Gaussian 09 GINC-KIMIK2034 CBGUSER 000133070 EM64L-G09RevD.01 9-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 276.2047999999998 0 1 AuxInfo=1/0/N:13,22,20,21,18,19,15,16,14,17,6,10,7,8,12,11,9,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:38O1O1NNCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s5;s1s3s7;s5;s2s4s7;s4s8;s3;s8;s10;s10;s12;s14;s17s18;s15;s16;s20s21;s6;s6;s7;s13;s13;s13;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8689.inp" -scrdir="/scratch/" chk=000133070.chk nprocshared=4 mem=7GB #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 000133070 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 16 16 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 1 1 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 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 0 0 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 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 (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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 9 11 5 9 13 11 12 29 6 8 10 7 23 24 9 11 25 12 14 15 16 17 26 27 28 18 30 20 31 21 32 19 33 19 34 35 22 36 22 37 38 1.2223 1.2369 1.4768 1.3992 1.4536 1.3704 1.4188 1.0182 1.5401 1.5403 1.4996 1.5128 1.0997 1.097 1.5082 1.5 1.0966 1.4122 1.4201 1.3909 1.3908 1.4145 1.0917 1.0926 1.095 1.3939 1.0877 1.3949 1.0858 1.3948 1.0842 1.3923 1.0896 1.3819 1.0857 1.0855 1.3947 1.0862 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 9 11 11 12 3 3 3 6 6 8 5 5 5 7 7 23 6 6 6 9 9 11 5 5 12 1 1 3 5 5 15 2 2 4 4 4 8 3 3 3 26 26 27 8 8 18 10 10 20 10 10 21 12 12 19 14 14 19 17 17 18 15 15 22 16 16 22 20 20 21 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 13 13 12 29 29 6 8 10 8 10 10 7 23 24 23 24 24 9 11 25 11 25 25 12 14 14 3 7 7 15 16 16 4 7 7 8 17 17 26 27 28 27 28 28 18 30 30 20 31 31 21 32 32 19 33 33 19 34 34 18 35 35 22 36 36 22 37 37 21 38 38 111.9571 124.0228 124.0202 133.6064 112.4791 113.8403 101.7487 107.3908 112.9933 111.9958 107.0923 114.8976 103.5551 111.3994 113.372 107.7823 114.2624 106.4405 104.7221 111.6412 109.3106 114.148 108.6899 108.2097 125.1557 117.3866 117.3581 128.1385 124.7557 107.0767 119.7136 119.714 120.5723 120.3616 119.0213 120.6015 128.0117 113.085 118.8669 111.7517 109.8738 108.007 111.5367 108.6854 106.7903 122.5648 121.6811 115.6525 119.7161 123.1131 116.953 119.7147 122.962 117.1316 122.1452 120.3025 117.5313 119.4785 120.1693 120.3461 119.3503 120.2217 120.4055 119.9956 120.0343 119.9579 119.9999 120.0384 119.9505 120.0015 120.0013 119.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 13 13 13 5 5 13 13 5 5 5 9 9 9 12 12 29 29 11 11 29 29 3 3 3 8 8 8 10 10 10 3 3 6 6 10 10 3 3 6 6 8 8 5 5 5 23 23 23 24 24 24 6 6 11 11 25 25 6 6 9 9 25 25 5 5 14 14 5 5 12 12 5 5 16 16 5 5 15 15 4 4 8 8 8 8 30 30 10 10 31 31 10 10 32 32 12 12 33 33 14 14 34 34 15 15 36 36 16 16 37 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 5 5 5 5 5 5 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 6 8 10 6 8 10 1 7 1 7 26 27 28 26 27 28 2 7 2 7 8 17 8 17 7 23 24 7 23 24 7 23 24 12 14 12 14 12 14 15 16 15 16 15 16 9 11 25 9 11 25 9 11 25 1 3 1 3 1 3 2 4 2 4 2 4 4 17 4 17 18 30 18 30 20 31 20 31 21 32 21 32 19 33 19 33 19 34 19 34 22 36 22 36 22 37 22 37 18 35 18 35 17 35 17 35 21 38 21 38 20 38 20 38 -23.5498 94.2262 -138.029 156.4409 -85.7831 41.9617 -173.0972 4.9936 6.9121 -174.9971 16.4797 -107.8876 135.9776 -163.5307 72.102 -44.0328 175.6549 -2.8905 -0.9354 -179.4809 4.5548 -173.1988 -178.8897 3.3566 32.1286 -83.4592 156.5076 -82.2812 162.131 42.0978 150.9035 35.3157 -84.7175 -81.0511 95.2141 29.8429 -153.8919 152.3189 -31.4159 -153.7089 26.3178 95.0744 -84.8988 -30.005 150.0217 -30.0798 93.9283 -146.3847 88.0504 -147.9415 -28.2544 -153.878 -29.8699 89.8171 -165.5283 16.2994 72.0816 -106.0907 -48.7951 133.0326 136.6264 -44.8088 -104.8512 73.7135 16.292 -165.1433 4.2448 -178.1149 -172.0213 5.6189 178.6068 -5.2171 -4.8309 171.3452 -179.9711 -5.5017 0.0019 174.4714 179.9792 5.1589 0.0062 -174.8141 174.9436 -3.3456 -3.0355 178.6753 1.1184 -179.7798 -175.2721 3.8297 -0.0111 178.7164 -174.8153 3.9123 -0.005 -178.7868 175.1125 -3.6693 -0.7723 -179.0537 177.5621 -0.7194 1.7397 -179.982 -177.3604 0.9178 0.0123 179.4354 -178.7163 0.7069 -0.0042 -179.4274 178.7787 -0.6445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 12377 LenP2D= 40850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.13D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00338 0.00652 0.00978 0.01231 0.01286 0.01454 0.01679 0.01716 0.01858 0.01894 0.01926 0.02023 0.02047 0.02121 0.02139 0.02155 0.02157 0.02172 0.02197 0.02210 0.02249 0.02261 0.02284 0.02316 0.02541 0.02787 0.04328 0.04674 0.05122 0.05370 0.05848 0.06341 0.07027 0.07385 0.07767 0.07784 0.08759 0.10067 0.10772 0.14620 0.15450 0.15754 0.15952 0.15987 0.15996 0.15999 0.16001 0.16004 0.16039 0.16119 0.16219 0.16511 0.18413 0.20052 0.21221 0.21935 0.21963 0.22009 0.22482 0.22710 0.23221 0.23573 0.24131 0.24767 0.25351 0.25669 0.26188 0.28113 0.29699 0.31335 0.31825 0.33404 0.33720 0.34020 0.34056 0.34323 0.34517 0.34612 0.34835 0.35032 0.35210 0.35254 0.35263 0.35288 0.35324 0.35365 0.35593 0.36501 0.38111 0.38873 0.40032 0.40622 0.41636 0.42406 0.42848 0.43337 0.43942 0.44599 0.45527 0.46241 0.46462 0.46866 0.47771 0.48515 0.49485 0.86926 0.91635 RFO step: Lambda=-1.02853807D-07. 1 2 3 0.00095413 0.00000148 0.00000000 0.00000216 0.00000163 0.00000163 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 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 2.37732 2.38822 2.83622 2.63918 2.77501 2.65835 2.69747 1.94113 2.96542 2.92243 2.91099 2.90684 2.08199 2.08264 2.93383 2.87574 2.07823 2.70912 2.68453 2.68165 2.67892 2.69680 2.09128 2.08395 2.08291 2.66001 2.06828 2.66832 2.07020 2.66917 2.07048 2.65309 2.07442 2.66881 2.06810 2.06921 2.67146 2.07062 2.67065 2.07060 2.07017 1.97759 2.14502 2.11135 2.38950 1.91054 1.97883 1.76295 1.87402 1.96973 1.97711 1.86274 2.00414 1.83181 1.89391 1.94658 1.91270 1.98885 1.88788 1.80674 1.95153 1.99607 1.93966 1.91195 1.85913 2.15039 2.07534 2.05124 2.19203 2.21302 1.87785 2.10415 2.10228 2.06749 2.06874 2.14441 2.06963 2.22667 1.98090 2.07559 1.93785 1.93951 1.87547 1.89631 1.89986 1.91444 2.14822 2.06138 2.07354 2.10813 2.09103 2.08401 2.10867 2.08495 2.08931 2.13029 2.07188 2.08084 2.07584 2.09866 2.10868 2.08309 2.09094 2.10904 2.09994 2.08755 2.09570 2.09977 2.08803 2.09536 2.08198 2.10063 2.10053 -0.38502 1.68958 -2.36756 3.08642 -1.12217 1.10387 -3.03421 0.08332 -0.21536 2.90217 1.03013 -1.08268 3.10596 -1.75717 2.41321 0.31866 3.05732 -0.11400 0.02653 3.13839 0.18685 -2.94825 -3.06857 0.07952 0.52789 -1.51574 2.68961 -1.47070 2.76885 0.69102 2.58988 0.54625 -1.53159 -1.32961 1.68931 0.60138 -2.66289 2.74773 -0.51654 -2.90359 0.38616 1.45859 -1.53485 -0.74793 2.54181 -0.49234 1.59706 -2.57138 1.53841 -2.65538 -0.54063 -2.62684 -0.53744 1.57730 -2.90091 0.26511 1.28477 -1.83239 -0.76486 2.40117 2.37728 -0.73322 -1.89651 1.27618 0.18499 -2.92550 -0.04398 3.09081 -3.06448 0.07030 -3.07893 0.07308 -0.05305 3.09897 -3.02000 0.11560 -0.02366 3.11194 3.02694 -0.09013 0.03044 -3.08663 3.09407 -0.02700 -0.04164 3.12047 0.00335 -3.13683 3.13445 -0.00574 0.00148 3.13994 -3.13415 0.00431 -0.01509 3.13469 3.10192 -0.03149 -0.00900 -3.13507 3.11198 -0.01410 0.02832 -3.12896 -3.11469 0.01121 0.01435 -3.13753 -3.12409 0.00721 -0.00763 -3.13892 3.12575 -0.00555 -0.00004 0.00002 0.00003 0.00002 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00005 -0.00005 -0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00000 -0.00005 0.00001 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00005 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00006 0.00000 0.00000 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 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0.00007 -0.00006 -0.00011 -0.00008 0.00009 0.00004 0.00007 -0.00039 -0.00047 -0.00025 -0.00034 -0.00037 -0.00045 0.00031 0.00026 0.00025 0.00020 0.00035 0.00029 -0.00002 0.00006 -0.00003 -0.00007 0.00001 -0.00008 0.00004 0.00012 0.00002 0.00039 -0.00004 0.00036 -0.00008 0.00051 0.00008 0.00017 0.00049 0.00028 0.00060 0.00014 0.00047 0.00005 -0.00010 0.00014 -0.00002 0.00020 -0.00005 0.00013 -0.00012 0.00012 0.00003 0.00017 0.00009 -0.00003 0.00000 -0.00010 -0.00007 -0.00020 -0.00003 -0.00007 0.00011 -0.00014 -0.00018 0.00011 0.00006 -0.00011 -0.00004 -0.00003 0.00004 -0.00004 0.00016 -0.00006 0.00014 0.00005 0.00006 -0.00012 -0.00012 0.00005 0.00004 0.00009 0.00008 -0.00003 -0.00004 -0.00010 -0.00012 0.00010 0.00012 -0.00010 -0.00009 -0.00005 0.00002 0.00007 0.00010 -0.00004 -0.00009 0.00011 0.00000 -0.00012 0.00009 -0.00005 -0.00013 0.00000 0.00001 -0.00007 0.00015 0.00001 -0.00003 0.00000 0.00014 -0.00017 -0.00003 -0.00005 -0.00001 0.00012 0.00003 -0.00001 -0.00014 0.00001 0.00014 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00013 0.00000 -0.00013 0.00001 0.00000 -0.00013 0.00004 -0.00001 -0.00015 0.00013 -0.00007 0.00008 -0.00004 0.00005 -0.00002 0.00001 -0.00007 -0.00003 -0.00006 0.00002 0.00003 0.00004 0.00000 0.00006 0.00001 0.00007 0.00007 -0.00006 -0.00015 0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00005 -0.00006 0.00008 -0.00008 -0.00001 -0.00003 -0.00002 0.00004 -0.00027 0.00030 0.00009 0.00011 0.00017 -0.00042 0.00001 -0.00002 0.00001 0.00004 -0.00016 0.00012 0.00003 0.00021 -0.00024 -0.00001 0.00003 -0.00002 0.00000 -0.00005 0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00008 -0.00009 0.00002 -0.00014 0.00012 -0.00004 -0.00008 0.00012 0.00003 0.00003 -0.00005 0.00038 0.00038 0.00030 -0.00006 -0.00007 -0.00040 -0.00040 -0.00370 -0.00386 -0.00358 -0.00330 -0.00346 -0.00318 -0.00126 -0.00167 -0.00012 -0.00052 0.00145 0.00147 0.00028 0.00030 0.00003 0.00004 0.00006 0.00003 0.00005 0.00007 0.00013 0.00014 0.00016 -0.00039 -0.00057 -0.00032 -0.00050 -0.00037 -0.00055 0.00056 0.00071 0.00043 0.00058 0.00050 0.00065 -0.00005 0.00008 -0.00005 -0.00013 0.00001 -0.00013 -0.00008 0.00005 -0.00008 0.00006 0.00007 -0.00003 -0.00002 0.00015 0.00015 0.00026 0.00068 0.00039 0.00082 0.00027 0.00069 -0.00018 -0.00020 0.00000 -0.00002 0.00030 0.00003 0.00014 -0.00013 0.00012 -0.00003 -0.00001 -0.00016 0.00003 0.00014 0.00017 0.00027 -0.00009 0.00016 -0.00007 0.00018 -0.00015 -0.00006 0.00011 0.00021 -0.00011 -0.00012 0.00004 0.00003 -0.00021 0.00003 -0.00031 -0.00007 0.00005 0.00011 -0.00019 -0.00014 0.00006 0.00000 -0.00004 -0.00009 0.00007 0.00012 0.00008 0.00013 0.00008 0.00004 -0.00015 -0.00020 2.37726 2.38824 2.83629 2.63928 2.77497 2.65826 2.69759 1.94113 2.96531 2.92251 2.91094 2.90672 2.08198 2.08265 2.93375 2.87589 2.07824 2.70909 2.68453 2.68180 2.67875 2.69677 2.09123 2.08393 2.08302 2.66004 2.06827 2.66818 2.07021 2.66931 2.07047 2.65312 2.07442 2.66879 2.06810 2.06921 2.67159 2.07063 2.67052 2.07061 2.07016 1.97745 2.14506 2.11134 2.38935 1.91067 1.97877 1.76304 1.87398 1.96978 1.97709 1.86275 2.00407 1.83178 1.89386 1.94660 1.91273 1.98889 1.88789 1.80680 1.95155 1.99613 1.93973 1.91189 1.85898 2.15042 2.07532 2.05121 2.19201 2.21305 1.87785 2.10414 2.10233 2.06743 2.06882 2.14433 2.06962 2.22664 1.98089 2.07564 1.93759 1.93981 1.87556 1.89642 1.90003 1.91402 2.14823 2.06136 2.07354 2.10817 2.09088 2.08412 2.10870 2.08517 2.08906 2.13027 2.07191 2.08082 2.07584 2.09862 2.10873 2.08308 2.09093 2.10906 2.09995 2.08763 2.09561 2.09979 2.08789 2.09548 2.08194 2.10055 2.10065 -0.38499 1.68960 -2.36762 3.08680 -1.12179 1.10418 -3.03427 0.08326 -0.21576 2.90177 1.02643 -1.08654 3.10237 -1.76046 2.40975 0.31548 3.05606 -0.11567 0.02642 3.13787 0.18830 -2.94677 -3.06829 0.07983 0.52792 -1.51570 2.68967 -1.47066 2.76890 0.69108 2.59001 0.54638 -1.53143 -1.33000 1.68874 0.60106 -2.66339 2.74736 -0.51709 -2.90302 0.38687 1.45903 -1.53427 -0.74743 2.54246 -0.49239 1.59714 -2.57143 1.53828 -2.65537 -0.54076 -2.62692 -0.53739 1.57723 -2.90085 0.26518 1.28474 -1.83241 -0.76471 2.40131 2.37754 -0.73253 -1.89612 1.27700 0.18527 -2.92481 -0.04415 3.09061 -3.06448 0.07028 -3.07863 0.07312 -0.05291 3.09884 -3.01989 0.11557 -0.02368 3.11178 3.02697 -0.08999 0.03061 -3.08636 3.09398 -0.02685 -0.04171 3.12065 0.00319 -3.13690 3.13456 -0.00553 0.00137 3.13982 -3.13411 0.00435 -0.01530 3.13472 3.10161 -0.03156 -0.00894 -3.13496 3.11178 -0.01423 0.02837 -3.12896 -3.11473 0.01112 0.01443 -3.13741 -3.12401 0.00733 -0.00754 -3.13889 3.12560 -0.00575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000014 0.006124 0.000954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.977867e-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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 9 11 5 9 13 11 12 29 6 8 10 7 23 24 9 11 25 12 14 15 16 17 26 27 28 18 30 20 31 21 32 19 33 19 34 35 22 36 22 37 38 1.258 1.2638 1.5009 1.3966 1.4685 1.4067 1.4274 1.0272 1.5692 1.5465 1.5404 1.5382 1.1017 1.1021 1.5525 1.5218 1.0998 1.4336 1.4206 1.4191 1.4176 1.4271 1.1067 1.1028 1.1022 1.4076 1.0945 1.412 1.0955 1.4125 1.0956 1.404 1.0977 1.4123 1.0944 1.095 1.4137 1.0957 1.4132 1.0957 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 9 11 11 12 3 3 3 6 6 8 5 5 5 7 7 23 6 6 6 9 9 11 5 5 12 1 1 3 5 5 15 2 2 4 4 4 8 3 3 3 26 26 27 8 8 18 10 10 20 10 10 21 12 12 19 14 14 19 17 17 18 15 15 22 16 16 22 20 20 21 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 13 13 12 29 29 6 8 10 8 10 10 7 23 24 23 24 24 9 11 25 11 25 25 12 14 14 3 7 7 15 16 16 4 7 7 8 17 17 26 27 28 27 28 28 18 30 30 20 31 31 21 32 32 19 33 33 19 34 34 18 35 35 22 36 36 22 37 37 21 38 38 113.3075 122.9006 120.9714 136.9084 109.466 113.3788 101.0099 107.3732 112.8574 113.2802 106.7271 114.8286 104.955 108.5132 111.5306 109.5896 113.953 108.1678 103.5184 111.8146 114.3663 111.1344 109.5467 106.5202 123.2081 118.9084 117.5273 125.5941 126.7969 107.5929 120.5586 120.4518 118.4583 118.5301 122.8657 118.5809 127.5788 113.4975 118.9227 111.0307 111.1256 107.4564 108.6506 108.8537 109.6894 123.0841 118.1085 118.8048 120.7869 119.8075 119.4048 120.8177 119.459 119.7084 122.0566 118.7099 119.2233 118.9368 120.2446 120.8186 119.3525 119.8023 120.8392 120.3175 119.6077 120.0746 120.3077 119.6354 120.0553 119.2888 120.3572 120.3514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 13 13 13 5 5 13 13 5 5 5 9 9 9 12 12 29 29 11 11 29 29 3 3 3 8 8 8 10 10 10 3 3 6 6 10 10 3 3 6 6 8 8 5 5 5 23 23 23 24 24 24 6 6 11 11 25 25 6 6 9 9 25 25 5 5 14 14 5 5 12 12 5 5 16 16 5 5 15 15 4 4 8 8 8 8 30 30 10 10 31 31 10 10 32 32 12 12 33 33 14 14 34 34 15 15 36 36 16 16 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 5 5 5 5 5 5 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 6 8 10 6 8 10 1 7 1 7 26 27 28 26 27 28 2 7 2 7 8 17 8 17 7 23 24 7 23 24 7 23 24 12 14 12 14 12 14 15 16 15 16 15 16 9 11 25 9 11 25 9 11 25 1 3 1 3 1 3 2 4 2 4 2 4 4 17 4 17 18 30 18 30 20 31 20 31 21 32 21 32 19 33 19 33 19 34 19 34 22 36 22 36 22 37 22 37 18 35 18 35 17 35 17 35 21 38 21 38 20 38 20 -22.06 96.8055 -135.6514 176.8387 -64.2957 63.2474 -173.8474 4.774 -12.3392 166.2822 59.0221 -62.0328 177.9582 -100.6784 138.2667 18.2577 175.1718 -6.5317 1.5201 179.8167 10.7057 -168.922 -175.8159 4.5564 30.2461 -86.8456 154.1032 -84.2648 158.6435 39.5923 148.3893 31.2976 -87.7536 -76.1812 96.7901 34.4564 -152.5723 157.4334 -29.5953 -166.3632 22.1253 83.5713 -87.9402 -42.8535 145.635 -28.2088 91.5047 -147.3291 88.1445 -152.1419 -30.9757 -150.5069 -30.7933 90.3729 -166.21 15.1899 73.6119 -104.9882 -43.8233 137.5766 136.2079 -42.0102 -108.6623 73.1196 10.5994 -167.6187 -2.5197 177.0902 -175.5818 4.0281 -176.4099 4.1874 -3.0396 177.5577 -173.0335 6.6233 -1.3557 178.3011 173.4309 -5.1638 1.7439 -176.8509 177.2773 -1.5473 -2.3856 178.7899 0.1919 -179.7274 179.5907 -0.3286 0.0848 179.9053 -179.5733 0.2472 -0.8645 179.6045 177.7268 -1.8042 -0.5154 -179.6263 178.3032 -0.8076 1.6224 -179.2763 -178.4588 0.6426 0.8224 -179.7674 -178.9973 0.4129 -0.4369 -179.8471 179.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13245 0.85922 0.97326 0.83484 1.12667 1.06466 1.21364 0.34316 0.30580 0.33996 1.13247 0.85921 0.97289 0.84278 1.12257 1.25583 1.01891 0.26689 0.38844 0.34881 1.15920 0.83092 0.81409 0.74541 1.05078 1.05495 0.97403 0.22934 0.25564 0.10266 1.15911 0.83106 0.82644 0.73493 1.00396 0.98883 1.14859 0.18366 0.09182 0.42929 1.17430 0.81364 0.72578 0.61553 0.91431 0.85989 0.81791 0.01981 -0.08647 -0.04558 1.17422 0.81403 0.71974 0.67258 0.88855 0.90973 0.89537 0.16572 0.24139 0.15651 1.17414 0.81396 0.72794 0.59182 0.88367 0.93115 0.89439 0.02143 0.21388 0.09031 1.17430 0.81378 0.74666 0.38254 0.88851 0.89203 0.83270 -0.15052 -0.10695 0.13833 1.17446 0.81398 0.78684 0.22221 0.81627 0.80248 0.90261 0.13536 0.11199 0.10686 1.17429 0.81373 0.75220 0.38814 0.90328 0.91103 0.81812 -0.14695 -0.14441 0.14572 1.17445 0.81398 0.79288 0.22737 0.90167 0.85680 0.76214 0.10439 0.15236 0.15631 1.17432 0.81386 0.75820 0.36550 0.89505 0.88474 0.81349 -0.07936 -0.04718 0.16133 1.17419 0.81433 0.73555 0.69994 0.93488 0.96647 0.81526 0.18746 0.19819 0.11527 1.17435 0.81391 0.75342 0.55220 0.92457 0.91257 0.79321 0.20889 0.02971 0.20703 1.17431 0.81390 0.75110 0.54062 0.93945 0.90234 0.80645 0.06576 0.19594 0.21770 1.17430 0.81394 0.74973 0.53712 0.93383 0.91410 0.80446 0.02879 0.22046 0.20772 1.17430 0.81403 0.74695 0.55989 0.91992 0.90538 0.82002 0.17961 0.07643 0.24132 1.17433 0.81409 0.75092 0.52290 0.91019 0.92648 0.80861 0.04828 0.11228 0.22335 1.17437 0.81407 0.75579 0.52878 0.91234 0.93182 0.78730 0.03117 0.13070 0.18212 1.17437 0.81408 0.75430 0.52550 0.93031 0.90369 0.79430 0.00586 0.13573 0.21812 1.17437 0.81408 0.75399 0.52691 0.93466 0.90554 0.78833 0.05743 0.10466 0.20486 1.17438 0.81411 0.75501 0.53005 0.94643 0.88878 0.79097 0.14556 0.02363 0.18486 0.51575 0.20472 0.51467 0.21747 0.51042 0.18952 0.51425 0.24468 0.51663 0.24547 0.51217 0.22466 0.49445 0.17443 0.51922 0.21168 0.51943 0.19798 0.52088 0.22346 0.51874 0.25699 0.52041 0.23730 0.51979 0.23983 0.52068 0.24269 0.52071 0.24330 0.52017 0.24268 -5.2289 -4.8310 -0.4858 7.1356 -132.3665 -127.4540 -129.3743 -21.3771 -1.8990 -2.4887 -2.6349 2.2776 0.3574 -21.3771 -1.8990 -2.4887 -80.4543 -54.7010 0.7484 -32.4766 -71.4819 2.8146 -12.4606 -8.7709 -8.5469 -7.2177 -4027.3305 -2410.4963 -888.5503 -271.7164 122.8810 -139.3436 -113.8000 -5.8798 3.1278 -1127.9607 -918.7807 -598.1492 84.7069 -27.8601 -12.2653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:13,22,20,21,18,19,15,16,14,17,6,10,7,8,12,11,9,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:38O1O1NNCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s5;s1s3s7;s5;s2s4s7;s4s8;s3;s8;s10;s10;s12;s14;s17s18;s15;s16;s20s21;s6;s6;s7;s13;s13;s13;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.797426 0.000000 2.361846 4.470644 0.000000 3.978678 2.296591 3.503811 0.000000 3.628101 4.516079 1.500863 3.155756 0.000000 3.644674 3.616467 2.369530 2.932005 1.569235 0.000000 2.516476 2.449552 2.381486 2.518525 2.464651 1.538235 0.000000 4.336261 4.569224 2.455669 2.566865 1.546483 2.602379 3.232289 0.000000 1.258022 3.444684 1.396594 3.189280 2.421109 2.427540 1.552514 3.255532 0.000000 4.777832 5.930901 2.534095 4.611302 1.540431 2.495373 3.731640 2.600995 3.646368 0.000000 3.220587 1.263791 3.336402 1.406739 3.271168 2.534108 1.521775 3.339315 2.535702 4.716486 0.000000 4.419845 3.696075 3.224435 1.427441 2.622078 3.062456 3.200266 1.433604 3.494140 3.919395 2.636150 0.000000 2.904414 5.635375 1.468471 4.505906 2.608318 3.799483 3.777337 3.120763 2.493525 3.217349 4.549415 3.967200 0.000000 5.398206 5.932785 3.348007 3.804507 2.556115 3.866327 4.613083 1.420593 4.414783 2.961787 4.725847 2.440449 3.474373 0.000000 6.094010 6.676422 3.845015 5.168107 2.570890 3.271683 4.712048 3.069872 4.905873 1.419070 5.482936 4.328783 4.477310 3.085743 0.000000 4.871463 6.715401 2.889839 5.700860 2.568283 3.311646 4.320542 3.840980 3.946753 1.417621 5.565586 5.138307 3.294299 4.134066 2.437342 0.000000 5.574517 4.610666 4.469916 2.387167 3.910010 4.462051 4.577959 2.463876 4.789466 5.040714 3.774645 1.427087 4.921296 2.781760 5.229602 6.303983 0.000000 6.368152 6.542002 4.559718 4.270620 3.877383 5.054795 5.656354 2.486478 5.492442 4.351571 5.446553 2.853759 4.530946 1.407619 4.282167 5.521187 2.430930 0.000000 6.449087 5.973941 5.026024 3.708965 4.410074 5.291999 5.639037 2.866763 5.651239 5.228021 5.052716 2.476786 5.172845 2.428911 5.224890 6.476606 1.403953 1.412272 0.000000 7.218077 7.978446 4.991620 6.566623 3.870519 4.461051 5.925452 4.458624 6.077654 2.461456 6.811737 5.734376 5.477826 4.286156 1.412015 2.817674 6.576527 5.382300 6.441263 0.000000 6.220794 8.014183 4.298631 6.995330 3.869515 4.493937 5.622017 5.020540 5.334434 2.460964 6.881041 6.368129 4.558844 5.091037 2.817914 1.412466 7.459152 6.409768 7.491034 2.439367 0.000000 7.280507 8.583110 5.181452 7.373944 4.386863 4.976017 6.320666 5.277431 6.264820 2.851972 7.429708 6.625687 5.516652 5.159480 2.451025 2.450925 7.582984 6.355363 7.481540 1.413675 1.413248 0.000000 4.012649 4.368875 2.820918 4.010935 2.185006 1.101739 2.171732 3.503736 2.899975 2.492977 3.432598 4.140586 4.186429 4.614577 3.280193 2.914384 5.530731 5.898130 6.279113 4.202029 3.927892 4.483380 0.000000 4.580034 3.637223 3.323832 2.809205 2.224068 1.102083 2.226491 2.739756 3.384587 2.991812 2.659735 2.959437 4.694827 3.958049 3.308085 4.033625 4.223629 4.987762 5.087814 4.500536 5.061932 5.264700 1.784825 0.000000 2.780763 2.527893 3.220401 3.386656 3.406509 2.229682 1.099751 4.310759 2.182256 4.472082 2.115898 4.247133 4.576888 5.685527 5.447989 4.848418 5.595873 6.749450 6.708132 6.542647 6.056300 6.816219 2.423607 2.825196 0.000000 3.515058 5.781085 2.132483 4.326111 2.915818 4.249818 4.244748 2.841241 3.104511 3.636462 4.686230 3.566280 1.106656 2.916060 4.684309 4.010149 4.249269 3.722857 4.333824 5.762361 5.225395 5.994969 4.836782 4.974730 5.174423 0.000000 3.781700 6.557917 2.130688 5.377385 2.935811 4.220964 4.493970 3.610248 3.318261 2.979289 5.428115 4.706595 1.102777 3.690743 4.188179 2.720451 5.638986 4.822366 5.704375 4.955557 3.792267 4.797235 4.396328 5.112008 5.234849 1.794815 0.000000 2.441955 5.743882 2.083843 4.969161 3.489519 4.421600 4.051938 4.045856 2.547057 4.179129 4.816771 4.667807 1.102227 4.499030 5.503424 4.059864 5.605216 5.457156 5.961996 6.468938 5.292374 6.385518 4.750630 5.391295 4.686729 1.796648 1.802798 0.000000 4.691575 2.357096 4.477506 1.027202 4.167243 3.898800 3.383498 3.414249 4.069090 5.601467 1.999287 2.063102 5.383939 4.497977 6.065743 6.721276 2.433321 4.692070 3.837232 7.461660 8.005400 8.335540 4.958909 3.641982 4.107592 5.096490 6.298998 5.778386 0.000000 5.712600 6.706064 3.466307 4.711250 2.713080 4.158337 5.069028 2.163577 4.732661 2.550472 5.458640 3.428484 3.394821 1.094486 2.606765 3.529573 3.876219 2.159609 3.416648 3.588658 4.302648 4.331989 4.684518 4.372184 6.084741 2.994206 3.271688 4.479968 5.488971 0.000000 6.398830 6.425697 4.210939 4.737275 2.775453 3.364715 4.784009 2.767519 5.171582 2.181611 5.262951 3.826267 4.918056 2.744908 1.095505 3.433719 4.556162 3.729114 4.529877 2.170915 3.913306 3.438535 3.636762 3.085806 5.592877 4.930317 4.815115 5.968553 5.528617 2.572776 0.000000 4.121294 6.482824 2.499442 5.714870 2.764458 3.416971 4.056041 4.140804 3.397269 2.176658 5.401960 5.315737 2.801846 4.590808 3.431379 1.095649 6.544557 5.969595 6.831760 3.912749 2.174722 3.440384 3.009598 4.344925 4.483379 3.733401 2.277706 3.326633 6.737080 4.097394 4.341728 0.000000 6.000628 4.472137 5.258602 2.547374 4.795494 5.112811 5.007185 3.453647 5.338776 6.020385 3.911860 2.178688 5.761392 3.879428 6.220234 7.275406 1.097738 3.423282 2.163552 7.575903 8.463937 8.602054 6.207744 4.795557 5.929299 5.099589 6.569346 6.323112 2.128189 4.973859 5.504502 7.459373 0.000000 7.260167 7.633540 5.377857 5.364099 4.730510 5.999674 6.674902 3.469530 6.418630 4.949939 6.531263 3.947871 5.143914 2.175072 4.736768 6.014012 3.429559 1.094389 2.185375 5.630801 6.737388 6.573207 6.765118 5.946895 7.765969 4.292200 5.267296 6.073977 5.760991 2.486251 4.235299 6.522274 4.335454 0.000000 7.391815 6.747441 6.081001 4.553933 5.505026 6.355495 6.649693 3.961564 6.664624 6.289751 5.937187 3.461841 6.139666 3.429985 6.203717 7.532808 2.167525 2.186084 1.094979 7.357084 8.506219 8.434179 7.353855 6.094813 7.702425 5.226383 6.667822 6.878701 4.484584 4.331568 5.455399 7.897485 2.484147 2.534292 0.000000 8.206254 8.658963 5.966865 7.169952 4.740839 5.250079 6.758271 5.109303 7.032344 3.449252 7.519265 6.292851 6.460841 4.810246 2.173292 3.913313 6.986763 5.714190 6.748929 1.095726 3.435118 2.179812 5.041167 5.096313 7.379607 6.645006 5.961878 7.483134 7.993477 4.164035 2.491239 5.008235 7.956207 5.854197 7.572682 0.000000 6.593432 8.718133 4.912867 7.859308 4.739521 5.300393 6.280144 5.965880 5.860855 3.448682 7.631320 7.298116 5.030847 6.047923 3.913579 2.173988 8.418979 7.363821 8.461320 3.435056 1.095715 2.179213 4.631548 5.961715 6.599582 5.800063 4.172847 5.598674 8.881478 5.231540 5.008955 2.497443 9.416587 7.657668 9.476708 4.345069 0.000000 8.302162 9.633480 6.246212 8.451372 5.481877 6.018275 7.368087 6.345844 7.317543 3.947450 8.497053 7.693109 6.515874 6.146877 3.444797 3.444763 8.610697 7.275481 8.442725 2.182639 2.182193 1.095485 5.456991 6.266496 7.808616 6.997720 5.722790 7.351017 9.404839 5.270786 4.343107 4.345880 9.633981 7.394912 9.357506 2.516429 2.515580 0.000000 0.4114817 0.2616159 0.2013131 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= 246 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 12348 LenP2D= 40570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.49D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 248 248 248 248 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -953.812495239577 -953.629960179963 0.182535059614 -954.080767317360 -0.450807137397 -954.150776645291 -0.070009327931 -954.219328624655 -0.068551979364 -954.227502008454 -0.008173383799 -954.228694282434 -0.001192273980 -954.228833683488 -0.000139401054 -954.228853585865 -0.000019902377 -954.229022120553 -0.000168534688 -954.229022132883 -0.000000012330 -954.229022862610 -0.000000729727 -954.229023101840 -0.000000239230 -954.229023161134 -0.000000059294 -954.229023167879 -0.000000006745 -954.229023168096 -0.000000000218 -954.229023168121 -0.000000000025 -954.229023168131 -0.000000000010 -954.229023168 18 9.509058426620e+02 -5.840952060893e+03 2.126505211520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.05722101e+00 -1.90067134e+00 -1.91133351e-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 8 8 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 1 1 0.019758392 0.031288178 0.038785043 0.041057691 0.013430185 -0.016591295 0.001193925 0.011481982 -0.003450211 -0.011213971 -0.015284857 0.001077848 0.007985707 -0.003938552 -0.005614293 -0.002994283 0.002126182 -0.009909573 -0.004992864 0.003017849 -0.022437280 -0.018609711 -0.001515473 0.004066037 -0.022034855 -0.029028831 -0.012731039 0.015121767 -0.008894937 0.012437137 -0.013900236 0.014448257 0.010740687 0.009676551 -0.001138176 -0.002113234 0.016177053 0.001985408 0.006706427 0.003481486 0.001342404 0.005931692 -0.010400399 -0.008526212 -0.016042726 -0.011849032 0.013186359 -0.002603014 0.005517534 -0.005417513 0.000430021 -0.015631731 -0.002573842 0.009214848 0.015579664 -0.007795111 -0.005258148 -0.005187043 -0.005864593 -0.005979802 -0.006398017 0.007096436 0.000875695 -0.015132624 -0.002001056 0.000396675 -0.006030941 -0.001426506 0.002234942 0.000631118 -0.004312700 -0.001365028 0.009187072 0.001769621 0.001492577 -0.004311307 -0.002566596 -0.001166813 -0.008216595 0.003297666 0.003928496 0.003708357 -0.000743398 0.006891989 0.006279080 -0.000730559 -0.001559255 -0.005175880 0.005515450 -0.004408959 0.006996979 -0.002591845 0.002791760 0.007288950 0.002418387 0.004226417 0.005623556 0.002183278 -0.002494774 -0.003931111 -0.003713892 0.003254796 0.003617979 -0.005695070 -0.000361193 -0.002426983 -0.005114155 -0.003047114 -0.003685659 0.004876926 0.002054396 -0.006759619 -0.000590694 -0.000403732 0.041057691 0.010402580 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -954.255426611146 -954.255528443960 -0.000101832814 -954.255524814289 0.000003629671 -954.255529401020 -0.000004586731 -954.255611359773 -0.000081958753 -954.255611586738 -0.000000226965 -954.255611735641 -0.000000148903 -954.255611993708 -0.000000258066 -954.255612084726 -0.000000091018 -954.255612086106 -0.000000001380 -954.255612086300 -0.000000000194 -954.255612086352 -0.000000000052 -954.255612086342 0.000000000010 -954.255612086 13 9.495523999303e+02 -5.787953713728e+03 2.100788444991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.748079 -18.741881 -14.051998 -14.043490 -10.017954 -10.005879 -9.982278 -9.977934 -9.937643 -9.933028 -9.931830 -9.928949 -9.925790 -9.924882 -9.924449 -9.920930 -9.920051 -9.919808 -9.919099 -9.918560 -9.918103 -9.917961 -0.966335 -0.955507 -0.885646 -0.869274 -0.795263 -0.787285 -0.757444 -0.725370 -0.695682 -0.693389 -0.687168 -0.651890 -0.643098 -0.609067 -0.577803 -0.571716 -0.560831 -0.543750 -0.528265 -0.503436 -0.497424 -0.484950 -0.469634 -0.445587 -0.435322 -0.423082 -0.421475 -0.414423 -0.413447 -0.404339 -0.399334 -0.396496 -0.387104 -0.385199 -0.378418 -0.366522 -0.354554 -0.351825 -0.349904 -0.345454 -0.337539 -0.333549 -0.329410 -0.326885 -0.314025 -0.311541 -0.306873 -0.282908 -0.248825 -0.239612 -0.234431 -0.221238 -0.218640 -0.208031 -0.205175 -0.070117 -0.061763 -0.053689 -0.049704 -0.037134 -0.009726 0.051068 0.064111 0.071383 0.074998 0.079100 0.084572 0.093753 0.103431 0.107988 0.116970 0.119760 0.121137 0.121689 0.125866 0.130549 0.136266 0.141959 0.144063 0.153326 0.157183 0.159903 0.165404 0.174584 0.179996 0.189049 0.195778 0.199473 0.205286 0.216812 0.226812 0.228864 0.231973 0.241708 0.245251 0.253486 0.259192 0.262094 0.269680 0.273098 0.282869 0.291197 0.302583 0.307592 0.315349 0.319594 0.323716 0.329328 0.330909 0.336901 0.339618 0.348298 0.352182 0.356812 0.361503 0.364031 0.368616 0.375271 0.382556 0.388297 0.392899 0.401524 0.404795 0.409237 0.415388 0.424469 0.430470 0.436323 0.442008 0.453668 0.464848 0.467741 0.475390 0.477591 0.484919 0.491861 0.495340 0.501935 0.512708 0.528622 0.531914 0.537846 0.542927 0.560882 0.563388 0.577929 0.602262 0.609685 0.614367 0.619125 0.629774 0.644879 0.655538 0.669594 0.681299 0.686385 0.690965 0.697798 0.724077 0.735401 0.774827 0.797798 0.801031 0.825915 0.840841 0.856053 0.868028 0.886569 0.891424 0.903230 0.910947 0.920708 0.932636 0.939051 0.955294 0.961475 0.970627 0.981727 0.993843 1.004854 1.017132 1.026112 1.041076 1.063339 1.088346 1.100696 1.128234 1.141216 1.146087 1.149326 1.156902 1.181561 1.183793 1.197437 1.219668 1.232352 1.253731 1.299091 1.325516 1.354543 1.401432 1.418251 1.467977 1.505901 1.520857 1.571394 1.670131 1.739178 22.280044 22.389206 22.400812 22.524845 22.533898 22.544196 22.556781 22.564453 22.578635 22.598248 22.642633 22.660452 22.666162 22.677461 22.697964 22.750116 22.771460 22.775630 31.499031 31.554909 41.540530 41.573265 29.117200 29.117207 22.044184 22.045092 15.957091 15.956498 15.958062 15.955891 15.954064 15.953865 15.954301 15.956741 15.953876 15.955648 15.955168 15.953554 15.955498 15.955344 15.956141 15.954044 15.955216 15.954213 2.390182 2.461089 1.983444 2.082564 1.555266 1.555171 1.522735 1.595834 1.685081 1.640794 1.623616 1.588768 1.638694 1.620128 1.415837 1.488590 1.475920 1.489972 1.663994 1.311970 1.427186 1.054275 1.450140 1.302954 1.311802 1.449292 1.323387 1.348222 1.300416 1.538168 1.255683 1.305412 1.386115 1.359809 1.340096 1.624489 1.587289 1.659246 1.546550 1.345506 1.420255 1.376159 1.387323 1.375544 1.474463 1.464212 1.537038 1.531659 1.222440 1.166573 1.298698 2.019748 2.208912 2.318685 1.749905 1.823497 1.399017 1.448594 1.512908 1.980817 2.108146 1.266830 1.631062 1.588561 1.330808 1.502400 1.488373 1.255426 1.518206 1.253435 1.334678 1.477146 1.181250 1.393754 1.209137 1.408988 1.308388 1.367327 1.344470 1.972439 1.109258 1.490380 1.681965 1.607230 1.587258 1.581648 1.482157 1.214485 1.435318 1.420987 1.324324 1.257643 1.260669 1.335638 1.510033 1.622187 1.495239 1.550898 1.560370 1.552937 1.420069 1.522467 1.639163 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6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13252 0.85916 0.97609 0.84934 1.12331 1.06040 1.19293 0.36223 0.31824 0.34973 1.13253 0.85916 0.97630 0.85590 1.09291 1.26094 1.01808 0.26705 0.40823 0.35312 1.15926 0.83090 0.81751 0.76697 1.07231 1.03453 0.95035 0.25901 0.23928 0.08466 1.15917 0.83105 0.82417 0.76059 1.00107 0.97896 1.13432 0.19519 0.12102 0.42362 1.17439 0.81367 0.72262 0.65145 0.89342 0.84848 0.81127 0.03504 -0.09385 -0.03687 1.17427 0.81407 0.72010 0.68569 0.88426 0.90330 0.88380 0.16726 0.20852 0.15025 1.17423 0.81400 0.72568 0.62243 0.86656 0.92485 0.87687 0.01266 0.18735 0.09927 1.17433 0.81382 0.74477 0.41418 0.87950 0.88672 0.83224 -0.16675 -0.10170 0.17582 1.17455 0.81402 0.78668 0.26653 0.79307 0.79757 0.88820 0.13491 0.10765 0.10156 1.17438 0.81381 0.74920 0.44965 0.88378 0.88408 0.81896 -0.13625 -0.08701 0.07949 1.17457 0.81401 0.79264 0.26328 0.88852 0.83318 0.74884 0.08836 0.15921 0.15545 1.17437 0.81388 0.75781 0.38412 0.89305 0.87026 0.80583 -0.09127 -0.03514 0.15675 1.17421 0.81435 0.73059 0.72715 0.95782 0.96947 0.77572 0.19599 0.21357 0.09238 1.17437 0.81394 0.75273 0.56856 0.93554 0.89984 0.78405 0.20075 0.02245 0.20220 1.17436 0.81398 0.74989 0.55619 0.92603 0.88360 0.81143 0.05970 0.20711 0.19838 1.17436 0.81400 0.74883 0.57052 0.92008 0.88396 0.81652 0.03515 0.20772 0.24870 1.17433 0.81405 0.74708 0.57192 0.91824 0.89319 0.81698 0.16362 0.08650 0.23691 1.17437 0.81413 0.75020 0.54495 0.90484 0.90975 0.80416 0.03832 0.12282 0.22944 1.17441 0.81411 0.75576 0.54303 0.90745 0.91625 0.78217 0.02685 0.12979 0.18920 1.17441 0.81412 0.75432 0.53909 0.91518 0.87857 0.81198 0.01456 0.13528 0.20882 1.17441 0.81411 0.75423 0.53849 0.92045 0.88155 0.80330 0.05589 0.12670 0.17318 1.17442 0.81415 0.75502 0.54419 0.93643 0.86342 0.80294 0.14033 0.05241 0.16190 0.51269 0.21273 0.51146 0.22945 0.50765 0.19790 0.50930 0.24214 0.51212 0.24764 0.50367 0.22629 0.49150 0.18084 0.51520 0.21809 0.51571 0.22182 0.51452 0.21965 0.51504 0.26431 0.51549 0.24754 0.51512 0.24870 0.51583 0.25385 0.51579 0.25382 0.51541 0.25117 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 O O 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 H H -0.223960 -0.224222 -0.214775 -0.429154 0.180374 -0.591502 -0.303898 0.347050 0.135245 0.369909 0.081945 0.270331 -0.651250 -0.354441 -0.380669 -0.419846 -0.422828 -0.292980 -0.239030 -0.246323 -0.242330 -0.245204 0.274581 0.259099 0.294447 0.248558 0.240231 0.270047 0.327661 0.266706 0.262470 0.265837 0.220652 0.236974 0.236182 0.230313 0.230383 0.233420 0.00000 -1.92754074e+00 -1.98285575e+00 -1.09575430e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8993 -5.0399 -0.2785 7.0343 -131.4586 -129.9763 -128.9291 -20.7960 0.9957 -2.9745 -1.3373 0.1450 1.1923 -20.7960 0.9957 -2.9745 -79.2472 -64.8311 6.2469 -24.1339 -68.2628 4.7344 -12.9930 -11.8466 -4.4839 -9.3668 -4131.5201 -2430.9826 -999.4242 -258.7212 107.9930 -106.6935 -79.3856 -52.5261 74.9689 -1150.3947 -959.6860 -601.8605 107.9647 -39.6877 2.0900 0 -954.2556121 5.857E-9 3.186E-5 -0.9942384,0.1078031,0.8864352,-15.4613331,0.7403115,-2.2114819 C01 [X(C18H16N2O2)] -1.9275407 -1.9828557 -0.1095754 @ -0.000024399 -0.000012759 -0.000028084 0.000014674 0.000025942 -0.000001096 -0.000026734 0.000003062 0.000081114 0.000018799 0.000053550 -0.000039819 0.000014071 0.000030651 -0.000021378 0.000026048 0.000005853 0.000008277 -0.000095122 0.000000417 0.000025020 0.000001860 -0.000001752 -0.000005573 0.000058021 0.000031093 -0.000014063 -0.000001841 0.000060385 0.000045248 0.000018004 -0.000064610 0.000010749 -0.000024887 -0.000029547 0.000027781 0.000000473 -0.000084503 -0.000058064 -0.000007310 -0.000002573 -0.000016266 -0.000096236 -0.000030230 -0.000029388 0.000101417 -0.000053095 -0.000020479 0.000011817 0.000020589 -0.000026264 0.000020667 -0.000011868 0.000009440 -0.000008036 -0.000005744 0.000003016 0.000087706 -0.000034918 -0.000006076 -0.000074636 -0.000050288 -0.000022693 -0.000020545 0.000077941 0.000044311 -0.000006182 -0.000002781 0.000005963 -0.000004138 -0.000001599 -0.000003434 0.000012158 0.000005029 0.000001724 0.000005333 -0.000004021 -0.000027413 0.000015977 0.000024264 0.000042476 -0.000010528 0.000039557 0.000025453 -0.000004692 -0.000004690 -0.000003636 0.000008304 0.000004566 0.000003825 0.000015791 0.000004024 0.000002780 -0.000032745 0.000012024 -0.000012861 0.000003032 0.000001363 -0.000000154 -0.000000896 0.000000289 -0.000003892 0.000006062 -0.000000364 -0.000007039 -0.000009572 0.000001798 0.000000486 0.000008874 0.000008137 0.000009682 -0.000000588 -0.000015194 0.000000326 276.2047999999998 AuxInfo=1/0/N:13,22,20,21,18,19,15,16,14,17,6,10,7,8,12,11,9,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:38O1O1NNCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s5;s1s3s7;s5;s2s4s7;s4s8;s3;s8;s10;s10;s12;s14;s17s18;s15;s16;s20s21;s6;s6;s7;s13;s13;s13;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000133070 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:13,22,20,21,18,19,15,16,14,17,6,10,7,8,12,11,9,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:38O1O1NNCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s5;s1s3s7;s5;s2s4s7;s4s8;s3;s8;s10;s10;s12;s14;s17s18;s15;s16;s20s21;s6;s6;s7;s13;s13;s13;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9850.inp" -scrdir="/scratch/" chk=000133070-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 000133070 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 16 16 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 1 1 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 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 0 0 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 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 (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| 0.000156 0.000053 0.009200 0.003153 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.385179e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1783.3572952791 252 592 252 77 77 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 38 38 38 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 0 276.2047999999998 AuxInfo=1/0/N:13,22,20,21,18,19,15,16,14,17,6,10,7,8,12,11,9,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:38O1O1NNCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s5;s1s3s7;s5;s2s4s7;s4s8;s3;s8;s10;s10;s12;s14;s17s18;s15;s16;s20s21;s6;s6;s7;s13;s13;s13;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.797425 0.000000 2.361846 4.470644 0.000000 3.978678 2.296591 3.503812 0.000000 3.628100 4.516079 1.500863 3.155756 0.000000 3.644674 3.616466 2.369529 2.932005 1.569234 0.000000 2.516476 2.449551 2.381487 2.518525 2.464651 1.538235 0.000000 4.336261 4.569223 2.455670 2.566864 1.546483 2.602379 3.232288 0.000000 1.258022 3.444683 1.396594 3.189281 2.421109 2.427539 1.552514 3.255531 0.000000 4.777832 5.930901 2.534095 4.611302 1.540431 2.495372 3.731639 2.600996 3.646367 0.000000 3.220586 1.263790 3.336402 1.406739 3.271168 2.534108 1.521775 3.339315 2.535702 4.716486 0.000000 4.419844 3.696074 3.224435 1.427440 2.622079 3.062455 3.200265 1.433604 3.494140 3.919395 2.636150 0.000000 2.904414 5.635375 1.468471 4.505906 2.608318 3.799482 3.777337 3.120763 2.493525 3.217348 4.549415 3.967200 0.000000 5.398206 5.932784 3.348007 3.804506 2.556115 3.866326 4.613082 1.420593 4.414782 2.961787 4.725847 2.440449 3.474372 0.000000 6.094010 6.676422 3.845015 5.168107 2.570890 3.271683 4.712048 3.069872 4.905872 1.419070 5.482937 4.328783 4.477309 3.085743 0.000000 4.871463 6.715400 2.889839 5.700860 2.568283 3.311646 4.320542 3.840980 3.946753 1.417621 5.565586 5.138307 3.294298 4.134066 2.437343 0.000000 5.574516 4.610665 4.469916 2.387167 3.910011 4.462051 4.577958 2.463876 4.789466 5.040714 3.774645 1.427087 4.921295 2.781760 5.229601 6.303983 0.000000 6.368152 6.542002 4.559718 4.270620 3.877383 5.054794 5.656354 2.486477 5.492441 4.351570 5.446553 2.853760 4.530946 1.407618 4.282167 5.521187 2.430931 0.000000 6.449088 5.973941 5.026024 3.708966 4.410075 5.291999 5.639037 2.866763 5.651239 5.228022 5.052717 2.476787 5.172844 2.428911 5.224890 6.476606 1.403954 1.412272 0.000000 7.218077 7.978446 4.991620 6.566622 3.870519 4.461051 5.925452 4.458624 6.077653 2.461456 6.811737 5.734376 5.477825 4.286156 1.412015 2.817674 6.576526 5.382300 6.441263 0.000000 6.220795 8.014183 4.298631 6.995330 3.869515 4.493937 5.622017 5.020541 5.334434 2.460964 6.881041 6.368129 4.558843 5.091037 2.817914 1.412466 7.459152 6.409767 7.491034 2.439366 0.000000 7.280507 8.583110 5.181452 7.373944 4.386863 4.976018 6.320667 5.277431 6.264819 2.851973 7.429708 6.625687 5.516651 5.159480 2.451026 2.450926 7.582984 6.355363 7.481540 1.413675 1.413248 0.000000 4.012648 4.368875 2.820918 4.010935 2.185005 1.101740 2.171732 3.503736 2.899974 2.492977 3.432598 4.140586 4.186429 4.614577 3.280193 2.914384 5.530731 5.898130 6.279113 4.202028 3.927892 4.483380 0.000000 4.580033 3.637222 3.323832 2.809205 2.224068 1.102083 2.226491 2.739757 3.384587 2.991812 2.659735 2.959437 4.694827 3.958049 3.308085 4.033625 4.223629 4.987763 5.087815 4.500536 5.061932 5.264701 1.784825 0.000000 2.780762 2.527893 3.220401 3.386657 3.406509 2.229683 1.099751 4.310759 2.182256 4.472082 2.115898 4.247132 4.576888 5.685527 5.447989 4.848418 5.595873 6.749451 6.708133 6.542647 6.056300 6.816220 2.423607 2.825196 0.000000 3.515057 5.781085 2.132483 4.326111 2.915818 4.249817 4.244748 2.841241 3.104511 3.636461 4.686230 3.566281 1.106656 2.916060 4.684309 4.010149 4.249270 3.722857 4.333824 5.762361 5.225395 5.994969 4.836781 4.974731 5.174423 0.000000 3.781701 6.557917 2.130688 5.377385 2.935812 4.220964 4.493970 3.610248 3.318261 2.979288 5.428115 4.706596 1.102777 3.690743 4.188179 2.720451 5.638986 4.822366 5.704375 4.955557 3.792267 4.797235 4.396327 5.112008 5.234849 1.794815 0.000000 2.441955 5.743882 2.083843 4.969162 3.489519 4.421599 4.051938 4.045857 2.547058 4.179129 4.816772 4.667808 1.102227 4.499030 5.503424 4.059864 5.605216 5.457156 5.961996 6.468938 5.292374 6.385518 4.750630 5.391296 4.686730 1.796648 1.802798 0.000000 4.691574 2.357096 4.477506 1.027203 4.167244 3.898800 3.383497 3.414249 4.069090 5.601467 1.999287 2.063102 5.383939 4.497977 6.065744 6.721276 2.433321 4.692071 3.837232 7.461660 8.005400 8.335541 4.958909 3.641983 4.107592 5.096491 6.298999 5.778387 0.000000 5.712600 6.706064 3.466307 4.711250 2.713080 4.158337 5.069028 2.163577 4.732660 2.550472 5.458641 3.428484 3.394820 1.094486 2.606765 3.529573 3.876220 2.159609 3.416648 3.588658 4.302647 4.331989 4.684518 4.372185 6.084741 2.994206 3.271688 4.479968 5.488972 0.000000 6.398830 6.425697 4.210939 4.737275 2.775453 3.364715 4.784008 2.767520 5.171582 2.181611 5.262952 3.826267 4.918055 2.744908 1.095503 3.433719 4.556162 3.729115 4.529878 2.170914 3.913305 3.438535 3.636762 3.085806 5.592878 4.930317 4.815115 5.968553 5.528618 2.572776 0.000000 4.121294 6.482824 2.499441 5.714870 2.764458 3.416972 4.056041 4.140804 3.397268 2.176658 5.401960 5.315737 2.801845 4.590809 3.431380 1.095649 6.544557 5.969595 6.831760 3.912749 2.174723 3.440384 3.009598 4.344926 4.483379 3.733400 2.277706 3.326633 6.737080 4.097394 4.341728 0.000000 6.000628 4.472136 5.258603 2.547374 4.795494 5.112811 5.007185 3.453646 5.338776 6.020385 3.911860 2.178688 5.761392 3.879428 6.220234 7.275406 1.097738 3.423283 2.163553 7.575903 8.463937 8.602055 6.207744 4.795558 5.929300 5.099590 6.569347 6.323112 2.128189 4.973860 5.504503 7.459373 0.000000 7.260168 7.633540 5.377858 5.364099 4.730511 5.999674 6.674903 3.469531 6.418631 4.949940 6.531264 3.947872 5.143914 2.175073 4.736768 6.014013 3.429561 1.094390 2.185375 5.630801 6.737388 6.573207 6.765118 5.946896 7.765970 4.292201 5.267296 6.073977 5.760992 2.486251 4.235299 6.522274 4.335455 0.000000 7.391815 6.747440 6.081002 4.553933 5.505026 6.355494 6.649693 3.961564 6.664624 6.289751 5.937188 3.461841 6.139666 3.429985 6.203717 7.532808 2.167525 2.186084 1.094979 7.357083 8.506219 8.434179 7.353855 6.094813 7.702426 5.226384 6.667823 6.878702 4.484583 4.331568 5.455399 7.897485 2.484147 2.534293 0.000000 8.206254 8.658963 5.966865 7.169952 4.740839 5.250079 6.758271 5.109304 7.032344 3.449252 7.519266 6.292851 6.460841 4.810246 2.173292 3.913313 6.986764 5.714190 6.748930 1.095726 3.435117 2.179812 5.041167 5.096313 7.379607 6.645006 5.961878 7.483134 7.993478 4.164036 2.491239 5.008235 7.956207 5.854198 7.572682 0.000000 6.593432 8.718133 4.912867 7.859308 4.739521 5.300393 6.280145 5.965880 5.860855 3.448682 7.631320 7.298116 5.030847 6.047923 3.913579 2.173988 8.418979 7.363821 8.461320 3.435056 1.095716 2.179213 4.631548 5.961715 6.599582 5.800062 4.172846 5.598673 8.881479 5.231540 5.008955 2.497443 9.416587 7.657669 9.476708 4.345069 0.000000 8.302162 9.633479 6.246212 8.451371 5.481877 6.018275 7.368087 6.345844 7.317542 3.947450 8.497053 7.693109 6.515874 6.146877 3.444796 3.444763 8.610697 7.275481 8.442725 2.182639 2.182193 1.095484 5.456991 6.266496 7.808616 6.997719 5.722789 7.351016 9.404839 5.270786 4.343106 4.345880 9.633980 7.394912 9.357505 2.516428 2.515580 0.000000 C18H16N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:13,22,20,21,18,19,15,16,14,17,6,10,7,8,12,11,9,5,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,16.3,17.3,21.1,22.1/rA:38O1O1NNCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s5;s1s3s7;s5;s2s4s7;s4s8;s3;s8;s10;s10;s12;s14;s17s18;s15;s16;s20s21;s6;s6;s7;s13;s13;s13;s4;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4114818 0.2616159 0.2013131 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= 13530 NPrTT= 69888 LenC2= 12348 LenP2D= 40570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.49D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 248 248 248 248 248 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -953.854125359495 -953.579310129411 0.274815230085 -954.110344178699 -0.531034049288 -954.193689747305 -0.083345568606 -954.244898038127 -0.051208290823 -954.254168649087 -0.009270610959 -954.255454667660 -0.001286018573 -954.255592244311 -0.000137576651 -954.255616485895 -0.000024241584 -954.255683663331 -0.000067177436 -954.255682657718 0.000001005614 -954.255684161656 -0.000001503938 -954.255684225840 -0.000000064184 -954.255684316952 -0.000000091112 -954.255684327232 -0.000000010280 -954.255684327444 -0.000000000212 -954.255684327449 -0.000000000005 -954.255684327454 -0.000000000006 -954.255684327 18 9.495520187027e+02 -5.787953164112e+03 2.100788165803e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227649. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 4.86D+02 9.15D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.07D+02 1.23D+00. 114 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 4.07D-01 5.17D-02. 114 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 3.54D-04 1.09D-03. 90 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 5.97D-08 1.97D-05. 13 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 7.46D-12 2.65D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.42D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 562 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.054 8.668 226.849 11.088 0.563 144.514 468.182 53.045 463.589 40.611 -3.904 269.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4432.100S Sun Jul 9 06:05:31 2017 -18.74808 -18.74188 -14.05201 -14.04349 -10.01796 -10.00588 -9.98228 -9.97795 -9.93766 -9.93304 -9.93183 -9.92895 -9.92580 -9.92489 -9.92444 -9.92094 -9.92005 -9.91981 -9.91910 -9.91856 -9.91811 -9.91796 -0.96634 -0.95550 -0.88565 -0.86928 -0.79527 -0.78729 -0.75744 -0.72537 -0.69569 -0.69339 -0.68717 -0.65189 -0.64310 -0.60907 -0.57781 -0.57172 -0.56083 -0.54375 -0.52827 -0.50345 -0.49742 -0.48495 -0.46964 -0.44559 -0.43532 -0.42308 -0.42148 -0.41442 -0.41345 -0.40434 -0.39933 -0.39650 -0.38710 -0.38520 -0.37842 -0.36652 -0.35455 -0.35182 -0.34990 -0.34545 -0.33754 -0.33355 -0.32941 -0.32689 -0.31402 -0.31154 -0.30687 -0.28291 -0.24883 -0.23961 -0.23443 -0.22124 -0.21864 -0.20803 -0.20518 -0.07012 -0.06177 -0.05369 -0.04971 -0.03714 -0.00973 0.05105 0.06410 0.07138 0.07499 0.07908 0.08457 0.09375 0.10343 0.10798 0.11698 0.11976 0.12114 0.12169 0.12586 0.13054 0.13627 0.14196 0.14406 0.15333 0.15718 0.15990 0.16540 0.17457 0.17999 0.18905 0.19578 0.19948 0.20528 0.21680 0.22679 0.22886 0.23198 0.24171 0.24526 0.25349 0.25918 0.26208 0.26968 0.27311 0.28285 0.29118 0.30257 0.30758 0.31534 0.31958 0.32370 0.32932 0.33090 0.33689 0.33961 0.34829 0.35217 0.35681 0.36149 0.36402 0.36860 0.37525 0.38255 0.38828 0.39290 0.40153 0.40479 0.40923 0.41538 0.42445 0.43045 0.43632 0.44200 0.45366 0.46488 0.46775 0.47539 0.47759 0.48494 0.49184 0.49535 0.50194 0.51271 0.52863 0.53192 0.53784 0.54292 0.56087 0.56336 0.57793 0.60226 0.60967 0.61435 0.61911 0.62976 0.64487 0.65553 0.66961 0.68128 0.68638 0.69095 0.69780 0.72408 0.73539 0.77481 0.79779 0.80101 0.82591 0.84085 0.85605 0.86801 0.88657 0.89142 0.90323 0.91093 0.92072 0.93263 0.93904 0.95529 0.96148 0.97063 0.98174 0.99385 1.00486 1.01713 1.02608 1.04106 1.06335 1.08836 1.10071 1.12822 1.14121 1.14608 1.14933 1.15691 1.18156 1.18379 1.19745 1.21967 1.23236 1.25376 1.29909 1.32551 1.35454 1.40144 1.41824 1.46797 1.50587 1.52085 1.57138 1.67014 1.73919 22.28004 22.38920 22.40081 22.52484 22.53389 22.54419 22.55678 22.56446 22.57863 22.59825 22.64263 22.66044 22.66616 22.67746 22.69796 22.75011 22.77145 22.77562 31.49902 31.55491 41.54053 41.57327 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 O O 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 H H -0.223994 -0.224254 -0.214835 -0.429190 0.180677 -0.591487 -0.303962 0.346938 0.135246 0.369786 0.082135 0.270184 -0.651204 -0.354538 -0.380714 -0.419736 -0.422911 -0.292996 -0.238968 -0.246324 -0.242327 -0.245197 0.274591 0.259090 0.294455 0.248534 0.240216 0.270041 0.327672 0.266730 0.262505 0.265847 0.220695 0.237010 0.236172 0.230311 0.230384 0.233417 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 O O N N C C C C C C C C C C C C C C C C C C -0.223994 -0.224254 -0.214835 -0.101518 0.180677 -0.057806 -0.009507 0.346938 0.135246 0.369786 0.082135 0.270184 0.107586 -0.087808 -0.118209 -0.153888 -0.202216 -0.055986 -0.002795 -0.016013 -0.011943 -0.011779 0.00000 1.87421040e+00 2.02767162e+00 -1.87917663e-01 2.50053520e+02 8.66776503e+00 2.26848508e+02 1.10875956e+01 5.62852794e-01 1.44513830e+02 0.0006 0.0008 0.0008 6.1804 9.2110 11.5927 53.0112 61.5731 69.2479 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.9927 61.5447 69.2353 84.6441 103.9109 121.7554 135.1485 155.0864 186.5983 235.6212 257.8462 269.4641 277.0370 301.6245 308.6266 341.2813 362.3806 364.1231 412.4514 426.9964 454.8803 493.2317 506.3008 531.5988 556.8570 595.4734 614.8462 617.1473 634.5561 646.5410 661.1624 701.3341 714.2530 724.2091 754.0278 763.3192 770.2080 776.1033 786.8878 860.8722 864.7653 870.9571 892.0870 907.1401 934.9982 955.3082 963.5379 984.2411 989.1400 991.6463 999.6674 1006.2675 1015.1563 1033.6038 1051.3279 1073.5407 1080.2024 1090.6606 1111.7607 1128.6428 1161.6553 1174.5016 1182.8191 1187.2348 1194.0852 1209.4975 1218.5310 1227.8569 1256.6591 1275.0139 1284.3360 1314.5988 1320.3280 1327.3729 1349.6614 1375.4348 1378.7308 1420.4834 1421.7337 1437.0115 1460.1540 1473.2541 1475.3905 1482.0960 1493.6216 1494.4105 1583.0007 1590.1912 1610.7841 1612.1150 1624.2019 1652.9352 2980.0783 3037.8187 3067.3464 3097.3121 3103.9664 3108.2574 3113.9835 3125.5920 3131.0267 3139.3731 3143.4113 3150.7348 3152.0527 3166.3445 3170.6210 3472.4858 6.1921 4.2028 5.0079 4.9390 4.2485 1.1442 6.0915 3.5423 4.0549 6.2438 4.4890 3.5439 3.2753 4.8803 4.1203 5.8046 5.6580 4.7509 2.9460 4.7950 4.5854 6.0266 3.4781 3.5478 4.2073 3.7395 5.5572 6.3760 5.8748 6.1538 5.2449 3.1654 1.7655 2.3965 3.4334 2.0431 1.8463 2.1783 2.4145 3.6025 1.4311 1.4078 3.8042 3.7848 1.4392 1.5589 2.5933 1.3597 1.9591 2.5076 1.5464 2.3358 2.7874 2.1263 2.6816 2.6011 2.1657 1.8889 2.1763 1.3361 1.5082 1.0521 1.1227 2.1551 1.2375 2.0363 2.8137 2.1502 2.3241 1.8028 1.6628 1.6617 1.4314 2.2482 3.6225 6.1763 6.4420 1.4999 1.4581 2.2001 2.3836 1.0459 1.0965 2.1970 1.9130 1.1601 7.2656 6.2960 6.0282 6.0457 3.9435 7.9752 1.0366 1.0608 1.0968 1.0931 1.0992 1.1007 1.0887 1.0847 1.0874 1.0870 1.0917 1.0956 1.0934 1.1015 1.1007 1.0742 0.0102 0.0094 0.0141 0.0208 0.0270 0.0100 0.0656 0.0502 0.0832 0.2042 0.1758 0.1516 0.1481 0.2616 0.2312 0.3983 0.4378 0.3711 0.2953 0.5151 0.5590 0.8638 0.5253 0.5907 0.7687 0.7812 1.2378 1.4308 1.3938 1.5156 1.3508 0.9173 0.5307 0.7405 1.1501 0.7014 0.6453 0.7730 0.8808 1.5730 0.6306 0.6292 1.7837 1.8350 0.7413 0.8382 1.4185 0.7761 1.1294 1.4529 0.9105 1.3935 1.6925 1.3384 1.7463 1.7662 1.4889 1.3238 1.5848 1.0028 1.1991 0.8551 0.9255 1.7897 1.0396 1.7551 2.4615 1.9100 2.1624 1.7267 1.6160 1.6920 1.4702 2.3338 3.8878 6.8843 7.2149 1.7831 1.7365 2.6768 2.9942 1.3375 1.4063 2.8434 2.5145 1.5265 10.7271 9.3802 9.2153 9.2573 6.1292 12.8381 5.4241 5.7679 6.0801 6.1786 6.2398 6.2653 6.2202 6.2434 6.2810 6.3120 6.3557 6.4081 6.4004 6.5065 6.5192 7.6315 1.2593 0.5910 0.6167 0.6865 0.6317 0.4921 1.8073 0.8190 0.7837 0.1888 0.4086 5.2226 1.5590 3.5783 2.1794 9.5233 5.1406 5.2010 0.3469 3.6580 15.1454 13.9644 8.4470 9.0652 0.7377 3.2425 10.2197 0.5311 9.9383 5.9937 0.9656 20.6745 38.4075 5.3632 7.0246 38.8616 19.1539 67.4950 58.0833 9.3565 5.0301 5.1212 11.2869 7.7785 3.0318 11.4044 12.5700 0.8301 0.3002 0.4223 2.8800 10.2050 27.5853 5.1265 2.4636 2.9788 29.4518 11.4318 47.3134 0.9297 22.3727 0.1265 2.6991 2.5413 3.6108 18.1333 16.0152 27.5266 43.6079 39.7830 7.9105 18.7537 5.2878 29.7111 188.4823 48.7942 24.3852 36.4173 54.8463 19.6246 54.7241 9.5202 10.6889 22.1194 51.4117 1.8904 61.0544 8.9501 7.1636 8.4515 167.2681 568.0277 33.7533 12.3064 25.0636 2.3853 8.6789 2.7069 11.5656 3.0900 0.7038 0.6843 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