Gaussian 09 GINC-KIMIK2075 CBGUSER 000071109 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:20,9,18,19,7,8,16,17,5,6,13,10,15,12,11,14,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,13.3,14.3,16.3,17.2/rA:40OONN2CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s5;s6;s7s8;s3;s1s10;s4s11;s12;s2s13;s14;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11289.inp" -scrdir="/scratch/" chk=000071109.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000071109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 11 35 4 14 5 6 10 12 7 21 22 8 23 24 9 25 26 9 27 28 29 30 11 31 32 12 33 13 14 34 15 16 17 18 36 19 37 20 38 20 39 40 1.427 0.9725 1.3896 1.3576 1.4696 1.4697 1.4627 1.3159 1.5296 1.0924 1.0979 1.5294 1.0981 1.0967 1.5244 1.0976 1.096 1.5245 1.0958 1.0975 1.097 1.0954 1.5335 1.0983 1.098 1.5129 1.0939 1.3806 1.3699 1.08 1.4342 1.3991 1.3991 1.3948 1.0873 1.395 1.0872 1.3948 1.0861 1.3948 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|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 11 4 5 5 6 2 3 3 3 7 7 21 3 3 3 8 8 23 5 5 5 9 9 25 6 6 6 9 9 27 7 7 7 8 8 29 3 3 3 11 11 31 1 1 1 10 10 12 4 4 11 12 12 14 2 2 13 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 35 14 6 10 10 12 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 11 31 32 31 32 32 10 12 33 12 33 33 11 13 13 14 34 34 13 15 15 16 17 17 18 36 36 19 37 37 20 38 38 20 39 39 19 40 40 107.3922 109.2758 111.1932 110.4769 110.4682 103.4317 111.1479 112.3383 111.0248 104.6914 109.7317 107.6632 111.1432 110.8449 109.8622 109.5605 108.0356 107.2761 111.3283 109.605 109.7927 109.4299 109.6342 106.9487 111.3461 109.7442 109.5473 109.6986 109.4482 106.954 110.4485 109.4956 110.1078 109.4946 110.1001 107.1303 110.8327 111.3229 108.137 110.2992 108.806 107.3205 110.2798 108.2042 107.5633 111.4819 112.5731 106.5262 118.3425 115.2369 126.4205 102.3915 129.5675 128.0408 109.6641 115.6848 134.6511 120.265 120.3285 119.4065 120.2998 121.4473 118.2528 120.2896 121.9126 117.7978 119.9989 120.0262 119.9749 120.0011 120.0269 119.972 120.0042 119.9999 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 14 4 4 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 2 2 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 3 3 3 31 31 31 32 32 32 1 1 10 10 33 33 4 4 11 11 12 12 34 34 2 2 13 13 14 14 17 17 14 14 16 16 15 15 36 36 15 15 37 37 16 16 38 38 17 17 39 39 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 4 14 14 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 12 33 12 13 15 7 21 22 7 21 22 8 23 24 8 23 24 11 31 32 11 31 32 11 13 9 25 26 9 25 26 9 25 26 9 27 28 9 27 28 9 27 28 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 1 12 33 1 12 33 1 12 33 4 13 4 13 4 13 14 34 14 34 2 15 2 15 16 17 16 17 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 40 56.8795 179.0538 -66.2269 0.0019 -0.0005 179.9981 -58.9628 -175.8953 63.4826 178.0029 61.0703 -59.5518 58.9489 -63.1486 178.4643 -178.0118 59.8907 -58.4963 -61.2003 61.9611 179.6174 175.3445 -61.4941 56.1622 -179.9965 -0.0028 55.8168 -65.3921 177.4099 177.3313 56.1224 -61.0756 -67.3734 171.4176 54.2196 -55.7968 -177.4499 65.408 67.0435 -54.6095 -171.7517 -176.396 61.9509 -55.1912 -52.3192 68.333 -174.1279 68.9919 -170.3558 -52.8168 -174.0045 -53.3522 64.1868 52.3185 -68.3344 174.1317 173.998 53.3452 -64.1887 -68.9441 170.403 52.8691 -59.7871 179.9921 60.3453 176.4627 56.2419 -63.4049 58.9917 -61.229 179.1242 116.3296 -63.6634 -122.2356 57.7715 0.9303 -179.0627 0.0025 -179.8631 179.9956 0.13 -0.0011 -179.9992 179.8674 -0.1308 179.9829 0.0329 -0.019 -179.969 -179.944 0.0405 0.0064 179.9909 179.9474 -0.0397 -0.003 -179.9901 -0.0067 179.9901 -179.9917 0.0052 -0.0001 -179.9965 179.9875 -0.0088 0.0035 -179.9952 -179.9933 0.008 -0.0001 179.9986 179.9962 -0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 240 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 10557 LenP2D= 33418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.66D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00363 0.00498 0.00635 0.00713 0.01030 0.01435 0.01614 0.01721 0.01964 0.02106 0.02116 0.02128 0.02135 0.02146 0.02156 0.02157 0.02158 0.02158 0.02305 0.02318 0.02402 0.02837 0.03127 0.04099 0.04374 0.04527 0.04555 0.04959 0.05068 0.05147 0.05405 0.05623 0.05896 0.05967 0.06101 0.06129 0.06783 0.07892 0.07975 0.08048 0.08083 0.08611 0.08872 0.08975 0.09135 0.09323 0.12009 0.12430 0.12971 0.14955 0.15577 0.15792 0.15993 0.16000 0.16001 0.16004 0.16182 0.17555 0.18590 0.19087 0.19786 0.21297 0.21992 0.22036 0.23204 0.23485 0.24883 0.25040 0.25592 0.25888 0.26689 0.28168 0.29067 0.29266 0.29713 0.30945 0.33528 0.33791 0.33910 0.33957 0.33966 0.33993 0.34019 0.34083 0.34119 0.34146 0.34212 0.34312 0.34565 0.34866 0.35118 0.35146 0.35214 0.35267 0.35271 0.35337 0.35702 0.36152 0.38816 0.41110 0.42101 0.42149 0.43119 0.45872 0.46045 0.46253 0.46469 0.46517 0.47399 0.50200 0.52708 0.54958 0.59723 RFO step: Lambda=-7.10913500D-08. 1 2 0.00106902 0.00000060 0.00000043 0.00000011 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 2.75693 1.92071 2.77599 2.66192 2.82045 2.81546 2.80811 2.56388 2.91340 2.08837 2.11319 2.91419 2.11359 2.08880 2.92019 2.09277 2.09118 2.92186 2.09121 2.09314 2.09707 2.09001 2.95918 2.09993 2.08778 2.85374 2.09942 2.70751 2.62777 2.05077 2.76651 2.68852 2.68875 2.66283 2.07018 2.66382 2.06805 2.67505 2.07007 2.67395 2.07009 2.07021 1.77830 1.89668 1.95418 1.97237 1.98142 1.81650 1.93873 1.89273 1.92152 1.92241 1.91310 1.87416 1.93671 1.93114 1.88675 1.90612 1.92561 1.87659 1.93525 1.90078 1.90515 1.91393 1.93270 1.87477 1.93514 1.90607 1.90004 1.93274 1.91182 1.87682 1.92216 1.90937 1.92794 1.90937 1.92768 1.86639 1.88715 1.98601 1.88506 1.92268 1.89244 1.88826 1.88070 1.90494 1.92342 1.94427 1.91018 1.90039 2.09703 1.97062 2.21528 1.84430 2.17715 2.26159 1.89667 2.04506 2.34145 2.09761 2.10604 2.07953 2.10046 2.09166 2.09106 2.09847 2.08056 2.10416 2.09893 2.08896 2.09529 2.10069 2.08820 2.09429 2.08828 2.09675 2.09815 0.44380 2.55759 -1.63946 0.00442 -0.00325 3.13755 -1.01052 -3.12546 1.11192 3.00879 0.89385 -1.15196 1.01226 -1.10651 3.12603 -3.01175 1.15266 -0.89799 -1.41816 0.72384 2.82055 2.61509 -1.52609 0.57062 3.11484 -0.00404 0.97516 -1.13232 3.10891 3.07258 0.96510 -1.07685 -1.15219 3.02352 0.98157 -0.98029 -3.11465 1.12402 1.15310 -0.98125 -3.02576 -3.07102 1.07781 -0.96670 -0.94590 1.15327 -3.07995 1.15378 -3.03024 -0.98027 -3.06352 -0.96435 1.08561 0.94864 -1.15052 3.08285 3.06739 0.96822 -1.08159 -1.14868 3.03534 0.98553 -0.69741 -2.78644 1.39425 -2.87756 1.31659 -0.78591 1.34230 -0.74673 -2.84924 3.00812 -0.15964 -1.20046 1.91496 0.90779 -2.25997 0.00220 -3.12266 -3.11482 0.04350 0.00079 -3.13981 3.12455 -0.01605 -3.12685 0.01605 0.01368 -3.12659 -3.13999 0.00443 0.00031 -3.13846 3.13951 -0.00229 -0.00078 3.14061 0.00043 -3.14023 3.13920 -0.00146 0.00051 -3.14126 -3.14087 0.00055 -0.00071 -3.14152 3.13995 -0.00086 0.00024 3.14105 -3.14118 -0.00037 -0.00006 -0.00005 -0.00003 0.00002 -0.00002 0.00002 -0.00001 0.00010 0.00001 0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 0.00000 0.00001 -0.00003 0.00003 0.00005 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 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-0.00002 -0.00001 0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00003 0.00021 0.00001 0.00004 -0.00020 0.00011 0.00016 -0.00005 0.00001 0.00001 0.00006 0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00009 0.00008 0.00015 0.00012 0.00015 0.00002 0.00006 -0.00008 0.00006 0.00020 -0.00009 -0.00015 0.00007 0.00003 -0.00002 -0.00014 0.00011 -0.00006 -0.00008 0.00002 -0.00007 0.00001 0.00000 0.00011 -0.00007 -0.00013 0.00010 0.00000 0.00005 0.00005 0.00007 0.00001 -0.00011 0.00006 -0.00001 -0.00002 0.00001 0.00002 0.00014 -0.00012 -0.00001 -0.00003 -0.00001 0.00003 0.00011 0.00014 -0.00035 0.00008 0.00017 -0.00014 -0.00003 0.00005 0.00004 -0.00009 -0.00001 0.00018 -0.00018 0.00002 -0.00004 0.00002 -0.00004 -0.00006 0.00009 -0.00001 -0.00015 0.00016 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00098 0.00116 0.00135 -0.00006 0.00007 -0.00008 0.00027 0.00005 0.00024 -0.00018 -0.00041 -0.00022 -0.00029 -0.00020 -0.00013 0.00015 0.00024 0.00031 -0.00053 -0.00067 -0.00059 -0.00099 -0.00112 -0.00105 0.00009 0.00003 -0.00008 -0.00007 -0.00018 -0.00002 0.00000 -0.00011 -0.00014 -0.00012 -0.00023 0.00016 0.00028 0.00024 0.00016 0.00028 0.00024 0.00006 0.00019 0.00015 -0.00017 -0.00004 -0.00012 -0.00018 -0.00005 -0.00013 -0.00003 0.00009 0.00002 0.00014 0.00004 0.00003 -0.00007 -0.00016 -0.00018 0.00002 -0.00007 -0.00009 -0.00061 -0.00072 -0.00068 -0.00056 -0.00067 -0.00063 -0.00045 -0.00056 -0.00052 -0.00131 -0.00124 -0.00122 -0.00115 -0.00151 -0.00145 0.00001 -0.00006 -0.00006 -0.00013 -0.00005 0.00014 0.00003 0.00022 0.00061 0.00054 0.00040 0.00033 -0.00010 -0.00011 -0.00003 -0.00004 0.00011 0.00009 0.00005 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00004 0.00004 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 2.75669 1.92056 2.77586 2.66193 2.82035 2.81550 2.80805 2.56413 2.91341 2.08841 2.11332 2.91417 2.11372 2.08881 2.92017 2.09276 2.09119 2.92181 2.09122 2.09313 2.09706 2.09004 2.95939 2.09994 2.08782 2.85354 2.09953 2.70768 2.62772 2.05079 2.76652 2.68858 2.68878 2.66280 2.07017 2.66382 2.06807 2.67508 2.07008 2.67393 2.07011 2.07021 1.77839 1.89675 1.95433 1.97249 1.98158 1.81652 1.93879 1.89265 1.92157 1.92261 1.91301 1.87401 1.93679 1.93117 1.88673 1.90598 1.92571 1.87653 1.93517 1.90080 1.90508 1.91394 1.93270 1.87488 1.93507 1.90594 1.90014 1.93275 1.91187 1.87687 1.92223 1.90938 1.92783 1.90943 1.92767 1.86638 1.88715 1.98603 1.88519 1.92256 1.89243 1.88823 1.88069 1.90497 1.92353 1.94441 1.90983 1.90047 2.09720 1.97048 2.21525 1.84435 2.17719 2.26150 1.89666 2.04524 2.34128 2.09763 2.10600 2.07955 2.10043 2.09161 2.09115 2.09846 2.08041 2.10432 2.09896 2.08893 2.09530 2.10070 2.08819 2.09430 2.08828 2.09677 2.09814 0.44478 2.55875 -1.63811 0.00435 -0.00318 3.13746 -1.01025 -3.12541 1.11216 3.00861 0.89344 -1.15218 1.01197 -1.10671 3.12590 -3.01161 1.15290 -0.89768 -1.41869 0.72318 2.81996 2.61410 -1.52721 0.56957 3.11493 -0.00401 0.97507 -1.13239 3.10874 3.07256 0.96510 -1.07696 -1.15232 3.02340 0.98134 -0.98014 -3.11436 1.12427 1.15326 -0.98096 -3.02552 -3.07096 1.07800 -0.96655 -0.94606 1.15323 -3.08007 1.15360 -3.03029 -0.98041 -3.06355 -0.96426 1.08563 0.94878 -1.15048 3.08288 3.06732 0.96806 -1.08177 -1.14866 3.03527 0.98544 -0.69802 -2.78716 1.39357 -2.87812 1.31592 -0.78654 1.34184 -0.74730 -2.84976 3.00681 -0.16088 -1.20168 1.91381 0.90628 -2.26142 0.00221 -3.12272 -3.11488 0.04337 0.00074 -3.13967 3.12458 -0.01583 -3.12625 0.01659 0.01408 -3.12626 -3.14009 0.00432 0.00028 -3.13850 3.13962 -0.00220 -0.00073 3.14063 0.00042 -3.14022 3.13920 -0.00144 0.00049 -3.14128 -3.14087 0.00054 -0.00067 -3.14148 3.13997 -0.00084 0.00021 3.14102 -3.14120 -0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000013 0.003691 0.001069 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.093921e-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 1 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 11 35 4 14 5 6 10 12 7 21 22 8 23 24 9 25 26 9 27 28 29 30 11 31 32 12 33 13 14 34 15 16 17 18 36 19 37 20 38 20 39 40 1.4589 1.0164 1.469 1.4086 1.4925 1.4899 1.486 1.3567 1.5417 1.1051 1.1183 1.5421 1.1185 1.1053 1.5453 1.1074 1.1066 1.5462 1.1066 1.1076 1.1097 1.106 1.5659 1.1112 1.1048 1.5101 1.111 1.4328 1.3906 1.0852 1.464 1.4227 1.4228 1.4091 1.0955 1.4096 1.0944 1.4156 1.0954 1.415 1.0954 1.0955 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 11 4 5 5 6 2 3 3 3 7 7 21 3 3 3 8 8 23 5 5 5 9 9 25 6 6 6 9 9 27 7 7 7 8 8 29 3 3 3 11 11 31 1 1 1 10 10 12 4 4 11 12 12 14 2 2 13 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 35 14 6 10 10 12 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 11 31 32 31 32 32 10 12 33 12 33 33 11 13 13 14 34 34 13 15 15 16 17 17 18 36 36 19 37 37 20 38 38 20 39 39 19 40 40 101.889 108.6715 111.9662 113.0085 113.5271 104.0777 111.0811 108.4457 110.0949 110.1461 109.6126 107.3815 110.9655 110.646 108.1028 109.2125 110.3291 107.5208 110.8816 108.9064 109.157 109.6601 110.7356 107.4164 110.8755 109.2097 108.8643 110.738 109.539 107.534 110.1317 109.3986 110.4631 109.3989 110.4481 106.9364 108.1255 113.7899 108.0058 110.1617 108.4289 108.1895 107.756 109.1451 110.2038 111.3987 109.4455 108.8846 120.151 112.9083 126.9259 105.6706 124.7415 129.5797 108.6713 117.1733 134.1555 120.1842 120.6673 119.1484 120.3477 119.8434 119.8087 120.2333 119.2072 120.5596 120.26 119.6887 120.0513 120.3609 119.6451 119.994 119.6497 120.1351 120.2153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 14 4 4 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 2 2 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 3 3 3 31 31 31 32 32 32 1 1 10 10 33 33 4 4 11 11 12 12 34 34 2 2 13 13 14 14 17 17 14 14 16 16 15 15 36 36 15 15 37 37 16 16 38 38 17 17 39 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 4 14 14 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 12 33 12 13 15 7 21 22 7 21 22 8 23 24 8 23 24 11 31 32 11 31 32 11 13 9 25 26 9 25 26 9 25 26 9 27 28 9 27 28 9 27 28 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 1 12 33 1 12 33 1 12 33 4 13 4 13 4 13 14 34 14 34 2 15 2 15 16 17 16 17 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 25.4276 146.539 -93.9341 0.253 -0.1861 179.7681 -57.8983 -179.0755 63.7083 172.3911 51.2139 -66.0024 57.9984 -63.3986 179.1082 -172.5607 66.0423 -51.4509 -81.2548 41.4731 161.6057 149.8339 -87.4382 32.6943 178.467 -0.2317 55.8725 -64.8772 178.1277 176.046 55.2963 -61.6988 -66.0155 173.2348 56.2397 -56.1667 -178.4563 64.4019 66.068 -56.2215 -173.3633 -175.9565 61.754 -55.3878 -54.1958 66.0777 -176.468 66.1067 -173.6198 -56.1655 -175.5267 -55.2532 62.2011 54.3532 -65.9202 176.6342 175.7483 55.475 -61.9707 -65.8144 173.9122 56.4666 -39.9584 -159.651 79.8845 -164.872 75.4353 -45.0292 76.9079 -42.7847 -163.2492 172.3528 -9.1467 -68.7812 109.7194 52.0125 -129.4869 0.1263 -178.9154 -178.4661 2.4921 0.0455 -179.8978 179.0238 -0.9195 -179.1555 0.9198 0.784 -179.1406 -179.908 0.2539 0.0178 -179.8203 179.8808 -0.1311 -0.0447 179.9435 0.0248 -179.922 179.863 -0.0838 0.0291 -179.9807 -179.9589 0.0313 -0.0407 -179.9959 179.9059 -0.0493 0.0137 179.9689 -179.9764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 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1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13228 0.85951 0.94136 0.91123 1.08658 1.35463 1.02589 0.30813 0.52600 0.29625 1.13247 0.85905 0.96890 0.89505 1.05124 1.12700 1.22763 0.25452 0.26727 0.42061 1.15937 0.83084 0.82939 0.76189 0.91106 0.91157 1.20450 0.05916 0.02192 0.37686 1.16021 0.82968 0.93456 0.81285 0.72037 1.10499 0.95665 0.01825 0.24245 0.26382 1.17426 0.81419 0.73098 0.61381 0.88967 0.84966 0.92333 0.06513 0.10121 0.21353 1.17429 0.81418 0.73296 0.61328 0.89143 0.85003 0.91134 0.08300 0.11523 0.19542 1.17424 0.81421 0.72364 0.61300 0.86536 0.89937 0.91759 0.07057 0.14810 0.19371 1.17424 0.81421 0.72457 0.61026 0.86340 0.89554 0.92328 0.06726 0.13986 0.19398 1.17425 0.81426 0.72523 0.59587 0.90598 0.86423 0.91059 0.18450 0.05214 0.18304 1.17429 0.81408 0.73544 0.61250 0.80792 0.91952 0.93283 0.03082 0.13621 0.25612 1.17432 0.81389 0.73758 0.62756 0.89850 0.95399 0.73963 0.18600 0.13155 -0.02226 1.17429 0.81375 0.77676 0.31571 0.93930 0.86906 0.81977 -0.15580 0.01770 0.19171 1.17415 0.81403 0.74132 0.53253 0.90444 0.94713 0.85648 0.06372 0.22678 0.23277 1.17435 0.81368 0.78107 0.31058 0.98071 0.77123 0.83184 -0.10624 0.01401 0.16835 1.17425 0.81377 0.75611 0.43450 0.90824 0.92236 0.82454 -0.08879 -0.16127 0.14190 1.17433 0.81397 0.75141 0.54421 0.93678 0.90599 0.79240 0.10609 0.12320 0.22461 1.17433 0.81398 0.75253 0.54133 0.92042 0.93118 0.78307 0.02871 0.19639 0.21222 1.17437 0.81407 0.75416 0.51832 0.91837 0.92238 0.78604 -0.01286 0.16627 0.21346 1.17438 0.81409 0.75434 0.52495 0.93304 0.90867 0.78406 0.07178 0.05548 0.22103 1.17439 0.81411 0.75724 0.51421 0.94095 0.90200 0.77919 0.14532 0.01779 0.19395 0.52545 0.25011 0.51949 0.28626 0.51975 0.29776 0.52050 0.25745 0.51676 0.27616 0.51840 0.28013 0.51845 0.28168 0.51650 0.27273 0.51844 0.28450 0.52017 0.25904 0.51793 0.27589 0.51854 0.24114 0.52349 0.23826 0.51043 0.21763 0.49040 0.14836 0.52073 0.24714 0.51595 0.21099 0.52022 0.24398 0.52013 0.24294 0.52011 0.24262 1.2020 3.2824 1.2291 3.7054 -90.3839 -118.3469 -124.6916 -4.8764 1.1706 -2.1258 20.7569 -7.2061 -13.5508 -4.8764 1.1706 -2.1258 -112.2030 17.0289 2.4487 -26.2626 3.3972 14.5812 -6.6400 -2.6296 -9.2419 16.6539 -10580.1205 -1030.7635 -430.7023 -90.3236 -152.0534 -42.3430 -7.4480 -24.9857 -0.4435 -1997.4545 -2074.7982 -245.8925 -52.9846 12.7380 9.0391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,9,18,19,7,8,16,17,5,6,13,10,15,12,11,14,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,13.3,14.3,16.3,17.2/rA:40OONN2CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s5;s6;s7s8;s3;s1s10;s4s11;s12;s2s13;s14;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.610155 0.000000 2.652017 5.805251 0.000000 3.689192 1.468989 4.562427 0.000000 3.468429 6.587539 1.492516 5.198060 0.000000 3.825208 6.714713 1.489877 5.592790 2.472025 0.000000 4.298580 8.001044 2.501950 6.647974 1.541703 2.940849 0.000000 4.595506 8.107459 2.498408 6.967588 2.938830 1.542122 2.534429 0.000000 5.144588 8.740050 2.946406 7.450872 2.542270 2.543251 1.545297 1.546183 0.000000 2.444164 4.384639 1.485986 3.146073 2.483856 2.489060 3.840098 3.842299 4.374527 0.000000 1.458902 3.683608 2.471460 2.485859 3.164838 3.766976 4.420835 4.878971 5.305858 1.565930 0.000000 2.419503 2.228961 3.787761 1.356749 4.604055 4.870335 5.913211 6.126271 6.710932 2.541307 1.510134 0.000000 2.865883 2.274212 4.735316 2.325275 5.737769 5.652598 6.902941 6.828322 7.608716 3.636109 2.633070 1.432755 0.000000 4.214590 1.408630 5.859984 2.338179 6.822580 6.717905 8.096707 8.004653 8.788696 4.585908 3.722362 2.250047 1.390555 0.000000 5.483841 2.451734 7.227897 3.707785 8.253325 7.988450 9.491554 9.254395 10.132243 5.982608 5.151965 3.705312 2.629274 1.463974 0.000000 5.769816 3.759220 7.739247 4.838653 8.855582 8.425000 9.949023 9.555641 10.534945 6.663650 5.787606 4.501338 3.156540 2.502338 1.422704 0.000000 6.715736 2.833210 8.267063 4.290007 9.229542 9.009234 10.557930 10.359454 11.201700 6.917667 6.182538 4.677800 3.861348 2.508490 1.422828 2.453661 0.000000 7.155046 4.908357 9.120440 6.120903 10.258790 9.747380 11.342268 10.867720 11.895168 8.042094 7.195425 5.888595 4.563192 3.794580 2.456716 1.409109 2.827798 0.000000 7.935599 4.242828 9.571244 5.698233 10.582554 10.255189 11.878718 11.578958 12.488046 8.253222 7.515944 6.024139 5.074798 3.798237 2.455872 2.825679 1.409635 2.447006 0.000000 8.132252 5.107986 9.958007 6.486772 11.052997 10.593886 12.241764 11.816287 12.811464 8.754498 7.960654 6.540132 5.364977 4.305236 2.841273 2.449449 2.450637 1.415576 1.414993 0.000000 3.169942 6.200063 2.119588 4.787831 1.105118 3.415017 2.184430 3.932869 3.502297 2.654121 2.787373 4.225206 5.409538 6.471741 7.917451 8.555312 8.876978 9.964053 10.241014 10.736107 0.000000 4.355389 6.795343 2.150571 5.372245 1.118253 2.766050 2.187395 3.368912 2.836908 2.800863 3.747214 5.037238 6.285174 7.225281 8.667482 9.399229 9.519201 10.792254 10.896751 11.481219 1.791682 0.000000 4.665007 6.935528 2.155413 5.783959 2.771263 1.118466 3.369380 2.182723 2.832299 2.816250 4.300848 5.303468 6.213188 7.131834 8.413114 8.983580 9.305602 10.292062 10.573521 11.027486 3.767817 2.594954 0.000000 3.802234 6.424040 2.113040 5.490614 3.412881 1.105346 3.934765 2.187307 3.504971 2.657816 3.855039 4.702494 5.248916 6.276860 7.434019 7.772307 8.476843 9.040013 9.650740 9.909426 4.220636 3.759688 1.793637 0.000000 3.908908 8.052526 2.781907 6.772546 2.170192 3.361995 1.107446 2.823370 2.183095 4.109925 4.374027 5.868489 6.700339 7.980902 9.327094 9.651891 10.482454 11.028661 11.760652 12.014780 2.477915 3.094969 4.060096 4.170784 0.000000 5.128727 8.659082 3.450201 7.252267 2.172819 3.936902 1.106606 3.503069 2.196228 4.646161 5.140455 6.630811 7.708109 8.859720 10.283053 10.803223 11.301454 12.206147 12.648276 13.068724 2.522717 2.485512 4.179222 4.977348 1.784555 0.000000 5.554406 8.829855 3.447391 7.753322 3.936660 2.173879 3.503048 1.106621 2.197051 4.651476 5.811077 6.957237 7.594315 8.716396 9.905945 10.175366 10.982983 11.440724 12.162688 12.378382 4.976886 4.181575 2.480449 2.527123 3.844167 4.358705 0.000000 4.243902 8.159449 2.774029 7.097512 3.354346 2.170155 2.819369 1.107642 2.182456 4.107884 4.853675 6.089185 6.615522 7.878916 9.069846 9.221870 10.268886 10.511982 11.439139 11.555780 4.162694 4.054792 3.091690 2.481250 2.656804 3.841545 1.786069 0.000000 5.837737 8.990348 3.373572 7.667230 2.831265 2.830859 2.181411 2.182191 1.109720 4.631773 5.749775 7.098520 8.105232 9.188038 10.553833 11.068123 11.529447 12.429898 12.841394 13.261408 3.844488 2.671277 2.664568 3.845956 3.095299 2.499604 2.501848 3.095223 0.000000 5.898937 9.742000 3.943825 8.466803 3.505106 3.506002 2.192291 2.192881 1.105983 5.407697 6.230970 7.659475 8.487250 9.717946 11.038199 11.357058 12.156479 12.704074 13.421734 13.679796 4.347965 3.850809 3.844828 4.351117 2.503765 2.558192 2.557326 2.504451 1.780378 0.000000 3.398141 4.382684 2.185221 3.046583 2.676996 3.028444 4.176366 4.415326 4.725034 1.111234 2.210545 2.928653 4.205580 4.909973 6.319175 7.186405 7.067778 8.540899 8.441612 9.103407 2.800144 2.557037 2.950877 3.352864 4.664865 4.798088 5.155621 4.886504 4.739889 5.811457 0.000000 2.817693 4.232702 2.108011 3.267135 3.397487 2.534054 4.604016 3.991945 4.853414 1.104807 2.183247 2.644687 3.417136 4.286219 5.565110 6.177689 6.505342 7.506618 7.777651 8.222683 3.713989 3.667989 2.853917 2.240947 4.832476 5.508236 4.616714 4.219061 5.105424 5.862217 1.794969 0.000000 2.117110 4.057730 2.884953 2.733457 3.031479 4.326100 4.306023 5.318895 5.433488 2.201069 1.110966 2.144941 3.376917 4.317732 5.755748 6.481607 6.682764 7.875739 8.041795 8.571351 2.311656 3.548612 4.760612 4.644791 4.299295 4.813042 6.320537 5.353891 5.823857 6.336362 2.453107 3.085509 0.000000 2.643717 3.335934 4.810398 3.352392 5.889866 5.653726 6.866679 6.657380 7.521957 3.984027 2.975572 2.236659 1.085222 2.243736 3.109224 3.145683 4.486964 4.517974 5.533509 5.553039 5.610670 6.584762 6.372321 5.173988 6.513952 7.732625 7.412028 6.277844 8.142362 8.306303 4.763121 3.719254 3.793827 0.000000 1.016398 5.384907 1.914859 4.357684 2.799611 2.995956 3.447452 3.609437 4.177144 2.266890 1.942275 3.173784 3.724010 5.059747 6.335999 6.603403 7.558095 7.978357 8.782839 8.973714 2.761321 3.767905 3.928571 3.088966 3.060091 4.371337 4.591017 3.245237 4.923422 4.910635 3.290386 2.682999 2.535579 3.475318 0.000000 5.109817 4.117585 7.207795 4.922682 8.352461 7.879409 9.328040 8.893439 9.895418 6.289563 5.377410 4.286683 2.856416 2.722235 2.185260 1.095492 3.448026 2.172653 3.921164 3.440354 8.078354 8.995977 8.545024 7.216274 8.944471 10.212645 9.523382 8.463750 10.509160 10.654431 6.956503 5.818371 6.128792 2.484515 5.910862 0.000000 6.849222 2.461169 8.170043 3.905088 9.030589 8.941512 10.436731 10.356593 11.107491 6.746704 6.095912 4.597663 4.104082 2.720586 2.177544 3.442619 1.094365 3.922135 2.180225 3.445134 8.660753 9.205418 9.124541 8.496779 10.461152 11.116775 10.989371 10.373509 11.343535 12.107421 6.725517 6.409003 6.489305 4.923262 7.665018 4.349180 0.000000 7.604066 5.882308 9.653803 7.009244 10.829226 10.229492 11.813290 11.249367 12.326981 8.686946 7.828991 6.626325 5.233859 4.671746 3.446913 2.171312 3.923229 1.095433 3.441055 2.181031 10.558137 11.434603 10.848280 9.477115 11.420758 12.707347 11.795321 10.803645 12.927328 13.073534 9.280453 8.127774 8.545246 4.979798 8.393329 2.496239 5.017559 0.000000 8.874786 4.876957 10.400823 6.345087 11.369881 11.076867 12.716211 12.446820 13.328631 9.032363 8.347526 6.839948 6.013373 4.677480 3.446156 3.921124 2.171326 3.440774 1.095446 2.179903 11.019616 11.609867 11.319252 10.492955 12.652647 13.454324 13.015922 12.364864 13.623656 14.291424 9.118022 8.568895 8.816474 6.553013 9.716865 5.016610 2.507902 4.348133 0.000000 9.184124 6.176391 11.025638 7.570683 12.137598 11.628000 13.312315 12.835481 13.861691 9.833845 9.048988 7.634414 6.444162 5.400741 3.936780 3.441570 3.443035 2.181992 2.182327 1.095507 11.825739 12.569431 12.062986 10.911583 13.068329 14.148638 13.370859 12.554532 14.319200 14.718127 10.185394 9.276519 9.660930 6.580979 10.020402 4.343877 4.351054 2.514129 2.513932 0.000000 1.1499146 0.1085013 0.1048691 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 10442 LenP2D= 33007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.62D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 225 225 225 225 225 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -880.072184246713 -880.193758133343 -0.121573886631 -880.356912310352 -0.163154177008 -880.373103278984 -0.016190968632 -880.411453194028 -0.038349915044 -880.413617147122 -0.002163953093 -880.413747666122 -0.000130519001 -880.413780652797 -0.000032986674 -880.413788415751 -0.000007762954 -880.413807191668 -0.000018775918 -880.413810812351 -0.000003620683 -880.413809470244 0.000001342108 -880.413811298151 -0.000001827907 -880.413811335276 -0.000000037126 -880.413811336412 -0.000000001136 -880.413811336543 -0.000000000131 -880.413811336570 -0.000000000026 -880.413811337 17 8.775724885659e+02 -4.993908649805e+03 1.764624750305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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. 4.72910283e-01 1.29140669e+00 4.83549403e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015996518 0.002011345 -0.024390251 -0.032501619 -0.025956340 0.017115157 -0.001599705 -0.004701242 -0.007550479 0.019351094 -0.036851505 0.010986551 0.017207794 -0.005346064 -0.007744657 0.007960295 0.005772905 -0.010645806 0.004068646 0.000260310 0.001893089 0.002025945 0.003093246 0.000080960 0.004149255 0.000010230 0.000128663 -0.004328935 -0.000385949 -0.004236539 -0.014676097 -0.003001694 0.013696963 0.076369023 0.007253711 -0.017144933 -0.017851733 0.025894082 -0.006408322 -0.023417026 0.019798644 -0.003735673 0.001498529 0.001832659 -0.001147213 0.000332572 0.013111649 -0.005153943 -0.009755796 -0.013261356 0.007194128 0.000577271 0.008916990 -0.003615452 -0.004336604 -0.005603851 0.003059334 -0.014320105 0.004404703 0.000909199 -0.009595854 -0.002869173 -0.002331008 -0.002135912 -0.001886963 0.013955876 -0.001299304 -0.000551596 0.014439977 -0.006552858 0.003115396 -0.002434454 -0.001073102 0.000256018 -0.006526145 0.001383083 -0.007037986 0.002323003 0.001607071 0.006825363 0.003226706 -0.001096854 0.000601033 -0.006359851 0.000417473 -0.000623911 0.008068978 0.007308960 0.000333769 -0.000927308 -0.004129565 -0.002734616 0.013229419 -0.003188086 0.004105299 -0.002534224 0.002688396 -0.006089191 0.010501672 0.002204178 0.001303411 -0.002141618 0.017991857 0.006051282 -0.004508739 0.006026740 0.001410175 -0.001857518 0.006114489 -0.003357800 0.000105306 -0.001117939 0.005797052 -0.002152647 -0.004030251 -0.004107108 0.002362157 -0.006278814 0.002207072 0.000269642 0.076369023 0.011856492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -880.443721312743 -880.443794096526 -0.000072783783 -880.443793295299 0.000000801227 -880.443931114827 -0.000137819527 -880.443932123264 -0.000001008437 -880.443931087276 0.000001035987 -880.443934095571 -0.000003008295 -880.443934119823 -0.000000024252 -880.443934120193 -0.000000000370 -880.443934120373 -0.000000000180 -880.443934120431 -0.000000000058 -880.443934120 11 8.760621470504e+02 -4.946178733654e+03 1.741844101720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.835770 -18.740702 -14.042130 -14.013279 -9.971466 -9.960012 -9.941066 -9.932335 -9.932013 -9.930348 -9.929331 -9.916285 -9.914406 -9.914077 -9.912904 -9.911947 -9.909395 -9.900917 -9.900729 -9.900294 -1.026340 -0.921198 -0.853093 -0.802939 -0.783834 -0.731505 -0.728665 -0.691313 -0.682934 -0.678111 -0.669286 -0.605867 -0.578401 -0.573106 -0.559435 -0.548950 -0.524746 -0.502343 -0.498966 -0.478410 -0.453699 -0.438808 -0.435678 -0.428316 -0.417689 -0.410013 -0.407075 -0.404622 -0.396869 -0.383260 -0.381524 -0.380370 -0.374503 -0.371997 -0.356104 -0.348407 -0.334453 -0.327074 -0.324601 -0.317440 -0.313559 -0.304919 -0.292639 -0.285284 -0.282989 -0.275683 -0.263265 -0.252893 -0.251781 -0.233519 -0.211851 -0.202975 -0.192523 -0.081315 -0.044351 -0.019223 0.015190 0.029595 0.056862 0.081398 0.088571 0.091569 0.092445 0.094688 0.104079 0.104634 0.108879 0.118197 0.119676 0.122182 0.129120 0.131225 0.138576 0.141984 0.146071 0.153356 0.157553 0.164224 0.167982 0.183503 0.186412 0.191571 0.192134 0.194557 0.198332 0.204782 0.206076 0.211940 0.213062 0.217296 0.233677 0.242828 0.248510 0.249761 0.260323 0.267252 0.270830 0.274874 0.282766 0.291690 0.298318 0.301599 0.305262 0.314653 0.322723 0.328040 0.331979 0.340283 0.345611 0.347883 0.351497 0.356348 0.359352 0.363165 0.368986 0.373393 0.379164 0.383748 0.390349 0.395140 0.407638 0.412375 0.419810 0.421242 0.431897 0.440997 0.444168 0.459750 0.461379 0.467872 0.470852 0.481711 0.486883 0.492693 0.497232 0.512813 0.525072 0.552914 0.557042 0.563300 0.584872 0.588428 0.603781 0.618776 0.638691 0.644589 0.649681 0.658839 0.682049 0.700936 0.725884 0.732964 0.745026 0.766848 0.806481 0.819034 0.828919 0.843349 0.866777 0.893102 0.897132 0.908480 0.926754 0.931813 0.936556 0.949416 0.957406 0.982341 0.991129 1.001872 1.006485 1.025769 1.034975 1.037781 1.051002 1.064780 1.076658 1.100448 1.108314 1.126816 1.135662 1.152873 1.156869 1.172199 1.181173 1.191951 1.208752 1.228727 1.244159 1.268829 1.307666 1.370199 1.386649 1.394831 1.436011 1.455752 1.489112 1.544713 1.747523 1.759041 22.305081 22.463283 22.479569 22.506301 22.548339 22.572675 22.575967 22.593358 22.610841 22.645172 22.659663 22.664882 22.674573 22.691575 22.743216 22.775593 31.494392 31.533772 41.514526 41.551217 29.115908 29.118040 22.047754 22.049516 15.953628 15.958598 15.951737 15.953749 15.957123 15.958547 15.958192 15.954461 15.955492 15.956207 15.955647 15.954657 15.952644 15.957810 15.957807 15.958234 2.392681 2.377595 1.803101 2.008196 1.689470 1.472613 1.717371 1.435833 1.608082 1.735740 1.700676 1.590527 1.646819 1.401854 1.495231 1.512414 1.706700 1.225752 1.491913 1.173845 1.123310 1.381982 1.455114 1.192133 1.260585 1.158914 1.365508 1.400200 1.358241 1.540817 1.235265 1.211037 1.350097 1.209778 1.413433 1.322253 1.056630 2.161811 1.290615 1.464461 1.131817 1.503886 1.144309 1.377006 1.356020 2.040142 1.339695 2.054889 1.819264 1.156190 1.911183 1.648521 1.783800 1.716250 1.378490 1.808916 2.919803 1.695578 1.617340 1.150100 1.192033 1.188716 1.226370 1.147781 1.563985 1.556603 1.753305 1.326711 1.321096 1.329710 1.196754 1.103226 1.455222 1.493933 1.670984 1.356085 1.289195 1.408694 1.423241 1.242021 1.514726 1.188662 1.292346 1.546368 1.433608 1.457581 1.190757 1.221389 1.188864 1.641491 1.387083 1.480784 1.638425 1.378457 1.398264 2.151593 1.404220 1.526406 1.244232 1.402888 1.595506 1.414119 1.708655 1.404920 1.451377 1.827863 1.758611 1.546225 1.492507 1.857209 1.659063 1.929732 1.759686 1.686992 1.635247 1.665005 1.726668 1.867678 1.616788 1.918499 2.144751 1.753811 2.162406 2.356043 2.313865 1.736959 2.028054 1.946150 2.177335 2.072564 2.374161 1.673829 2.160891 2.279767 2.559776 2.032034 2.227108 2.232696 2.060469 1.830519 2.213209 2.101710 2.590699 2.743789 2.116861 2.043334 2.307798 2.055357 2.458846 2.340529 2.461599 2.531251 2.169028 2.282206 2.444858 2.624583 2.883861 2.555070 2.618717 2.824196 2.866381 2.870650 2.998256 2.833751 2.814727 3.004395 2.914734 2.895964 2.903493 2.965660 2.904373 2.877548 2.911167 2.920949 2.983759 2.791309 2.801492 2.618255 2.623431 2.646466 2.621591 2.807830 2.788870 2.719567 2.693895 2.760421 2.767218 2.806067 2.779324 2.784967 2.817646 2.849848 3.086718 2.808616 3.574965 3.431571 2.961342 4.048709 5.061351 5.144641 57.409194 57.409928 57.408683 57.416949 57.405747 57.410699 57.404151 57.399798 57.402072 57.388965 57.388063 57.370786 57.395613 57.394613 57.391574 57.381079 80.067024 80.069875 105.841209 105.847496 8.760621470504D+02 PT6317.500S Thu Jun 8 21:50:19 2017 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.441853 -0.203734 -0.066573 -0.043832 -0.375764 -0.381145 -0.419790 -0.406609 -0.410092 -0.419741 -0.240770 0.237746 -0.493355 0.260429 0.274380 -0.372981 -0.354172 -0.254578 -0.241807 -0.239146 0.224441 0.194252 0.182487 0.222051 0.207081 0.201464 0.199870 0.210766 0.197060 0.220790 0.206171 0.240326 0.238254 0.271943 0.361235 0.232129 0.273065 0.235801 0.236928 0.237274 0.00000 -9.96001 -9.94107 -9.93234 -9.93201 -9.93035 -9.92933 -9.91629 -9.91441 -9.91408 -9.91290 -9.91195 -9.90940 -9.90092 -9.90073 -9.90029 -1.02634 -0.92120 -0.85309 -0.80294 -0.78383 -0.73151 -0.72866 -0.69131 -0.68293 -0.67811 -0.66929 -0.60587 -0.57840 -0.57311 -0.55944 -0.54895 -0.52475 -0.50234 -0.49897 -0.47841 -0.45370 -0.43881 -0.43568 -0.42832 -0.41769 -0.41001 -0.40707 -0.40462 -0.39687 -0.38326 -0.38152 -0.38037 -0.37450 -0.37200 -0.35610 -0.34841 -0.33445 -0.32707 -0.32460 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13235 0.85945 0.94309 0.92582 1.13564 1.18877 1.11245 0.35883 0.41559 0.40005 1.13262 0.85895 0.97608 0.91971 1.01163 1.14684 1.18381 0.28182 0.35049 0.37708 1.15940 0.83091 0.82395 0.77024 0.91273 0.94026 1.15443 0.09490 0.08849 0.39382 1.16037 0.82958 0.93875 0.85385 0.68683 1.01435 1.01432 0.03559 0.27708 0.25615 1.17434 0.81420 0.73117 0.63027 0.85906 0.84065 0.92741 0.06193 0.11501 0.18869 1.17436 0.81421 0.73291 0.62608 0.89906 0.83842 0.88428 0.12625 0.11024 0.15692 1.17428 0.81423 0.72346 0.62752 0.87382 0.89141 0.89668 0.09485 0.13569 0.16916 1.17429 0.81423 0.72394 0.62234 0.86293 0.88775 0.90974 0.06746 0.14615 0.17961 1.17430 0.81429 0.72375 0.61597 0.88724 0.86114 0.90675 0.15897 0.07500 0.18050 1.17435 0.81414 0.73413 0.63579 0.80045 0.94038 0.88736 0.05157 0.23244 0.14222 1.17439 0.81398 0.73608 0.61953 0.87962 0.89983 0.78401 0.10845 0.08340 0.05226 1.17443 0.81382 0.77605 0.38404 0.92528 0.82191 0.82236 -0.12256 0.13506 0.09153 1.17427 0.81405 0.74372 0.56182 0.87524 0.88333 0.89826 0.05931 0.24493 0.22920 1.17446 0.81377 0.77787 0.36546 0.96019 0.78171 0.79070 -0.10393 0.09317 0.08930 1.17433 0.81384 0.75324 0.47155 0.88993 0.85587 0.87024 -0.09632 0.01680 -0.02962 1.17438 0.81400 0.75159 0.56201 0.92915 0.83216 0.84954 0.09959 0.16688 0.18112 1.17438 0.81402 0.75260 0.55669 0.90903 0.84740 0.85436 0.03575 0.20937 0.19673 1.17441 0.81411 0.75421 0.52948 0.90733 0.84356 0.85442 -0.01322 0.20342 0.17278 1.17441 0.81413 0.75439 0.53407 0.92303 0.83196 0.84994 0.07354 0.12584 0.14944 1.17443 0.81415 0.75682 0.52965 0.93107 0.82938 0.83756 0.14126 0.12832 0.09300 0.51843 0.25338 0.51128 0.29733 0.51160 0.30217 0.51693 0.26139 0.51196 0.28070 0.51328 0.28524 0.51328 0.28688 0.51201 0.28286 0.51285 0.29450 0.51515 0.26470 0.51096 0.26190 0.51336 0.24974 0.51518 0.25677 0.50564 0.20451 0.45878 0.18019 0.51640 0.25031 0.51252 0.21967 0.51575 0.25428 0.51572 0.25359 0.51556 0.25269 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.472054 -0.239019 -0.169132 -0.066871 -0.342725 -0.362721 -0.401099 -0.388428 -0.397894 -0.412826 -0.151549 0.178097 -0.484131 0.257301 0.280149 -0.360412 -0.350328 -0.240503 -0.230758 -0.235630 0.228184 0.191381 0.186229 0.221680 0.207343 0.201486 0.199832 0.205133 0.192651 0.220145 0.227135 0.236896 0.228051 0.289849 0.361037 0.233289 0.267804 0.229968 0.230684 0.231752 0.00000 9.55616130e-01 9.89093435e-01 1.51428229e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4289 2.5140 0.3849 3.5168 -85.2641 -119.7956 -122.8667 -5.1514 5.4331 -1.0453 24.0447 -10.4868 -13.5579 -5.1514 5.4331 -1.0453 -76.3686 -11.2949 -19.3413 -4.8971 16.9354 7.7617 -20.1221 4.0616 -21.6219 20.5858 -10884.1547 -877.1113 -609.0850 -73.3640 -200.5112 65.8671 86.4482 -105.4602 65.5305 -2133.9074 -2118.6220 -236.1625 -85.0172 1.5336 18.9653 0 -880.4439341 6.942E-9 2.906E-5 17.8766487,-7.7966857,-10.079963,-3.8299143,4.0393629,-0.7771835 C01 [X(C16H20N2O2)] 0.9556161 0.9890934 0.1514282 @ 0.000034733 -0.000002372 0.000059120 0.000043464 -0.000030482 -0.000016803 -0.000002940 -0.000056933 0.000026040 -0.000082137 -0.000053976 0.000073723 -0.000005102 0.000046131 -0.000036585 0.000013380 0.000037033 -0.000032522 0.000027092 0.000017002 -0.000012139 0.000009892 -0.000001729 -0.000005954 -0.000034607 0.000005936 0.000025862 0.000060805 0.000025170 0.000006125 -0.000087475 0.000052043 -0.000085909 0.000138832 0.000019482 -0.000067041 -0.000069001 0.000013038 -0.000012323 -0.000005317 0.000001190 0.000007566 0.000021950 0.000001811 -0.000015009 -0.000016742 0.000024261 -0.000029859 -0.000031951 -0.000010278 0.000012995 0.000011915 -0.000009777 0.000009395 0.000002186 0.000001018 -0.000017552 -0.000005558 -0.000011606 0.000008326 -0.000014680 -0.000003160 -0.000000855 0.000008629 -0.000019821 0.000017180 0.000009182 -0.000007770 0.000032473 -0.000010080 -0.000006530 0.000015053 -0.000002229 0.000017051 0.000004306 -0.000000584 0.000004697 0.000003158 -0.000008169 0.000000072 0.000021663 0.000001736 0.000006531 0.000012655 0.000001893 -0.000000447 0.000003113 0.000004557 0.000005391 0.000001659 -0.000006605 -0.000011512 -0.000007023 -0.000009442 -0.000001971 0.000012862 0.000025788 -0.000017198 -0.000004053 0.000003498 0.000013942 0.000004445 -0.000046354 -0.000014634 -0.000013007 0.000004998 -0.000001388 0.000010868 0.000019334 -0.000013689 -0.000011933 -0.000000328 0.000005421 0.000003408 -0.000002483 -0.000014614 -0.000004183 -0.000002077 -0.000007329 0.000000756 252.18339999999984 AuxInfo=1/0/N:20,9,18,19,7,8,16,17,5,6,13,10,15,12,11,14,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,13.3,14.3,16.3,17.2/rA:40OONN2CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s5;s6;s7s8;s3;s1s10;s4s11;s12;s2s13;s14;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000071109 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:20,9,18,19,7,8,16,17,5,6,13,10,15,12,11,14,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,13.3,14.3,16.3,17.2/rA:40OONN2CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s5;s6;s7s8;s3;s1s10;s4s11;s12;s2s13;s14;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11751.inp" -scrdir="/scratch/" chk=000071109-Freq.chk nprocshared=8 mem=31GB #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 000071109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000419 0.000096 0.074248 0.027248 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.274011e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1447.8285050206 240 560 240 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,9,18,19,7,8,16,17,5,6,13,10,15,12,11,14,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,13.3,14.3,16.3,17.2/rA:40OONN2CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s5;s6;s7s8;s3;s1s10;s4s11;s12;s2s13;s14;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.610156 0.000000 2.652018 5.805252 0.000000 3.689193 1.468989 4.562428 0.000000 3.468429 6.587539 1.492516 5.198060 0.000000 3.825208 6.714713 1.489876 5.592790 2.472024 0.000000 4.298580 8.001044 2.501950 6.647975 1.541704 2.940849 0.000000 4.595506 8.107460 2.498408 6.967588 2.938830 1.542122 2.534429 0.000000 5.144588 8.740051 2.946406 7.450872 2.542271 2.543251 1.545298 1.546183 0.000000 2.444164 4.384639 1.485987 3.146073 2.483856 2.489060 3.840098 3.842300 4.374528 0.000000 1.458903 3.683608 2.471461 2.485859 3.164838 3.766976 4.420836 4.878972 5.305858 1.565930 0.000000 2.419503 2.228962 3.787761 1.356749 4.604054 4.870335 5.913211 6.126271 6.710932 2.541307 1.510134 0.000000 2.865883 2.274212 4.735316 2.325275 5.737769 5.652598 6.902941 6.828322 7.608716 3.636108 2.633070 1.432755 0.000000 4.214591 1.408629 5.859985 2.338178 6.822580 6.717905 8.096708 8.004654 8.788696 4.585908 3.722362 2.250047 1.390556 0.000000 5.483842 2.451734 7.227897 3.707785 8.253325 7.988450 9.491555 9.254396 10.132244 5.982608 5.151965 3.705313 2.629275 1.463974 0.000000 5.769816 3.759219 7.739246 4.838652 8.855582 8.424999 9.949022 9.555640 10.534945 6.663649 5.787605 4.501338 3.156540 2.502338 1.422704 0.000000 6.715737 2.833210 8.267064 4.290007 9.229542 9.009234 10.557931 10.359454 11.201701 6.917667 6.182538 4.677800 3.861349 2.508490 1.422828 2.453662 0.000000 7.155046 4.908357 9.120440 6.120902 10.258789 9.747380 11.342268 10.867720 11.895169 8.042093 7.195424 5.888595 4.563192 3.794580 2.456716 1.409109 2.827798 0.000000 7.935599 4.242828 9.571244 5.698233 10.582554 10.255189 11.878718 11.578958 12.488047 8.253222 7.515944 6.024139 5.074798 3.798236 2.455871 2.825679 1.409635 2.447006 0.000000 8.132253 5.107986 9.958007 6.486772 11.052997 10.593887 12.241764 11.816288 12.811464 8.754498 7.960654 6.540133 5.364978 4.305236 2.841273 2.449449 2.450637 1.415576 1.414993 0.000000 3.169942 6.200063 2.119588 4.787831 1.105118 3.415017 2.184431 3.932870 3.502298 2.654121 2.787373 4.225206 5.409537 6.471741 7.917451 8.555312 8.876978 9.964053 10.241014 10.736108 0.000000 4.355389 6.795343 2.150571 5.372245 1.118253 2.766049 2.187396 3.368912 2.836908 2.800863 3.747214 5.037237 6.285173 7.225281 8.667482 9.399228 9.519201 10.792253 10.896750 11.481219 1.791682 0.000000 4.665007 6.935528 2.155412 5.783958 2.771263 1.118465 3.369380 2.182723 2.832299 2.816249 4.300848 5.303467 6.213187 7.131834 8.413114 8.983579 9.305602 10.292062 10.573521 11.027486 3.767817 2.594953 0.000000 3.802234 6.424041 2.113040 5.490614 3.412880 1.105346 3.934765 2.187307 3.504971 2.657816 3.855039 4.702494 5.248915 6.276861 7.434019 7.772306 8.476843 9.040013 9.650741 9.909427 4.220636 3.759687 1.793636 0.000000 3.908908 8.052526 2.781907 6.772546 2.170192 3.361994 1.107446 2.823370 2.183095 4.109925 4.374027 5.868489 6.700338 7.980902 9.327095 9.651891 10.482454 11.028661 11.760652 12.014780 2.477915 3.094969 4.060095 4.170783 0.000000 5.128727 8.659082 3.450200 7.252267 2.172818 3.936901 1.106605 3.503069 2.196228 4.646160 5.140455 6.630811 7.708108 8.859720 10.283053 10.803222 11.301454 12.206146 12.648275 13.068724 2.522717 2.485512 4.179221 4.977348 1.784555 0.000000 5.554406 8.829856 3.447391 7.753322 3.936660 2.173879 3.503048 1.106621 2.197050 4.651476 5.811077 6.957237 7.594314 8.716397 9.905945 10.175365 10.982983 11.440724 12.162688 12.378382 4.976886 4.181575 2.480449 2.527123 3.844167 4.358704 0.000000 4.243902 8.159450 2.774028 7.097513 3.354346 2.170155 2.819369 1.107641 2.182456 4.107884 4.853675 6.089185 6.615522 7.878917 9.069846 9.221869 10.268886 10.511982 11.439139 11.555780 4.162694 4.054792 3.091690 2.481250 2.656804 3.841544 1.786068 0.000000 5.837738 8.990348 3.373572 7.667231 2.831266 2.830859 2.181412 2.182191 1.109719 4.631773 5.749776 7.098521 8.105232 9.188039 10.553834 11.068123 11.529448 12.429898 12.841395 13.261409 3.844489 2.671278 2.664568 3.845956 3.095299 2.499604 2.501847 3.095223 0.000000 5.898937 9.742000 3.943825 8.466803 3.505106 3.506001 2.192291 2.192880 1.105983 5.407697 6.230970 7.659475 8.487250 9.717946 11.038199 11.357058 12.156479 12.704074 13.421734 13.679797 4.347966 3.850809 3.844828 4.351117 2.503765 2.558191 2.557326 2.504451 1.780377 0.000000 3.398142 4.382685 2.185222 3.046583 2.676996 3.028444 4.176366 4.415326 4.725034 1.111234 2.210546 2.928653 4.205580 4.909974 6.319176 7.186405 7.067779 8.540899 8.441612 9.103408 2.800144 2.557036 2.950877 3.352863 4.664865 4.798087 5.155620 4.886504 4.739889 5.811456 0.000000 2.817694 4.232703 2.108012 3.267134 3.397487 2.534054 4.604017 3.991945 4.853415 1.104807 2.183247 2.644687 3.417135 4.286220 5.565110 6.177689 6.505342 7.506618 7.777651 8.222684 3.713989 3.667988 2.853917 2.240947 4.832475 5.508236 4.616714 4.219062 5.105424 5.862217 1.794969 0.000000 2.117110 4.057731 2.884953 2.733457 3.031479 4.326099 4.306023 5.318895 5.433488 2.201068 1.110966 2.144941 3.376916 4.317732 5.755749 6.481607 6.682764 7.875739 8.041795 8.571352 2.311656 3.548612 4.760612 4.644790 4.299295 4.813042 6.320536 5.353891 5.823857 6.336361 2.453108 3.085509 0.000000 2.643717 3.335934 4.810398 3.352392 5.889866 5.653726 6.866679 6.657380 7.521957 3.984027 2.975571 2.236660 1.085223 2.243736 3.109225 3.145683 4.486964 4.517974 5.533508 5.553039 5.610670 6.584762 6.372321 5.173989 6.513952 7.732625 7.412028 6.277844 8.142362 8.306303 4.763121 3.719255 3.793827 0.000000 1.016398 5.384907 1.914859 4.357685 2.799611 2.995957 3.447452 3.609437 4.177145 2.266891 1.942275 3.173784 3.724010 5.059747 6.336000 6.603403 7.558096 7.978356 8.782839 8.973714 2.761321 3.767906 3.928571 3.088966 3.060091 4.371337 4.591017 3.245237 4.923423 4.910635 3.290387 2.683000 2.535580 3.475318 0.000000 5.109817 4.117585 7.207795 4.922682 8.352461 7.879410 9.328040 8.893440 9.895419 6.289563 5.377410 4.286683 2.856417 2.722235 2.185261 1.095491 3.448026 2.172653 3.921164 3.440354 8.078355 8.995977 8.545024 7.216274 8.944472 10.212645 9.523382 8.463750 10.509160 10.654431 6.956504 5.818371 6.128793 2.484515 5.910862 0.000000 6.849222 2.461168 8.170043 3.905087 9.030589 8.941512 10.436731 10.356593 11.107491 6.746703 6.095911 4.597663 4.104082 2.720585 2.177544 3.442619 1.094365 3.922136 2.180226 3.445135 8.660753 9.205418 9.124540 8.496779 10.461152 11.116774 10.989371 10.373509 11.343535 12.107421 6.725517 6.409003 6.489304 4.923262 7.665018 4.349180 0.000000 7.604065 5.882308 9.653803 7.009244 10.829226 10.229492 11.813289 11.249367 12.326981 8.686945 7.828990 6.626325 5.233859 4.671746 3.446913 2.171312 3.923229 1.095433 3.441055 2.181032 10.558136 11.434603 10.848279 9.477115 11.420757 12.707346 11.795321 10.803645 12.927328 13.073533 9.280453 8.127774 8.545245 4.979798 8.393328 2.496239 5.017559 0.000000 8.874787 4.876957 10.400824 6.345087 11.369881 11.076868 12.716211 12.446821 13.328632 9.032364 8.347526 6.839948 6.013373 4.677481 3.446156 3.921125 2.171326 3.440774 1.095447 2.179903 11.019616 11.609867 11.319252 10.492956 12.652648 13.454324 13.015922 12.364864 13.623656 14.291424 9.118023 8.568895 8.816474 6.553014 9.716865 5.016610 2.507903 4.348133 0.000000 9.184124 6.176390 11.025638 7.570682 12.137598 11.628000 13.312314 12.835481 13.861691 9.833845 9.048988 7.634414 6.444162 5.400741 3.936779 3.441570 3.443034 2.181992 2.182326 1.095506 11.825739 12.569430 12.062986 10.911583 13.068329 14.148637 13.370859 12.554531 14.319200 14.718127 10.185394 9.276519 9.660930 6.580979 10.020401 4.343876 4.351054 2.514130 2.513932 0.000000 C16H20N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,9,18,19,7,8,16,17,5,6,13,10,15,12,11,14,4,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,13.3,14.3,16.3,17.2/rA:40OONN2CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s3;s5;s6;s7s8;s3;s1s10;s4s11;s12;s2s13;s14;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1499145 0.1085013 0.1048691 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= 12880 NPrTT= 65460 LenC2= 10442 LenP2D= 33007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.62D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 225 225 225 225 225 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -880.138838610147 -880.187151742306 -0.048313132159 -880.379894718641 -0.192742976335 -880.394893724002 -0.014999005361 -880.440473398161 -0.045579674159 -880.443655460861 -0.003182062700 -880.443837621835 -0.000182160974 -880.443869965199 -0.000032343364 -880.443882504630 -0.000012539432 -880.443861505001 0.000020999629 -880.443861190553 0.000000314448 -880.443861892720 -0.000000702167 -880.443861975091 -0.000000082371 -880.443862028842 -0.000000053752 -880.443862030969 -0.000000002127 -880.443862031068 -0.000000000099 -880.443862031111 -0.000000000043 -880.443862031109 0.000000000002 -880.443862031 18 8.760624616056e+02 -4.946179060194e+03 1.741844231537e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391490. IVT= 195190 IEndB= 195190 NGot= 4160749568 MDV= 3742356719 LenX= 3742356719 LenY= 3742298678 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208163. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 5.64D+02 1.60D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.78D+02 3.73D+00. 120 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 7.65D-01 1.15D-01. 120 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 3.41D-04 1.32D-03. 76 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 6.36D-08 2.34D-05. 7 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 6.62D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.56D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 565 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.525 -16.787 171.463 -13.373 -13.389 125.204 481.138 -39.852 357.455 -35.985 -54.778 216.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2114.200S Thu Jun 8 21:54:47 2017 -18.83577 -18.74069 -14.04213 -14.01326 -9.97146 -9.96001 -9.94107 -9.93234 -9.93201 -9.93034 -9.92933 -9.91629 -9.91441 -9.91408 -9.91291 -9.91195 -9.90939 -9.90091 -9.90073 -9.90029 -1.02634 -0.92119 -0.85309 -0.80294 -0.78383 -0.73150 -0.72866 -0.69131 -0.68293 -0.67811 -0.66929 -0.60587 -0.57840 -0.57311 -0.55943 -0.54895 -0.52475 -0.50234 -0.49897 -0.47841 -0.45369 -0.43881 -0.43568 -0.42832 -0.41769 -0.41001 -0.40707 -0.40462 -0.39687 -0.38326 -0.38152 -0.38037 -0.37450 -0.37200 -0.35611 -0.34840 -0.33446 -0.32707 -0.32460 -0.31744 -0.31356 -0.30492 -0.29264 -0.28528 -0.28299 -0.27568 -0.26327 -0.25289 -0.25178 -0.23352 -0.21184 -0.20297 -0.19252 -0.08131 -0.04435 -0.01922 0.01519 0.02960 0.05687 0.08140 0.08857 0.09157 0.09244 0.09469 0.10408 0.10463 0.10888 0.11819 0.11968 0.12219 0.12912 0.13123 0.13857 0.14199 0.14607 0.15336 0.15755 0.16422 0.16798 0.18350 0.18642 0.19156 0.19213 0.19455 0.19833 0.20478 0.20606 0.21193 0.21306 0.21728 0.23371 0.24281 0.24851 0.24978 0.26029 0.26725 0.27082 0.27487 0.28276 0.29168 0.29831 0.30159 0.30526 0.31463 0.32270 0.32806 0.33202 0.34030 0.34564 0.34788 0.35150 0.35633 0.35936 0.36317 0.36901 0.37338 0.37915 0.38376 0.39034 0.39513 0.40763 0.41236 0.41982 0.42124 0.43192 0.44099 0.44417 0.45973 0.46139 0.46787 0.47085 0.48169 0.48689 0.49272 0.49723 0.51282 0.52508 0.55293 0.55703 0.56329 0.58487 0.58843 0.60378 0.61880 0.63869 0.64457 0.64969 0.65889 0.68206 0.70095 0.72592 0.73296 0.74504 0.76683 0.80649 0.81905 0.82894 0.84336 0.86679 0.89311 0.89712 0.90848 0.92676 0.93180 0.93654 0.94942 0.95739 0.98236 0.99113 1.00185 1.00648 1.02578 1.03496 1.03776 1.05101 1.06472 1.07666 1.10045 1.10831 1.12681 1.13564 1.15288 1.15688 1.17220 1.18117 1.19195 1.20875 1.22873 1.24414 1.26882 1.30765 1.37019 1.38665 1.39483 1.43602 1.45575 1.48911 1.54472 1.74752 1.75905 22.30508 22.46328 22.47957 22.50630 22.54833 22.57268 22.57597 22.59336 22.61084 22.64517 22.65967 22.66488 22.67457 22.69157 22.74322 22.77559 31.49440 31.53379 41.51453 41.55123 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.472130 -0.239020 -0.168991 -0.066798 -0.342708 -0.362801 -0.401063 -0.388141 -0.397992 -0.413002 -0.151360 0.177887 -0.483934 0.257277 0.280215 -0.360400 -0.350315 -0.240482 -0.230791 -0.235605 0.228161 0.191345 0.186211 0.221690 0.207321 0.201500 0.199774 0.205038 0.192655 0.220139 0.227164 0.236912 0.228059 0.289689 0.361000 0.233283 0.267803 0.229973 0.230693 0.231744 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 O O N N C C C C C C C C C C C C C C C C -0.111130 -0.239020 -0.168991 -0.066798 0.076798 0.045100 0.007758 0.016670 0.014802 0.051074 0.076699 0.177887 -0.194245 0.257277 0.280215 -0.127117 -0.082512 -0.010509 -0.000097 -0.003861 0.00000 9.47135705e-01 8.34997012e-01 5.66479070e-01 3.08524839e+02 -1.67868496e+01 1.71463436e+02 -1.33726339e+01 -1.33893149e+01 1.25204433e+02 -27.7487 -5.8501 -4.5695 0.0006 0.0009 0.0011 8.0863 21.8404 29.1576 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.3262 21.6097 29.0926 52.5493 60.1975 86.0828 91.6761 123.6312 172.1671 201.1064 217.7648 227.2931 303.9658 308.1029 342.5535 351.8053 390.2314 400.1006 406.1707 441.5595 446.3219 454.6045 485.2983 530.2587 565.3465 614.2720 635.7740 665.4526 682.5402 696.5521 719.2052 745.4809 775.7776 793.0598 800.3474 831.1338 849.7719 850.5329 854.0274 866.5481 882.7191 901.1389 916.4119 931.6598 952.6890 982.6485 983.2523 988.9042 990.8360 999.9692 1001.2200 1016.1629 1030.4996 1047.3581 1052.7839 1080.5443 1082.8824 1105.3747 1118.0450 1148.2268 1153.4151 1161.6268 1174.9388 1178.3858 1193.4484 1237.7238 1247.1489 1262.1713 1268.2802 1272.2712 1288.6873 1299.0626 1319.8594 1325.3568 1332.0975 1340.1278 1350.6735 1357.2812 1374.1611 1379.3239 1386.4254 1400.8924 1436.6737 1451.7227 1453.1392 1456.3123 1461.6058 1465.3069 1468.7993 1480.3174 1482.7846 1570.9403 1589.6571 1618.9498 2873.5984 2879.3164 2944.8668 2955.0896 2972.0023 2985.7128 2987.6169 3034.3940 3037.1967 3042.2639 3047.8317 3055.5124 3057.0026 3129.0716 3135.1444 3137.9468 3150.0572 3161.5360 3172.4320 3263.5114 3.7571 4.3185 4.1249 4.3046 4.3491 4.5466 5.3194 4.9668 3.3633 4.6999 3.2920 2.1434 3.6877 2.6231 2.9371 4.8412 2.1966 2.8064 4.5265 3.9535 2.8493 4.1879 3.8264 2.4593 2.3894 6.4593 6.0468 4.8970 2.9837 2.0829 3.1510 1.1469 1.7857 3.0238 1.5735 10.4406 1.6887 1.4603 1.8035 1.4836 2.7093 2.4322 8.6852 1.4331 1.3103 5.3643 1.3880 4.6693 3.1293 2.7873 1.3267 2.5378 1.9427 2.6377 3.2325 1.6177 1.4851 2.4906 2.5655 1.2729 2.2069 1.6023 1.0776 1.2870 1.1187 4.4676 1.5385 1.2952 1.2273 1.1969 1.2670 1.3943 1.2762 1.3548 1.3585 1.4168 1.4950 1.4636 1.6192 2.8992 1.8620 4.9873 2.3620 1.1592 1.2569 1.9271 1.0996 1.0988 1.0917 1.2814 2.0420 6.5736 6.7237 6.1345 1.0709 1.0699 1.0775 1.0707 1.0630 1.0615 1.0617 1.0896 1.0930 1.0926 1.1028 1.0969 1.1037 1.0849 1.0634 1.0883 1.0935 1.0967 1.1004 1.0990 0.0007 0.0012 0.0021 0.0070 0.0093 0.0199 0.0263 0.0447 0.0587 0.1120 0.0920 0.0652 0.2007 0.1467 0.2031 0.3530 0.1971 0.2647 0.4400 0.4542 0.3344 0.5099 0.5310 0.4074 0.4499 1.4360 1.4401 1.2777 0.8190 0.5954 0.9603 0.3755 0.6332 1.1205 0.5938 4.2493 0.7185 0.6224 0.7750 0.6564 1.2438 1.1637 4.2975 0.7329 0.7007 3.0518 0.7906 2.6903 1.8101 1.6421 0.7836 1.5439 1.2155 1.7048 2.1109 1.1129 1.0260 1.7930 1.8895 0.9888 1.7298 1.2739 0.8765 1.0529 0.9388 4.0325 1.4099 1.2157 1.1631 1.1415 1.2397 1.3864 1.3099 1.4021 1.4203 1.4992 1.6069 1.5886 1.8015 3.2498 2.1088 5.7667 2.8724 1.4393 1.5638 2.4080 1.3840 1.3900 1.3877 1.6544 2.6453 9.5582 10.0107 9.4731 5.2100 5.2259 5.5057 5.5090 5.5319 5.5752 5.5832 5.9112 5.9406 5.9580 6.0360 6.0338 6.0769 6.2587 6.1585 6.3137 6.3929 6.4583 6.5253 6.8965 2.3499 0.6783 0.4986 0.6086 4.6617 0.2996 1.7770 2.7858 4.8745 5.0835 0.2587 0.1007 4.2003 5.8335 0.3796 0.9967 8.8112 0.0137 2.8145 0.1548 0.2335 0.3673 5.4565 2.3695 3.5872 0.0276 5.4395 7.0024 13.4279 35.4200 4.5233 53.0908 72.6007 29.7300 2.6297 11.5329 8.2860 7.2894 7.4568 30.2147 8.4447 1.2354 7.3049 4.6306 4.0711 4.5070 0.0691 3.8244 20.2194 16.8340 0.2821 22.2296 10.5312 32.1069 34.6266 5.5178 12.1844 41.9911 7.2453 8.9843 23.4778 8.8389 3.4531 28.1782 0.7959 1.1292 17.1958 3.4196 8.9857 8.0390 20.3548 23.8905 29.1065 2.1447 7.1096 0.2611 3.0175 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