Gaussian 09 GINC-KIMIK2030 CBGUSER 000005578 EM64L-G09RevD.01 14-Apr-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 272.17479999999983 0 1 AuxInfo=1/0/N:19,20,21,8,12,11,17,9,10,13,14,15,16,18,6,7,5,4,1,2,3/E:(1,2)(5,6)(10,11)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:39OOON2N2NNCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s9;s1s12;s2s11;s3s13s14;s4s6s10;s5s10;s4s5s7;s1;s2;s3;s8;s8;s11;s12;s17;s6;s6;s19;s19;s19;s20;s20;s20;s21;s21;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5452.inp" -scrdir="/scratch/" chk=000005578.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005578 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 17 19 19 19 20 20 20 21 21 21 13 19 14 20 15 21 16 18 17 18 16 27 28 18 38 39 9 10 22 23 11 12 16 17 14 24 13 25 15 15 26 29 30 31 32 33 34 35 36 37 1.3623 1.4262 1.3623 1.4262 1.3635 1.4257 1.3493 1.3467 1.3492 1.3466 1.4167 1.0111 1.0136 1.4119 1.0106 1.0106 1.4913 1.5154 1.1003 1.0965 1.3948 1.3949 1.3641 1.3654 1.3949 1.0862 1.3949 1.0873 1.3948 1.3948 1.0845 1.0944 1.0947 1.0934 1.0947 1.0947 1.0934 1.0935 1.0956 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 15 16 17 16 16 27 18 18 38 9 9 9 10 10 22 8 8 11 8 8 16 9 9 14 9 9 13 1 1 12 2 2 11 3 3 13 4 4 6 5 5 10 4 4 5 1 1 1 29 29 30 2 2 2 32 32 33 3 3 3 35 35 36 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 20 21 18 18 27 28 28 38 39 39 10 22 23 22 23 23 11 12 12 16 17 17 14 24 24 13 25 25 12 15 15 11 15 15 13 14 14 6 10 10 10 26 26 5 7 7 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 117.0247 117.0258 116.9884 114.9595 114.9607 119.0165 115.6627 116.3552 119.4576 119.4532 121.0891 113.9351 109.042 110.5715 108.4047 111.7061 102.5064 120.0031 120.0043 119.9925 122.5606 119.7438 117.6956 120.0052 120.7637 119.226 120.0022 120.4136 119.5841 119.4088 120.5903 120.0009 119.4031 120.597 119.9999 120.0004 120.0004 119.9992 118.036 122.7335 119.2305 122.7063 114.8436 122.4501 126.9444 116.5245 116.5311 110.7075 110.4837 108.2458 110.065 108.6254 108.6482 110.6574 110.4781 108.2521 110.0893 108.6359 108.664 110.0616 112.2508 107.8992 110.3889 107.9878 108.1077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 13 20 20 14 14 14 21 21 15 15 15 18 18 16 16 18 18 17 17 27 27 28 28 38 38 39 39 10 10 22 22 23 23 9 9 22 22 23 23 8 8 12 12 8 8 11 11 8 8 17 17 8 8 16 16 9 9 24 24 9 9 25 25 1 1 12 12 2 2 11 11 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 19 19 19 14 14 20 20 20 15 15 21 21 21 16 16 18 18 17 17 18 18 16 16 16 16 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 12 15 29 30 31 11 15 32 33 34 13 14 35 36 37 6 10 5 7 10 26 4 7 4 10 4 10 4 5 4 5 11 12 11 12 11 12 16 17 16 17 16 17 14 24 14 24 13 25 13 25 4 6 4 6 5 26 5 26 2 15 2 15 1 15 1 15 3 14 3 14 3 13 3 13 89.9939 -89.9943 60.7147 -61.4767 179.6705 89.9756 -90.0038 60.1984 -61.986 179.1415 120.0085 -60.0121 96.7737 -26.6031 -145.6175 -179.9739 -0.0078 0.0009 -179.9887 -0.0047 179.9838 0.0052 179.9947 144.2296 -35.7378 -1.8402 178.1924 -179.9613 0.048 -0.0461 179.9632 90.0054 -89.9986 -148.7542 31.2418 -36.778 143.2181 -90.0122 89.9983 148.3938 -31.5957 36.178 -143.8115 -179.9967 0.8271 0.0073 -179.1689 179.9967 -0.0596 -0.0073 179.9365 -179.9815 -0.0158 0.0082 179.974 179.9885 0.0009 -0.0015 -179.9891 -179.9744 0.0052 -0.7855 179.194 -179.9935 -0.0052 0.0623 -179.9494 -0.0148 -179.9942 179.997 0.0176 -0.0177 179.9617 -179.997 -0.0176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11480 LenP2D= 36360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.94D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 67 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00269 0.00438 0.00558 0.00707 0.00917 0.00987 0.01475 0.01506 0.01548 0.01616 0.01666 0.01722 0.01933 0.02138 0.02158 0.02191 0.02221 0.02257 0.02362 0.02419 0.02479 0.02545 0.02767 0.03271 0.03439 0.03716 0.05111 0.05276 0.06078 0.09677 0.10083 0.10285 0.10306 0.10650 0.10828 0.11003 0.13585 0.14170 0.14960 0.15274 0.15444 0.15646 0.15923 0.15940 0.16005 0.16024 0.16049 0.16163 0.16208 0.16238 0.16491 0.17021 0.17141 0.20056 0.21066 0.22501 0.22745 0.23426 0.23627 0.24086 0.24933 0.24974 0.25024 0.25068 0.25226 0.25371 0.26819 0.28179 0.28976 0.29773 0.32867 0.33687 0.33799 0.34012 0.34193 0.34306 0.34323 0.34366 0.34416 0.34461 0.34502 0.34864 0.35133 0.35310 0.35451 0.35845 0.37411 0.38859 0.41113 0.42633 0.42986 0.43406 0.43602 0.44922 0.45613 0.45863 0.45874 0.45937 0.46396 0.47690 0.47957 0.48521 0.49966 0.51506 0.52118 0.53226 0.54587 0.55141 0.56101 0.60344 RFO step: Lambda=-4.49177696D-08. 1 2 3 0.00113665 0.00000118 0.00000000 0.00000068 0.00000003 0.00000003 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 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 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 2.65661 2.79759 2.67141 2.80099 2.68035 2.80523 2.58454 2.58884 2.58174 2.60080 2.60820 1.92372 1.92449 2.60381 1.91957 1.91910 2.89741 2.86887 2.09520 2.09695 2.67619 2.67376 2.71975 2.66107 2.66868 2.07067 2.66950 2.06866 2.69308 2.68744 2.07554 2.09222 2.08304 2.07973 2.08631 2.09111 2.07990 2.08843 2.08915 2.08032 2.04453 2.01488 1.97490 2.03857 2.00169 2.11390 2.04946 2.09266 2.07223 2.08416 2.12676 2.01494 1.89829 1.89231 1.88123 1.92156 1.84824 2.09859 2.10688 2.07710 2.14135 2.13231 2.00843 2.10408 2.11720 2.06179 2.11037 2.10963 2.06301 2.04148 2.14242 2.09598 2.05616 2.12100 2.10323 2.09542 2.11326 2.07443 2.02663 2.13015 2.12629 2.18052 2.01399 2.08866 2.20683 2.03947 2.03688 1.91884 1.93703 1.83133 1.92357 1.91599 1.93519 1.93641 1.91850 1.83704 1.92051 1.93225 1.91763 1.92533 1.92114 1.84297 1.92459 1.92685 1.92152 -2.26804 0.96090 1.10070 -1.03199 -3.12324 2.14114 -1.08031 1.00880 -1.11939 3.09962 1.86069 -1.26765 1.04777 -1.07997 3.12976 -3.13387 -0.00802 -0.00975 3.13502 -0.00696 3.12847 0.01699 -3.12778 -2.93421 0.22309 -0.04123 3.11607 3.13658 -0.00215 0.00405 -3.13468 2.34955 -0.82995 -1.81723 1.28646 0.18487 -2.99463 -1.06215 2.13226 3.09544 0.00667 1.08714 -2.00164 3.11933 -0.00560 0.01500 -3.10993 -3.12391 0.03843 -0.01976 -3.14061 -3.07605 0.04890 0.01618 3.14114 3.08419 -0.05100 -0.00833 3.13967 3.08316 0.02057 -0.07457 -3.13716 -3.06767 -0.01098 0.05372 3.11042 -0.03109 3.09755 -3.08270 0.04594 0.01809 -3.11041 3.07770 -0.05080 -0.00002 -0.00004 0.00000 -0.00005 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00011 0.00005 0.00005 -0.00004 -0.00003 -0.00006 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00003 0.00000 0.00005 0.00001 0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00006 0.00000 0.00014 -0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00004 -0.00003 -0.00002 0.00004 0.00002 -0.00005 -0.00005 0.00005 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00005 0.00002 -0.00007 -0.00003 0.00010 -0.00006 -0.00003 0.00002 0.00003 -0.00009 0.00009 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00005 -0.00005 -0.00006 0.00007 -0.00002 0.00009 0.00003 0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00007 -0.00003 -0.00001 0.00000 0.00000 -0.00004 -0.00059 -0.00068 0.00005 0.00002 -0.00003 0.00003 0.00019 0.00032 0.00032 0.00031 0.00103 0.00092 -0.00049 -0.00052 -0.00045 0.00005 0.00005 0.00002 -0.00003 0.00012 -0.00006 -0.00010 -0.00005 0.00016 0.00016 -0.00007 -0.00007 0.00000 -0.00005 0.00010 0.00005 0.00056 0.00053 0.00062 0.00058 0.00053 0.00050 -0.00030 -0.00025 -0.00031 -0.00027 -0.00029 -0.00024 -0.00004 0.00010 -0.00001 0.00013 -0.00005 -0.00005 -0.00008 -0.00008 0.00001 0.00001 -0.00003 -0.00003 -0.00010 0.00009 -0.00006 0.00013 0.00029 0.00014 0.00015 0.00000 -0.00004 0.00005 -0.00004 0.00004 0.00006 0.00017 -0.00003 0.00008 -0.00022 -0.00033 -0.00006 -0.00017 -0.00001 -0.00007 0.00000 -0.00011 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00002 0.00003 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00007 0.00015 0.00001 -0.00002 0.00003 0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00001 -0.00006 0.00004 0.00002 0.00003 -0.00001 -0.00003 0.00006 -0.00006 0.00000 0.00001 -0.00004 0.00003 0.00002 0.00002 -0.00004 0.00008 -0.00008 -0.00001 0.00008 -0.00007 -0.00001 -0.00011 0.00011 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00015 -0.00003 -0.00004 -0.00011 0.00005 0.00006 0.00003 -0.00011 0.00000 -0.00002 0.00004 0.00001 -0.00003 -0.00005 0.00003 -0.00001 0.00023 0.00039 -0.00041 -0.00040 -0.00037 -0.00021 -0.00016 0.00027 0.00034 0.00031 0.00151 0.00121 0.00019 0.00021 0.00023 -0.00004 -0.00007 0.00001 -0.00005 -0.00001 -0.00001 0.00003 0.00009 -0.00040 -0.00037 0.00005 0.00008 0.00001 -0.00005 0.00007 0.00001 -0.00034 -0.00038 -0.00042 -0.00045 -0.00037 -0.00041 0.00043 0.00031 0.00045 0.00033 0.00044 0.00032 -0.00001 0.00000 0.00002 0.00003 -0.00007 0.00005 -0.00010 0.00002 -0.00003 -0.00006 0.00008 0.00005 0.00008 0.00007 -0.00004 -0.00005 0.00014 0.00010 0.00013 0.00008 0.00021 0.00006 0.00010 -0.00005 -0.00037 -0.00009 -0.00022 0.00006 0.00009 -0.00019 0.00015 -0.00014 -0.00012 -0.00002 0.00005 -0.00015 -0.00002 -0.00007 -0.00002 0.00005 0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00005 -0.00005 0.00005 0.00001 -0.00005 0.00000 0.00006 0.00001 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00010 -0.00007 0.00029 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00006 -0.00003 -0.00002 0.00004 -0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00003 0.00004 0.00007 0.00004 -0.00011 0.00005 0.00002 -0.00007 0.00005 -0.00005 0.00002 -0.00020 0.00020 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00004 -0.00003 0.00009 0.00005 -0.00006 -0.00001 0.00008 0.00009 0.00002 -0.00015 -0.00001 -0.00002 0.00011 -0.00002 -0.00004 -0.00005 0.00004 -0.00005 -0.00036 -0.00029 -0.00036 -0.00038 -0.00040 -0.00017 0.00002 0.00058 0.00066 0.00062 0.00253 0.00213 -0.00030 -0.00031 -0.00022 0.00001 -0.00002 0.00003 -0.00008 0.00010 -0.00007 -0.00007 0.00004 -0.00025 -0.00022 -0.00002 0.00002 0.00000 -0.00010 0.00016 0.00006 0.00022 0.00016 0.00019 0.00013 0.00015 0.00009 0.00013 0.00005 0.00014 0.00006 0.00015 0.00008 -0.00005 0.00010 0.00001 0.00016 -0.00012 0.00000 -0.00018 -0.00006 -0.00002 -0.00005 0.00005 0.00002 -0.00002 0.00016 -0.00010 0.00009 0.00043 0.00024 0.00028 0.00009 0.00016 0.00010 0.00005 -0.00001 -0.00032 0.00008 -0.00025 0.00014 -0.00012 -0.00052 0.00008 -0.00031 2.65649 2.79757 2.67147 2.80084 2.68032 2.80516 2.58452 2.58889 2.58176 2.60080 2.60817 1.92370 1.92447 2.60380 1.91957 1.91910 2.89744 2.86886 2.09520 2.09696 2.67624 2.67370 2.71980 2.66109 2.66863 2.07067 2.66956 2.06867 2.69311 2.68747 2.07553 2.09223 2.08303 2.07974 2.08635 2.09112 2.07991 2.08842 2.08915 2.08033 2.04463 2.01481 1.97519 2.03856 2.00168 2.11393 2.04946 2.09268 2.07224 2.08414 2.12676 2.01494 1.89830 1.89230 1.88121 1.92162 1.84821 2.09858 2.10692 2.07707 2.14138 2.13229 2.00842 2.10407 2.11717 2.06183 2.11044 2.10966 2.06290 2.04153 2.14244 2.09591 2.05621 2.12095 2.10326 2.09522 2.11346 2.07444 2.02664 2.13016 2.12628 2.18053 2.01396 2.08867 2.20684 2.03943 2.03691 1.91880 1.93700 1.83142 1.92361 1.91593 1.93518 1.93649 1.91859 1.83707 1.92036 1.93224 1.91761 1.92544 1.92112 1.84293 1.92454 1.92689 1.92147 -2.26840 0.96061 1.10033 -1.03237 -3.12364 2.14096 -1.08028 1.00938 -1.11874 3.10024 1.86323 -1.26552 1.04747 -1.08027 3.12954 -3.13386 -0.00804 -0.00972 3.13494 -0.00686 3.12840 0.01692 -3.12773 -2.93445 0.22288 -0.04125 3.11608 3.13658 -0.00225 0.00421 -3.13462 2.34977 -0.82979 -1.81704 1.28659 0.18502 -2.99454 -1.06202 2.13231 3.09558 0.00673 1.08729 -2.00156 3.11928 -0.00550 0.01501 -3.10977 -3.12402 0.03843 -0.01994 -3.14068 -3.07607 0.04885 0.01624 3.14116 3.08416 -0.05084 -0.00843 3.13976 3.08359 0.02081 -0.07429 -3.13707 -3.06751 -0.01087 0.05377 3.11041 -0.03141 3.09762 -3.08295 0.04608 0.01797 -3.11092 3.07778 -0.05111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.006511 0.001137 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.585131e-08 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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 17 19 19 19 20 20 20 21 21 21 13 19 14 20 15 21 16 18 17 18 16 27 28 18 38 39 9 10 22 23 11 12 16 17 14 24 13 25 15 15 26 29 30 31 32 33 34 35 36 37 1.4058 1.4804 1.4137 1.4822 1.4184 1.4845 1.3677 1.37 1.3662 1.3763 1.3802 1.018 1.0184 1.3779 1.0158 1.0155 1.5332 1.5181 1.1087 1.1097 1.4162 1.4149 1.4392 1.4082 1.4122 1.0958 1.4126 1.0947 1.4251 1.4221 1.0983 1.1072 1.1023 1.1005 1.104 1.1066 1.1006 1.1052 1.1055 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 15 16 17 16 16 27 18 18 38 9 9 9 10 10 22 8 8 11 8 8 16 9 9 14 9 9 13 1 1 12 2 2 11 3 3 13 4 4 6 5 5 10 4 4 5 1 1 1 29 29 30 2 2 2 32 32 33 3 3 3 35 35 36 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 20 21 18 18 27 28 28 38 39 39 10 22 23 22 23 23 11 12 12 16 17 17 14 24 24 13 25 25 12 15 15 11 15 15 13 14 14 6 10 10 10 26 26 5 7 7 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 117.1428 115.444 113.1535 116.8015 114.6885 121.1175 117.4253 119.9007 118.7299 119.4134 121.8546 115.4477 108.764 108.4215 107.7865 110.0973 105.8965 120.2406 120.7151 119.0093 122.6902 122.1724 115.0745 120.5548 121.3067 118.1319 120.9152 120.8726 118.2018 116.968 122.7518 120.0908 117.8092 121.5244 120.5065 120.0585 121.081 118.8562 116.1176 122.0486 121.8275 124.9346 115.3932 119.6713 126.442 116.8529 116.7048 109.9415 110.9835 104.9274 110.2122 109.7781 110.8783 110.9481 109.9219 105.2548 110.037 110.71 109.8721 110.3132 110.073 105.5945 110.2709 110.4003 110.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 13 20 20 14 14 14 21 21 15 15 15 18 18 16 16 18 18 17 17 27 27 28 28 38 38 39 39 10 10 22 22 23 23 9 9 22 22 23 23 8 8 12 12 8 8 11 11 8 8 17 17 8 8 16 16 9 9 24 24 9 9 25 25 1 1 12 12 2 2 11 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 13 13 19 19 19 14 14 20 20 20 15 15 21 21 21 16 16 18 18 17 17 18 18 16 16 16 16 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 12 15 29 30 31 11 15 32 33 34 13 14 35 36 37 6 10 5 7 10 26 4 7 4 10 4 10 4 5 4 5 11 12 11 12 11 12 16 17 16 17 16 17 14 24 14 24 13 25 13 25 4 6 4 6 5 26 5 26 2 15 2 15 1 15 1 15 3 14 3 14 3 13 3 -129.949 55.0556 63.0654 -59.1287 -178.9486 122.6782 -61.8971 57.7997 -64.1365 177.595 106.6098 -72.631 60.0329 -61.8775 179.3219 -179.5575 -0.4596 -0.5587 179.6234 -0.3987 179.2479 0.9735 -179.2084 -168.1176 12.7823 -2.3622 178.5376 179.7128 -0.1232 0.2321 -179.6039 134.6191 -47.5527 -104.1195 73.7086 10.5922 -171.5796 -60.8567 122.1696 177.3557 0.382 62.2885 -114.6853 178.7243 -0.3211 0.8593 -178.186 -178.9867 2.2016 -1.1321 -179.9439 -176.2447 2.802 0.9273 179.9741 176.7108 -2.9218 -0.4774 179.8899 176.6522 1.1788 -4.2727 -179.7461 -175.7647 -0.6289 3.078 178.2138 -1.7812 177.4764 -176.6257 2.632 1.0367 -178.2131 176.3393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.17479999999983 AuxInfo=1/0/N:19,20,21,8,12,11,17,9,10,13,14,15,16,18,6,7,5,4,1,2,3/E:(1,2)(5,6)(10,11)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:39OOON2N2NNCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s9;s1s12;s2s11;s3s13s14;s4s6s10;s5s10;s4s5s7;s1;s2;s3;s8;s8;s11;s12;s17;s6;s6;s19;s19;s19;s20;s20;s20;s21;s21;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.789550 0.000000 2.769882 2.770038 0.000000 7.486755 6.708427 7.914102 0.000000 6.643314 7.494083 7.885803 2.409735 0.000000 7.000833 5.102955 6.881399 2.371614 4.146075 0.000000 8.589609 8.645406 9.413116 2.346348 2.346397 4.717888 0.000000 4.880648 4.880489 5.644672 3.779294 3.756140 2.871830 5.583220 0.000000 3.655158 3.655058 4.153342 4.567677 4.540601 3.519320 6.336661 1.491330 0.000000 5.598729 5.598795 6.410839 2.381598 2.382294 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5.255702 5.516810 6.253740 4.590097 3.975517 4.062821 6.064322 1.108733 2.161891 2.135974 3.162568 2.948020 4.246506 4.394908 4.853104 3.474954 2.610206 4.715398 6.221080 6.360320 7.135059 0.000000 5.831777 4.884819 6.243583 4.191010 4.443769 3.031822 6.083067 1.109657 2.158114 2.166519 2.611153 3.451948 4.615654 4.019927 4.852573 2.923047 3.250034 4.737810 6.944440 5.983215 6.825135 1.770479 0.000000 5.326048 2.605200 4.627803 5.817780 6.517535 3.883374 7.983797 2.784962 2.195199 4.063448 1.095753 3.444029 3.922910 2.157369 3.439424 4.459216 5.314745 6.647507 6.203381 3.714621 5.140229 3.368397 2.380870 0.000000 2.584298 5.326753 4.617692 4.394222 4.250873 3.978659 5.828730 2.785917 2.188563 2.868043 3.440596 1.094690 2.157660 3.914806 3.438377 3.529482 3.344675 4.641529 3.786317 6.160211 5.451635 3.003009 3.838901 4.365858 0.000000 6.088292 7.620259 7.862442 3.862016 2.088004 4.617519 4.427815 2.780555 3.931796 2.172680 5.223043 4.131536 5.510304 6.371338 6.509809 3.414830 1.098327 3.293542 7.148501 8.538472 8.669520 2.363482 3.502833 5.541198 3.521470 0.000000 5.072988 4.445482 5.345137 3.264056 4.817561 1.017988 5.592487 2.674996 2.508040 2.698148 2.750672 3.259489 4.018746 3.616930 4.163095 2.096059 4.073577 4.412979 6.422511 5.862899 5.399002 3.781478 2.644861 2.954658 3.745453 4.844206 0.000000 6.059076 5.995301 6.615296 2.473046 4.713143 1.018397 4.701775 4.007207 4.107340 3.365331 4.501379 4.562247 5.286750 5.236212 5.580271 2.058369 4.460836 3.836648 7.502900 7.447072 6.412381 5.075184 4.003788 4.678686 4.753804 5.458667 1.762678 0.000000 2.129666 5.645712 3.543293 8.089277 7.902435 7.290472 9.440255 5.970802 4.793041 6.564890 5.181367 3.645649 2.777686 4.614869 3.439790 7.201531 6.995877 8.358849 1.107155 5.612183 4.825844 5.899681 6.837757 6.200857 3.785372 6.857577 6.744860 7.954535 0.000000 2.139031 4.954268 2.262977 8.419383 8.739373 7.275400 10.010648 6.549925 5.134072 7.161219 5.163034 4.088916 2.763285 4.194603 2.840995 7.506786 7.858102 8.943555 1.102299 4.883567 3.328034 6.747497 7.277966 6.177912 4.524262 7.928219 6.639916 7.785789 1.812224 0.000000 2.059669 6.445965 3.845242 8.205661 8.280168 7.548131 9.437313 6.883607 5.675277 7.175851 6.117777 4.355763 3.337862 5.446175 4.063530 7.520643 7.601941 8.521473 1.100546 6.566622 4.700510 7.009251 7.790947 7.200204 4.345792 7.655511 7.124381 8.023022 1.805991 1.814097 0.000000 4.941926 2.141488 2.352816 9.180485 9.878556 7.247307 11.285729 6.446623 5.048279 7.608185 4.020762 5.081233 4.146377 2.731582 2.824271 7.933678 8.715486 10.016371 4.806904 1.104029 3.032923 6.761280 6.578761 4.446834 6.095227 8.809593 6.275991 7.797029 4.950816 4.027545 5.789416 0.000000 5.714319 2.130543 3.702616 9.059867 9.543548 7.133715 11.162006 5.825333 4.693153 7.195346 3.544870 5.129301 4.635819 2.763585 3.493222 7.722529 8.270887 9.821578 5.736766 1.106567 4.522209 5.986310 5.768200 3.623260 6.153442 8.240694 6.137446 7.822561 5.600621 5.205252 6.813981 1.811224 0.000000 6.439965 2.065638 3.861635 9.629547 10.510297 7.486557 11.861121 6.858380 5.656862 8.100416 4.345746 6.091358 5.427953 3.335578 4.050386 8.339240 9.321002 10.573837 6.518792 1.100638 4.088233 7.249068 6.691002 4.332207 7.173143 9.464920 6.472883 7.984456 6.651874 5.790213 7.518690 1.813759 1.806626 0.000000 4.539922 2.563315 2.136358 7.938067 9.246808 5.929949 10.102172 6.383738 4.966352 7.100139 4.106751 4.871827 3.900200 2.882623 2.703560 6.898724 8.342960 8.998157 4.964304 3.145343 1.105150 7.092245 6.533134 4.652935 5.820084 8.780546 5.088073 6.142982 5.634709 4.277411 5.700498 2.871832 4.163830 3.433584 0.000000 3.461261 3.897736 2.133622 7.337519 8.618419 5.695624 9.296619 6.382184 4.964802 6.787896 4.596493 4.417951 3.317461 3.553857 2.714135 6.492910 7.884995 8.312044 4.009068 4.549061 1.105530 7.097536 6.788901 5.410391 5.127368 8.381669 5.056987 5.828347 4.920439 3.499531 4.490769 4.055258 5.415008 5.075545 1.813875 0.000000 4.402711 3.973431 2.072231 9.017523 10.158862 7.256224 11.011321 7.550567 6.045797 8.200348 5.412128 5.565097 4.288865 4.087213 3.325244 8.069092 9.304050 9.967085 4.371543 4.037833 1.100858 8.140396 7.890702 6.131370 6.369228 9.672628 6.495328 7.459872 5.171989 3.470858 4.894964 3.275457 4.983707 4.378543 1.811466 1.808415 0.000000 8.402108 10.562173 10.477119 3.261848 2.507627 5.579323 1.015791 6.193319 7.120330 4.700517 8.349536 7.057971 8.216101 9.354857 9.298968 4.393434 3.860897 2.067833 9.709859 11.783938 10.783841 6.458679 6.682751 8.689301 6.293602 4.535648 6.458773 5.680716 9.824242 10.537294 9.848452 11.977467 11.811550 12.611503 10.925777 10.082877 11.774016 0.000000 8.240549 10.038341 10.030956 2.518165 3.270326 4.741063 1.015544 6.208045 6.959399 4.709446 8.022444 6.961253 7.997421 8.942320 8.928163 3.877719 4.378540 2.074677 9.650588 11.366863 10.101172 6.757678 6.574310 8.332609 6.373445 5.320707 5.722035 4.549405 9.941672 10.354820 9.809901 11.578048 11.542798 12.101653 10.161943 9.327935 11.088625 1.775395 0.000000 0.5866437 0.1483063 0.1362572 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= 236 237 237 237 237 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11299 LenP2D= 35771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.36D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 39 MxSgA2= 39. 1 Closed 1 0 1 -987.319502342762 -987.406965375349 -0.087463032587 -987.613906666472 -0.206941291122 -987.627708775890 -0.013802109418 -987.641567887634 -0.013859111744 -987.643333780168 -0.001765892534 -987.643381383936 -0.000047603768 -987.643392462188 -0.000011078252 -987.643304896892 0.000087565295 -987.643304557862 0.000000339031 -987.643305283766 -0.000000725905 -987.643305406459 -0.000000122693 -987.643305431478 -0.000000025019 -987.643305432246 -0.000000000768 -987.643305432382 -0.000000000136 -987.643305432413 -0.000000000031 -987.643305432 16 9.845819133359e+02 -5.668572754643e+03 2.015582237291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.35267253e-01 -9.82234392e-01 -2.11969716e-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 8 8 8 7 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 -0.023471411 0.019591242 0.022286668 -0.003275885 -0.016725140 -0.035832288 -0.025495755 0.017276182 0.012063746 0.001300546 -0.017379732 -0.007857418 0.005416290 0.022360232 0.001410082 0.013992386 0.012252393 -0.008823193 -0.019010091 -0.005273435 0.015110069 0.011964459 0.003319928 0.014070101 0.003139516 -0.003960451 0.001978456 -0.041109857 0.009247987 0.042733538 -0.000631284 -0.006734471 0.000429837 0.002923820 0.003219833 0.003596819 0.014334367 -0.004514326 0.001800382 0.020134938 0.004729329 0.016842379 0.000881682 -0.004936148 -0.003453879 0.002335599 -0.060685009 -0.014713522 0.013638972 0.028021663 -0.002772480 0.038973013 0.008723702 -0.035129900 0.000813026 0.008893211 -0.010439792 -0.011478173 -0.008208135 0.008149721 -0.009236156 -0.004563633 -0.020804695 0.001508497 0.005804670 0.001487646 0.000555746 -0.008085760 0.000173507 0.002319658 -0.004582839 -0.001883390 0.000840979 0.005247841 0.002434663 -0.004688027 0.004629421 0.005712192 -0.005627119 -0.000299150 0.004245217 0.004300668 -0.003766441 -0.003811132 -0.001133867 -0.002537233 -0.009516063 0.009666054 0.001987005 -0.003308415 -0.003701295 0.003323941 0.002945774 -0.006547804 0.003916053 0.005471207 0.002913347 -0.003575743 0.008672216 -0.000470852 -0.003288085 -0.004943716 0.001456210 -0.007731846 -0.003838232 0.006670395 -0.002113170 -0.003087486 -0.005194931 0.005942874 -0.000661757 0.000201963 0.004840526 0.001157442 0.000790375 -0.004367287 -0.001894304 0.060685009 0.013342828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -987.685672132380 -987.685689228252 -0.000017095872 -987.685688781790 0.000000446462 -987.685689448020 -0.000000666230 -987.685689466462 -0.000000018442 -987.685689472573 -0.000000006111 -987.685689472911 -0.000000000338 -987.685689472950 -0.000000000039 -987.685689472997 -0.000000000046 -987.685689473 9 9.830591414769e+02 -5.611000855389e+03 1.987821979534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.788584 -18.785703 -18.780437 -14.007285 -13.999595 -13.978336 -13.973818 -9.986725 -9.976572 -9.966683 -9.966282 -9.962682 -9.946181 -9.942974 -9.936057 -9.927384 -9.922392 -9.911528 -9.906458 -9.903062 -9.901900 -0.971962 -0.955265 -0.944040 -0.905314 -0.849547 -0.805559 -0.783774 -0.775683 -0.724846 -0.689285 -0.683333 -0.648328 -0.629430 -0.618252 -0.605958 -0.581797 -0.564680 -0.543961 -0.525090 -0.501014 -0.493235 -0.473386 -0.461357 -0.457797 -0.450090 -0.431463 -0.419256 -0.415786 -0.411309 -0.406299 -0.403724 -0.397099 -0.390065 -0.386152 -0.384580 -0.379401 -0.374562 -0.353219 -0.349634 -0.342210 -0.333909 -0.327430 -0.308323 -0.305699 -0.300386 -0.280977 -0.265234 -0.256025 -0.242925 -0.237377 -0.224336 -0.205394 -0.202176 -0.196894 -0.183921 -0.175289 -0.043263 -0.041503 -0.033077 -0.013104 0.018540 0.049485 0.057572 0.069464 0.077210 0.083238 0.095621 0.104735 0.108312 0.115001 0.117924 0.124037 0.126272 0.130279 0.134451 0.143984 0.147663 0.152070 0.155124 0.162585 0.170773 0.171666 0.178058 0.179897 0.183238 0.187455 0.189902 0.202939 0.205122 0.210838 0.219098 0.224259 0.231997 0.235230 0.241213 0.243336 0.263712 0.266424 0.268797 0.270361 0.278277 0.283011 0.295388 0.299025 0.305573 0.310856 0.321855 0.324903 0.331949 0.336806 0.338782 0.351108 0.360004 0.370049 0.373147 0.384660 0.389610 0.391895 0.396892 0.403979 0.410476 0.416212 0.421198 0.432300 0.436979 0.443667 0.453533 0.465055 0.471579 0.480767 0.482280 0.489375 0.507180 0.518513 0.541083 0.555379 0.563229 0.567442 0.574228 0.585591 0.593066 0.598309 0.613690 0.623850 0.634923 0.644033 0.654226 0.671799 0.690914 0.719680 0.727832 0.737800 0.743260 0.771858 0.780881 0.799853 0.806572 0.825988 0.827338 0.848992 0.865866 0.867809 0.878122 0.884162 0.904732 0.908340 0.925139 0.930484 0.946338 0.948757 0.958029 0.969603 0.990326 1.005528 1.016338 1.032828 1.045122 1.055031 1.068043 1.073617 1.094656 1.109324 1.118848 1.124837 1.137753 1.147708 1.154965 1.163263 1.171693 1.193044 1.196689 1.205750 1.212906 1.259005 1.325776 1.345061 1.384144 1.411773 1.427514 1.503251 1.525270 1.707502 1.743182 1.779296 22.289398 22.401105 22.466773 22.514063 22.527084 22.531041 22.566847 22.583507 22.603075 22.662836 22.679455 22.711278 22.718499 22.790789 31.465602 31.492330 31.554443 31.579285 41.537779 41.556259 41.574330 29.117668 29.117495 29.117268 22.045613 22.046023 22.045814 22.046350 15.958541 15.956383 15.955487 15.955686 15.954789 15.958526 15.958501 15.958462 15.954989 15.955409 15.956121 15.953151 15.954487 15.952938 2.407754 2.538791 2.649465 1.824469 1.918251 1.932163 1.616820 2.049806 1.619142 1.715023 1.760396 1.626630 1.624071 1.645501 1.732670 1.662468 1.687377 1.647205 1.584444 1.442776 1.518540 1.598793 1.387881 1.423922 1.707404 1.613543 1.259285 1.535142 1.635814 1.221285 1.431219 1.242882 1.287834 1.263844 1.269381 1.188011 1.202024 1.236451 1.428200 1.400719 1.382573 1.413200 1.488822 1.807493 1.758135 1.842183 1.356421 2.105761 1.930397 1.932136 2.163203 1.746811 1.746192 1.904261 1.867096 1.627795 1.648669 1.623841 1.724671 1.833317 2.023772 1.919414 1.986624 1.399205 1.686111 1.437199 1.785164 1.507320 1.366466 1.299303 1.266482 1.333811 1.341120 1.258864 1.363992 1.273842 1.412535 1.366623 1.348618 1.295661 1.426692 1.347227 1.448020 1.334521 1.247547 1.532660 1.689676 2.105588 1.811632 1.718217 1.767570 1.123172 1.553835 1.244680 1.407055 1.288772 1.512277 1.518984 1.417898 1.674740 1.719290 1.808049 1.650246 1.675515 2.271273 1.972279 1.374755 1.918301 1.649669 1.789028 1.627478 1.725353 1.798916 2.145544 1.861564 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105.840829 105.840146 9.830591414769D+02 PT23706.300S 2017-04-14T04:17:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N 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 -0.268833 -0.290777 -0.255131 -0.072396 -0.032793 -0.626475 -0.607538 -0.756524 0.712014 0.374641 -0.579746 -0.616543 0.293800 0.270868 -0.018788 0.072106 -0.419703 -0.052424 -0.532872 -0.536313 -0.530321 0.228600 0.197563 0.253459 0.252957 0.246640 0.296845 0.314795 0.222293 0.216954 0.235098 0.236500 0.217350 0.230753 0.242458 0.213088 0.229776 0.321280 0.317340 0.00000 -13.97834 -13.97382 -9.98672 -9.97657 -9.96668 -9.96628 -9.96268 -9.94618 -9.94297 -9.93606 -9.92738 -9.92239 -9.91153 -9.90646 -9.90306 -9.90190 -0.97196 -0.95526 -0.94404 -0.90531 -0.84955 -0.80556 -0.78377 -0.77568 -0.72485 -0.68929 -0.68333 -0.64833 -0.62943 -0.61825 -0.60596 -0.58180 -0.56468 -0.54396 -0.52509 -0.50101 -0.49324 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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 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 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 N 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 1.13233 0.85941 0.94236 0.90716 1.13542 1.04996 1.24247 0.31867 0.25715 0.44337 1.13233 0.85941 0.94068 0.91556 1.00914 1.13667 1.27949 0.19948 0.37502 0.45722 1.13232 0.85943 0.93745 0.92432 1.10758 1.28259 1.03664 0.34885 0.43251 0.24765 1.15963 0.83048 0.87456 0.72225 0.92793 0.94969 1.08687 0.05075 0.19769 0.32713 1.15972 0.83039 0.88399 0.72584 0.99560 1.00633 0.93675 0.16601 0.30504 0.05770 1.15907 0.83129 0.81931 0.75272 1.02096 1.10022 1.03002 0.24332 0.39905 0.27813 1.15906 0.83136 0.82155 0.72326 1.01661 1.10866 1.03130 0.27400 0.37825 0.25051 1.17421 0.81412 0.71626 0.74321 0.85836 0.93439 0.90207 0.08257 0.29321 0.18416 1.17441 0.81396 0.75358 0.39945 0.87911 0.90158 0.79839 -0.07978 -0.34642 0.11190 1.17425 0.81413 0.74259 0.34653 0.88223 0.87603 0.87097 -0.01179 0.06813 -0.10470 1.17432 0.81398 0.74118 0.59523 0.88912 0.92549 0.82498 0.21433 0.23872 0.25598 1.17432 0.81395 0.74453 0.59359 0.90047 0.92291 0.81344 0.18560 0.18310 0.21203 1.17444 0.81386 0.76689 0.35838 0.92996 0.79227 0.81167 -0.05315 0.01512 0.11703 1.17443 0.81387 0.76498 0.35080 0.86834 0.81654 0.85134 -0.02283 -0.03300 0.12692 1.17435 0.81388 0.75432 0.38693 0.78619 0.92510 0.84515 0.02631 0.10297 0.18717 1.17444 0.81397 0.77387 0.31295 0.84426 0.80237 0.89121 0.01103 0.10088 0.16504 1.17444 0.81406 0.76463 0.53651 0.84256 0.82837 0.90799 0.15593 0.21075 0.19648 1.17444 0.81437 0.78413 0.24123 0.84141 0.82586 0.86074 0.07237 0.21475 0.19241 1.17437 0.81431 0.74803 0.69344 0.77941 0.89351 0.95380 0.10803 0.16061 0.19954 1.17438 0.81431 0.74699 0.69617 0.72631 0.98102 0.91854 0.08734 0.20463 0.17779 1.17439 0.81430 0.74688 0.69652 0.97256 0.91653 0.73347 0.21353 0.17026 0.08621 0.50895 0.26553 0.51032 0.25631 0.51137 0.22217 0.50932 0.21820 0.51757 0.24647 0.48945 0.16520 0.48915 0.19203 0.51283 0.27215 0.50797 0.23101 0.51405 0.25578 0.50883 0.23511 0.51274 0.26556 0.51403 0.25686 0.51026 0.23983 0.51213 0.25387 0.51422 0.25770 0.48940 0.18453 0.49024 0.18798 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 O O O N 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 -0.288293 -0.305006 -0.309356 -0.126972 -0.067366 -0.634113 -0.594583 -0.702552 0.593819 0.341641 -0.673334 -0.543933 0.273531 0.288615 -0.002371 0.109963 -0.431725 -0.021729 -0.525038 -0.527476 -0.524639 0.225520 0.233363 0.266463 0.272483 0.235967 0.345354 0.318820 0.215022 0.261026 0.230171 0.256061 0.221704 0.229117 0.249914 0.233995 0.228076 0.326076 0.321783 0.00000 -1.42925915e+00 -4.40953463e-01 -3.29651118e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6328 -1.1208 -0.8379 3.8930 -108.5309 -121.8304 -114.8688 0.2713 -5.8735 0.7954 6.5457 -6.7537 0.2079 0.2713 -5.8735 0.7954 -49.6098 29.3070 3.7158 -34.8671 21.3257 -69.0628 -22.7452 -9.1186 4.9204 -6.8287 -6757.9599 -1563.0441 -905.3329 60.9164 -598.7948 -402.7647 70.8979 -174.8935 115.2382 -1483.4978 -1349.0201 -411.5737 -76.3414 -99.3138 -97.4683 0 -987.6856895 4.441E-9 1.872E-5 4.8665994,-5.0211846,0.1545852,0.2016982,-4.3667675,0.5913879 C01 [X(C14H18N4O3)] -1.4292591 -0.4409535 -0.3296511 @ -0.000052979 -0.000003491 -0.000002483 -0.000059332 0.000012955 0.000013296 0.000017959 0.000031358 -0.000018493 -0.000009056 -0.000015015 -0.000000839 -0.000006120 0.000008765 0.000032751 0.000000092 0.000002391 0.000005260 -0.000005159 -0.000009356 0.000005268 0.000009908 0.000000096 0.000026965 0.000009490 0.000027382 -0.000005870 -0.000012182 -0.000010305 0.000005772 -0.000040485 0.000002104 -0.000009715 0.000004110 -0.000021566 0.000031759 0.000013031 0.000041431 -0.000008858 0.000037089 -0.000014699 0.000013530 -0.000015341 -0.000046527 -0.000009705 0.000002857 -0.000006624 -0.000038550 -0.000002953 0.000022086 -0.000010181 0.000019971 0.000015024 -0.000022281 0.000069308 -0.000038112 -0.000000333 0.000067939 -0.000026313 -0.000029315 -0.000014116 -0.000012325 0.000027715 0.000002571 0.000006108 -0.000011185 -0.000003843 0.000006459 0.000008493 0.000005101 0.000005085 0.000002695 -0.000003710 0.000005841 -0.000009929 0.000004493 0.000005230 0.000001610 0.000008814 -0.000002307 0.000006181 0.000000066 0.000001273 0.000013667 -0.000007566 0.000003724 -0.000008145 -0.000014222 0.000000720 -0.000015733 -0.000014754 0.000002458 -0.000014156 -0.000008859 0.000009934 0.000006062 -0.000007840 0.000013412 0.000011030 0.000000999 0.000001278 0.000010458 0.000002997 -0.000008095 -0.000001824 0.000001771 -0.000006996 -0.000002658 -0.000000400 -0.000004246 0.000003378 0.000001614 0.000001623 -0.000004427 -0.000001262 -0.000000760 -0.000001211 272.17479999999983 AuxInfo=1/0/N:19,20,21,8,12,11,17,9,10,13,14,15,16,18,6,7,5,4,1,2,3/E:(1,2)(5,6)(10,11)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:39OOON2N2NNCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s9;s1s12;s2s11;s3s13s14;s4s6s10;s5s10;s4s5s7;s1;s2;s3;s8;s8;s11;s12;s17;s6;s6;s19;s19;s19;s20;s20;s20;s21;s21;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000005578 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H18N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.17479999999983 0 1 AuxInfo=1/0/N:19,20,21,8,12,11,17,9,10,13,14,15,16,18,6,7,5,4,1,2,3/E:(1,2)(5,6)(10,11)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:39OOON2N2NNCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s9;s1s12;s2s11;s3s13s14;s4s6s10;s5s10;s4s5s7;s1;s2;s3;s8;s8;s11;s12;s17;s6;s6;s19;s19;s19;s20;s20;s20;s21;s21;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10416.inp" -scrdir="/scratch/" chk=000005578-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 000005578 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000248 0.000048 0.079730 0.021380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.069869e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1652.4340635090 246 576 246 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 272.17479999999983 AuxInfo=1/0/N:19,20,21,8,12,11,17,9,10,13,14,15,16,18,6,7,5,4,1,2,3/E:(1,2)(5,6)(10,11)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:39OOON2N2NNCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s9;s1s12;s2s11;s3s13s14;s4s6s10;s5s10;s4s5s7;s1;s2;s3;s8;s8;s11;s12;s17;s6;s6;s19;s19;s19;s20;s20;s20;s21;s21;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.956178 0.000000 2.896708 2.893612 0.000000 6.378820 7.570510 7.826653 0.000000 6.676897 8.514412 8.610322 2.451709 0.000000 5.528012 5.456042 6.159268 2.331833 4.185412 0.000000 7.879711 9.801146 9.790908 2.341070 2.344593 4.672810 0.000000 4.963201 4.976128 5.804750 3.852519 3.843542 2.989483 5.643341 0.000000 3.713380 3.726735 4.271521 4.537137 4.890229 3.174974 6.499262 1.533242 0.000000 5.275409 6.113980 6.598374 2.455800 2.460249 2.464035 4.126960 1.518140 2.579907 0.000000 4.230348 2.419806 3.761666 5.525766 6.177550 3.685987 7.657616 2.558027 1.416177 3.759678 0.000000 2.402723 4.232334 3.752874 4.749108 4.960799 3.758556 6.493960 2.562976 1.414891 3.092886 2.439447 0.000000 1.405818 3.759494 2.463269 5.846990 6.267551 4.639353 7.621524 3.866458 2.459929 4.452350 2.827669 1.412641 0.000000 3.760340 1.413650 2.473244 6.497690 7.272724 4.581665 8.640154 3.860163 2.456270 4.939903 1.412207 2.820383 2.451461 0.000000 2.484962 2.474508 1.418378 6.635333 7.320680 4.990528 8.625105 4.387361 2.854179 5.230187 2.460854 2.458703 1.425119 1.422133 0.000000 5.569310 6.289444 6.753057 1.367678 2.806491 1.380197 3.579070 2.595440 3.237027 1.439232 4.180150 3.664935 4.815627 5.220722 5.488710 0.000000 5.900744 7.374098 7.629924 2.764271 1.366199 3.692211 3.563233 2.562101 3.696048 1.408180 4.986918 3.922950 5.305599 6.136601 6.282140 2.402535 0.000000 6.839698 8.523933 8.633189 1.369955 1.376283 3.575633 1.377877 4.265877 5.153048 2.749124 6.322940 5.239869 6.439323 7.352302 7.405775 2.331736 2.308978 0.000000 1.480423 5.433072 2.975467 7.827481 7.940860 6.951138 9.250924 6.096867 4.808970 6.572505 5.137737 3.585948 2.463109 4.431906 3.081922 6.993097 7.118060 8.218384 0.000000 5.448722 1.482221 3.052558 8.902627 9.638900 6.869549 11.073019 6.021881 4.752850 7.270889 3.535157 5.093300 4.420090 2.448638 3.088530 7.604806 8.436201 9.772570 5.533137 0.000000 3.765128 3.202854 1.484462 7.970131 9.134896 6.172042 10.009073 6.496722 5.010711 7.132633 4.396379 4.604284 3.423867 3.137013 2.423054 6.990976 8.269610 8.936314 4.051938 3.603852 0.000000 5.255703 5.516810 6.253740 4.590097 3.975518 4.062821 6.064322 1.108734 2.161892 2.135974 3.162568 2.948021 4.246507 4.394909 4.853104 3.474954 2.610206 4.715398 6.221080 6.360320 7.135059 0.000000 5.831778 4.884819 6.243583 4.191009 4.443769 3.031822 6.083067 1.109657 2.158114 2.166519 2.611153 3.451948 4.615655 4.019928 4.852574 2.923046 3.250033 4.737810 6.944440 5.983216 6.825135 1.770480 0.000000 5.326048 2.605199 4.627802 5.817780 6.517535 3.883374 7.983797 2.784962 2.195199 4.063448 1.095753 3.444029 3.922910 2.157369 3.439423 4.459215 5.314745 6.647508 6.203381 3.714621 5.140228 3.368397 2.380871 0.000000 2.584298 5.326752 4.617692 4.394221 4.250872 3.978658 5.828730 2.785917 2.188562 2.868043 3.440596 1.094689 2.157660 3.914806 3.438377 3.529481 3.344675 4.641529 3.786317 6.160211 5.451634 3.003009 3.838901 4.365858 0.000000 6.088292 7.620259 7.862441 3.862016 2.088004 4.617519 4.427816 2.780556 3.931796 2.172681 5.223043 4.131536 5.510304 6.371338 6.509809 3.414830 1.098327 3.293542 7.148501 8.538472 8.669520 2.363482 3.502833 5.541198 3.521470 0.000000 5.072989 4.445482 5.345136 3.264055 4.817561 1.017988 5.592487 2.674996 2.508040 2.698147 2.750672 3.259489 4.018747 3.616930 4.163095 2.096059 4.073576 4.412979 6.422511 5.862900 5.399002 3.781479 2.644861 2.954659 3.745452 4.844207 0.000000 6.059077 5.995301 6.615296 2.473046 4.713143 1.018397 4.701775 4.007207 4.107340 3.365331 4.501379 4.562247 5.286750 5.236212 5.580271 2.058368 4.460836 3.836648 7.502900 7.447072 6.412381 5.075184 4.003787 4.678686 4.753803 5.458667 1.762677 0.000000 2.129666 5.645712 3.543293 8.089277 7.902434 7.290471 9.440255 5.970802 4.793040 6.564889 5.181367 3.645649 2.777686 4.614869 3.439790 7.201531 6.995877 8.358849 1.107155 5.612183 4.825844 5.899681 6.837757 6.200857 3.785372 6.857576 6.744860 7.954535 0.000000 2.139031 4.954269 2.262977 8.419383 8.739372 7.275400 10.010648 6.549925 5.134072 7.161219 5.163033 4.088916 2.763284 4.194603 2.840995 7.506785 7.858102 8.943555 1.102299 4.883567 3.328034 6.747497 7.277966 6.177912 4.524262 7.928219 6.639916 7.785788 1.812225 0.000000 2.059669 6.445965 3.845242 8.205661 8.280168 7.548131 9.437313 6.883607 5.675277 7.175851 6.117777 4.355764 3.337862 5.446175 4.063531 7.520643 7.601941 8.521474 1.100546 6.566622 4.700510 7.009252 7.790947 7.200204 4.345792 7.655511 7.124381 8.023022 1.805991 1.814097 0.000000 4.941926 2.141488 2.352816 9.180485 9.878556 7.247307 11.285729 6.446623 5.048279 7.608185 4.020762 5.081233 4.146376 2.731582 2.824271 7.933678 8.715486 10.016371 4.806904 1.104028 3.032924 6.761280 6.578762 4.446834 6.095226 8.809593 6.275991 7.797030 4.950816 4.027545 5.789416 0.000000 5.714320 2.130543 3.702616 9.059867 9.543549 7.133715 11.162007 5.825333 4.693154 7.195346 3.544870 5.129301 4.635820 2.763585 3.493223 7.722529 8.270888 9.821579 5.736766 1.106567 4.522210 5.986310 5.768201 3.623260 6.153443 8.240694 6.137446 7.822561 5.600622 5.205253 6.813982 1.811224 0.000000 6.439965 2.065638 3.861635 9.629546 10.510297 7.486557 11.861120 6.858380 5.656862 8.100416 4.345745 6.091358 5.427953 3.335578 4.050386 8.339240 9.321002 10.573837 6.518792 1.100638 4.088233 7.249068 6.691003 4.332207 7.173143 9.464920 6.472883 7.984456 6.651874 5.790212 7.518690 1.813759 1.806625 0.000000 4.539923 2.563315 2.136358 7.938066 9.246808 5.929948 10.102172 6.383737 4.966352 7.100139 4.106751 4.871826 3.900199 2.882623 2.703560 6.898724 8.342959 8.998157 4.964304 3.145343 1.105150 7.092245 6.533134 4.652934 5.820084 8.780546 5.088072 6.142982 5.634709 4.277411 5.700498 2.871832 4.163830 3.433584 0.000000 3.461261 3.897736 2.133622 7.337518 8.618419 5.695623 9.296619 6.382183 4.964801 6.787896 4.596493 4.417951 3.317460 3.553856 2.714134 6.492909 7.884995 8.312045 4.009067 4.549061 1.105529 7.097536 6.788901 5.410390 5.127367 8.381669 5.056986 5.828347 4.920439 3.499530 4.490769 4.055258 5.415008 5.075544 1.813875 0.000000 4.402711 3.973431 2.072232 9.017523 10.158861 7.256223 11.011320 7.550566 6.045796 8.200347 5.412127 5.565096 4.288864 4.087213 3.325243 8.069091 9.304050 9.967085 4.371542 4.037833 1.100858 8.140396 7.890702 6.131369 6.369228 9.672627 6.495328 7.459872 5.171989 3.470858 4.894964 3.275458 4.983708 4.378543 1.811466 1.808415 0.000000 8.402108 10.562172 10.477119 3.261848 2.507627 5.579323 1.015792 6.193319 7.120330 4.700517 8.349536 7.057971 8.216102 9.354857 9.298967 4.393434 3.860897 2.067832 9.709859 11.783938 10.783840 6.458679 6.682750 8.689301 6.293601 4.535648 6.458772 5.680715 9.824241 10.537294 9.848452 11.977467 11.811550 12.611503 10.925776 10.082877 11.774016 0.000000 8.240549 10.038341 10.030956 2.518165 3.270327 4.741063 1.015544 6.208045 6.959399 4.709446 8.022444 6.961253 7.997422 8.942320 8.928164 3.877719 4.378541 2.074677 9.650588 11.366864 10.101172 6.757679 6.574309 8.332609 6.373445 5.320707 5.722035 4.549405 9.941672 10.354820 9.809902 11.578048 11.542799 12.101653 10.161943 9.327935 11.088625 1.775395 0.000000 C14H18N4O3 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 0 272.17479999999983 AuxInfo=1/0/N:19,20,21,8,12,11,17,9,10,13,14,15,16,18,6,7,5,4,1,2,3/E:(1,2)(5,6)(10,11)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:39OOON2N2NNCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s9;s1s12;s2s11;s3s13s14;s4s6s10;s5s10;s4s5s7;s1;s2;s3;s8;s8;s11;s12;s17;s6;s6;s19;s19;s19;s20;s20;s20;s21;s21;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5866437 0.1483063 0.1362572 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= 13203 NPrTT= 67656 LenC2= 11299 LenP2D= 35771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.36D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 39 MxSgA2= 39. 1 Closed 1 0 1 -987.391082342222 -987.461389552020 -0.070307209798 -987.648495965153 -0.187106413133 -987.667142016359 -0.018646051206 -987.683896594170 -0.016754577811 -987.685526038352 -0.001629444182 -987.685598211405 -0.000072173053 -987.685612755661 -0.000014544255 -987.685615363365 -0.000002607704 -987.685703207138 -0.000087843773 -987.685703285785 -0.000000078647 -987.685703465381 -0.000000179596 -987.685703564315 -0.000000098934 -987.685703578927 -0.000000014612 -987.685703579645 -0.000000000718 -987.685703579705 -0.000000000060 -987.685703579737 -0.000000000032 -987.685703580 17 9.830590981974e+02 -5.611000849107e+03 1.987821983821e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469256287. IVT= 204028 IEndB= 204028 NGot= 4160749568 MDV= 3699027770 LenX= 3699027770 LenY= 3698966813 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 4160748928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063801. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 4.70D+02 8.48D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.16D+02 1.95D+00. 117 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 4.69D-01 5.31D-02. 117 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 2.15D-04 1.34D-03. 84 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.25D-08 1.60D-05. 9 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.64D-12 1.01D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 9.83D-16 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 564 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.699 -25.030 174.752 10.469 -0.737 153.672 440.039 -71.727 340.702 36.807 -12.595 290.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2443.800S 2017-04-14T04:22:16.000+02:00 -18.78860 -18.78569 -18.78044 -14.00728 -13.99960 -13.97835 -13.97382 -9.98674 -9.97657 -9.96668 -9.96628 -9.96268 -9.94619 -9.94297 -9.93605 -9.92739 -9.92239 -9.91153 -9.90646 -9.90306 -9.90190 -0.97196 -0.95526 -0.94404 -0.90532 -0.84955 -0.80556 -0.78378 -0.77568 -0.72484 -0.68928 -0.68333 -0.64833 -0.62943 -0.61825 -0.60596 -0.58180 -0.56468 -0.54396 -0.52509 -0.50101 -0.49324 -0.47339 -0.46136 -0.45780 -0.45009 -0.43146 -0.41925 -0.41578 -0.41131 -0.40630 -0.40372 -0.39710 -0.39007 -0.38615 -0.38458 -0.37940 -0.37456 -0.35322 -0.34963 -0.34221 -0.33391 -0.32743 -0.30832 -0.30570 -0.30039 -0.28098 -0.26523 -0.25603 -0.24293 -0.23738 -0.22434 -0.20539 -0.20218 -0.19690 -0.18392 -0.17529 -0.04326 -0.04150 -0.03307 -0.01310 0.01854 0.04949 0.05758 0.06946 0.07721 0.08323 0.09562 0.10473 0.10832 0.11500 0.11793 0.12403 0.12627 0.13028 0.13445 0.14399 0.14766 0.15208 0.15513 0.16259 0.17077 0.17167 0.17805 0.17991 0.18324 0.18746 0.18991 0.20294 0.20514 0.21085 0.21911 0.22427 0.23199 0.23526 0.24117 0.24337 0.26371 0.26643 0.26880 0.27037 0.27827 0.28301 0.29538 0.29900 0.30558 0.31085 0.32182 0.32491 0.33197 0.33677 0.33880 0.35110 0.35997 0.37004 0.37313 0.38466 0.38959 0.39190 0.39687 0.40399 0.41044 0.41622 0.42116 0.43230 0.43698 0.44366 0.45355 0.46507 0.47163 0.48080 0.48229 0.48939 0.50719 0.51854 0.54113 0.55539 0.56324 0.56744 0.57426 0.58559 0.59308 0.59833 0.61370 0.62383 0.63495 0.64402 0.65423 0.67178 0.69094 0.71966 0.72784 0.73783 0.74328 0.77188 0.78089 0.79987 0.80657 0.82600 0.82736 0.84899 0.86587 0.86782 0.87814 0.88417 0.90473 0.90834 0.92513 0.93049 0.94633 0.94876 0.95803 0.96962 0.99033 1.00553 1.01633 1.03282 1.04513 1.05504 1.06805 1.07361 1.09466 1.10932 1.11884 1.12480 1.13773 1.14770 1.15495 1.16327 1.17169 1.19304 1.19669 1.20575 1.21292 1.25900 1.32577 1.34506 1.38413 1.41179 1.42752 1.50327 1.52525 1.70751 1.74319 1.77929 22.28940 22.40110 22.46677 22.51406 22.52709 22.53104 22.56685 22.58351 22.60308 22.66284 22.67945 22.71128 22.71850 22.79079 31.46560 31.49233 31.55444 31.57928 41.53778 41.55625 41.57434 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 O O O N 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 -0.288314 -0.304991 -0.309389 -0.126935 -0.067347 -0.634234 -0.594569 -0.702611 0.593877 0.341785 -0.673428 -0.543937 0.273621 0.288567 -0.002417 0.110074 -0.431812 -0.021839 -0.524969 -0.527441 -0.524600 0.225522 0.233372 0.266543 0.272477 0.235980 0.345342 0.318822 0.214999 0.261020 0.230153 0.256040 0.221687 0.229109 0.249901 0.233978 0.228082 0.326092 0.321789 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 N N N N C C C C C C C C C C C C C C -0.288314 -0.304991 -0.309389 -0.126935 -0.067347 0.029931 0.053312 -0.243716 0.593877 0.341785 -0.406885 -0.271460 0.273621 0.288567 -0.002417 0.110074 -0.195832 -0.021839 0.181202 0.179394 0.187361 0.00000 1.47985051e+00 -2.10859452e-01 3.33663537e-01 2.68699303e+02 -2.50296627e+01 1.74752331e+02 1.04690877e+01 -7.36701350e-01 1.53671915e+02 -8.0306 -4.2365 -0.0002 0.0003 0.0007 4.7523 19.7186 31.7023 39.0558 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3576 31.6476 39.0358 54.3649 71.0431 80.3373 91.5741 104.3054 130.7821 151.0267 161.9165 166.1093 193.0736 208.0268 213.5570 218.0829 240.7937 268.6110 294.2616 300.8966 323.3323 324.4457 368.3663 423.7218 427.3887 449.4166 456.4770 473.6883 478.2891 496.5561 527.5601 534.1892 539.8490 563.5862 574.6884 591.1046 638.2760 659.1625 703.2922 734.1845 746.7470 769.4438 777.5522 799.8290 865.8771 870.9898 896.8483 900.4630 911.5031 932.6034 940.3205 951.1031 989.6957 1004.5389 1036.7905 1106.8874 1111.2312 1111.3937 1113.0219 1133.2910 1149.6377 1154.5298 1158.4239 1175.1542 1180.4980 1209.3645 1213.3958 1286.9452 1294.6336 1307.7852 1320.0464 1343.0733 1357.8408 1397.9382 1416.4335 1434.4952 1438.0092 1446.0462 1452.8844 1457.5225 1458.5807 1460.0764 1465.1853 1475.1889 1478.4817 1484.2153 1486.5980 1535.5982 1567.9636 1577.4504 1601.9659 1603.9336 1623.2478 2959.7410 2973.7521 2974.9692 2976.2207 3009.4498 3073.3606 3075.4394 3081.7564 3106.3246 3119.6041 3122.4576 3127.1279 3140.4738 3155.7887 3525.1565 3565.3460 3676.9822 3726.1331 4.7561 4.9720 4.9028 3.0810 3.3499 2.5353 3.1029 4.9646 1.6477 1.3987 1.5423 1.0908 4.5393 4.3557 4.1304 4.6108 5.2744 3.1647 5.0315 3.1660 3.2961 3.6710 5.2683 1.3565 4.4607 2.5568 3.3262 2.9036 1.2914 4.8938 1.0686 2.7306 2.2409 2.5463 6.8007 4.7947 4.3114 4.9317 7.9707 5.9411 5.1400 3.9395 7.0237 5.5731 4.9815 1.8552 2.7949 2.0450 2.4899 1.6808 9.1322 2.0617 1.6870 4.9711 5.6877 2.5282 1.2429 1.2502 1.2864 2.0319 1.3536 1.3838 1.4461 1.3253 2.4045 2.0967 1.6969 1.8599 6.0386 4.7360 1.6401 2.7510 6.7850 1.8675 1.2676 1.2405 1.5492 2.7726 1.4872 1.0758 1.1805 1.0778 1.7214 1.0604 3.1579 1.0542 1.0592 3.8651 7.0566 3.5818 1.9779 4.1377 1.4899 1.0603 1.0312 1.0322 1.0310 1.0996 1.1033 1.1054 1.0990 1.0921 1.1030 1.1032 1.1044 1.0915 1.0919 1.0449 1.0438 1.1047 1.1059 0.0011 0.0029 0.0044 0.0054 0.0100 0.0096 0.0153 0.0318 0.0166 0.0188 0.0238 0.0177 0.0997 0.1111 0.1110 0.1292 0.1802 0.1345 0.2567 0.1689 0.2030 0.2277 0.4212 0.1435 0.4801 0.3043 0.4083 0.3839 0.1741 0.7109 0.1752 0.4591 0.3848 0.4765 1.3233 0.9871 1.0349 1.2625 2.3228 1.8868 1.6887 1.3742 2.5019 2.1006 2.2005 0.8292 1.3245 0.9770 1.2188 0.8613 4.7575 1.0988 0.9736 2.9555 3.6022 1.8250 0.9043 0.9098 0.9389 1.5376 1.0541 1.0868 1.1433 1.0783 1.9742 1.8068 1.4720 1.8149 5.9633 4.7724 1.6839 2.9237 7.3706 2.1503 1.4984 1.5040 1.8875 3.4159 1.8497 1.3465 1.4797 1.3537 2.1773 1.3595 4.0671 1.3683 1.3791 5.3700 10.2216 5.2512 2.9907 6.2716 2.3129 5.4727 5.3727 5.3822 5.3806 5.8678 6.1403 6.1598 6.1494 6.2087 6.3245 6.3375 6.3629 6.3427 6.4068 7.6500 7.8179 8.7996 9.0464 0.2037 0.6242 1.4560 3.3575 2.0632 3.1373 7.2300 2.9783 1.9614 2.7841 3.2341 0.2074 2.1650 0.6787 9.6595 4.1434 13.6442 5.6123 7.2388 2.2278 5.9334 9.5803 3.9139 264.6051 14.2074 5.0240 2.6825 25.0827 154.4357 11.6140 4.1017 12.3245 70.0418 34.5415 3.1393 4.5528 7.5091 8.6103 4.5168 5.9758 6.6929 10.9522 11.7690 17.8499 8.4829 12.5581 29.3592 29.1902 2.3317 11.8348 61.0266 7.2931 9.0195 97.2797 168.9861 19.2618 8.5625 8.0710 2.0632 11.5140 2.0746 4.3932 16.5468 6.2134 39.9886 12.8498 9.8733 1.9557 155.9302 41.8179 4.8013 9.1091 6.7826 55.1466 5.2298 24.5235 8.3465 141.3228 105.7165 20.0063 10.1273 2.6555 31.9141 6.3285 198.4096 18.6029 23.4152 136.6288 55.9252 140.0106 703.7649 68.4459 181.1830 33.8920 72.2239 102.6014 51.3045 10.6453 26.2482 20.8963 30.0781 26.8497 26.4504 22.7532 14.8243 3.2000 0.7330 86.3649 115.0265 83.6124 43.7727 8 8 8 7 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 0.07 0.04 -0.13 -0.10 -0.01 0.10 -0.02 -0.01 0.04 0.04 -0.11 0.02 -0.01 0.04 0.09 0.06 -0.11 -0.10 0.03 -0.11 0.14 -0.01 0.10 -0.11 0.00 0.07 -0.09 0.00 0.04 -0.04 -0.04 0.04 -0.02 0.03 0.06 -0.12 0.03 0.04 -0.08 -0.05 0.01 0.02 -0.01 0.01 -0.01 0.03 -0.06 -0.04 -0.02 0.09 0.03 0.02 -0.06 0.08 0.13 -0.02 -0.09 -0.05 -0.07 0.18 -0.13 0.05 0.07 -0.03 0.18 -0.09 0.00 0.09 -0.18 -0.07 0.04 0.00 0.06 0.08 -0.17 -0.04 0.16 0.04 0.05 -0.08 -0.13 0.07 -0.18 -0.10 0.19 -0.07 -0.09 0.09 -0.04 -0.02 0.14 0.00 -0.14 -0.02 -0.08 0.19 0.02 -0.08 0.18 -0.10 -0.08 0.24 -0.18 0.06 0.11 -0.14 0.11 -0.01 -0.12 0.02 0.11 0.01 -0.07 0.18 0.05 -0.18 0.13 -0.12 -0.04 0.00 0.02 0.01 -0.04 -0.08 0.02 0.04 0.10 0.04 0.01 0.10 0.08 0.03 0.02 -0.11 -0.04 0.18 0.22 0.07 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