 -0.001578586 -0.000229483 -0.000017692 0.002261457 0.000221879 0.001877190 0.000444553 -0.000206701 -0.001685172 -0.000026935 0.000236359 -0.004499733 0.006237977 -0.001368961 0.003943186 -0.006867969 -0.003741262 -0.005211074 0.007975869 0.000751455 -0.003389088 0.002596213 -0.003032195 0.002394718 0.003934887 0.007145478 -0.000743871 0.011968498 -0.008183387 -0.005385393 -0.001463006 0.002595269 0.001874902 0.011018059 0.011612948 -0.001715837 -0.005772744 -0.001804523 0.001107579 -0.001573214 -0.004970747 0.085259613 0.020881420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1513.35218247800 -1513.35225256309 -0.000070085092 -1513.35225217806 0.000000385033 -1513.35225244037 -0.000000262312 -1513.35225297026 -0.000000529895 -1513.35225323002 -0.000000259754 -1513.35225324728 -0.000000017265 -1513.35225324787 -0.000000000584 -1513.35225324787 -0.000000000001 -1513.35225324790 -0.000000000036 -1513.35225325 10 1.506692063044e+03 -9.399874444488e+03 3.449791160111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345326 IEndB= 345326 NGot= 939524096 MDV= 939303323 LenX= 939303323 LenY= 939195298 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 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41.497799 41.528153 41.543655 41.550377 41.570767 29.114503 29.116741 29.116836 29.115447 29.116745 29.117465 29.116911 29.117836 22.045449 22.045067 22.044880 22.044068 15.958021 15.956323 15.957464 15.954509 15.954159 15.955247 15.953578 15.956030 15.954503 15.953571 15.955900 15.951678 15.953128 15.956853 15.953822 15.955550 15.952135 15.953719 2.537889 2.511943 2.492450 2.456113 2.859741 2.514841 2.420350 2.841324 1.985776 2.110282 2.051935 2.123681 1.614803 1.626653 1.723189 1.685189 1.759042 1.770768 1.711888 1.886247 1.818747 1.713799 1.725014 1.724753 1.649946 1.720173 1.604408 1.578653 1.588811 1.549882 1.623047 1.614707 1.631633 1.659748 1.651530 1.674067 1.438438 1.455522 1.584718 1.519544 2.098146 1.933710 1.556268 1.594926 1.471410 1.794930 1.344845 1.750669 1.820103 1.969706 2.106258 1.628902 1.976315 1.749304 1.813577 1.776536 2.001508 1.410437 1.667625 2.023991 1.388796 1.668570 2.259432 2.379299 1.298401 2.281786 2.352458 2.031610 1.694816 2.264291 2.115676 2.429932 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1.873461 3.358855 2.066248 2.473458 2.448080 2.415317 2.461974 2.297937 2.358464 2.587413 2.393248 2.868645 2.519705 2.455521 2.365457 2.283788 2.398291 2.426620 2.463510 2.670251 2.560515 2.382283 2.537163 2.674196 2.648812 2.594257 2.673015 2.618000 2.660760 2.633696 2.661921 2.605154 2.674658 2.870078 2.779670 2.757238 2.672877 2.856642 2.773129 2.805913 2.877094 2.692380 2.835406 2.856713 2.866282 2.806052 2.857156 2.936952 2.792851 2.867522 2.863282 2.651934 3.029122 2.950856 2.881863 2.907398 2.825902 3.001577 2.861018 2.908688 2.908126 2.924765 2.928042 3.015494 3.074579 2.917226 3.001218 2.861508 2.933183 2.974867 3.084490 3.078421 3.449887 3.883918 3.771228 3.339967 4.193359 4.673299 5.074519 4.993826 5.180126 5.177803 5.143425 5.282720 5.348704 57.412684 57.413936 57.404310 57.404501 57.401567 57.407875 57.406458 57.396964 57.402872 57.394245 57.393158 57.397014 57.402211 57.397305 57.399414 57.399995 57.384869 57.391736 80.073921 80.069693 80.073542 80.067011 105.854000 105.850198 105.845503 105.842365 105.843601 105.841929 105.843084 105.843578 1.506692063044D+03 PT45802.900S Sun Feb 4 04:29:25 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.225124 -0.198902 -0.207237 -0.236127 -0.451758 -0.419815 -0.191115 -0.201895 0.022985 -0.367134 -0.658392 -0.357684 -0.117270 -0.070303 0.365283 0.125103 0.247563 0.202859 0.095256 -0.582455 0.028585 -0.378319 -0.387210 0.143166 -0.209740 0.130594 -0.457468 -0.445014 0.221854 0.203987 0.285448 0.271258 0.270707 0.244493 0.325845 0.391743 0.342340 0.363157 0.268938 0.289599 0.257924 0.286530 0.391988 0.385757 0.00000 -18.77179 -18.77102 -18.73112 -14.07089 -14.04885 -14.04867 -14.01903 -10.07374 -10.04662 -10.04110 -10.02403 -10.01064 -10.01036 -10.00450 -10.00287 -10.00075 -9.98704 -9.97923 -9.95077 -9.94787 -9.94688 -9.94314 -9.94088 -9.93681 -9.92915 -1.05749 -1.05249 -1.01411 -0.98837 -0.97408 -0.96562 -0.94412 -0.93414 -0.90446 -0.89032 -0.87977 -0.84417 -0.82486 -0.78564 -0.74993 -0.72679 -0.71345 -0.70597 -0.68280 -0.65126 -0.63455 -0.62204 -0.60029 -0.59561 -0.57303 -0.56423 -0.55061 -0.54721 -0.53670 -0.52387 -0.51749 -0.50066 -0.48975 -0.48159 -0.46696 -0.46005 -0.45363 -0.45059 -0.44809 -0.44358 -0.43967 -0.43146 -0.42768 -0.42196 -0.41369 -0.40943 -0.40059 -0.39862 -0.39442 -0.39043 -0.37853 -0.37662 -0.37177 -0.36932 -0.36550 -0.36325 -0.35787 -0.35650 -0.35134 -0.33893 -0.33425 -0.32643 -0.31741 -0.31288 -0.29005 -0.28333 -0.27338 -0.26124 -0.25683 -0.25379 -0.24812 -0.23548 -0.23164 -0.22766 -0.21578 -0.21486 -0.20745 -0.15602 -0.08603 -0.08418 -0.08063 -0.07511 -0.06239 -0.04937 -0.02135 -0.00067 0.00611 0.01965 0.02667 0.06150 0.07064 0.07289 0.08172 0.08910 0.09194 0.10140 0.10476 0.11393 0.11895 0.12240 0.12544 0.13183 0.13617 0.14008 0.14520 0.15048 0.15347 0.15730 0.16420 0.17015 0.17605 0.18279 0.18544 0.19081 0.19702 0.20363 0.20776 0.20987 0.21573 0.21974 0.22470 0.23407 0.23963 0.24255 0.24800 0.25258 0.25769 0.26686 0.27060 0.27139 0.27775 0.28065 0.28608 0.28986 0.29118 0.30590 0.31086 0.31365 0.31559 0.32024 0.32298 0.33044 0.33340 0.33688 0.34097 0.34147 0.34885 0.35365 0.35611 0.36195 0.36442 0.37012 0.37102 0.38228 0.38331 0.38696 0.39366 0.39892 0.40421 0.40795 0.41333 0.42157 0.43083 0.43246 0.44251 0.44675 0.45220 0.46200 0.46490 0.46728 0.47597 0.48199 0.49279 0.50633 0.51177 0.51318 0.52312 0.53781 0.54621 0.54999 0.55933 0.56741 0.57562 0.57976 0.59119 0.59618 0.60291 0.60957 0.61398 0.62003 0.63179 0.64359 0.65475 0.66323 0.67149 0.67255 0.68510 0.69948 0.70069 0.71540 0.72436 0.73233 0.75350 0.75562 0.76193 0.76945 0.78663 0.78919 0.79546 0.80985 0.81226 0.82792 0.82981 0.84199 0.84479 0.85584 0.86476 0.87858 0.88542 0.89946 0.90035 0.91526 0.92558 0.93229 0.94144 0.95525 0.95655 0.96426 0.97550 0.98116 1.00704 1.00829 1.03273 1.03764 1.04104 1.06350 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13230 0.85933 0.94814 0.90510 1.05550 1.14819 1.23963 0.20549 0.29902 0.44601 1.13255 0.85914 0.97447 0.88014 1.25967 1.10835 0.98971 0.40175 0.27240 0.37320 1.13243 0.85928 0.96122 0.87332 1.18856 1.12316 1.08952 0.43641 0.35062 0.28239 1.13252 0.85920 0.97117 0.86344 1.21992 1.11067 1.04531 0.40058 0.29326 0.39688 1.13234 0.85946 0.94754 0.89216 1.14658 1.08852 1.21529 0.39041 0.33833 0.46279 1.13231 0.85943 0.95052 0.88329 1.23548 1.13666 1.08764 0.42825 0.37484 0.30863 1.13256 0.85911 0.98146 0.85299 1.10942 1.19269 1.06794 0.25897 0.37345 0.37562 1.13251 0.85918 0.97185 0.86381 1.11359 1.06384 1.20304 0.25445 0.40433 0.39867 1.15966 0.83034 0.87056 0.79568 0.98316 1.08757 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0.19188 1.17434 0.81408 0.75131 0.56398 0.90385 0.95437 0.77533 0.07321 0.12346 0.23291 1.17438 0.81397 0.75459 0.58830 0.92012 0.96068 0.73056 0.08393 0.10668 0.21316 1.17451 0.81387 0.78424 0.31292 0.81678 0.84729 0.82314 0.13074 0.08953 0.03133 1.17441 0.81412 0.75690 0.54635 0.95273 0.91028 0.74024 0.14446 -0.06427 0.23757 1.17449 0.81390 0.78622 0.24372 0.86080 0.88773 0.75320 0.07525 0.06813 0.17159 1.17421 0.81419 0.73171 0.67198 0.80261 0.90639 0.97169 0.03830 0.13884 0.22141 1.17425 0.81426 0.73623 0.64294 0.85322 0.84721 0.96624 0.06310 0.07879 0.20254 1.17474 0.81396 0.81726 0.22212 0.90371 0.76625 0.73558 0.08677 0.07200 0.15860 1.17468 0.81393 0.80994 0.26330 0.90565 0.73848 0.77757 0.10373 0.15290 0.09390 0.50456 0.20588 0.50935 0.22111 0.50557 0.20352 0.51365 0.24030 0.49056 0.17137 0.47098 0.11314 0.47577 0.17198 0.46488 0.13394 0.50386 0.22892 0.48674 0.16725 0.50888 0.24257 0.50132 0.23010 0.46660 0.13576 0.44463 0.14440 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.238713 -0.251370 -0.296905 -0.292942 -0.473428 -0.397042 -0.204210 -0.265260 -0.125582 -0.351037 -0.672807 -0.402296 -0.050960 0.062290 0.323109 0.100094 0.251582 0.118595 0.159206 -0.551582 0.037384 -0.366826 -0.346374 0.175641 -0.212793 0.164977 -0.471342 -0.378782 0.249027 0.165928 0.289558 0.269543 0.290909 0.246054 0.338066 0.415884 0.352252 0.401180 0.267222 0.346012 0.248553 0.268582 0.397636 0.410967 0.00000 3.96829312e-01 1.99138019e+00 -1.01774638e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0086 5.0616 -2.5869 5.7731 -151.0657 -205.5108 -170.7903 0.9442 -2.0858 0.8114 24.7232 -29.7219 4.9986 0.9442 -2.0858 0.8114 -99.6877 -37.7532 19.9582 -3.6715 185.6195 21.2608 25.5554 5.9911 15.7124 3.8874 -8605.0754 -7065.7245 -421.5355 327.8707 153.1326 -522.4142 -44.9544 -69.6652 -2.2415 -2822.1287 -1607.2412 -1119.9847 7.7095 5.8837 -74.7241 0 -1513.3522532 5.997E-9 4.783E-5 18.3811151,-22.0974798,3.7163647,0.7019781,-1.550773,0.6032196 C01 [X(C18H14N4O8)] 0.3968293 1.9913802 -1.0177464 @ -0.000032322 0.000010520 -0.000018625 -0.000036087 -0.000063297 -0.000029315 0.000017420 -0.000092906 0.000126921 0.000049669 0.000062320 0.000001727 -0.000001568 -0.000080151 -0.000033255 -0.000049129 0.000027861 0.000049850 0.000082540 -0.000049740 -0.000010372 0.000113387 0.000023207 -0.000064622 0.000042152 -0.000003784 -0.000019171 -0.000025902 0.000099608 0.000034449 0.000011276 0.000025464 0.000000417 0.000003985 0.000138190 0.000011215 -0.000052908 -0.000029410 0.000011131 -0.000000691 -0.000011392 -0.000010955 0.000044086 0.000022629 0.000012197 0.000004605 0.000022431 -0.000011739 -0.000005943 0.000001609 0.000009988 -0.000011246 0.000012542 0.000023254 -0.000008151 -0.000028635 -0.000033586 -0.000014555 -0.000027845 -0.000009440 0.000058330 0.000073402 0.000060556 0.000015464 0.000003298 -0.000002177 0.000031121 -0.000038478 0.000000440 -0.000002437 0.000052335 -0.000138724 -0.000011653 0.000004191 0.000002025 -0.000102071 -0.000049942 -0.000002808 0.000074175 -0.000105767 -0.000044288 0.000104250 -0.000126451 -0.000002742 -0.000138407 0.000147753 0.000060146 -0.000136175 -0.000017123 0.000012701 -0.000005035 0.000002046 0.000000709 -0.000006373 -0.000003500 0.000000327 -0.000018990 0.000018149 0.000002837 -0.000000218 0.000000041 -0.000003173 -0.000013175 -0.000009409 0.000000973 -0.000005015 0.000011711 -0.000003463 0.000004350 -0.000021341 0.000012752 0.000004439 -0.000080091 -0.000010610 -0.000001265 0.000024158 -0.000004204 -0.000012026 0.000000006 0.000031785 0.000027328 0.000009501 0.000007237 -0.000048005 0.000042910 -0.000010341 -0.000000276 0.000007151 -0.000001256 0.000051045 -0.000003771 -0.000008770 400.21459999999973 AuxInfo=1/0/N:25,23,22,20,28,27,18,21,17,15,30,29,16,19,14,13,26,24,11,12,10,9,2,6,8,5,7,4,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.1,25.1,27.1,28.1,29.1/rA:44OO1O1O1OOO1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9;s9;s1s13;s13;s1s14;s14;s11s16;s15;s2s19s20;s17;s18;s3s10s16;s22s23;s4s12s18;s10;s12;s5s7s27;s6s8s28;s20;s22;s23;s25;s10;s11;s11;s12;s27;s27;s28;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000249125 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H14N4O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 400.21459999999973 0 1 AuxInfo=1/0/N:25,23,22,20,28,27,18,21,17,15,30,29,16,19,14,13,26,24,11,12,10,9,2,6,8,5,7,4,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.1,25.1,27.1,28.1,29.1/rA:44OO1O1O1OOO1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9;s9;s1s13;s13;s1s14;s14;s11s16;s15;s2s19s20;s17;s18;s3s10s16;s22s23;s4s12s18;s10;s12;s5s7s27;s6s8s28;s20;s22;s23;s25;s10;s11;s11;s12;s27;s27;s28;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13366.inp" -scrdir="/scratch/" chk=000249125-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000223 0.000078 0.065704 0.018832 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.231068e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2930.0389648089 328 776 328 107 107 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.21459999999973 AuxInfo=1/0/N:25,23,22,20,28,27,18,21,17,15,30,29,16,19,14,13,26,24,11,12,10,9,2,6,8,5,7,4,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.1,25.1,27.1,28.1,29.1/rA:44OO1O1O1OOO1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9;s9;s1s13;s13;s1s14;s14;s11s16;s15;s2s19s20;s17;s18;s3s10s16;s22s23;s4s12s18;s10;s12;s5s7s27;s6s8s28;s20;s22;s23;s25;s10;s11;s11;s12;s27;s27;s28;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.783877 0.000000 5.613372 5.721325 0.000000 6.173065 9.892877 6.232787 0.000000 7.849058 5.627859 3.516326 9.405514 0.000000 6.584684 8.092489 2.627273 4.553849 5.760542 0.000000 9.488688 7.886312 4.456061 9.654758 2.320820 5.823380 0.000000 7.608602 8.619085 3.318244 5.306834 5.240830 2.327505 4.636854 0.000000 2.845585 5.557012 3.354176 4.341710 6.151328 3.933449 7.297394 4.779614 0.000000 5.934946 5.366586 2.322967 6.992123 2.714891 4.259299 3.696646 3.616764 3.844758 0.000000 5.576009 2.665325 3.706213 9.015790 2.982427 6.303059 5.228797 6.480874 4.892497 3.132199 0.000000 5.297973 8.106749 4.043427 2.331078 7.084594 2.805908 7.396498 3.352607 2.712620 4.679855 6.878740 0.000000 2.471482 4.206868 3.252310 5.690050 5.518293 4.657105 7.034779 5.431061 1.351045 3.527711 3.750942 3.977907 0.000000 2.456130 6.359060 4.661870 3.771016 7.553318 4.749938 8.668907 5.754063 1.404453 5.214143 6.126003 2.947175 2.385387 0.000000 1.393337 3.638371 4.589647 6.537924 6.518538 6.027175 8.265200 6.910742 2.468918 4.784854 4.183011 5.174509 1.483024 2.818566 0.000000 3.760483 3.691234 2.453204 6.599652 4.107232 4.559632 5.773968 5.043222 2.435867 2.430627 2.460998 4.563262 1.438851 3.719946 2.494719 0.000000 1.407556 6.041393 5.653575 4.886633 8.312641 6.049413 9.682159 7.125256 2.463274 6.126905 6.419539 4.371129 2.807309 1.431465 2.427273 4.244891 0.000000 3.749404 7.789654 5.375215 2.437362 8.467322 4.726982 9.282245 5.718594 2.491799 6.025632 7.382080 2.443953 3.717462 1.442157 4.259113 4.927484 2.453314 0.000000 4.221784 2.409146 3.400156 7.972604 3.929600 5.794120 5.981495 6.210867 3.708635 3.086600 1.361886 5.969143 2.468019 4.852604 2.828578 1.407483 5.065816 6.167741 0.000000 2.371572 2.413633 5.188643 7.908149 6.455194 7.019187 8.449542 7.819166 3.739777 5.186074 3.711954 6.447733 2.524633 4.195634 1.377638 2.912499 3.667289 5.635363 2.526451 0.000000 3.704676 1.282011 4.754915 8.611059 5.311140 6.983908 7.447805 7.580545 4.276788 4.529471 2.403238 6.850294 2.927102 5.095138 2.444723 2.553682 4.871495 6.519555 1.517772 1.444396 0.000000 2.391039 7.174374 6.977737 5.096279 9.714884 7.090312 11.046160 8.230636 3.768513 7.492635 7.781157 5.196503 4.210363 2.499250 3.678453 5.647147 1.403562 2.871778 6.421315 4.761228 6.081509 0.000000 4.186175 8.683663 6.739897 2.795343 9.839346 5.986213 10.691371 7.037048 3.756932 7.398064 8.580438 3.696772 4.840773 2.456063 5.052277 6.159124 2.779058 1.409616 7.306901 6.381126 7.450843 2.448383 0.000000 5.046507 4.905039 1.271173 6.411032 3.224012 3.547468 4.487149 3.727996 2.952517 1.383107 2.908210 4.153399 2.578680 4.355195 3.905358 1.510705 5.238854 5.257197 2.497597 4.419237 3.916687 6.621553 6.621371 0.000000 3.676191 8.430171 7.439463 4.209452 10.402870 7.051389 11.498037 8.180588 4.261628 8.042241 8.764381 4.910366 5.048700 2.857771 4.835454 6.468656 2.409455 2.471442 7.425979 6.032374 7.278206 1.407780 1.416189 7.210678 0.000000 5.085962 8.629216 5.154991 1.274434 8.304678 3.876581 8.744518 4.685666 3.073636 5.861468 7.765426 1.370175 4.423998 2.634602 5.326707 5.337585 3.897252 1.521123 6.704685 6.686676 7.348039 4.387259 2.480449 5.230276 3.815011 0.000000 7.329169 6.619765 2.852807 7.519001 2.463333 4.317486 2.460841 3.104374 5.021449 1.460780 4.148978 5.213001 4.892509 6.363694 6.209709 3.813518 7.409950 6.974729 4.400026 6.619976 5.885531 8.748435 8.373730 2.496036 9.167725 6.525383 0.000000 6.708790 9.095476 4.286712 2.866532 7.134395 2.397182 6.989121 2.467139 3.999390 4.958832 7.518922 1.468608 5.141303 4.400714 6.458861 5.426414 5.827693 3.831656 6.812406 7.661898 7.883078 6.639846 4.962235 4.631043 6.261050 2.485364 5.073164 0.000000 8.277199 6.737266 3.481612 8.880657 1.417597 5.214739 1.242739 4.226870 6.181209 2.522344 4.088544 6.570106 5.837099 7.569814 7.039466 4.553152 8.522444 8.280995 4.763609 7.217138 6.239761 9.899396 9.684745 3.325419 10.416790 7.880871 1.526224 6.375541 0.000000 6.937150 8.522645 3.179119 4.265256 5.866383 1.378284 5.618051 1.257875 4.112466 4.046747 6.634117 2.398123 4.959276 4.918244 6.398578 4.855053 6.316932 4.746385 6.146808 7.436789 7.395215 7.339560 6.026624 3.743838 7.202899 3.662661 3.928053 1.524899 5.068745 0.000000 2.606222 2.699645 6.255998 8.602379 7.440635 8.019618 9.489931 8.882413 4.622624 6.256618 4.589488 7.328716 3.515195 4.834423 2.155070 4.004956 4.011346 6.237871 3.523607 1.092459 2.191963 4.853922 6.790137 5.511318 6.219898 7.425907 7.693285 8.604239 8.260474 8.459917 0.000000 2.589509 7.196361 7.759321 6.166295 10.332749 8.064565 11.808038 9.229090 4.625911 8.223262 8.164231 6.266543 4.825703 3.475082 3.981369 6.226338 2.162760 3.964855 6.807678 4.817013 6.227638 1.093504 3.455467 7.347312 2.198363 5.480725 9.542249 7.716050 10.630132 8.363831 4.660076 0.000000 5.280693 9.738460 7.390809 2.364153 10.560911 6.277660 11.229815 7.271212 4.623966 8.088918 9.505748 3.943889 5.801381 3.430385 6.117998 7.057378 3.873417 2.137196 8.266997 7.458956 8.493603 3.448092 1.094682 7.365251 2.195238 2.586853 8.941890 4.989953 10.291131 6.228307 7.884190 4.377555 0.000000 4.558321 9.341973 8.515883 4.823865 11.495808 8.022161 12.582922 9.169537 5.355833 9.129667 9.811503 5.853177 6.118153 3.951901 5.804584 7.545234 3.406567 3.454825 8.464405 6.929765 8.231486 2.170504 2.179565 8.304541 1.094209 4.659607 10.247418 7.141311 11.507280 8.167016 7.001316 2.539907 2.532895 0.000000 5.772527 5.016250 3.217777 7.343105 3.136941 5.130821 4.267957 4.395111 4.005257 1.022057 3.037306 5.105670 3.548758 5.299145 4.621139 2.528269 6.070612 6.196399 2.957046 4.908129 4.241496 7.416621 7.507912 2.068764 8.045347 6.184085 2.154374 5.537585 3.108844 4.822005 5.925052 8.078024 8.247894 9.115693 0.000000 6.274561 3.686721 3.318825 9.013969 1.955026 5.920904 4.213007 5.891374 5.143759 2.626107 1.028652 6.777466 4.185024 6.475346 4.891774 2.764391 6.964942 7.617102 2.114245 4.613097 3.385028 8.357035 8.897087 2.638834 9.230268 7.801028 3.361943 7.224395 3.100769 6.192125 5.548480 8.838991 9.754040 10.302912 2.725951 0.000000 5.999999 2.165499 4.689790 9.934558 3.604622 7.292418 5.908147 7.500094 5.720636 4.108563 1.027008 7.843987 4.488203 6.871028 4.636204 3.336509 6.996500 8.188464 2.021875 3.870632 2.433213 8.308569 9.323038 3.930192 9.387108 8.673959 5.066176 8.529643 4.845656 7.657821 4.562692 8.575452 10.288595 10.402873 3.905573 1.791914 0.000000 4.578276 7.075259 3.243046 3.222686 6.260680 2.718217 6.823507 3.323792 1.811918 3.832802 5.857032 1.042375 2.988834 2.454861 4.270859 3.522102 3.864328 2.512985 4.927324 5.492486 5.825438 4.909746 3.909051 3.205309 4.913907 2.050474 4.564353 2.195309 5.889164 2.519891 6.417817 5.922459 4.410280 5.945974 4.235994 5.802672 6.812725 0.000000 7.856755 7.226358 3.858746 7.778212 3.188856 5.025229 2.757219 3.383230 5.558711 2.110996 4.858716 5.546011 5.508715 6.828705 6.793422 4.531441 7.888077 7.355964 5.101615 7.217678 6.517949 9.184825 8.723818 3.362017 9.549553 6.844923 1.104167 5.335826 2.137145 4.363103 8.265090 9.989260 9.242660 10.608171 2.390798 4.118406 5.716581 4.993619 0.000000 7.495768 7.310302 2.601990 6.897248 3.200656 3.435967 2.765293 2.102846 4.941919 2.112953 4.883309 4.646517 5.062160 6.222286 6.482509 4.160651 7.399579 6.648115 4.977938 7.063184 6.469419 8.690458 8.050730 2.690209 8.967970 6.004453 1.108450 4.273651 2.145980 2.995229 8.153762 9.560445 8.520574 10.032629 2.976423 4.123900 5.850885 4.146879 1.763087 0.000000 7.315345 9.641877 4.988154 3.228840 7.463085 3.330956 7.108460 2.602393 4.636418 5.215598 8.009409 2.144655 5.757070 5.014677 7.069246 5.993959 6.423463 4.390120 7.353917 8.255186 8.447566 7.193968 5.439995 5.162930 6.758694 3.025722 5.196920 1.103806 6.570291 2.153424 9.197051 8.269719 5.380998 7.597952 5.686444 7.673276 9.020554 2.856751 5.229132 4.445570 0.000000 7.243949 9.892103 4.987982 2.585498 7.997332 2.685409 7.793750 3.234352 4.679270 5.954328 8.381567 2.107557 5.876033 4.871727 7.121092 6.257610 6.253059 4.079838 7.646379 8.365596 8.666053 6.912950 5.014620 5.501182 6.369173 2.632632 6.031344 1.105525 7.247238 2.191379 9.267969 7.997141 4.857377 7.154984 6.581696 8.098874 9.385058 2.971143 6.346151 5.153762 1.791092 0.000000 8.691756 6.109226 4.293221 10.302757 0.995834 6.465513 2.378431 5.980443 7.076345 3.707397 3.564713 7.991533 6.405444 8.474739 7.342167 4.983427 9.205034 9.396103 4.665273 7.178078 5.953397 10.607076 10.766107 4.146570 11.317894 9.219668 3.311514 7.974300 1.970737 6.639001 8.119855 11.199044 11.486709 12.409263 4.109273 2.585002 3.985692 7.185714 3.962046 3.954765 8.314686 8.792796 0.000000 6.503910 7.419470 1.787316 5.405882 4.857814 1.008434 5.077242 2.487956 3.946897 3.654477 5.491174 3.459539 4.383027 4.975942 5.759841 4.013949 6.182214 5.227585 5.121816 6.598208 6.387400 7.340508 6.542594 2.883658 7.485743 4.586606 3.705221 3.228954 4.424471 1.978837 7.628337 8.249550 6.961751 8.500978 4.597275 5.052418 6.466681 3.083303 4.562314 2.910641 4.069177 3.663553 5.527716 0.000000 C18H14N4O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.21459999999973 AuxInfo=1/0/N:25,23,22,20,28,27,18,21,17,15,30,29,16,19,14,13,26,24,11,12,10,9,2,6,8,5,7,4,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,23.1,25.1,27.1,28.1,29.1/rA:44OO1O1O1OOO1O1N2NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s9;s9;s1s13;s13;s1s14;s14;s11s16;s15;s2s19s20;s17;s18;s3s10s16;s22s23;s4s12s18;s10;s12;s5s7s27;s6s8s28;s20;s22;s23;s25;s10;s11;s11;s12;s27;s27;s28;s28;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1969749 0.1301614 0.0812632 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= 21736 NPrTT= 114198 LenC2= 17837 LenP2D= 54924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.87D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 311 311 311 313 314 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1512.71589976495 -1512.70760254324 0.008297221713 -1512.73935253646 -0.031749993214 -1510.30361749040 2.435735046058 -1512.90024735136 -2.596629860966 -1511.49295403068 1.407293320681 -1513.25431456957 -1.761360538891 -1513.30126449883 -0.046949929252 -1513.33592693202 -0.034662433191 -1513.34985992388 -0.013932991861 -1513.35169877017 -0.001838846287 -1513.35223079947 -0.000532029304 -1513.35228964103 -0.000058841555 -1513.35229157638 -0.000001935350 -1513.35228552138 0.000006054994 -1513.35229819207 -0.000012670690 -1513.35227899873 0.000019193339 -1513.35230141581 -0.000022417080 -1513.35230330337 -0.000001887553 -1513.35230336845 -0.000000065088 -1513.35230337098 -0.000000002529 -1513.35230337109 -0.000000000109 -1513.35230337125 -0.000000000155 -1513.35230337126 -0.000000000015 -1513.35230337 24 1.506691759259e+03 -9.399873878452e+03 3.449790851013e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345862 IEndB= 345862 NGot= 939524096 MDV= 939302787 LenX= 939302787 LenY= 939194762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523324 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= 700000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 3.58D+03 4.19D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 1.61D+03 7.48D+00. 132 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 5.05D+00 1.61D-01. 132 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 4.34D-03 3.45D-03. 125 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 1.50D-06 8.41D-05. 32 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 1.51D-10 6.64D-07. 3 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 1.49D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 688 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 451.294 66.673 327.888 3.064 10.835 124.789 1282.584 450.326 835.278 10.789 32.818 241.725 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9389.100S Sun Feb 4 05:08:49 2018 -18.87024 -18.85197 -18.80172 -18.79633 -18.77618 -18.77179 -18.77105 -18.73113 -14.07089 -14.04885 -14.04867 -14.01904 -10.07374 -10.04663 -10.04113 -10.02403 -10.01064 -10.01037 -10.00450 -10.00287 -10.00074 -9.98705 -9.97922 -9.95076 -9.94787 -9.94689 -9.94314 -9.94088 -9.93682 -9.92915 -1.05749 -1.05249 -1.01412 -0.98837 -0.97408 -0.96562 -0.94413 -0.93415 -0.90446 -0.89032 -0.87976 -0.84417 -0.82486 -0.78563 -0.74993 -0.72679 -0.71345 -0.70597 -0.68281 -0.65126 -0.63455 -0.62204 -0.60029 -0.59561 -0.57303 -0.56424 -0.55061 -0.54721 -0.53671 -0.52387 -0.51749 -0.50066 -0.48975 -0.48159 -0.46696 -0.46005 -0.45363 -0.45060 -0.44809 -0.44357 -0.43967 -0.43146 -0.42768 -0.42197 -0.41369 -0.40943 -0.40060 -0.39862 -0.39442 -0.39043 -0.37853 -0.37662 -0.37177 -0.36932 -0.36550 -0.36325 -0.35787 -0.35650 -0.35134 -0.33893 -0.33425 -0.32642 -0.31741 -0.31288 -0.29005 -0.28333 -0.27339 -0.26124 -0.25683 -0.25378 -0.24812 -0.23548 -0.23164 -0.22767 -0.21579 -0.21486 -0.20746 -0.15602 -0.08602 -0.08418 -0.08063 -0.07511 -0.06240 -0.04937 -0.02135 -0.00067 0.00610 0.01964 0.02666 0.06147 0.07064 0.07286 0.08172 0.08911 0.09195 0.10139 0.10476 0.11392 0.11890 0.12239 0.12543 0.13183 0.13616 0.14007 0.14517 0.15044 0.15345 0.15729 0.16419 0.17015 0.17605 0.18277 0.18542 0.19081 0.19701 0.20362 0.20776 0.20985 0.21571 0.21973 0.22470 0.23406 0.23964 0.24253 0.24801 0.25257 0.25768 0.26686 0.27057 0.27139 0.27774 0.28055 0.28608 0.28985 0.29117 0.30590 0.31086 0.31355 0.31558 0.32018 0.32299 0.33041 0.33338 0.33685 0.34092 0.34148 0.34882 0.35367 0.35611 0.36194 0.36442 0.37014 0.37101 0.38227 0.38331 0.38694 0.39365 0.39894 0.40420 0.40795 0.41333 0.42158 0.43081 0.43244 0.44253 0.44672 0.45220 0.46199 0.46490 0.46727 0.47595 0.48198 0.49278 0.50634 0.51178 0.51320 0.52314 0.53781 0.54623 0.54998 0.55933 0.56741 0.57561 0.57977 0.59119 0.59621 0.60286 0.60955 0.61398 0.62003 0.63180 0.64360 0.65475 0.66322 0.67148 0.67255 0.68511 0.69947 0.70069 0.71539 0.72436 0.73234 0.75351 0.75561 0.76193 0.76945 0.78663 0.78919 0.79547 0.80985 0.81226 0.82793 0.82980 0.84199 0.84477 0.85585 0.86476 0.87858 0.88543 0.89946 0.90037 0.91527 0.92558 0.93230 0.94145 0.95525 0.95657 0.96427 0.97551 0.98119 1.00705 1.00828 1.03276 1.03764 1.04101 1.06352 1.08082 1.09074 1.11433 1.11886 1.12515 1.14625 1.15254 1.16173 1.17442 1.19451 1.19705 1.23877 1.24864 1.26243 1.27377 1.28481 1.32383 1.36302 1.36788 1.42194 1.43287 1.44714 1.47530 1.51996 1.55600 1.64050 1.66278 1.67883 1.69790 1.71780 1.75673 1.76845 22.23697 22.30016 22.34670 22.39743 22.49280 22.51334 22.53148 22.55679 22.56421 22.57109 22.58143 22.59047 22.60664 22.64617 22.66868 22.68095 22.75534 22.76424 31.43740 31.48400 31.52033 31.53926 41.40691 41.48614 41.48952 41.49780 41.52813 41.54366 41.55038 41.57075 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.238667 -0.251367 -0.296734 -0.292930 -0.473464 -0.397020 -0.204205 -0.265164 -0.125372 -0.350821 -0.672842 -0.402438 -0.051471 0.062353 0.323028 0.100415 0.251378 0.118761 0.159283 -0.551499 0.037386 -0.366759 -0.346467 0.175112 -0.212825 0.164880 -0.471421 -0.378663 0.249073 0.165787 0.289557 0.269528 0.290938 0.246059 0.338065 0.415875 0.352258 0.401293 0.267213 0.346159 0.248547 0.268561 0.397641 0.410979 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O O O O N N N N C C C C C C C C C C C C C C C C C C -0.238667 -0.251367 -0.296734 -0.292930 -0.075822 0.013960 -0.204205 -0.265164 -0.125372 -0.012756 0.095291 -0.001145 -0.051471 0.062353 0.323028 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