Gaussian 09 GINC-KIMIK2019 CBGUSER 000205687 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.16749999999985 0 1 AuxInfo=1/0/N:19,20,21,9,11,15,14,10,8,13,16,17,18,12,5,6,7,1,2,3,4/E:(1,2)(6,7)(11,12)(19,20)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:42O1OOONNNCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s5s8;s5s9;s1s6s7;s7;s13;s13;s2s15;s3s14;s4s16s17;s2;s3;s4;s8;s9;s9;s10;s10;s11;s11;s5;s6;s7;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15148.inp" -scrdir="/scratch/" chk=000205687.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205687 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 16 16 16 16 14 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 17 19 19 19 20 20 20 21 21 21 12 16 19 17 20 18 21 10 11 29 8 12 30 12 13 31 9 10 22 11 23 24 25 26 27 28 14 15 17 32 16 33 18 18 34 35 36 37 38 39 40 41 42 1.2172 1.368 1.4522 1.3647 1.4522 1.3924 1.4584 1.4941 1.4986 1.025 1.4847 1.4089 1.0124 1.4266 1.4252 1.0218 1.5493 1.5563 1.1221 1.5431 1.1022 1.1034 1.105 1.1126 1.1119 1.1045 1.3971 1.4105 1.4062 1.0967 1.4026 1.085 1.4149 1.4149 1.096 1.093 1.0959 1.0929 1.0965 1.0957 1.0935 1.0938 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 18 10 10 11 8 8 12 12 12 13 6 6 6 9 9 10 8 8 8 11 11 23 5 5 5 8 8 25 5 5 5 9 9 27 1 1 6 7 7 14 13 13 17 13 13 16 2 2 15 3 3 14 4 4 16 2 2 2 34 34 35 3 3 3 37 37 38 4 4 4 40 40 41 2 3 4 5 5 5 6 6 6 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 20 21 11 29 29 12 30 30 13 31 31 9 10 22 10 22 22 11 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 6 7 7 14 15 15 17 32 32 16 33 33 15 18 18 14 18 18 16 17 17 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 119.1715 119.3307 112.2662 105.8222 109.6643 109.7245 119.5218 116.9295 122.3459 125.0729 119.1892 115.6741 111.7641 110.0657 108.2348 105.334 110.7565 110.693 106.0406 112.0906 110.5152 111.5934 111.2848 105.4207 108.0736 111.8674 107.6452 113.2135 109.5465 106.3391 108.1218 107.3361 111.2683 110.6444 112.4766 106.8862 122.1291 124.1741 113.6829 122.751 116.2904 120.9429 119.279 121.7488 118.9721 119.0851 122.3819 118.5312 111.7763 126.9847 121.2387 111.7711 127.0414 121.1872 120.8492 121.0444 118.0809 101.8989 108.7506 111.3101 111.7892 111.8456 110.896 108.7741 101.7717 111.364 111.7215 111.0165 111.8241 110.1512 102.3463 110.1451 111.6416 110.5943 111.6869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 16 16 16 20 20 17 17 17 21 21 18 18 18 11 11 11 29 29 29 10 10 10 29 29 29 12 12 12 30 30 30 8 8 30 30 13 13 31 31 12 12 31 31 6 6 6 10 10 10 22 22 22 6 6 6 9 9 9 22 22 22 8 8 8 23 23 23 24 24 24 7 7 15 15 7 7 14 14 13 13 32 32 13 13 33 33 2 2 15 15 3 3 14 14 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 19 19 19 17 17 20 20 20 18 18 21 21 21 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 15 18 34 35 36 14 18 37 38 39 16 17 40 41 42 8 25 26 8 25 26 9 27 28 9 27 28 9 10 22 9 10 22 1 7 1 7 1 6 1 6 14 15 14 15 11 23 24 11 23 24 11 23 24 5 25 26 5 25 26 5 25 26 5 27 28 5 27 28 5 27 28 17 32 17 32 16 33 16 33 3 18 3 18 2 18 2 18 4 17 4 17 4 16 4 16 -167.5933 12.6228 157.9673 -83.8598 38.6015 168.4859 -11.7082 83.8346 -158.1227 -38.8292 91.1798 -90.6941 60.9156 179.7623 -61.3413 25.3346 150.6258 -92.9023 -92.9456 32.3457 148.8176 -25.29 94.102 -149.28 92.9501 -147.658 -31.04 -109.3918 133.9303 12.8374 58.3749 -58.3031 -179.396 -5.3213 175.9813 -172.3998 8.9027 0.4418 179.1085 -176.5241 2.1425 2.6197 -178.8112 179.6808 -1.7501 -119.3983 2.6042 119.8799 0.1096 122.1121 -120.6122 119.8295 -118.168 -0.8923 104.9814 -19.5087 -138.0041 -15.6477 -140.1378 101.3668 -135.4096 100.1003 -18.3951 15.4198 -101.8606 138.6804 -106.8996 135.82 16.361 135.6421 18.3617 -101.0973 -179.6235 0.4933 1.8723 -178.0109 179.319 -1.1856 -2.0841 177.4113 -178.6223 1.5588 1.2642 -178.5547 179.0685 -1.1334 -0.4465 179.3517 2.3507 -175.8296 -177.4146 4.4051 -2.5903 175.5863 177.199 -4.6244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 252 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 42 42 42 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= 14196 NPrTT= 72135 LenC2= 11328 LenP2D= 35356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.55D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00300 0.00442 0.00517 0.00709 0.00743 0.00906 0.00979 0.01015 0.01302 0.01355 0.01382 0.01551 0.01777 0.01867 0.01942 0.01974 0.02023 0.02053 0.02095 0.02121 0.02305 0.02572 0.02664 0.03012 0.03919 0.04604 0.04610 0.04871 0.05005 0.05326 0.05465 0.05795 0.06197 0.06253 0.07093 0.08440 0.08590 0.08799 0.09974 0.10026 0.10123 0.10149 0.10604 0.10676 0.10878 0.11251 0.13597 0.15486 0.15841 0.15923 0.15976 0.15986 0.16001 0.16004 0.16015 0.16050 0.16098 0.16148 0.16745 0.16955 0.18897 0.21419 0.21866 0.22507 0.23027 0.23635 0.23741 0.24378 0.24697 0.24982 0.25010 0.25346 0.25821 0.25985 0.27299 0.28100 0.31119 0.31443 0.31701 0.32364 0.32500 0.32589 0.33164 0.33212 0.33315 0.33348 0.33464 0.33724 0.34056 0.34104 0.34139 0.34205 0.34283 0.34405 0.34420 0.34471 0.34719 0.35240 0.35485 0.36472 0.37269 0.38444 0.39375 0.41115 0.41546 0.42756 0.43599 0.43760 0.44043 0.44558 0.45447 0.45648 0.46419 0.46772 0.48037 0.50801 0.52912 0.59465 0.86595 RFO step: Lambda=-1.04728119D-07. 1 2 3 0.00189674 0.00000259 0.00000000 0.00000174 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 2.39602 2.66083 2.79623 2.67470 2.79784 2.68178 2.80593 2.81273 2.82196 1.94997 2.78371 2.64195 1.93130 2.66039 2.68616 1.93108 2.96580 2.96233 2.08224 2.96878 2.08783 2.08570 2.08295 2.09173 2.09014 2.08505 2.67967 2.68161 2.66116 2.06044 2.66486 2.07116 2.68833 2.68950 2.08031 2.08268 2.09273 2.08768 2.08018 2.09139 2.08751 2.08076 2.08961 2.04009 2.00473 1.97564 1.81548 1.94658 1.94691 2.12458 2.05519 2.10342 2.23295 2.04877 2.00146 1.96390 1.96347 1.83167 1.80112 1.95950 1.94840 1.83736 1.91685 1.93653 1.95372 1.95000 1.87037 1.86308 1.95187 1.88970 1.96694 1.90069 1.88974 1.86773 1.88940 1.93054 1.91804 1.97600 1.88071 2.14082 2.16720 1.97516 2.15272 2.03981 2.09055 2.07690 2.11036 2.09593 2.10765 2.12270 2.05274 2.03124 2.15297 2.09613 2.04825 2.10391 2.12868 2.09842 2.11962 2.06510 1.83225 1.93474 1.92073 1.93566 1.91701 1.92174 1.93625 1.83842 1.91952 1.93009 1.92150 1.91656 1.92366 1.84273 1.92129 1.92907 1.92308 1.92264 -2.28509 0.93771 -3.12573 -1.03457 1.09556 2.07766 -1.13605 1.02136 3.11032 -1.10866 1.90510 -1.22644 1.04336 3.12697 -1.08148 0.66572 2.82445 -1.37812 -1.43504 0.72370 2.80431 -0.57085 1.49567 -2.73063 1.52968 -2.68698 -0.63010 -2.14194 2.11567 -0.00621 0.99878 -1.02680 3.13451 0.01805 -3.12628 -3.12264 0.01621 0.01312 -3.12569 -3.12847 0.01591 -0.00376 3.12197 3.13782 -0.01963 -1.98719 0.11900 2.18363 0.13366 2.23985 -1.97870 2.23413 -1.94286 0.12177 1.62975 -0.51964 -2.61689 -0.49140 -2.64078 1.54516 -2.59945 1.53436 -0.56289 0.26157 -1.78621 2.39313 -1.82022 2.41517 0.31133 2.36510 0.31731 -1.78653 -3.13595 0.00284 0.02194 -3.12246 3.12179 -0.00441 -0.03506 3.12192 3.09037 0.02199 -0.04845 -3.11682 -3.05898 0.00421 0.06783 3.13102 -0.03599 3.09586 -3.09348 0.03837 0.01357 -3.11816 3.07965 -0.05208 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00004 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00008 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00000 -0.00002 0.00002 0.00007 -0.00006 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 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-0.00096 -0.00105 -0.00104 -0.00088 -0.00097 -0.00095 -0.00099 -0.00108 -0.00106 -0.00156 -0.00161 -0.00147 -0.00174 -0.00179 -0.00165 -0.00174 -0.00179 -0.00165 0.00029 -0.00017 0.00015 -0.00030 -0.00007 0.00000 0.00006 0.00013 -0.00012 -0.00020 0.00033 0.00026 -0.00008 -0.00022 -0.00015 -0.00030 -0.00036 0.00001 -0.00019 0.00018 0.00032 -0.00006 0.00041 0.00003 0.00004 0.00010 -0.00002 0.00015 -0.00007 -0.00009 -0.00009 -0.00007 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00000 -0.00003 -0.00016 -0.00001 0.00015 -0.00002 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00005 0.00000 -0.00007 -0.00001 0.00004 -0.00002 -0.00010 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00003 0.00000 0.00010 -0.00021 -0.00006 0.00011 0.00000 0.00015 -0.00007 0.00007 0.00000 -0.00005 0.00005 0.00000 0.00003 -0.00007 0.00003 -0.00012 0.00009 0.00004 0.00001 0.00014 -0.00018 0.00023 -0.00018 -0.00003 -0.00001 0.00003 -0.00004 0.00005 -0.00006 0.00001 0.00019 -0.00002 -0.00001 -0.00009 -0.00001 -0.00006 -0.00001 -0.00003 0.00005 -0.00001 -0.00001 0.00002 -0.00014 -0.00002 0.00016 0.00002 -0.00002 0.00001 -0.00012 0.00010 0.00002 0.00021 -0.00041 0.00020 0.00053 -0.00043 -0.00009 0.00003 0.00008 0.00006 0.00000 0.00003 -0.00019 -0.00003 0.00009 0.00006 -0.00025 0.00014 -0.00001 -0.00005 0.00011 0.00009 -0.00020 0.00012 -0.00007 -0.00032 -0.00037 -0.00026 -0.00021 -0.00034 -0.00142 -0.00134 0.00030 0.00003 0.00011 -0.00258 -0.00279 -0.00001 -0.00021 -0.00018 -0.00001 0.00007 0.00008 -0.00025 -0.00017 -0.00016 0.00132 0.00132 0.00122 0.00147 0.00146 0.00137 0.00023 0.00041 0.00038 -0.00080 -0.00062 -0.00065 -0.00103 -0.00128 0.00003 -0.00022 -0.00076 -0.00050 -0.00108 -0.00083 0.00007 0.00006 0.00039 0.00038 0.00210 0.00246 0.00241 0.00195 0.00231 0.00226 0.00197 0.00233 0.00228 -0.00134 -0.00140 -0.00141 -0.00126 -0.00132 -0.00133 -0.00131 -0.00138 -0.00139 -0.00207 -0.00212 -0.00196 -0.00238 -0.00243 -0.00227 -0.00238 -0.00242 -0.00227 -0.00008 -0.00036 -0.00006 -0.00035 0.00044 0.00015 0.00043 0.00014 -0.00038 -0.00044 -0.00010 -0.00015 -0.00034 -0.00029 -0.00006 -0.00002 -0.00036 -0.00016 -0.00040 -0.00020 0.00069 0.00048 0.00078 0.00057 2.39606 2.66094 2.79621 2.67485 2.79777 2.68169 2.80584 2.81266 2.82196 1.94995 2.78369 2.64196 1.93129 2.66035 2.68619 1.93108 2.96578 2.96217 2.08223 2.96893 2.08781 2.08573 2.08294 2.09176 2.09014 2.08505 2.67973 2.68161 2.66109 2.06042 2.66490 2.07115 2.68823 2.68948 2.08031 2.08267 2.09271 2.08767 2.08021 2.09135 2.08751 2.08079 2.08961 2.04019 2.00452 1.97559 1.81559 1.94658 1.94706 2.12451 2.05525 2.10342 2.23290 2.04882 2.00147 1.96393 1.96340 1.83170 1.80100 1.95960 1.94844 1.83737 1.91700 1.93635 1.95395 1.94982 1.87034 1.86307 1.95190 1.88966 1.96699 1.90063 1.88975 1.86792 1.88939 1.93053 1.91796 1.97599 1.88065 2.14081 2.16717 1.97521 2.15271 2.03979 2.09057 2.07675 2.11034 2.09609 2.10767 2.12267 2.05275 2.03112 2.15307 2.09615 2.04845 2.10350 2.12889 2.09895 2.11918 2.06501 1.83228 1.93482 1.92079 1.93566 1.91703 1.92156 1.93621 1.83851 1.91958 1.92983 1.92164 1.91655 1.92361 1.84284 1.92137 1.92887 1.92320 1.92257 -2.28541 0.93734 -3.12600 -1.03478 1.09522 2.07624 -1.13739 1.02166 3.11035 -1.10856 1.90252 -1.22923 1.04336 3.12676 -1.08167 0.66571 2.82452 -1.37804 -1.43529 0.72352 2.80415 -0.56952 1.49699 -2.72941 1.53116 -2.68552 -0.62873 -2.14171 2.11608 -0.00583 0.99797 -1.02742 3.13385 0.01702 -3.12756 -3.12262 0.01599 0.01236 -3.12619 -3.12955 0.01508 -0.00369 3.12203 3.13821 -0.01925 -1.98509 0.12146 2.18604 0.13561 2.24216 -1.97644 2.23611 -1.94053 0.12405 1.62841 -0.52104 -2.61830 -0.49265 -2.64210 1.54382 -2.60076 1.53298 -0.56428 0.25950 -1.78833 2.39117 -1.82261 2.41275 0.30906 2.36272 0.31489 -1.78880 -3.13603 0.00247 0.02187 -3.12281 3.12223 -0.00426 -0.03463 3.12206 3.08999 0.02156 -0.04854 -3.11697 -3.05932 0.00392 0.06776 3.13101 -0.03635 3.09570 -3.09388 0.03817 0.01426 -3.11767 3.08043 -0.05151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000015 0.008498 0.001897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.834685e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 17 19 19 19 20 20 20 21 21 21 12 16 19 17 20 18 21 10 11 29 8 12 30 12 13 31 9 10 22 11 23 24 25 26 27 28 14 15 17 32 16 33 18 18 34 35 36 37 38 39 40 41 42 1.2679 1.4081 1.4797 1.4154 1.4806 1.4191 1.4848 1.4884 1.4933 1.0319 1.4731 1.3981 1.022 1.4078 1.4215 1.0219 1.5694 1.5676 1.1019 1.571 1.1048 1.1037 1.1022 1.1069 1.1061 1.1034 1.418 1.419 1.4082 1.0903 1.4102 1.096 1.4226 1.4232 1.1009 1.1021 1.1074 1.1048 1.1008 1.1067 1.1047 1.1011 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 17 18 10 10 11 8 8 12 12 12 13 6 6 6 9 9 10 8 8 8 11 11 23 5 5 5 8 8 25 5 5 5 9 9 27 1 1 6 7 7 14 13 13 17 13 13 16 2 2 15 3 3 14 4 4 16 2 2 2 34 34 35 3 3 3 37 37 38 4 4 4 40 40 41 2 3 4 5 5 5 6 6 6 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 20 21 11 29 29 12 30 30 13 31 31 9 10 22 10 22 22 11 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 6 7 7 14 15 15 17 32 32 16 33 33 15 18 18 14 18 18 16 17 17 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 116.8885 114.8626 113.196 104.0193 111.5309 111.55 121.7292 117.7536 120.5172 127.9386 117.386 114.6753 112.5233 112.4986 104.947 103.1967 112.2712 111.635 105.2728 109.8276 110.9548 111.9399 111.7267 107.1644 106.7468 111.8337 108.2716 112.6971 108.9013 108.2743 107.0129 108.2547 110.6119 109.8959 113.2165 107.757 122.6599 124.1715 113.1683 123.3416 116.8724 119.7799 118.9974 120.9145 120.088 120.7594 121.6215 117.6136 116.3812 123.3558 120.0995 117.3559 120.5452 121.9645 120.2307 121.4452 118.3217 104.9804 110.8523 110.0495 110.9053 109.8364 110.1078 110.9388 105.3335 109.9803 110.5858 110.094 109.8109 110.2174 105.5806 110.0817 110.5277 110.1844 110.1593 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 16 16 16 20 20 17 17 17 21 21 18 18 18 11 11 11 29 29 29 10 10 10 29 29 29 12 12 12 30 30 30 8 8 30 30 13 13 31 31 12 12 31 31 6 6 6 10 10 10 22 22 22 6 6 6 9 9 9 22 22 22 8 8 8 23 23 23 24 24 24 7 7 15 15 7 7 14 14 13 13 32 32 13 13 33 33 2 2 15 15 3 3 14 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 16 16 19 19 19 17 17 20 20 20 18 18 21 21 21 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 15 18 34 35 36 14 18 37 38 39 16 17 40 41 42 8 25 26 8 25 26 9 27 28 9 27 28 9 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.16749999999985 AuxInfo=1/0/N:19,20,21,9,11,15,14,10,8,13,16,17,18,12,5,6,7,1,2,3,4/E:(1,2)(6,7)(11,12)(19,20)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:42O1OOONNNCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s5s8;s5s9;s1s6s7;s7;s13;s13;s2s15;s3s14;s4s16s17;s2;s3;s4;s8;s9;s9;s10;s10;s11;s11;s5;s6;s7;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.533044 0.000000 4.557235 4.956824 0.000000 6.535199 2.954090 2.957320 0.000000 5.233970 10.238577 9.752006 11.275522 0.000000 2.300141 7.037713 6.527942 7.912842 3.373945 0.000000 2.338251 4.698639 4.770925 5.637263 5.703106 2.373746 0.000000 2.802101 8.453546 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13240 0.85930 0.96755 0.83424 1.29645 1.05458 1.07817 0.43183 0.20652 0.39662 1.13226 0.85941 0.94186 0.88867 1.02963 1.13032 1.29802 0.18297 0.34043 0.46176 1.13227 0.85939 0.94363 0.88776 1.10234 1.05617 1.29757 0.26264 0.24821 0.46172 1.13227 0.85944 0.93502 0.92162 1.02347 1.36281 1.06638 0.23973 0.45391 0.30622 1.15951 0.83081 0.85146 0.74960 1.10697 0.93513 0.96277 0.36418 0.10644 0.17263 1.15914 0.83118 0.81889 0.72386 0.94174 0.95795 1.21340 0.13265 0.14749 0.51956 1.15910 0.83119 0.81582 0.75613 0.95689 0.96564 1.19999 0.17004 0.16913 0.50481 1.17440 0.81410 0.73446 0.56034 0.80958 0.89915 0.86825 0.00952 0.15974 0.03235 1.17430 0.81419 0.72828 0.60902 0.86594 0.92256 0.88131 0.08913 0.24383 0.14132 1.17436 0.81419 0.73237 0.64958 0.83328 0.90310 0.88851 0.13381 0.25361 0.13115 1.17435 0.81426 0.73307 0.62003 0.90278 0.91418 0.80778 0.14028 0.24733 0.10248 1.17444 0.81439 0.79193 0.11184 0.85772 0.86686 0.78938 0.09398 0.06211 0.14954 1.17438 0.81404 0.76650 0.29325 0.81370 0.96218 0.80436 -0.10146 -0.32829 0.19974 1.17421 0.81401 0.73864 0.59457 0.91430 0.93339 0.82639 0.10524 0.18631 0.24528 1.17420 0.81408 0.73503 0.57426 0.89684 0.92275 0.85896 0.26062 0.17467 0.28708 1.17438 0.81386 0.77256 0.29411 0.90254 0.83659 0.82245 -0.12406 -0.00625 0.19985 1.17438 0.81381 0.77150 0.30960 0.96178 0.78365 0.81584 -0.11826 -0.01680 0.21211 1.17420 0.81401 0.74593 0.30710 0.76024 0.91657 0.93439 -0.03444 0.15214 0.27364 1.17433 0.81424 0.75228 0.68480 0.70085 0.98981 0.95547 0.05851 0.18912 0.19352 1.17433 0.81424 0.75225 0.68470 0.74248 0.94550 0.95931 0.07128 0.17562 0.19325 1.17437 0.81419 0.75106 0.67728 0.92292 0.97130 0.74604 0.18021 0.20537 0.08574 0.50344 0.21619 0.51433 0.26011 0.51431 0.24258 0.51329 0.24362 0.51389 0.25919 0.51481 0.26022 0.51657 0.25875 0.51183 0.23929 0.50314 0.22757 0.49913 0.21124 0.49706 0.17329 0.51574 0.23508 0.51708 0.25701 0.52197 0.26262 0.51198 0.23728 0.52213 0.26424 0.51652 0.25435 0.51223 0.23866 0.51840 0.25451 0.51729 0.24829 0.51873 0.25688 -2.2428 -3.0672 -0.5705 3.8424 -106.1038 -119.7517 -125.6505 -10.6716 -11.8369 0.9917 11.0648 -2.5830 -8.4818 -10.6716 -11.8369 0.9917 -312.3542 11.8622 55.2974 -10.4166 11.5491 -36.0213 -27.6136 8.8609 9.9764 4.0479 -12683.7678 -1482.2970 -473.3972 226.4224 -819.8154 -21.3508 -25.7187 -192.4995 -13.7129 -2014.8682 -2080.9359 -327.9052 80.6036 -29.3843 37.4724 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.16749999999985 AuxInfo=1/0/N:19,20,21,9,11,15,14,10,8,13,16,17,18,12,5,6,7,1,2,3,4/E:(1,2)(6,7)(11,12)(19,20)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:42O1OOONNNCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s5s8;s5s9;s1s6s7;s7;s13;s13;s2s15;s3s14;s4s16s17;s2;s3;s4;s8;s9;s9;s10;s10;s11;s11;s5;s6;s7;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.699220 0.000000 4.825049 4.953293 0.000000 6.679645 2.912062 2.882946 0.000000 5.205630 10.022670 9.877031 11.133187 0.000000 2.339957 7.100010 6.741476 7.963948 3.265994 0.000000 2.365322 4.810490 4.910687 5.686421 5.494710 2.342062 0.000000 2.863083 8.532528 7.651986 9.195454 2.453044 1.473074 3.731273 0.000000 4.033066 9.403783 8.722689 10.203934 2.463919 2.530664 4.722107 1.569435 0.000000 4.024422 9.363337 8.698562 10.163588 1.488431 2.528752 4.703273 1.567600 2.458418 0.000000 5.317387 10.422823 10.068849 11.441675 1.493315 3.508060 5.805162 2.496029 1.571012 2.349959 0.000000 1.267920 6.161820 5.344172 6.690463 4.599217 1.398061 1.407819 2.508120 3.643195 3.630789 4.817003 0.000000 2.994811 3.710853 3.711263 4.267645 6.894070 3.716091 1.421455 5.028390 6.033564 6.018248 7.193947 2.542278 0.000000 2.906589 4.249146 2.412104 3.774015 7.637882 4.439135 2.499409 5.517729 6.585964 6.576708 7.866255 3.067297 1.418022 0.000000 4.391112 2.394957 4.220027 3.751063 7.761855 4.732687 2.420273 6.149085 7.056323 7.044958 8.117188 3.771081 1.419048 2.454245 0.000000 5.394544 1.408053 3.747603 2.463873 9.140636 6.067716 3.727255 7.445207 8.375972 8.359053 9.489625 4.990439 2.459512 2.844937 1.410186 0.000000 4.265049 3.761014 1.415392 2.479281 9.029434 5.831382 3.762729 6.925444 7.974384 7.963784 9.267993 4.470688 2.435150 1.408226 2.805615 2.443452 0.000000 5.359542 2.491820 2.465039 1.419136 9.725422 6.549614 4.268808 7.798680 8.802178 8.778963 10.026035 5.290871 2.849400 2.476025 2.454503 1.422602 1.423221 0.000000 7.740266 1.479701 5.420399 2.970434 11.240717 8.247587 5.962330 9.665306 10.422836 10.611397 11.518730 7.278769 4.811177 5.156286 3.582304 2.461031 4.429719 3.078075 0.000000 5.823121 5.455943 1.480551 3.080868 10.929285 7.737902 5.916712 8.626800 9.533678 9.806419 10.966581 6.359838 4.704306 3.494177 5.058672 4.406288 2.440799 3.089353 5.535678 0.000000 7.183398 3.817263 3.155046 1.484833 11.641042 8.582508 6.383446 9.750236 10.909939 10.570611 12.085770 7.293435 5.009466 4.393107 4.622583 3.445863 3.124273 2.424586 4.074719 3.608877 0.000000 2.321411 8.654889 7.122651 8.960086 3.369680 2.054598 3.885546 1.101873 2.233392 2.223775 3.317197 2.495641 4.996301 5.197120 6.266153 7.455764 6.576789 7.606313 9.751974 8.076714 9.453745 0.000000 4.163248 8.864104 8.569539 9.830091 3.109953 2.532914 4.412943 2.204558 1.104834 3.267522 2.232885 3.577708 5.698578 6.374561 6.589000 7.910221 7.720525 8.433039 9.801296 9.289298 10.658573 2.910075 0.000000 4.249638 10.019292 8.868427 10.573051 3.319446 3.304584 5.344725 2.218168 1.103706 3.167256 2.229345 4.160096 6.546504 6.904382 7.662834 8.914895 8.263183 9.202951 10.969040 9.582793 11.288492 2.385045 1.777234 0.000000 4.045150 8.883883 8.416455 9.739032 2.156553 2.649519 4.453079 2.237357 3.409244 1.102250 3.327340 3.566772 5.700883 6.306141 6.649569 7.932428 7.643388 8.382456 10.207357 9.627592 10.038711 2.786261 4.056442 4.179578 0.000000 4.434105 10.225247 9.109170 10.804153 2.115118 3.408105 5.530153 2.192435 2.927135 1.106897 2.729191 4.330147 6.767867 7.147902 7.890271 9.153635 8.519345 9.446833 11.469462 10.214528 11.137159 2.402433 3.925265 3.302924 1.790342 0.000000 5.872592 11.384546 10.684286 12.245620 2.118513 4.349108 6.679499 3.101703 2.207735 2.793309 1.106052 5.568405 8.036422 8.583877 9.044567 10.393785 9.988956 10.839794 12.480602 11.571430 12.845597 3.661415 3.048953 2.378517 3.836233 2.725764 0.000000 6.099459 10.692601 10.734061 11.921226 2.146502 4.119120 6.280400 3.379889 2.247690 3.303676 1.103361 5.460749 7.677056 8.469042 8.467554 9.857170 9.849119 10.504565 11.738536 11.578067 12.649238 4.275695 2.439357 2.890422 4.161361 3.786179 1.784696 0.000000 5.387409 9.501095 9.855799 10.851935 1.031878 3.205261 5.219304 2.856856 2.915063 2.099415 2.103988 4.564965 6.626424 7.532018 7.333891 8.731274 8.891015 9.447708 10.725963 10.917069 11.393789 3.897921 3.231638 3.928142 2.383567 2.972006 2.959549 2.344576 0.000000 3.249689 6.942143 7.289622 8.174677 3.164715 1.022003 2.505392 2.148617 2.829052 2.838358 3.513286 2.109542 3.922871 4.903823 4.673662 6.070730 6.238219 6.759847 8.103873 8.275492 8.845341 2.977270 2.589561 3.785818 2.856188 3.876983 4.505940 3.891160 2.789152 0.000000 3.245844 4.760443 5.753639 6.140858 5.296879 2.457215 1.021884 3.930113 4.771470 4.745744 5.674840 2.085591 2.068236 3.371812 2.512311 3.920217 4.503347 4.750387 5.945282 6.724385 6.880878 4.343644 4.344109 5.545585 4.456093 5.700493 6.646210 6.004274 4.841659 2.183346 0.000000 2.208514 5.339308 2.624586 4.647208 7.291420 4.189985 2.770954 5.029114 6.128210 6.124032 7.454300 2.799773 2.188215 1.090336 3.448807 3.935207 2.170589 3.458362 6.222756 3.693350 5.133436 4.522667 6.055511 6.317703 5.944880 6.558443 8.063011 8.153680 7.331708 4.854543 3.770956 0.000000 4.926422 2.561455 5.315812 4.611605 7.532551 4.740255 2.657361 6.209136 7.010015 7.001673 7.930269 4.062984 2.201327 3.458577 1.096013 2.150033 3.901201 3.431314 3.768096 6.121383 5.478085 6.512979 6.462634 7.730038 6.589071 7.941559 8.925905 8.162153 6.976617 4.445099 2.300425 4.373236 0.000000 8.651328 2.059979 6.440240 3.853297 11.852606 8.984450 6.739443 10.431361 11.176537 11.296542 12.189509 8.101942 5.675707 6.137151 4.350408 3.338224 5.448012 4.066143 1.100852 6.580809 4.747133 10.592101 10.530957 11.784795 10.844048 12.194637 13.185071 12.354449 11.267102 8.746609 6.598080 7.218197 4.323336 0.000000 7.953871 2.136621 4.945482 2.252249 11.836808 8.746633 6.421070 10.117322 10.939806 11.097397 12.105968 7.657985 5.136118 5.183412 4.084609 2.758691 4.198523 2.837035 1.102108 4.909423 3.328102 10.090468 10.374012 11.414865 10.689664 11.889763 13.023092 12.399091 11.390971 8.716196 6.559168 6.203652 4.506606 1.814486 0.000000 7.622412 2.130604 5.614195 3.514688 11.062264 8.057465 5.858124 9.455456 10.066194 10.506235 11.205629 7.138241 4.799788 5.194627 3.647588 2.773923 4.599142 3.422068 1.107425 5.574335 4.821599 9.563079 9.363844 10.570317 10.209281 11.379580 12.170160 11.364529 10.555501 7.899089 5.819836 6.216892 3.776927 1.807108 1.811136 0.000000 6.584862 4.951880 2.140460 2.397536 11.561576 8.323442 6.320667 9.330203 10.218795 10.498865 11.630683 6.962542 5.000606 3.987658 5.044224 4.131604 2.726360 2.827076 4.801191 1.104751 3.080966 8.871078 9.891631 10.339108 10.272324 10.985305 12.301887 12.180250 11.463709 8.755958 7.018073 4.431501 6.051112 5.801454 4.049785 4.887552 0.000000 6.398500 6.444154 2.065356 3.872649 11.582640 8.466228 6.776946 9.241722 10.182195 10.387250 11.619255 7.082885 5.619407 4.314003 6.064144 5.414190 3.332102 4.046404 6.510468 1.100782 4.073161 8.592947 10.021176 10.155329 10.213359 10.698939 12.151728 12.291149 11.641676 9.079746 7.637533 4.321800 7.142988 7.523393 5.798355 6.603278 1.813111 0.000000 5.507707 5.729917 2.129936 3.754860 10.570159 7.383076 5.702129 8.220043 8.979789 9.511042 10.466884 6.054711 4.619824 3.477274 5.081173 4.625403 2.749746 3.504775 5.768974 1.106716 4.541021 7.670015 8.681870 8.959022 9.450533 9.921861 11.056680 11.038113 10.584639 7.934888 6.513575 3.567912 6.098073 6.853464 5.274377 5.596243 1.812568 1.806188 0.000000 6.723152 4.586332 2.497033 2.135110 11.374129 8.342775 6.282824 9.396440 10.607259 10.210482 11.807559 7.008435 4.959441 4.091350 4.887239 3.918014 2.861504 2.701523 4.977731 3.125182 1.104664 8.991514 10.449477 10.913848 9.700351 10.683119 12.495565 12.449157 11.220361 8.723859 6.912818 4.633873 5.846615 5.738797 4.271983 5.616396 2.899918 3.396754 4.145913 0.000000 8.226692 4.450148 3.935443 2.072534 12.732594 9.654349 7.435843 10.824401 11.958799 11.666399 13.156561 8.358526 6.044063 5.411394 5.579422 4.306226 4.080894 3.326653 4.390560 4.058897 1.101090 10.513391 11.681935 12.315552 11.139751 12.227942 13.917740 13.706932 12.478072 9.908592 7.913645 6.130210 6.389186 4.940620 3.468223 5.160361 3.340558 4.375597 5.025873 1.812656 0.000000 7.264193 3.538665 3.838395 2.134241 11.383830 8.452458 6.263234 9.661309 10.878157 10.348926 11.948856 7.243962 4.968263 4.589625 4.451304 3.354782 3.531258 2.716588 4.057837 4.545324 1.105775 9.450413 10.645689 11.350212 9.724142 10.953114 12.739524 12.497713 11.076687 8.633897 6.652707 5.390013 5.177032 4.566978 3.512782 4.950495 4.097920 5.052055 5.422670 1.812724 1.809518 0.000000 0.6916951 0.1076266 0.0980127 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= 237 237 237 237 237 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14196 NPrTT= 72135 LenC2= 11319 LenP2D= 35218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.51D-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= 237 237 237 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1009.51959153598 -1009.48232900318 0.037262532795 -1009.76727316362 -0.284944160438 -1009.80309683224 -0.035823668620 -1009.88815197194 -0.085055139700 -1009.89161475406 -0.003462782127 -1009.89221999088 -0.000605236818 -1009.89233239286 -0.000112401976 -1009.89234272142 -0.000010328567 -1009.89220504838 0.000137673042 -1009.89220528856 -0.000000240174 -1009.89220554539 -0.000000256832 -1009.89220579408 -0.000000248687 -1009.89220581354 -0.000000019467 -1009.89220581499 -0.000000001451 -1009.89220581518 -0.000000000186 -1009.89220581522 -0.000000000038 -1009.89220581525 -0.000000000029 -1009.89220582 18 1.006051614373e+03 -5.713050976339e+03 2.020673969875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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. -8.82401453e-01 -1.20674379e+00 -2.24464936e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 7 7 7 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 1 -0.007432802 0.067062345 0.002937204 -0.007688995 -0.012246200 0.001354577 -0.002457397 0.013562700 0.002250932 -0.013743634 0.002296519 -0.003617476 -0.006234925 -0.005153814 -0.004120837 -0.005087770 0.018357303 -0.000739265 0.006889047 0.009255402 0.001189650 -0.012052362 -0.000580447 0.005865750 0.001599127 0.007551302 -0.008855762 0.013448073 0.010169360 0.008104356 0.015914042 0.004683227 0.003936979 0.006713830 -0.074178856 -0.002132817 0.013962399 -0.011985798 0.000646641 0.003873051 0.008549057 0.000743751 0.002465700 0.011061497 0.001423909 0.019946171 0.001533160 0.001899821 0.017938128 -0.014154449 0.001509431 0.013293171 -0.001062863 -0.005728664 0.000094104 -0.010201776 -0.006364329 0.004270746 0.010583395 -0.005928101 -0.008175856 0.002084788 -0.008433510 -0.002416229 -0.015065029 -0.001945777 -0.003359446 -0.002578614 0.001869164 0.000606259 0.000870398 -0.000199592 -0.000128224 -0.000262214 -0.002632006 -0.002141618 -0.001112093 -0.002181698 -0.002729913 -0.001324816 -0.001650335 0.000806772 -0.001204129 0.002059393 0.000447602 -0.006648447 0.000317610 -0.000783387 -0.007855340 -0.001020984 0.001242450 0.001380563 0.000004606 -0.004013353 -0.004721158 -0.000548991 0.001512250 -0.005936549 -0.000556407 -0.008333094 -0.002282437 -0.001138734 -0.009693426 -0.000371948 0.001831395 -0.003509429 -0.000145623 -0.002287504 -0.008879503 0.003722477 0.002264943 -0.006997557 0.004890366 -0.000661605 -0.003190636 0.001510211 -0.002244177 0.001502311 0.004756736 0.007636302 -0.006972761 0.001066698 0.007742378 -0.000502911 -0.005874901 0.007399777 0.074178856 0.011112639 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1009.91657356972 -1009.91660619868 -0.000032628959 -1009.91660562361 0.000000575075 -1009.91660651219 -0.000000888582 -1009.91660655023 -0.000000038041 -1009.91660655827 -0.000000008036 -1009.91660655882 -0.000000000554 -1009.91660655886 -0.000000000041 -1009.91660655885 0.000000000006 -1009.91660656 9 1.005167761188e+03 -5.676464509920e+03 2.002909684458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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. (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 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 -18.779640 -18.777154 -18.773070 -18.729173 -14.040730 -14.026041 -13.987941 -10.030214 -9.961292 -9.956053 -9.955809 -9.950685 -9.939186 -9.936678 -9.933120 -9.932798 -9.923205 -9.921154 -9.902173 -9.899550 -9.890673 -0.962727 -0.959971 -0.947795 -0.935052 -0.867329 -0.853686 -0.826292 -0.765423 -0.695012 -0.682869 -0.673038 -0.655229 -0.637333 -0.616180 -0.611085 -0.578390 -0.548989 -0.544780 -0.539540 -0.526346 -0.509799 -0.479162 -0.463051 -0.456224 -0.445563 -0.428372 -0.421358 -0.415227 -0.411287 -0.408009 -0.397427 -0.395388 -0.393352 -0.383699 -0.382452 -0.376391 -0.368480 -0.365868 -0.353279 -0.342945 -0.337742 -0.332264 -0.326111 -0.322441 -0.308856 -0.302273 -0.298446 -0.293779 -0.292930 -0.255370 -0.247135 -0.222165 -0.218287 -0.216192 -0.211444 -0.192250 -0.182174 -0.174436 -0.034530 -0.027703 0.014506 0.019112 0.030024 0.048379 0.059482 0.063703 0.082191 0.093699 0.096853 0.100500 0.107157 0.111802 0.115423 0.120312 0.126037 0.129601 0.133927 0.137728 0.144329 0.147083 0.159445 0.163457 0.168647 0.169624 0.178195 0.179928 0.186030 0.186520 0.187632 0.194207 0.207085 0.209693 0.212205 0.219154 0.228133 0.231105 0.233473 0.238076 0.243838 0.251466 0.256018 0.260825 0.269441 0.273012 0.274988 0.287435 0.291706 0.294951 0.301559 0.304520 0.313573 0.316240 0.317059 0.321842 0.326756 0.331224 0.335825 0.345441 0.355289 0.368040 0.371999 0.381839 0.386323 0.398687 0.404749 0.413077 0.416170 0.419082 0.424330 0.428551 0.433451 0.437982 0.445065 0.463600 0.475911 0.491059 0.492249 0.506221 0.507344 0.530900 0.553128 0.559614 0.572977 0.584356 0.593128 0.597544 0.610544 0.626826 0.637595 0.640976 0.652790 0.690181 0.720271 0.740905 0.756401 0.771249 0.790463 0.792411 0.802392 0.809476 0.815419 0.827818 0.844299 0.860564 0.881581 0.888966 0.902176 0.909115 0.916979 0.924406 0.932686 0.945256 0.950725 0.966008 0.972557 0.977997 0.991555 0.998278 1.019771 1.041515 1.063355 1.069532 1.081061 1.085829 1.087894 1.107151 1.110107 1.121163 1.129613 1.133913 1.148265 1.158161 1.170534 1.172868 1.179402 1.181350 1.188379 1.199782 1.211843 1.238078 1.342751 1.383588 1.411407 1.457266 1.479082 1.620210 1.695188 1.727453 1.764874 1.790827 22.284064 22.400289 22.479736 22.523338 22.531425 22.539556 22.569213 22.584134 22.589517 22.612000 22.664395 22.669894 22.713591 22.793544 31.467958 31.497501 31.526332 41.545025 41.556425 41.567159 41.584831 29.117707 29.117377 29.117452 29.117707 22.045087 22.045815 22.049147 15.960072 15.955968 15.955493 15.957010 15.955007 15.959367 15.958511 15.958555 15.958472 15.958916 15.957760 15.953266 15.957363 15.952689 2.404857 2.325651 2.535801 2.648453 2.190160 1.737810 1.898667 1.667840 1.667402 1.710838 1.681889 1.530075 1.628562 1.615241 1.660042 1.754272 1.517387 1.556108 1.455008 1.678665 1.544930 1.619523 1.193954 1.644934 1.548618 1.525618 1.268669 1.518224 1.241658 1.360874 1.186360 1.220023 1.196946 1.452162 1.256070 1.280795 1.279720 1.366688 2.165417 1.378865 1.384550 1.355303 1.335583 1.353138 1.344596 1.199323 1.907213 1.731411 1.705809 2.031994 2.151300 2.060626 2.052615 2.151444 2.313874 1.843494 1.777465 1.760626 1.802299 1.659541 2.215123 1.292759 2.027100 1.282829 1.882977 1.966445 1.556672 1.623228 1.421656 1.321647 1.313712 1.450601 1.337439 1.328495 1.466356 1.394437 1.206927 1.341174 1.484852 1.522140 1.126048 1.091464 1.907353 1.447412 1.551235 1.399657 1.462998 1.063133 1.460033 1.530321 1.853490 2.692490 1.812151 1.523353 1.526572 1.486827 1.319598 1.561542 1.496600 1.258735 1.396965 1.360609 1.653432 1.451182 1.347261 1.629099 1.420322 1.713569 1.810291 1.427050 1.705483 2.052935 1.893231 1.685543 1.895044 1.660966 1.973070 2.035421 2.055115 1.757656 1.874924 2.039637 2.196502 1.780954 2.151628 2.353958 1.906065 1.917318 2.134282 2.286822 2.752183 1.960668 2.184891 1.802081 1.989437 1.830989 1.698343 1.945733 3.203672 1.822356 1.948250 2.241731 2.277529 2.099825 2.190566 2.845065 2.307918 2.179897 2.560629 2.353727 2.358716 2.281386 2.435926 2.546571 2.472491 2.419339 2.691957 2.501836 2.552489 2.812967 2.672678 2.674245 2.761693 2.702798 3.002039 2.730536 2.741419 2.989702 2.946761 2.870834 2.806680 2.921547 2.677251 2.849704 2.903534 2.820070 2.905122 2.794997 2.832470 2.638960 2.787131 2.671366 2.703573 2.732546 2.792063 2.630915 2.814016 2.739099 2.653568 2.903913 2.862358 2.727764 2.723251 2.658126 2.684910 2.662179 2.847498 2.869281 2.726968 2.983806 2.850500 3.476883 3.233435 3.278772 3.526607 3.767340 5.223334 5.264793 5.360027 5.434179 57.407018 57.394722 57.413398 57.392136 57.391357 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13250 0.85923 0.97034 0.85814 1.29444 1.01502 1.07926 0.44755 0.22779 0.41037 1.13233 0.85942 0.94200 0.90756 1.11922 1.12312 1.18541 0.28150 0.35086 0.39451 1.13234 0.85941 0.94085 0.91822 1.24290 1.05330 1.12839 0.38258 0.27326 0.37288 1.13233 0.85943 0.93755 0.92415 1.01619 1.34735 1.06252 0.26449 0.45842 0.30782 1.15948 0.83086 0.84829 0.74549 1.09921 0.92231 0.98968 0.33574 0.10176 0.18780 1.15913 0.83120 0.81871 0.71651 0.94860 0.96160 1.20807 0.12357 0.15460 0.51208 1.15909 0.83120 0.81711 0.74641 0.96011 0.97305 1.19838 0.15973 0.16868 0.49578 1.17439 0.81410 0.73482 0.55164 0.80331 0.91132 0.86525 0.00362 0.17637 0.03949 1.17434 0.81420 0.72708 0.62168 0.86102 0.91138 0.87827 0.10644 0.21391 0.14837 1.17437 0.81418 0.73312 0.64758 0.86418 0.86877 0.89098 0.17160 0.20653 0.13449 1.17437 0.81426 0.73353 0.62459 0.90164 0.90934 0.80868 0.14643 0.24397 0.10642 1.17447 0.81442 0.79185 0.11610 0.85076 0.85898 0.78584 0.10946 0.05552 0.15499 1.17438 0.81408 0.76493 0.30204 0.80941 0.95331 0.81047 -0.10527 -0.31653 0.19210 1.17428 0.81399 0.74309 0.59820 0.91765 0.93129 0.80194 0.13140 0.19574 0.23985 1.17426 0.81407 0.73862 0.58627 0.90139 0.91835 0.83443 0.28575 0.16302 0.27777 1.17443 0.81390 0.76615 0.34799 0.89524 0.81586 0.82487 -0.13184 -0.01411 0.20433 1.17443 0.81386 0.76490 0.35871 0.93581 0.78019 0.81919 -0.15770 -0.04126 0.21712 1.17433 0.81395 0.75396 0.35664 0.75551 0.92642 0.88208 0.00724 0.08284 0.23692 1.17437 0.81431 0.74795 0.69282 0.80986 0.98487 0.83194 0.12653 0.20661 0.13602 1.17438 0.81431 0.74673 0.69479 0.88757 0.92939 0.80901 0.16247 0.17968 0.12904 1.17439 0.81430 0.74691 0.69605 0.93771 0.96190 0.72276 0.18889 0.19565 0.08562 0.51028 0.22012 0.51311 0.26729 0.51371 0.24763 0.51421 0.23463 0.51464 0.25949 0.51626 0.25616 0.51671 0.25421 0.50739 0.24644 0.49981 0.23345 0.50019 0.20865 0.49999 0.17009 0.51130 0.24644 0.51435 0.25943 0.50751 0.22755 0.51296 0.27499 0.50938 0.24037 0.51425 0.25789 0.51272 0.26500 0.50955 0.23472 0.51454 0.26166 0.51239 0.25793 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N N N 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 H -0.294638 -0.295928 -0.304121 -0.310233 -0.220616 -0.434066 -0.509543 -0.074296 -0.456672 -0.505796 -0.463228 0.287608 0.601077 -0.547421 -0.693919 0.303185 0.334743 0.010100 -0.525285 -0.527389 -0.524183 0.269596 0.219603 0.238660 0.251163 0.225868 0.227578 0.229073 0.246172 0.266739 0.291165 0.329927 0.242267 0.226221 0.264941 0.212049 0.250248 0.227870 0.222273 0.255732 0.223796 0.229680 0.00000 -1.18193703e-01 -1.13542196e+00 -9.44500850e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3004 -2.8860 -2.4007 3.7659 -111.5413 -121.5068 -123.4817 -9.0951 -7.1681 1.7340 7.3020 -2.6635 -4.6384 -9.0951 -7.1681 1.7340 -208.5099 15.2996 29.4420 -12.0184 37.7905 -54.1354 -34.0410 6.5000 -13.9970 6.8537 -12283.4088 -1562.3369 -535.3364 347.8236 -609.5562 -20.0581 -69.6435 -47.5759 -60.1100 -2074.7257 -2046.4836 -349.4615 117.7826 46.0368 51.7399 0 -1009.9166066 5.464E-9 2.646E-5 5.4288401,-1.9802775,-3.4485626,-6.7619938,-5.3293299,1.2892139 C01 [X(C14H21N3O4)] -0.1181937 -1.135422 -0.9445008 @ 0.000001411 0.000010210 -0.000019312 0.000013822 0.000007796 -0.000032446 -0.000022144 -0.000006694 -0.000020171 -0.000010482 0.000082840 0.000014392 -0.000021284 0.000042219 -0.000037932 -0.000007723 -0.000031491 0.000014232 0.000043539 -0.000008931 -0.000004152 0.000018366 0.000055506 -0.000020455 -0.000047740 -0.000010287 -0.000028086 -0.000007347 -0.000085455 -0.000023576 0.000009698 -0.000052058 0.000070278 0.000002135 -0.000013325 0.000040110 -0.000036936 -0.000004066 0.000004327 -0.000029630 0.000055056 -0.000007702 0.000040229 -0.000030072 0.000014752 -0.000040691 0.000072441 0.000006879 0.000042477 -0.000005267 -0.000003408 0.000001793 -0.000114876 0.000015044 -0.000008879 -0.000024109 0.000050729 0.000017381 -0.000024913 0.000031605 0.000047730 -0.000047765 -0.000015463 -0.000008831 -0.000006726 0.000005487 0.000001650 0.000022554 -0.000007577 0.000012226 0.000009882 0.000007835 0.000007889 0.000012773 -0.000006173 0.000014057 0.000018444 -0.000006541 0.000009293 0.000011114 -0.000009165 -0.000005274 0.000010707 -0.000007144 0.000016597 0.000005454 0.000009979 0.000002072 0.000010259 -0.000005956 -0.000007649 0.000000030 -0.000018632 0.000008937 -0.000015339 0.000005438 -0.000004497 0.000010684 -0.000002179 0.000002013 0.000001260 -0.000012655 0.000012295 -0.000007499 -0.000020326 -0.000012514 0.000006687 -0.000006197 0.000006393 0.000019845 0.000002710 -0.000011099 0.000007079 -0.000004244 -0.000010156 0.000007241 0.000011810 -0.000018236 -0.000002503 0.000003001 -0.000010416 0.000007371 0.000016136 -0.000010475 0.000003922 -0.000005253 274.16749999999985 AuxInfo=1/0/N:19,20,21,9,11,15,14,10,8,13,16,17,18,12,5,6,7,1,2,3,4/E:(1,2)(6,7)(11,12)(19,20)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:42O1OOONNNCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s5s8;s5s9;s1s6s7;s7;s13;s13;s2s15;s3s14;s4s16s17;s2;s3;s4;s8;s9;s9;s10;s10;s11;s11;s5;s6;s7;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000205687 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H21N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.16749999999985 0 1 AuxInfo=1/0/N:19,20,21,9,11,15,14,10,8,13,16,17,18,12,5,6,7,1,2,3,4/E:(1,2)(6,7)(11,12)(19,20)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:42O1OOONNNCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s5s8;s5s9;s1s6s7;s7;s13;s13;s2s15;s3s14;s4s16s17;s2;s3;s4;s8;s9;s9;s10;s10;s11;s11;s5;s6;s7;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16145.inp" -scrdir="/scratch/" chk=000205687-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 000205687 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 16 16 16 16 14 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000252 0.000069 0.094053 0.026759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.062872e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1658.4705048031 252 588 252 79 79 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.16749999999985 AuxInfo=1/0/N:19,20,21,9,11,15,14,10,8,13,16,17,18,12,5,6,7,1,2,3,4/E:(1,2)(6,7)(11,12)(19,20)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:42O1OOONNNCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s5s8;s5s9;s1s6s7;s7;s13;s13;s2s15;s3s14;s4s16s17;s2;s3;s4;s8;s9;s9;s10;s10;s11;s11;s5;s6;s7;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.699219 0.000000 4.825049 4.953293 0.000000 6.679644 2.912062 2.882945 0.000000 5.205630 10.022669 9.877030 11.133186 0.000000 2.339957 7.100010 6.741475 7.963947 3.265994 0.000000 2.365323 4.810490 4.910687 5.686420 5.494710 2.342062 0.000000 2.863082 8.532527 7.651985 9.195454 2.453044 1.473074 3.731273 0.000000 4.033066 9.403782 8.722689 10.203934 2.463919 2.530664 4.722107 1.569435 0.000000 4.024423 9.363336 8.698562 10.163587 1.488430 2.528752 4.703273 1.567600 2.458417 0.000000 5.317387 10.422823 10.068848 11.441675 1.493316 3.508060 5.805162 2.496029 1.571011 2.349959 0.000000 1.267920 6.161820 5.344171 6.690462 4.599217 1.398061 1.407820 2.508120 3.643196 3.630790 4.817004 0.000000 2.994811 3.710852 3.711263 4.267644 6.894070 3.716092 1.421456 5.028390 6.033564 6.018249 7.193947 2.542278 0.000000 2.906588 4.249146 2.412103 3.774015 7.637882 4.439135 2.499410 5.517729 6.585964 6.576709 7.866255 3.067296 1.418022 0.000000 4.391112 2.394957 4.220027 3.751063 7.761855 4.732687 2.420273 6.149085 7.056323 7.044958 8.117188 3.771081 1.419048 2.454246 0.000000 5.394543 1.408053 3.747602 2.463872 9.140635 6.067717 3.727255 7.445206 8.375972 8.359054 9.489626 4.990439 2.459512 2.844937 1.410186 0.000000 4.265049 3.761014 1.415391 2.479281 9.029433 5.831382 3.762729 6.925444 7.974384 7.963784 9.267993 4.470687 2.435150 1.408226 2.805615 2.443452 0.000000 5.359541 2.491820 2.465038 1.419136 9.725422 6.549614 4.268808 7.798679 8.802178 8.778963 10.026035 5.290870 2.849400 2.476024 2.454503 1.422602 1.423221 0.000000 7.740266 1.479701 5.420398 2.970434 11.240717 8.247587 5.962330 9.665306 10.422837 10.611397 11.518730 7.278769 4.811177 5.156286 3.582305 2.461031 4.429719 3.078075 0.000000 5.823121 5.455943 1.480551 3.080868 10.929284 7.737901 5.916712 8.626800 9.533678 9.806419 10.966581 6.359837 4.704306 3.494177 5.058672 4.406288 2.440799 3.089352 5.535678 0.000000 7.183398 3.817263 3.155047 1.484832 11.641042 8.582509 6.383446 9.750236 10.909940 10.570612 12.085771 7.293435 5.009466 4.393107 4.622584 3.445863 3.124274 2.424587 4.074718 3.608877 0.000000 2.321411 8.654889 7.122651 8.960085 3.369680 2.054597 3.885546 1.101873 2.233392 2.223776 3.317197 2.495641 4.996302 5.197119 6.266153 7.455764 6.576788 7.606312 9.751974 8.076714 9.453746 0.000000 4.163248 8.864103 8.569538 9.830090 3.109953 2.532914 4.412943 2.204558 1.104835 3.267522 2.232885 3.577708 5.698578 6.374560 6.588999 7.910221 7.720524 8.433038 9.801296 9.289297 10.658573 2.910074 0.000000 4.249638 10.019291 8.868427 10.573050 3.319446 3.304584 5.344725 2.218168 1.103707 3.167256 2.229345 4.160096 6.546504 6.904382 7.662834 8.914895 8.263183 9.202951 10.969041 9.582793 11.288493 2.385045 1.777233 0.000000 4.045150 8.883882 8.416455 9.739032 2.156552 2.649518 4.453079 2.237357 3.409244 1.102250 3.327340 3.566773 5.700884 6.306142 6.649569 7.932429 7.643388 8.382456 10.207357 9.627592 10.038712 2.786262 4.056442 4.179578 0.000000 4.434105 10.225247 9.109170 10.804152 2.115118 3.408105 5.530153 2.192435 2.927135 1.106897 2.729191 4.330148 6.767867 7.147902 7.890271 9.153635 8.519345 9.446833 11.469463 10.214528 11.137159 2.402433 3.925265 3.302924 1.790342 0.000000 5.872592 11.384546 10.684286 12.245620 2.118513 4.349109 6.679499 3.101704 2.207735 2.793309 1.106053 5.568406 8.036423 8.583878 9.044567 10.393785 9.988956 10.839794 12.480603 11.571430 12.845598 3.661416 3.048954 2.378517 3.836233 2.725764 0.000000 6.099459 10.692600 10.734060 11.921225 2.146502 4.119120 6.280400 3.379889 2.247689 3.303676 1.103361 5.460749 7.677056 8.469042 8.467554 9.857170 9.849118 10.504564 11.738536 11.578066 12.649238 4.275695 2.439357 2.890421 4.161360 3.786179 1.784696 0.000000 5.387410 9.501094 9.855799 10.851935 1.031878 3.205261 5.219304 2.856857 2.915063 2.099414 2.103987 4.564966 6.626424 7.532018 7.333891 8.731274 8.891015 9.447708 10.725963 10.917069 11.393789 3.897921 3.231638 3.928142 2.383566 2.972006 2.959550 2.344576 0.000000 3.249688 6.942143 7.289621 8.174676 3.164715 1.022002 2.505392 2.148617 2.829052 2.838358 3.513287 2.109542 3.922871 4.903823 4.673661 6.070730 6.238219 6.759847 8.103873 8.275491 8.845341 2.977270 2.589561 3.785818 2.856188 3.876983 4.505941 3.891160 2.789152 0.000000 3.245844 4.760443 5.753638 6.140857 5.296879 2.457215 1.021883 3.930112 4.771469 4.745744 5.674840 2.085591 2.068236 3.371812 2.512311 3.920217 4.503347 4.750387 5.945282 6.724385 6.880879 4.343644 4.344109 5.545585 4.456093 5.700492 6.646211 6.004273 4.841659 2.183345 0.000000 2.208514 5.339307 2.624586 4.647207 7.291420 4.189985 2.770954 5.029113 6.128210 6.124032 7.454300 2.799773 2.188215 1.090336 3.448807 3.935206 2.170588 3.458361 6.222756 3.693349 5.133436 4.522667 6.055510 6.317704 5.944880 6.558443 8.063011 8.153680 7.331708 4.854543 3.770956 0.000000 4.926422 2.561455 5.315812 4.611605 7.532550 4.740255 2.657360 6.209135 7.010015 7.001673 7.930269 4.062984 2.201327 3.458578 1.096013 2.150033 3.901202 3.431314 3.768097 6.121383 5.478086 6.512979 6.462634 7.730038 6.589071 7.941558 8.925905 8.162152 6.976617 4.445099 2.300426 4.373236 0.000000 8.651328 2.059980 6.440239 3.853298 11.852606 8.984450 6.739443 10.431360 11.176537 11.296542 12.189510 8.101942 5.675706 6.137151 4.350408 3.338224 5.448013 4.066143 1.100852 6.580809 4.747133 10.592101 10.530957 11.784795 10.844048 12.194637 13.185072 12.354449 11.267102 8.746609 6.598080 7.218196 4.323337 0.000000 7.953870 2.136622 4.945482 2.252249 11.836808 8.746634 6.421070 10.117321 10.939806 11.097398 12.105968 7.657985 5.136117 5.183412 4.084609 2.758691 4.198523 2.837035 1.102107 4.909422 3.328101 10.090468 10.374011 11.414865 10.689664 11.889763 13.023092 12.399091 11.390971 8.716195 6.559168 6.203652 4.506606 1.814486 0.000000 7.622412 2.130604 5.614195 3.514688 11.062263 8.057465 5.858123 9.455455 10.066194 10.506235 11.205629 7.138240 4.799787 5.194626 3.647587 2.773922 4.599142 3.422068 1.107425 5.574335 4.821599 9.563078 9.363844 10.570317 10.209281 11.379579 12.170160 11.364528 10.555501 7.899088 5.819836 6.216891 3.776927 1.807108 1.811137 0.000000 6.584862 4.951880 2.140460 2.397536 11.561575 8.323442 6.320667 9.330203 10.218795 10.498865 11.630683 6.962542 5.000606 3.987658 5.044224 4.131604 2.726360 2.827075 4.801191 1.104751 3.080966 8.871078 9.891630 10.339108 10.272324 10.985305 12.301887 12.180250 11.463709 8.755958 7.018073 4.431501 6.051113 5.801454 4.049784 4.887551 0.000000 6.398500 6.444154 2.065356 3.872649 11.582640 8.466229 6.776946 9.241722 10.182195 10.387250 11.619255 7.082885 5.619407 4.314003 6.064144 5.414190 3.332103 4.046404 6.510468 1.100782 4.073162 8.592947 10.021175 10.155329 10.213360 10.698939 12.151728 12.291148 11.641676 9.079745 7.637533 4.321800 7.142989 7.523394 5.798355 6.603278 1.813112 0.000000 5.507707 5.729917 2.129936 3.754860 10.570159 7.383077 5.702130 8.220043 8.979790 9.511043 10.466885 6.054711 4.619824 3.477274 5.081173 4.625402 2.749746 3.504775 5.768974 1.106716 4.541021 7.670015 8.681870 8.959023 9.450533 9.921862 11.056680 11.038113 10.584639 7.934887 6.513575 3.567912 6.098074 6.853464 5.274377 5.596243 1.812568 1.806188 0.000000 6.723152 4.586332 2.497033 2.135110 11.374129 8.342775 6.282825 9.396440 10.607260 10.210482 11.807559 7.008435 4.959441 4.091350 4.887240 3.918014 2.861505 2.701524 4.977731 3.125182 1.104665 8.991514 10.449477 10.913849 9.700351 10.683119 12.495566 12.449157 11.220362 8.723858 6.912819 4.633873 5.846616 5.738797 4.271983 5.616397 2.899918 3.396755 4.145913 0.000000 8.226692 4.450148 3.935444 2.072534 12.732594 9.654350 7.435843 10.824400 11.958800 11.666400 13.156562 8.358526 6.044063 5.411394 5.579422 4.306226 4.080895 3.326653 4.390559 4.058897 1.101090 10.513391 11.681935 12.315552 11.139751 12.227942 13.917741 13.706932 12.478072 9.908592 7.913645 6.130211 6.389187 4.940620 3.468222 5.160360 3.340558 4.375597 5.025874 1.812657 0.000000 7.264192 3.538666 3.838395 2.134240 11.383830 8.452457 6.263234 9.661308 10.878157 10.348926 11.948856 7.243961 4.968262 4.589625 4.451304 3.354782 3.531258 2.716588 4.057837 4.545324 1.105775 9.450412 10.645688 11.350212 9.724142 10.953114 12.739524 12.497712 11.076687 8.633896 6.652707 5.390012 5.177032 4.566978 3.512781 4.950495 4.097919 5.052055 5.422670 1.812724 1.809518 0.000000 C14H21N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.16749999999985 AuxInfo=1/0/N:19,20,21,9,11,15,14,10,8,13,16,17,18,12,5,6,7,1,2,3,4/E:(1,2)(6,7)(11,12)(19,20)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:42O1OOONNNCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s5s8;s5s9;s1s6s7;s7;s13;s13;s2s15;s3s14;s4s16s17;s2;s3;s4;s8;s9;s9;s10;s10;s11;s11;s5;s6;s7;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6916952 0.1076266 0.0980127 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= 14196 NPrTT= 72135 LenC2= 11319 LenP2D= 35218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.51D-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= 237 237 237 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1009.55485864207 -1009.45308062064 0.101778021432 -1009.77544114681 -0.322360526175 -1009.83039896399 -0.054957817176 -1009.91052647244 -0.080127508455 -1009.91552696877 -0.005000496325 -1009.91612832049 -0.000601351724 -1009.91623261185 -0.000104291360 -1009.91624718831 -0.000014576458 -1009.91656884883 -0.000321660520 -1009.91656909767 -0.000000248836 -1009.91656935247 -0.000000254804 -1009.91656953204 -0.000000179569 -1009.91656957469 -0.000000042648 -1009.91656957670 -0.000000002017 -1009.91656957683 -0.000000000131 -1009.91656957686 -0.000000000028 -1009.91656958 17 1.005167979142e+03 -5.676465122732e+03 2.002910069209e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428983. IVT= 212590 IEndB= 212590 NGot= 939524096 MDV= 431192126 LenX= 431192126 LenY= 431128181 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516228834. 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 4.44D+02 1.15D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.37D+02 2.40D+00. 126 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 4.58D-01 5.17D-02. 126 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 3.10D-04 1.09D-03. 78 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 3.28D-08 1.74D-05. 7 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.71D-12 1.23D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.35D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 591 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.086 -0.850 189.074 4.056 -0.201 123.686 426.377 -2.868 372.889 3.418 -0.864 192.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3240.100S 2017-11-15T17:51:10.000+01:00 -18.77964 -18.77717 -18.77308 -18.72916 -14.04073 -14.02603 -13.98794 -10.03021 -9.96129 -9.95605 -9.95580 -9.95067 -9.93916 -9.93666 -9.93312 -9.93280 -9.92321 -9.92115 -9.90217 -9.89955 -9.89067 -0.96273 -0.95997 -0.94780 -0.93505 -0.86732 -0.85368 -0.82629 -0.76542 -0.69501 -0.68287 -0.67304 -0.65523 -0.63733 -0.61618 -0.61108 -0.57839 -0.54899 -0.54478 -0.53954 -0.52634 -0.50980 -0.47916 -0.46305 -0.45622 -0.44556 -0.42837 -0.42135 -0.41522 -0.41128 -0.40800 -0.39743 -0.39538 -0.39335 -0.38369 -0.38245 -0.37638 -0.36848 -0.36587 -0.35327 -0.34294 -0.33774 -0.33226 -0.32611 -0.32244 -0.30886 -0.30227 -0.29844 -0.29378 -0.29293 -0.25537 -0.24713 -0.22216 -0.21829 -0.21619 -0.21144 -0.19225 -0.18218 -0.17444 -0.03453 -0.02770 0.01451 0.01911 0.03003 0.04838 0.05948 0.06371 0.08220 0.09370 0.09686 0.10051 0.10716 0.11181 0.11544 0.12031 0.12605 0.12961 0.13393 0.13773 0.14434 0.14709 0.15946 0.16349 0.16865 0.16963 0.17820 0.17993 0.18604 0.18653 0.18765 0.19420 0.20708 0.20970 0.21221 0.21916 0.22814 0.23111 0.23349 0.23809 0.24385 0.25147 0.25602 0.26083 0.26947 0.27303 0.27498 0.28743 0.29170 0.29495 0.30157 0.30450 0.31357 0.31624 0.31706 0.32184 0.32679 0.33123 0.33585 0.34546 0.35531 0.36806 0.37201 0.38187 0.38634 0.39870 0.40478 0.41309 0.41619 0.41913 0.42435 0.42858 0.43346 0.43800 0.44508 0.46360 0.47592 0.49109 0.49227 0.50623 0.50737 0.53090 0.55314 0.55962 0.57297 0.58436 0.59316 0.59757 0.61058 0.62688 0.63758 0.64096 0.65278 0.69018 0.72026 0.74091 0.75638 0.77124 0.79044 0.79241 0.80240 0.80947 0.81541 0.82782 0.84429 0.86057 0.88158 0.88897 0.90217 0.90913 0.91698 0.92441 0.93268 0.94528 0.95073 0.96600 0.97256 0.97799 0.99157 0.99830 1.01979 1.04150 1.06337 1.06953 1.08107 1.08584 1.08790 1.10715 1.11013 1.12117 1.12963 1.13386 1.14832 1.15817 1.17054 1.17289 1.17941 1.18135 1.18840 1.19975 1.21185 1.23810 1.34271 1.38360 1.41143 1.45725 1.47907 1.62019 1.69521 1.72746 1.76490 1.79084 22.28407 22.40029 22.47974 22.52335 22.53143 22.53956 22.56922 22.58414 22.58952 22.61200 22.66440 22.66990 22.71359 22.79355 31.46796 31.49750 31.52634 41.54501 41.55643 41.56715 41.58482 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N N N 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 H -0.294713 -0.295931 -0.304131 -0.310281 -0.220621 -0.434266 -0.509620 -0.073257 -0.456981 -0.506061 -0.463372 0.287740 0.601339 -0.547430 -0.693990 0.302965 0.334848 0.009952 -0.525243 -0.527350 -0.523878 0.269351 0.219635 0.238683 0.251154 0.225883 0.227617 0.229117 0.246181 0.266702 0.291182 0.329907 0.242317 0.226211 0.264920 0.212034 0.250249 0.227874 0.222266 0.255677 0.223726 0.229594 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 O O O O N N N C C C C C C C C C C C C C C -0.294713 -0.295931 -0.304131 -0.310281 0.025560 -0.167565 -0.218438 0.196093 0.001337 -0.029024 -0.006638 0.287740 0.601339 -0.217523 -0.451672 0.302965 0.334848 0.009952 0.177921 0.173039 0.185119 0.00000 1.04457353e-01 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