Gaussian 09 GINC-KIMIK2019 CBGUSER 000257366 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.19069999999988 0 1 AuxInfo=1/0/N:18,19,14,15,12,13,20,5,6,7,8,9,17,11,16,10,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.2,15.3,16.3,17.1/rA:43ONNN1CCCCCC3CC3C3C3C3C3CCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s1s9;s10;s10;s12;s13;s14s15;s1;s16;s17;s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16081.inp" -scrdir="/scratch/" chk=000257366.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 000257366 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 11 17 5 6 9 7 8 10 20 7 21 22 8 23 24 25 26 27 28 11 29 30 12 13 31 32 14 33 15 34 16 35 16 36 18 19 37 38 39 40 41 20 42 43 1.4522 1.4446 1.5004 1.5 1.4963 1.5013 1.497 1.4449 1.1556 1.5415 1.1125 1.1106 1.5432 1.1111 1.1122 1.1127 1.1105 1.1119 1.1125 1.5372 1.1112 1.1119 1.4133 1.4051 1.1029 1.1021 1.3906 1.0889 1.3979 1.0868 1.407 1.0889 1.4 1.0888 1.4945 1.5352 1.1042 1.1043 1.099 1.0994 1.0973 1.449 1.1181 1.1179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 11 5 5 6 7 7 8 2 2 2 7 7 21 2 2 2 8 8 23 3 3 3 5 5 25 3 3 3 6 6 27 2 2 2 11 11 29 3 3 12 1 1 1 9 9 31 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 1 1 19 19 37 16 16 16 39 39 40 17 17 17 20 20 42 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 6 9 9 8 10 10 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 11 29 30 29 30 30 12 13 13 9 31 32 31 32 32 14 33 33 15 34 34 16 35 35 16 36 36 15 18 18 19 37 38 37 38 38 39 40 41 40 41 41 20 42 43 42 43 43 113.4631 109.6994 111.1162 111.2604 110.1328 113.1057 115.6106 109.2662 112.7959 108.4229 109.6197 109.2966 107.3692 109.3066 108.3676 112.851 109.0256 109.6109 107.5966 109.0278 111.8999 109.1796 109.8959 109.4659 107.3337 108.87 108.5556 112.7442 109.1126 109.576 107.9196 106.9227 114.3008 111.1556 109.9101 108.8623 105.6212 116.8184 123.8409 119.2152 102.6948 109.8617 109.1011 112.0887 112.8453 109.9792 120.1934 119.7263 120.068 120.1105 121.0297 118.8592 120.6581 119.6567 119.684 120.7579 119.2271 120.0144 119.0621 119.9125 121.0252 102.6109 109.5621 109.6056 112.3135 112.309 110.1626 111.3451 111.1139 112.7127 107.3184 107.0271 107.0356 111.5801 109.3996 109.4507 110.7658 110.7691 104.6412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A80 A81 4 4 20 20 19 19 37 37 -1 -2 180.2414 estimate D2E/DX2|estimate D2E/DX2 179.8707 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 17 17 17 11 11 11 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 2 29 29 29 30 30 30 3 3 13 13 3 3 12 12 10 10 33 33 10 10 34 34 12 12 35 35 13 13 36 36 14 14 14 15 15 15 1 1 1 37 37 37 38 38 38 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 9 31 32 19 37 38 7 21 22 7 21 22 8 23 24 8 23 24 11 29 30 11 29 30 5 25 26 5 25 26 6 27 28 6 27 28 12 13 12 13 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 1 31 32 1 31 32 1 31 32 14 33 14 33 15 34 15 34 16 35 16 35 16 36 16 36 15 18 15 18 14 18 14 18 39 40 41 39 40 41 20 42 43 20 42 43 20 42 43 -176.0273 -56.6066 64.0275 179.7482 -60.754 60.2356 60.3051 -61.8852 179.344 -176.2493 61.5604 -57.2104 -60.467 -179.1704 61.7785 176.1722 57.4688 -61.5823 91.8598 -30.007 -149.449 -145.5926 92.5406 -26.9013 60.3518 -61.4254 179.9017 -168.581 69.6419 -49.031 -60.3922 -179.0597 61.4261 169.8732 51.2056 -68.3085 67.554 -116.5618 -164.1662 11.718 -59.7301 63.2537 -179.1023 64.3486 -172.6676 -55.0236 -178.2253 -55.2415 62.4025 60.0423 178.3598 -63.6812 178.3355 -63.347 54.612 -64.1266 54.1909 172.1499 -178.7144 63.4284 -61.3988 -54.1244 -171.9816 63.1911 61.1141 -56.7431 178.4296 175.991 -2.733 -0.0926 -178.8165 -175.267 5.0189 0.5244 -179.1897 -0.2269 -179.8302 178.4927 -1.1106 -0.6448 179.6343 179.0754 -0.6455 0.1141 -179.7198 179.7173 -0.1166 0.3226 -179.8454 -179.9587 -0.1267 -57.0481 62.5233 -177.3391 123.1213 -117.3073 2.8304 179.1437 56.2209 -57.8935 61.5825 -61.3403 -175.4547 -63.246 173.8312 59.7168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 258 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 10818 LenP2D= 33953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.33D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00299 0.00345 0.00444 0.00511 0.00656 0.00736 0.00778 0.00910 0.01076 0.01114 0.01545 0.01762 0.01824 0.01966 0.02059 0.02073 0.02093 0.02100 0.02105 0.02130 0.02543 0.04111 0.04205 0.04430 0.04669 0.04693 0.05311 0.05338 0.05487 0.05496 0.05558 0.05725 0.05808 0.05900 0.05966 0.06059 0.06086 0.07177 0.07188 0.07709 0.08127 0.08597 0.08798 0.08918 0.08956 0.08991 0.09096 0.09793 0.10859 0.11063 0.12611 0.12687 0.13340 0.13402 0.14451 0.15558 0.15845 0.15998 0.16002 0.16009 0.16039 0.16064 0.16074 0.16267 0.16341 0.17450 0.21318 0.21625 0.21888 0.21953 0.22219 0.22682 0.23045 0.23245 0.23406 0.25009 0.26528 0.27102 0.28071 0.28798 0.29172 0.29707 0.30098 0.31204 0.31774 0.31822 0.31960 0.32211 0.32310 0.32349 0.32371 0.32383 0.32414 0.32458 0.32493 0.32549 0.32752 0.33179 0.33227 0.33288 0.33370 0.33480 0.33750 0.33795 0.33956 0.34543 0.34844 0.34947 0.34977 0.35874 0.37903 0.38360 0.38852 0.39630 0.41021 0.41963 0.43320 0.45239 0.45829 0.47345 0.49650 1.17142 RFO step: Lambda=-9.91512180D-08. 1 2 3 0.00142717 0.00000176 0.00000000 0.00000123 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.78053 2.75986 2.80426 2.80201 2.80113 2.79990 2.78770 2.68767 2.25482 2.90441 2.11633 2.08800 2.90907 2.08919 2.11583 2.10640 2.08047 2.08593 2.10810 2.90125 2.11022 2.08825 2.69964 2.69425 2.09752 2.10107 2.65796 2.06911 2.66931 2.06688 2.68448 2.07451 2.67305 2.07382 2.87101 2.91682 2.10013 2.09979 2.09134 2.09222 2.08627 2.77979 2.08926 2.08911 1.96583 1.90796 1.97673 1.97359 1.96570 2.08327 2.07786 1.92366 1.93897 1.91048 1.90495 1.89897 1.88601 1.93721 1.89977 1.94517 1.89798 1.89599 1.88651 1.93876 1.92535 1.91919 1.89569 1.90224 1.88144 1.93635 1.90369 1.94506 1.88473 1.90335 1.88908 1.93921 1.96744 1.89883 1.90297 1.88499 1.86729 2.10974 2.12914 2.04375 1.86123 1.93060 1.91526 1.91971 1.94670 1.89071 2.11430 2.09782 2.07065 2.11165 2.10493 2.06638 2.12733 2.07333 2.08244 2.12885 2.07236 2.08188 2.04038 2.11634 2.12646 1.84035 1.93536 1.93577 1.93063 1.93063 1.89140 1.94798 1.94675 1.94265 1.86759 1.87831 1.87670 1.96132 1.90187 1.90203 1.91352 1.91350 1.86927 3.13323 3.14639 -3.12524 -1.03815 1.04695 3.12866 -1.06424 1.03815 1.04327 -1.07050 3.13124 -3.02213 1.14729 -0.93415 -1.03707 -3.12539 1.07876 3.02656 0.93823 -1.14080 1.41373 -0.72830 -2.79650 -2.68662 1.45454 -0.61366 0.93286 -1.17024 3.04008 -2.78565 1.39443 -0.67843 -0.91768 -2.99164 1.20688 2.79886 0.72490 -1.35976 0.70615 -2.47217 -3.04918 0.05569 -0.99128 1.12927 -3.10847 1.14268 -3.01996 -0.97451 -3.08621 -0.96566 1.07978 0.97154 3.05689 -1.17725 3.06093 -1.13691 0.91214 -1.17296 0.91239 2.96144 -3.11507 1.07399 -1.02428 -0.93627 -3.03040 1.15452 1.08685 -1.00728 -3.10554 3.10333 -0.00684 -0.00328 -3.11344 -3.09241 0.07265 0.01378 -3.10435 -0.00707 -3.13465 3.10358 -0.02401 -0.01452 -3.14150 3.10411 -0.02287 0.00672 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-0.00001 0.00021 0.00041 0.00003 0.00027 0.00047 0.00009 2.78049 2.75981 2.80404 2.80179 2.80082 2.80009 2.78760 2.68770 2.25476 2.90438 2.11640 2.08799 2.90907 2.08922 2.11588 2.10639 2.08046 2.08598 2.10816 2.90124 2.11032 2.08829 2.69968 2.69413 2.09754 2.10106 2.65785 2.06913 2.66935 2.06688 2.68454 2.07449 2.67297 2.07381 2.87104 2.91676 2.10014 2.09978 2.09133 2.09218 2.08624 2.77998 2.08923 2.08909 1.96588 1.90806 1.97698 1.97339 1.96554 2.08305 2.07763 1.92374 1.93909 1.91061 1.90482 1.89890 1.88587 1.93730 1.89984 1.94521 1.89796 1.89592 1.88640 1.93864 1.92525 1.91911 1.89583 1.90233 1.88152 1.93624 1.90366 1.94518 1.88473 1.90345 1.88900 1.93968 1.96756 1.89857 1.90293 1.88474 1.86721 2.10963 2.12914 2.04386 1.86101 1.93057 1.91520 1.91974 1.94697 1.89072 2.11429 2.09760 2.07088 2.11157 2.10491 2.06648 2.12725 2.07344 2.08241 2.12883 2.07238 2.08188 2.04046 2.11627 2.12644 1.84039 1.93532 1.93584 1.93059 1.93061 1.89139 1.94790 1.94675 1.94262 1.86763 1.87833 1.87676 1.96115 1.90200 1.90213 1.91338 1.91338 1.86948 3.13299 3.14648 -3.12676 -1.03978 1.04528 3.12889 -1.06405 1.03834 1.04304 -1.07069 3.13106 -3.02236 1.14710 -0.93434 -1.03686 -3.12526 1.07896 3.02651 0.93811 -1.14085 1.41241 -0.73001 -2.79802 -2.68778 1.45299 -0.61501 0.93322 -1.16991 3.04043 -2.78636 1.39370 -0.67915 -0.91805 -2.99193 1.20664 2.79955 0.72568 -1.35894 0.70784 -2.47070 -3.04861 0.05604 -0.99132 1.12911 -3.10841 1.14274 -3.02002 -0.97434 -3.08643 -0.96600 1.07967 0.97166 3.05691 -1.17727 3.06118 -1.13675 0.91225 -1.17289 0.91236 2.96137 -3.11633 1.07287 -1.02560 -0.93709 -3.03107 1.15365 1.08579 -1.00819 -3.10666 3.10349 -0.00641 -0.00291 -3.11280 -3.09251 0.07240 0.01347 -3.10481 -0.00719 -3.13467 3.10318 -0.02430 -0.01453 -3.14154 3.10426 -0.02276 0.00653 -3.13246 3.13394 -0.00505 0.00423 -3.13999 3.13116 -0.01305 -1.00412 1.08400 -3.10304 2.14021 -2.05486 0.04129 3.13673 1.01249 -1.02212 1.04336 -1.08087 -3.11549 -1.05245 3.10650 1.07188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000014 0.007333 0.001427 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.895799e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 11 17 5 6 9 7 8 10 20 7 21 22 8 23 24 25 26 27 28 11 29 30 12 13 31 32 14 33 15 34 16 35 16 36 18 19 37 38 39 40 41 20 42 43 1.4714 1.4605 1.484 1.4828 1.4823 1.4816 1.4752 1.4223 1.1932 1.5369 1.1199 1.1049 1.5394 1.1056 1.1196 1.1147 1.1009 1.1038 1.1156 1.5353 1.1167 1.1051 1.4286 1.4257 1.11 1.1118 1.4065 1.0949 1.4125 1.0937 1.4206 1.0978 1.4145 1.0974 1.5193 1.5435 1.1113 1.1112 1.1067 1.1072 1.104 1.471 1.1056 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 A79 11 5 5 6 7 7 8 2 2 2 7 7 21 2 2 2 8 8 23 3 3 3 5 5 25 3 3 3 6 6 27 2 2 2 11 11 29 3 3 12 1 1 1 9 9 31 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 1 1 19 19 37 16 16 16 39 39 40 17 17 17 20 20 42 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 6 9 9 8 10 10 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 11 29 30 29 30 30 12 13 13 9 31 32 31 32 32 14 33 33 15 34 34 16 35 35 16 36 36 15 18 18 19 37 38 37 38 38 39 40 41 40 41 41 20 42 43 42 43 43 112.6337 109.3182 113.2583 113.0785 112.6265 119.3626 119.0524 110.2176 111.0951 109.4622 109.1457 108.8029 108.0603 110.9938 108.8489 111.4502 108.7461 108.6321 108.0892 111.0826 110.3147 109.9616 108.6152 108.9902 107.7984 110.9445 109.0733 111.444 107.9873 109.0539 108.2364 111.1087 112.7262 108.7952 109.0319 108.0019 106.9876 120.8793 121.9908 117.0982 106.6404 110.6151 109.7364 109.9911 111.5379 108.3296 121.1406 120.1961 118.6395 120.9886 120.6035 118.3946 121.8872 118.7928 119.3152 121.9743 118.7373 119.2832 116.9049 121.2575 121.8374 105.4444 110.8877 110.9116 110.6169 110.6167 108.3694 111.6112 111.5407 111.3057 107.005 107.6194 107.5267 112.3753 108.969 108.978 109.6365 109.6354 107.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 4 20 19 37 -1 179.5207 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 17 17 17 11 11 11 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 2 29 29 29 30 30 30 3 3 13 13 3 3 12 12 10 10 33 33 10 10 34 34 12 12 35 35 13 13 36 36 14 14 14 15 15 15 1 1 1 37 37 37 38 38 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 11 11 11 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 9 31 32 19 37 38 7 21 22 7 21 22 8 23 24 8 23 24 11 29 30 11 29 30 5 25 26 5 25 26 6 27 28 6 27 28 12 13 12 13 3 25 26 3 25 26 3 25 26 3 27 28 3 27 28 3 27 28 1 31 32 1 31 32 1 31 32 14 33 14 33 15 34 15 34 16 35 16 35 16 36 16 36 15 18 15 18 14 18 14 18 39 40 41 39 40 41 20 42 43 20 42 43 20 42 -179.0632 -59.4817 59.9857 179.2589 -60.9764 59.4816 59.7748 -61.335 179.407 -173.1553 65.735 -53.5231 -59.4195 -179.0716 61.8086 173.4088 53.7568 -65.3631 81.0006 -41.7283 -160.2276 -153.9322 83.3389 -35.1604 53.4488 -67.0501 174.1837 -159.6062 79.895 -38.8713 -52.5793 -171.4086 69.1489 160.363 41.5338 -77.9088 40.4595 -141.6447 -174.7051 3.1907 -56.796 64.7026 -178.1023 65.4707 -173.0307 -55.8356 -176.8271 -55.3285 61.8667 55.6649 175.1466 -67.4516 175.3783 -65.1399 52.2619 -67.2054 52.2764 169.6781 -178.4802 61.5349 -58.6869 -53.6444 -173.6292 66.149 62.2722 -57.7127 -177.9345 177.8076 -0.3919 -0.1877 -178.3872 -177.1821 4.1627 0.7893 -177.8659 -0.4048 -179.6024 177.8221 -1.3755 -0.832 -179.9946 177.8522 -1.3104 0.385 -179.4624 179.5785 -0.2689 0.2276 -179.9259 179.3858 -0.7677 -57.4392 62.2018 -177.7016 122.7209 -117.6381 2.4585 179.7113 57.9905 -58.563 59.7679 -61.953 -178.5065 -60.3168 177.9623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 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4.622881 3.100698 2.512100 9.072910 9.981404 11.476961 12.213772 0.000000 2.127450 5.116174 7.875158 3.642261 5.831193 6.296379 6.974931 7.388917 4.099952 9.222054 2.713390 9.984236 10.046772 11.346894 11.409403 12.039803 1.111159 13.532476 2.196573 2.784693 6.426489 5.287069 6.138121 6.864889 6.700009 7.649243 8.285616 7.195604 4.590588 4.227880 2.509947 3.080350 9.635731 9.744921 11.982856 12.083482 1.802241 0.000000 12.796363 9.184107 6.334924 17.151402 8.464198 8.692184 7.006615 7.279146 10.630440 4.931988 11.408855 4.218611 4.532164 2.878401 3.314295 2.184366 13.744230 1.106689 15.113809 16.220188 8.592240 9.055295 9.426929 8.829992 7.126455 6.618382 7.120811 7.405585 10.898542 11.128516 11.416441 11.106469 4.954676 5.412649 2.808513 3.565361 13.561755 13.811424 0.000000 12.865290 9.208831 6.314029 17.421098 8.506699 8.533775 7.195204 7.218382 10.590002 4.926106 11.560380 4.234450 4.511091 2.908563 3.285132 2.183840 13.945514 1.107154 15.218163 16.420852 8.423799 9.226061 9.273986 8.457442 7.563484 6.821621 6.868616 7.573971 10.725470 11.028803 11.686048 11.333437 4.969482 5.392766 2.861467 3.523542 13.825791 14.111950 1.779671 0.000000 12.904715 9.182357 6.328249 17.440466 8.702932 8.430289 7.314200 6.975626 10.619846 4.928082 11.546215 4.649171 4.083188 3.477215 2.672617 2.178502 13.952978 1.104004 15.274957 16.456010 8.810514 9.456385 9.018405 8.536527 7.479477 7.156632 6.567971 7.102822 10.928568 10.952098 11.506690 11.413132 5.599715 4.736194 3.836319 2.419582 13.911459 13.983453 1.784163 1.783483 0.000000 2.601337 6.222154 8.998587 3.211179 6.675873 7.286986 8.135504 8.660762 4.837093 10.396714 3.996035 10.998646 11.391538 12.403627 12.755972 13.257493 2.171216 14.762874 1.105588 2.116417 6.772922 6.156061 7.259804 7.395136 8.257758 8.623176 9.440214 8.846974 4.592387 4.992045 4.601507 4.238266 10.469761 11.205519 12.927819 13.526750 2.532950 3.100201 15.132350 15.142175 15.322727 0.000000 2.606247 6.220918 9.116672 3.211103 7.027056 7.135429 8.408933 8.512054 4.828383 10.533460 3.991878 11.332397 11.352931 12.730892 12.754907 13.426744 2.171274 14.945240 1.105508 2.116342 7.283836 6.657321 6.848592 7.390117 8.409958 9.083297 9.231735 8.548796 4.902806 4.640224 4.233579 4.595563 10.958645 11.002903 13.376947 13.415320 3.100481 2.529357 15.357223 15.404990 15.391534 1.778569 0.000000 1.6969461 0.0763443 0.0744554 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= 222 222 223 223 223 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 10754 LenP2D= 33692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.45D-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= 219 220 221 222 222 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -861.445341439446 -861.523848591134 -0.078507151688 -861.663550068801 -0.139701477667 -861.062589052674 0.600961016127 -861.680114271277 -0.617525218603 -861.750208571081 -0.070094299804 -861.750933435639 -0.000724864558 -861.751005514854 -0.000072079215 -861.751012783459 -0.000007268605 -861.751044565069 -0.000031781610 -861.751044705225 -0.000000140156 -861.751044785277 -0.000000080052 -861.751044873460 -0.000000088183 -861.751044907443 -0.000000033983 -861.751044907952 -0.000000000509 -861.751044907988 -0.000000000036 -861.751044908014 -0.000000000025 -861.751044908 17 8.578257852900e+02 -4.832863730741e+03 1.699261857129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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. 1.41553050e+00 -7.62459340e-02 4.08218636e-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 43 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004991245 -0.000292868 0.006265474 0.001628426 0.000962761 0.020428322 -0.000591899 -0.008221837 -0.016317811 -0.068861581 0.007595955 -0.049758774 -0.000541501 -0.002952197 -0.012179946 0.001720582 -0.002794016 -0.011403477 -0.002718597 0.006383056 0.010428420 0.001475391 0.003590094 0.011087687 0.006637233 -0.003959469 -0.014868820 -0.014650909 0.002866863 0.010514875 -0.003971037 -0.002414409 0.016262839 -0.002614341 0.002851315 -0.000352503 -0.006262325 -0.006193548 -0.000490726 0.000524226 0.004462414 -0.000208629 0.002507933 -0.001971856 -0.001362691 0.007432836 -0.001570614 -0.002292443 0.001708442 -0.000427626 0.009510414 0.010950162 0.000878685 -0.000819288 0.003043235 -0.001237563 0.012101041 0.054558281 -0.006589399 0.044743645 0.000713617 -0.001846924 0.003349019 0.001361821 -0.001874388 0.000787874 0.000753828 0.002919918 -0.000627827 0.000749430 0.002764265 0.001891265 -0.000186617 -0.002612979 -0.000117867 -0.001371269 -0.004245749 0.000480654 -0.001558871 0.003141554 -0.002060907 -0.001505808 0.001080610 -0.001901587 0.001689750 0.002723518 -0.000803391 0.002835078 0.002234434 -0.004750902 0.004857011 -0.002473577 -0.002187012 0.005340057 0.003730988 -0.003267333 -0.003028353 0.002156609 0.002795651 -0.003386267 -0.004114493 -0.000729599 0.002998712 0.004378438 0.001720784 0.003611487 -0.003195815 -0.002174945 -0.003720800 0.002647975 -0.004745205 -0.003679924 -0.001470990 -0.004929484 0.001921971 0.004410091 -0.001950719 0.003225676 0.001493073 0.004007001 0.000633260 -0.004049440 -0.001946820 0.000225132 -0.003254621 -0.007503257 0.000537769 0.004491761 -0.006623000 0.068861581 0.011066490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -861.764238359298 -861.764336719643 -0.000098360345 -861.764450292807 -0.000113573164 -861.764449899343 0.000000393463 -861.764450577369 -0.000000678026 -861.764450759170 -0.000000181801 -861.764450808992 -0.000000049822 -861.764450811570 -0.000000002578 -861.764450811788 -0.000000000219 -861.764450811844 -0.000000000055 -861.764450811891 -0.000000000047 -861.764450812 11 8.573137681764e+02 -4.808777723115e+03 1.687365684621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.780000 -14.019531 -14.010897 -14.001227 -9.970667 -9.955683 -9.953209 -9.952579 -9.936570 -9.931282 -9.929849 -9.929676 -9.928648 -9.928403 -9.898955 -9.894385 -9.893929 -9.893779 -9.892039 -9.884355 -0.950933 -0.874056 -0.842355 -0.839105 -0.762286 -0.741198 -0.704294 -0.701515 -0.678572 -0.664575 -0.636185 -0.601928 -0.594944 -0.583278 -0.553892 -0.534918 -0.525753 -0.497750 -0.485013 -0.478430 -0.459743 -0.441500 -0.437046 -0.425659 -0.423993 -0.414749 -0.408168 -0.402131 -0.395657 -0.391788 -0.380561 -0.375053 -0.370736 -0.363305 -0.361706 -0.352525 -0.342841 -0.331336 -0.325043 -0.318806 -0.312762 -0.308470 -0.305724 -0.305030 -0.301727 -0.294555 -0.293008 -0.285515 -0.282758 -0.234708 -0.223339 -0.215614 -0.177832 -0.158548 -0.028706 -0.020541 -0.014724 -0.013492 0.031474 0.062570 0.069582 0.075698 0.085954 0.093919 0.095034 0.097180 0.104068 0.110350 0.113482 0.120070 0.121557 0.125464 0.128860 0.135741 0.136759 0.144460 0.145450 0.150688 0.152809 0.160545 0.164156 0.166663 0.173839 0.175004 0.180379 0.182200 0.188957 0.190583 0.195807 0.199185 0.202673 0.208182 0.209794 0.214161 0.218185 0.229934 0.234070 0.237476 0.250154 0.255642 0.262651 0.272435 0.272710 0.278978 0.287109 0.296889 0.301777 0.311893 0.317377 0.318258 0.323299 0.332620 0.337237 0.340145 0.346520 0.349220 0.355734 0.357755 0.365136 0.370554 0.376865 0.379573 0.393057 0.400525 0.406659 0.409134 0.411764 0.422250 0.425958 0.431665 0.438240 0.448213 0.451320 0.458113 0.461688 0.469268 0.483796 0.484901 0.501343 0.502089 0.509592 0.516866 0.535202 0.577923 0.594961 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13238 0.85939 0.94274 0.91980 0.94728 1.33328 1.13159 0.16971 0.46038 0.37999 1.15940 0.83090 0.82990 0.75320 0.89160 0.92144 1.19782 0.06514 0.05164 0.38851 1.15918 0.83107 0.81254 0.74764 0.92998 0.94273 1.19769 0.08645 0.07096 0.39565 1.16045 0.82962 0.95437 0.74707 0.96645 0.84056 0.90025 0.18518 0.22246 0.20803 1.17433 0.81416 0.73198 0.62629 0.88809 0.81608 0.93069 0.07923 0.09396 0.20404 1.17433 0.81414 0.73084 0.63990 0.85522 0.88326 0.89325 0.06946 0.14319 0.17755 1.17430 0.81416 0.73150 0.64078 0.85204 0.88316 0.90487 0.06273 0.14249 0.17964 1.17429 0.81418 0.73036 0.64376 0.89185 0.81158 0.94045 0.09048 0.10182 0.19942 1.17432 0.81417 0.73370 0.62966 0.79285 0.95147 0.89281 0.03393 0.18937 0.14208 1.17441 0.81409 0.76514 0.31909 0.83008 0.94164 0.79612 -0.10846 -0.18554 0.18984 1.17444 0.81412 0.74834 0.60349 0.71721 0.95501 0.90400 0.01754 0.19945 0.13166 1.17433 0.81410 0.74692 0.53008 0.92298 0.91024 0.79635 0.11256 0.10896 0.26451 1.17432 0.81410 0.74591 0.53667 0.91515 0.91867 0.79950 0.02880 0.15589 0.28081 1.17440 0.81404 0.75039 0.55553 0.91662 0.92728 0.76549 0.06155 0.15096 0.25178 1.17441 0.81401 0.75077 0.55891 0.92019 0.92263 0.76392 0.15750 0.12192 0.25640 1.17439 0.81410 0.75402 0.38430 0.89229 0.90846 0.78201 -0.12580 -0.23899 0.20664 1.17443 0.81423 0.74732 0.60360 0.77913 0.95220 0.84696 0.01029 0.19089 0.09918 1.17420 0.81433 0.72325 0.72824 0.87425 0.93139 0.92183 0.15511 0.25833 0.23146 1.17422 0.81423 0.72945 0.64021 0.83818 0.95874 0.90335 0.05568 0.19978 0.13181 1.17466 0.81385 0.78657 0.34239 0.88265 0.78540 0.83288 0.14896 0.20793 0.17494 0.50914 0.29694 0.51693 0.28348 0.51562 0.27239 0.50977 0.30190 0.51049 0.27531 0.51727 0.27675 0.51494 0.26850 0.51048 0.28224 0.51061 0.28840 0.51438 0.26619 0.51346 0.27671 0.51671 0.28927 0.51815 0.26714 0.51912 0.24893 0.51676 0.26082 0.51738 0.25988 0.51347 0.28009 0.51339 0.27850 0.50878 0.26611 0.50843 0.26498 0.51167 0.26696 0.50174 0.23319 0.50182 0.23300 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.276538 -0.089544 -0.173895 -0.014434 -0.358847 -0.381153 -0.385668 -0.398195 -0.354357 0.463599 -0.265259 -0.381024 -0.369830 -0.368051 -0.440662 0.448581 -0.218216 -0.812405 -0.445654 -0.150234 0.193921 0.199594 0.211994 0.188330 0.214196 0.205976 0.216557 0.207279 0.200989 0.219433 0.209834 0.194018 0.214703 0.231947 0.222424 0.222740 0.206439 0.208108 0.225103 0.226587 0.221372 0.265066 0.265175 0.00000 1.07410121e+00 -2.29473656e-01 4.61733594e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7301 -0.5833 1.1736 3.0284 -173.5054 -111.7238 -128.0109 6.3194 -16.9166 1.0796 -35.7587 26.0229 9.7358 6.3194 -16.9166 1.0796 698.9139 15.3716 69.9276 25.6175 -60.3387 199.1653 27.2295 2.5046 22.9097 -13.4808 -23855.3744 -718.0406 -482.9370 630.5931 -2519.2036 -95.6012 54.1066 -642.6503 63.8353 -2927.2190 -3490.6550 -210.9412 202.5730 -192.9699 -3.6226 0 -861.7644508 3.657E-9 2.754E-5 -26.5856858,19.3473638,7.238322,4.6982885,-12.5770841,0.8026271 C01 [X(C16H23N3O1)] 1.0741012 -0.2294737 0.4617336 @ 0.000007785 -0.000012157 -0.000013046 -0.000014864 0.000016820 0.000118084 -0.000003924 -0.000033992 0.000019530 0.000027982 -0.000005234 0.000014761 -0.000024501 -0.000098251 -0.000042438 -0.000066475 0.000055607 -0.000066754 -0.000032108 0.000047215 -0.000018223 0.000024907 0.000039078 -0.000007203 0.000108313 0.000002149 -0.000074840 0.000006884 -0.000038114 -0.000012241 -0.000023472 0.000014478 0.000014032 0.000059846 0.000031449 0.000004318 -0.000036012 0.000009919 -0.000002016 -0.000041628 0.000025914 0.000012457 0.000028318 0.000019115 -0.000012474 -0.000011075 -0.000044221 -0.000000327 0.000003263 -0.000006670 0.000012124 0.000019438 0.000005439 0.000007179 0.000070502 -0.000015798 0.000055598 -0.000056943 0.000020038 -0.000039603 0.000004323 0.000013747 0.000012082 0.000005536 0.000012045 0.000008862 0.000004660 -0.000008022 0.000005189 0.000005896 -0.000004262 0.000014685 0.000004751 -0.000007263 0.000004326 0.000001810 -0.000010350 0.000000721 0.000008598 -0.000012223 -0.000000800 0.000003638 -0.000008742 -0.000007413 -0.000014186 0.000006503 0.000018246 -0.000000424 -0.000007101 -0.000004846 0.000000139 -0.000001503 -0.000007467 -0.000008327 -0.000000772 -0.000006003 -0.000017718 -0.000010267 0.000016109 -0.000015103 -0.000007573 0.000005684 0.000007488 -0.000001952 0.000005468 0.000001685 -0.000001708 0.000002716 -0.000000271 0.000007514 -0.000003234 -0.000006658 0.000003810 -0.000003576 -0.000002761 -0.000003499 -0.000007421 -0.000002718 0.000007044 -0.000002507 -0.000002792 -0.000003874 0.000006772 -0.000015854 0.000002237 -0.000014818 -0.000007949 0.000003423 -0.000011689 250.19069999999988 AuxInfo=1/0/N:18,19,14,15,12,13,20,5,6,7,8,9,17,11,16,10,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.2,15.3,16.3,17.1/rA:43ONNN1CCCCCC3CC3C3C3C3C3CCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s1s9;s10;s10;s12;s13;s14s15;s1;s16;s17;s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000257366 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.19069999999988 0 1 AuxInfo=1/0/N:18,19,14,15,12,13,20,5,6,7,8,9,17,11,16,10,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.2,15.3,16.3,17.1/rA:43ONNN1CCCCCC3CC3C3C3C3C3CCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s1s9;s10;s10;s12;s13;s14s15;s1;s16;s17;s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16882.inp" -scrdir="/scratch/" chk=000257366-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 000257366 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000399 0.000079 0.098408 0.026413 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.223029e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1402.3338368172 246 572 246 74 74 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:18,19,14,15,12,13,20,5,6,7,8,9,17,11,16,10,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.2,15.3,16.3,17.1/rA:43ONNN1CCCCCC3CC3C3C3C3C3CCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s1s9;s10;s10;s12;s13;s14s15;s1;s16;s17;s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.741611 0.000000 6.601034 2.900422 0.000000 4.862299 8.468131 11.242348 0.000000 4.432019 1.483951 2.489129 8.960862 0.000000 4.852124 1.482762 2.483854 9.661406 2.420021 0.000000 5.818596 2.478046 1.481645 10.230565 1.536947 2.878254 0.000000 6.160818 2.490770 1.475190 10.871309 2.890578 1.539415 2.460333 0.000000 2.411611 1.482292 4.322993 7.257785 2.477193 2.473637 3.820613 3.828711 0.000000 8.010234 4.315784 1.422252 12.601595 3.793223 3.789093 2.506913 2.497337 5.745242 0.000000 1.471394 2.488659 5.291769 5.983955 3.189015 3.777279 4.457080 4.915012 1.535277 6.678701 0.000000 8.750007 5.224519 2.479767 13.213419 4.338431 4.926482 3.011165 3.816068 6.594453 1.428587 7.434411 0.000000 8.919650 5.183605 2.490797 13.540102 4.970844 4.380627 3.743303 2.895901 6.611150 1.425737 7.589695 2.434989 0.000000 10.150811 6.593793 3.768887 14.592724 5.743793 6.195138 4.385048 4.963707 7.981051 2.469297 8.823048 1.406532 2.806174 0.000000 10.302131 6.566858 3.779807 14.894425 6.236398 5.777224 4.918579 4.306262 7.999481 2.470177 8.959770 2.804464 1.412537 2.416075 0.000000 10.894804 7.209903 4.317378 15.420188 6.599810 6.592646 5.217107 5.201388 8.639826 2.895784 9.545672 2.471294 2.472289 1.420564 1.414516 0.000000 1.460456 4.921364 7.715906 3.546794 5.489751 6.140105 6.779994 7.337263 3.749950 9.091655 2.439650 9.771002 10.018710 11.160129 11.382930 11.939365 0.000000 12.410164 8.728932 5.836449 16.909679 8.096383 8.089913 6.700975 6.685918 10.158519 4.415028 11.056139 3.863758 3.870363 2.562406 2.564432 1.519271 13.441884 0.000000 2.390815 6.129218 8.977176 2.664170 6.732300 7.215936 8.115983 8.538670 4.788405 10.379140 3.747152 11.064810 11.300306 12.466562 12.680661 13.253345 1.543516 14.764507 0.000000 3.724741 7.396268 10.207165 1.193198 7.932672 8.552327 9.251991 9.808573 6.133888 11.586483 4.933043 12.229443 12.519670 13.620567 13.886737 14.432607 2.504980 15.933080 1.471000 0.000000 4.759331 2.156991 2.784978 9.331462 1.119914 2.701810 2.178407 3.300625 2.808792 3.986674 3.757062 4.377144 5.217005 5.759659 6.418875 6.686659 5.923096 8.154654 6.999321 8.264633 0.000000 4.066347 2.124987 3.431981 8.259213 1.104920 3.383262 2.162813 3.890160 2.682167 4.632309 2.850910 4.995712 5.857135 6.375692 7.071674 7.331482 4.908553 8.796680 6.208983 7.295535 1.800638 0.000000 4.823888 2.116611 3.425741 9.530140 3.379148 1.105553 3.871894 2.164705 2.669902 4.628069 3.900012 5.872632 4.969502 7.077378 6.357471 7.323158 6.098326 8.789561 7.086730 8.421324 3.713912 4.219400 0.000000 5.165505 2.160188 2.787317 10.027539 2.710625 1.119647 3.304137 2.173650 2.806730 3.989031 4.285088 4.986332 4.642564 6.231124 5.962583 6.684856 6.550031 8.153253 7.480153 8.879915 2.508132 3.722803 1.801262 0.000000 5.870523 2.754033 2.141141 10.047774 2.167579 3.324554 1.114661 2.787774 4.087041 2.959543 4.422818 3.525019 3.974612 4.772184 5.119006 5.486816 6.666335 6.930214 8.100861 9.135181 3.092196 2.451593 4.129672 4.022415 0.000000 6.477254 3.423321 2.126283 10.725880 2.162288 3.858968 1.100936 3.407228 4.627238 2.671587 5.175833 2.603637 4.053116 3.933044 5.009264 5.000868 7.371539 6.408666 8.690685 9.780651 2.466764 2.493867 4.902308 4.087984 1.790180 0.000000 6.983933 3.424956 2.111595 11.748447 3.850590 2.153532 3.401254 1.103824 4.619191 2.660029 5.833646 4.024497 2.621954 4.978455 3.942659 4.983970 8.226164 6.394099 9.345180 10.659273 4.049086 4.902523 2.504380 2.423522 3.805709 4.216665 0.000000 6.267706 2.799484 2.150336 10.782631 3.376885 2.176128 2.820470 1.115561 4.124795 2.950759 4.953366 4.289807 3.100950 5.347665 4.465234 5.459325 7.309110 6.900826 8.588276 9.774266 4.053400 4.197501 2.441143 3.090676 2.690734 3.826732 1.798222 0.000000 2.592957 2.173270 4.654034 7.348733 2.659322 2.969904 4.147704 4.362375 1.116680 6.046052 2.173057 6.747709 7.018538 8.137880 8.365454 8.896638 3.984211 10.400799 4.800715 6.196986 2.546709 2.831365 3.324110 2.881676 4.640491 4.770862 5.060007 4.876213 0.000000 2.644759 2.115142 4.812797 7.379551 3.393331 2.544817 4.585909 3.999514 1.105054 6.208995 2.151015 7.210066 6.886186 8.557670 8.293086 9.074962 4.005346 10.585372 4.854229 6.235881 3.672700 3.743118 2.277403 2.875822 4.814105 5.488202 4.615714 4.234202 1.785827 0.000000 2.132384 2.760576 5.438115 6.095692 3.668241 3.939784 4.668623 4.904448 2.180426 6.774628 1.109960 7.637274 7.545295 8.983880 8.914065 9.594316 2.711268 11.090769 4.099561 5.130858 4.440702 3.395161 3.878929 4.675440 4.393246 5.492839 5.833534 4.695921 3.095860 2.472265 0.000000 2.122752 2.762644 5.234995 6.089300 2.927233 4.214431 4.145459 5.162432 2.201494 6.556872 1.111836 7.125092 7.604148 8.506764 8.915664 9.352513 2.702540 10.840172 4.096328 5.125519 3.529780 2.232956 4.577558 4.689219 4.083278 4.678090 6.165023 5.224078 2.574107 3.093146 1.801221 0.000000 8.359963 5.075275 2.723097 12.703618 3.942095 5.028639 2.769424 4.187166 6.339139 2.193897 7.094238 1.094926 3.437752 2.157192 3.898614 3.447694 9.335190 4.719056 10.605477 11.738921 3.875688 4.447818 6.067277 5.017646 3.411731 2.017133 4.573509 4.734245 6.373380 7.082924 7.414412 6.659303 0.000000 8.680376 5.006539 2.749922 13.302104 5.113428 4.043032 4.061549 2.557090 6.381192 2.194711 7.383394 3.439581 1.093744 3.898974 2.158915 3.444480 9.793062 4.722842 11.045127 12.274223 5.444604 6.043433 4.408524 4.420188 4.185224 4.617318 2.089361 2.573117 6.895516 6.494095 7.237092 7.545904 4.364676 0.000000 10.778917 7.353200 4.639166 15.111250 6.350200 7.072154 5.041878 5.931497 8.692352 3.453087 9.475256 2.161213 3.903826 1.097784 3.416501 2.179497 11.744725 2.767540 13.043648 14.164119 6.291340 6.870212 8.009507 7.049615 5.446898 4.386801 6.000066 6.342565 8.767768 9.347447 9.698070 9.059066 2.460176 4.996730 0.000000 11.030656 7.307630 4.653746 15.625434 7.132978 6.406434 5.854920 4.923506 8.721208 3.453049 9.698962 3.901745 2.165684 3.416927 1.097419 2.173417 12.117985 2.772894 13.405567 14.616180 7.347478 7.995658 6.841348 6.622821 5.978390 6.038593 4.409540 4.965135 9.143972 8.908592 9.576685 9.734456 4.996001 2.460388 4.333180 0.000000 2.127294 5.123608 7.741761 3.636460 5.402400 6.476317 6.642891 7.567745 4.117038 9.068629 2.724849 9.603457 10.096156 10.978190 11.415661 11.853075 1.111341 13.332819 2.196713 2.780555 5.839149 4.635414 6.606003 6.877500 6.508968 7.093470 8.526469 7.556921 4.260280 4.622881 3.100698 2.512100 9.072910 9.981405 11.476961 12.213772 0.000000 2.127451 5.116175 7.875158 3.642260 5.831194 6.296380 6.974932 7.388918 4.099952 9.222054 2.713391 9.984236 10.046772 11.346894 11.409404 12.039804 1.111159 13.532476 2.196573 2.784693 6.426490 5.287069 6.138122 6.864889 6.700010 7.649244 8.285617 7.195604 4.590589 4.227880 2.509947 3.080350 9.635732 9.744922 11.982857 12.083483 1.802242 0.000000 12.796363 9.184108 6.334924 17.151402 8.464198 8.692184 7.006615 7.279146 10.630441 4.931989 11.408856 4.218611 4.532165 2.878401 3.314296 2.184366 13.744231 1.106690 15.113810 16.220189 8.592241 9.055296 9.426929 8.829993 7.126456 6.618382 7.120811 7.405586 10.898543 11.128517 11.416441 11.106470 4.954675 5.412649 2.808513 3.565362 13.561756 13.811425 0.000000 12.865290 9.208830 6.314028 17.421097 8.506698 8.533775 7.195203 7.218382 10.590002 4.926106 11.560380 4.234450 4.511091 2.908562 3.285132 2.183840 13.945514 1.107154 15.218163 16.420853 8.423798 9.226061 9.273985 8.457442 7.563484 6.821620 6.868616 7.573972 10.725470 11.028803 11.686047 11.333437 4.969481 5.392765 2.861467 3.523542 13.825790 14.111950 1.779671 0.000000 12.904715 9.182357 6.328249 17.440466 8.702932 8.430289 7.314200 6.975626 10.619847 4.928082 11.546215 4.649171 4.083189 3.477215 2.672618 2.178502 13.952978 1.104004 15.274958 16.456011 8.810514 9.456386 9.018405 8.536527 7.479477 7.156631 6.567971 7.102823 10.928569 10.952099 11.506690 11.413133 5.599715 4.736194 3.836319 2.419582 13.911459 13.983454 1.784163 1.783483 0.000000 2.601337 6.222154 8.998587 3.211179 6.675874 7.286986 8.135504 8.660762 4.837093 10.396713 3.996035 10.998646 11.391537 12.403627 12.755972 13.257493 2.171216 14.762874 1.105588 2.116417 6.772922 6.156060 7.259805 7.395136 8.257757 8.623176 9.440214 8.846973 4.592386 4.992045 4.601507 4.238265 10.469761 11.205520 12.927819 13.526750 2.532950 3.100201 15.132351 15.142175 15.322727 0.000000 2.606247 6.220918 9.116673 3.211103 7.027056 7.135430 8.408933 8.512054 4.828383 10.533460 3.991878 11.332397 11.352931 12.730892 12.754907 13.426743 2.171273 14.945240 1.105508 2.116342 7.283836 6.657320 6.848592 7.390117 8.409958 9.083298 9.231735 8.548796 4.902806 4.640224 4.233579 4.595563 10.958645 11.002904 13.376948 13.415320 3.100481 2.529357 15.357223 15.404990 15.391535 1.778569 0.000000 C16H23N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:18,19,14,15,12,13,20,5,6,7,8,9,17,11,16,10,4,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.2,15.3,16.3,17.1/rA:43ONNN1CCCCCC3CC3C3C3C3C3CCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s3s6;s2;s3;s1s9;s10;s10;s12;s13;s14s15;s1;s16;s17;s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6969462 0.0763443 0.0744554 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= 13861 NPrTT= 69867 LenC2= 10754 LenP2D= 33692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.45D-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= 221 221 222 222 222 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -861.467972634327 -861.531299013405 -0.063326379078 -861.650324137749 -0.119025124344 -861.184747682600 0.465576455149 -861.722020931193 -0.537273248593 -861.763103813828 -0.041082882635 -861.764117281931 -0.001013468102 -861.764263832796 -0.000146550865 -861.764291024893 -0.000027192097 -861.764452097065 -0.000161072172 -861.764451936189 0.000000160876 -861.764452392471 -0.000000456283 -861.764452552978 -0.000000160507 -861.764452624406 -0.000000071428 -861.764452625445 -0.000000001039 -861.764452625816 -0.000000000371 -861.764452625858 -0.000000000043 -861.764452625848 0.000000000011 -861.764452626 18 8.573135998658e+02 -4.808777266149e+03 1.687365376840e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255807. IVT= 203548 IEndB= 203548 NGot= 939524096 MDV= 477802778 LenX= 477802778 LenY= 477741821 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064972. 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 4.25D+02 1.37D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 2.17D+02 4.36D+00. 129 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 8.65D-01 8.43D-02. 129 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 6.09D-04 2.82D-03. 66 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 5.06D-08 4.66D-05. 5 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 5.42D-12 2.91D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.31D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 589 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.049 1.748 167.334 0.171 -8.314 129.578 440.433 -5.238 315.327 -4.571 -26.168 228.774 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3176.100S 2018-02-23T06:25:05.000+01:00 -18.78000 -14.01953 -14.01091 -14.00125 -9.97066 -9.95569 -9.95321 -9.95258 -9.93658 -9.93128 -9.92985 -9.92967 -9.92865 -9.92840 -9.89897 -9.89439 -9.89393 -9.89379 -9.89204 -9.88436 -0.95093 -0.87406 -0.84236 -0.83911 -0.76229 -0.74120 -0.70429 -0.70152 -0.67857 -0.66458 -0.63619 -0.60193 -0.59495 -0.58328 -0.55389 -0.53492 -0.52576 -0.49775 -0.48501 -0.47843 -0.45974 -0.44150 -0.43704 -0.42566 -0.42399 -0.41475 -0.40817 -0.40213 -0.39566 -0.39179 -0.38056 -0.37506 -0.37074 -0.36331 -0.36171 -0.35252 -0.34284 -0.33134 -0.32504 -0.31881 -0.31276 -0.30847 -0.30573 -0.30503 -0.30173 -0.29456 -0.29301 -0.28552 -0.28276 -0.23471 -0.22334 -0.21561 -0.17784 -0.15855 -0.02871 -0.02054 -0.01473 -0.01349 0.03148 0.06257 0.06958 0.07569 0.08596 0.09392 0.09503 0.09717 0.10407 0.11035 0.11348 0.12007 0.12156 0.12546 0.12886 0.13574 0.13676 0.14446 0.14545 0.15068 0.15281 0.16053 0.16416 0.16666 0.17383 0.17501 0.18038 0.18220 0.18893 0.19058 0.19581 0.19918 0.20267 0.20819 0.20979 0.21416 0.21819 0.22994 0.23407 0.23748 0.25015 0.25563 0.26265 0.27243 0.27271 0.27898 0.28711 0.29688 0.30176 0.31187 0.31736 0.31825 0.32328 0.33261 0.33722 0.34016 0.34654 0.34920 0.35573 0.35775 0.36514 0.37055 0.37687 0.37957 0.39303 0.40052 0.40664 0.40911 0.41175 0.42221 0.42592 0.43166 0.43821 0.44822 0.45130 0.45810 0.46169 0.46928 0.48377 0.48490 0.50134 0.50210 0.50958 0.51686 0.53519 0.57789 0.59496 0.61709 0.62231 0.62701 0.63190 0.64331 0.66156 0.66652 0.71801 0.74419 0.75468 0.76837 0.79337 0.80239 0.83506 0.84104 0.85072 0.86512 0.87475 0.88822 0.89755 0.90511 0.92106 0.92870 0.93395 0.94129 0.94926 0.97011 0.98359 0.99949 1.00332 1.01691 1.03581 1.04042 1.04667 1.05292 1.06370 1.07069 1.08581 1.09445 1.10060 1.11517 1.11961 1.12632 1.13914 1.15960 1.18701 1.20030 1.21105 1.24193 1.26370 1.27774 1.28682 1.30262 1.30557 1.36068 1.37639 1.47527 1.50982 1.55897 1.58374 1.74513 22.31676 22.42726 22.49399 22.51927 22.54568 22.55764 22.57560 22.58561 22.59958 22.61477 22.62844 22.64097 22.66843 22.67329 22.72257 22.79588 31.47626 31.52820 31.57368 41.51973 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.276538 -0.089616 -0.174133 -0.014416 -0.359095 -0.381073 -0.385199 -0.398141 -0.354053 0.463598 -0.265365 -0.381032 -0.369827 -0.368106 -0.440540 0.448485 -0.218213 -0.812452 -0.445609 -0.150272 0.193923 0.199637 0.211984 0.188309 0.214111 0.205919 0.216575 0.207236 0.200935 0.219366 0.209852 0.194020 0.214736 0.231949 0.222454 0.222713 0.206447 0.208096 0.225117 0.226610 0.221387 0.265051 0.265168 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N C C C C C C C C C C C C C C C C -0.276538 -0.089616 -0.174133 -0.014416 0.034465 0.019220 0.034830 0.025670 0.066248 0.463598 0.138508 -0.166296 -0.137878 -0.145652 -0.217826 0.448485 0.196330 -0.139337 0.084609 -0.150272 0.00000 -1.09750858e+00 3.45392064e-01 3.08941889e-01 3.09049302e+02 1.74795198e+00 1.67334419e+02 1.71064249e-01 -8.31404881e+00 1.29577806e+02 -2.1809 -0.0011 -0.0009 -0.0005 2.7480 5.0984 16.2114 21.0536 29.0179 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0388 20.9132 28.9121 47.3035 51.2452 52.6943 61.5948 96.4827 102.2672 111.1716 125.9345 149.7529 169.7886 201.6509 235.4631 263.0971 290.3393 305.0886 325.2288 348.1904 370.0173 373.5159 394.1843 410.0348 441.8470 454.6451 476.8467 509.3399 519.1079 541.1501 606.3873 638.0107 687.1090 713.2472 773.1648 791.6319 795.3520 807.4636 812.2906 816.6843 848.2054 908.3706 920.8014 926.8615 952.3076 953.4125 961.6151 984.2570 1001.1208 1008.7919 1043.2202 1045.6729 1050.2517 1058.4006 1064.3269 1068.6361 1079.0434 1092.4750 1104.3597 1131.4942 1143.0326 1149.7193 1172.6655 1183.9440 1201.2212 1202.2920 1224.9799 1229.0635 1240.6177 1263.3324 1265.5432 1281.7202 1288.3858 1300.2975 1314.7065 1320.0360 1343.7180 1346.7049 1354.5393 1363.2821 1371.4782 1380.4870 1387.7949 1397.6526 1411.2486 1421.9412 1449.8388 1455.2680 1458.1803 1461.9889 1469.1337 1470.5253 1474.7526 1476.8825 1483.9035 1494.1454 1515.9988 1572.3592 1632.3592 2203.0584 2857.3864 2864.6036 2897.9262 2904.6847 2915.9895 2934.5845 2943.4980 2969.8383 2992.8785 2997.6322 3012.7867 3035.8247 3042.5255 3045.2978 3049.1446 3054.3705 3073.2906 3077.3543 3087.4943 3112.0120 3116.3681 3147.3144 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