Gaussian 09 GINC-KIMIK2027 CBGUSER 000035816 EM64L-G09RevD.01 5-May-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 234.1912999999999 1 1 AuxInfo=1/0/N:19,17,18,14,13,15,16,11,10,6,4,9,8,12,7,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:37NNNCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s3s4;s2s5;s1s2;s3;s5;s7;s9;s10;s11s13;s12;s12;s15;s16;s17s18;s4;s4;s6;s6;s8;s2;s3;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8460.inp" -scrdir="/scratch/" chk=000035816.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 000035816 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 4 5 8 7 8 25 6 9 26 6 20 21 7 10 22 23 11 24 12 27 28 13 29 14 30 15 16 14 31 32 17 33 18 34 19 35 19 36 37 1.45 1.3798 1.337 1.3797 1.3369 1.0163 1.4568 1.4566 1.02 1.5239 1.0962 1.0973 1.397 1.3899 1.0968 1.0969 1.3898 1.0778 1.5056 1.0981 1.098 1.4023 1.0824 1.4023 1.0823 1.3878 1.3878 1.4113 1.0878 1.0877 1.3949 1.0864 1.395 1.0864 1.3948 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 5 7 7 8 6 6 9 1 1 1 6 6 20 1 1 7 3 3 3 4 4 22 2 2 5 1 1 2 3 3 3 12 12 27 5 5 13 7 7 14 9 9 15 10 10 14 11 11 13 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 5 8 8 8 25 25 9 26 26 6 20 21 20 21 21 7 10 10 4 22 23 22 23 23 5 11 11 2 24 24 12 27 28 27 28 28 13 29 29 14 30 30 15 16 16 14 31 31 13 32 32 17 33 33 18 34 34 19 35 35 19 36 36 18 37 37 125.843 124.3194 109.8376 109.8458 125.1924 124.9618 110.9489 109.2994 109.6109 111.0561 109.1892 107.9972 111.324 110.4023 106.7202 106.135 131.3463 122.5187 110.3922 110.3287 110.4373 109.054 109.2684 107.2926 106.1361 131.3483 122.5156 108.0456 126.4079 125.5464 111.8702 110.5684 110.2874 109.0341 108.8203 106.0748 115.6284 122.299 122.0725 115.6362 121.7969 122.5668 119.4895 119.4891 121.0214 121.8509 119.1436 119.0055 121.8502 119.1434 119.0064 119.4924 121.096 119.4115 119.4868 121.117 119.3961 119.9961 120.0063 119.9976 119.9972 120.0055 119.9973 120.0061 119.9988 119.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 5 5 5 8 8 8 4 4 8 8 4 4 5 5 8 8 25 25 7 7 25 25 9 9 9 26 26 26 6 6 6 26 26 26 1 1 1 20 20 20 21 21 21 1 1 10 10 1 1 7 7 2 2 5 5 3 3 27 27 28 28 5 5 29 29 7 7 30 30 9 9 16 16 9 9 15 15 10 10 31 31 12 12 33 33 12 12 34 34 15 15 35 35 16 16 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 4 4 5 5 5 5 8 8 8 8 7 7 7 7 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 20 21 6 20 21 7 10 7 10 2 24 2 24 5 11 5 11 1 24 1 24 4 22 23 4 22 23 12 27 28 12 27 28 3 22 23 3 22 23 3 22 23 2 11 2 11 13 29 13 29 14 30 14 30 15 16 15 16 15 16 14 31 14 31 13 32 13 32 17 33 17 33 18 34 18 34 11 32 11 32 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 37 -90.0019 33.13 148.8107 89.9924 -146.8757 -31.195 -179.9935 -0.0003 0.0115 -179.9952 179.9859 -0.1012 -0.0191 179.8939 -0.012 179.9854 -179.9816 0.0157 0.0193 -179.8947 179.989 0.0751 -178.7594 60.6337 -57.8133 -57.772 -178.3789 63.1741 -179.5532 58.7132 -58.2887 59.6433 -62.0904 -179.0922 179.2233 -59.4101 57.5829 57.3275 178.6941 -64.3129 -61.0126 60.3539 177.3469 0.0003 -179.9973 -179.9937 0.0086 -179.9907 0.1658 0.0017 -179.8419 179.9959 -0.0042 -0.0072 179.9927 -90.009 90.0039 32.6029 -147.3843 147.8823 -32.1048 -0.0129 -179.958 179.8311 -0.114 -0.0041 179.9976 179.996 -0.0023 179.9959 0.1236 -0.0172 -179.8895 -179.9972 -0.1179 0.0158 179.8952 0.0146 -179.9871 179.9598 -0.0419 0.0107 -179.9601 179.8852 -0.0856 -0.0079 179.9618 -179.8894 0.0803 -0.0031 -179.994 179.9677 -0.0232 0.0017 179.9926 -179.9681 0.0228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9425 LenP2D= 30175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.35D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00223 0.00308 0.00470 0.00962 0.01640 0.01702 0.01985 0.02010 0.02015 0.02023 0.02075 0.02094 0.02141 0.02147 0.02151 0.02154 0.02156 0.02161 0.02161 0.02176 0.02184 0.02209 0.02222 0.02239 0.02295 0.02509 0.03746 0.04243 0.04710 0.05344 0.05523 0.05837 0.06657 0.08790 0.09654 0.09734 0.12332 0.12527 0.12766 0.13706 0.15844 0.15895 0.15996 0.15997 0.16000 0.16000 0.16001 0.16010 0.16013 0.16031 0.16099 0.21626 0.21841 0.22000 0.22035 0.22236 0.22359 0.22771 0.22806 0.23472 0.23891 0.24643 0.24879 0.26186 0.26347 0.30086 0.31902 0.33762 0.33929 0.34010 0.34111 0.34203 0.34500 0.35069 0.35089 0.35234 0.35255 0.35268 0.35286 0.35373 0.35671 0.35720 0.36114 0.36419 0.37982 0.38470 0.39297 0.42110 0.42374 0.42865 0.43625 0.44144 0.44676 0.44953 0.45049 0.46154 0.46533 0.46599 0.46939 0.47438 0.48888 0.49171 0.56648 0.57090 RFO step: Lambda=-4.24268329D-09. 1 2 3 0.00165198 0.00000131 0.00000000 0.00000069 0.00000001 0.00000001 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 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 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 2.81127 2.68366 2.56632 2.66848 2.57689 1.92974 2.76317 2.81358 1.94106 2.94261 2.08613 2.08229 2.69704 2.66501 2.09054 2.10824 2.66346 2.05321 2.87910 2.10581 2.09624 2.66152 2.06599 2.66188 2.06649 2.67665 2.68141 2.69760 2.06726 2.06721 2.67245 2.07339 2.66808 2.07095 2.67044 2.06979 2.67462 2.07042 2.06977 2.19442 2.19372 1.89345 1.90866 2.19898 2.17551 2.04524 1.99268 1.95236 1.97024 1.88064 1.90137 1.92814 1.90291 1.87817 1.86426 2.29721 2.12161 1.88629 1.89470 2.00245 1.90134 1.91453 1.86256 1.84687 2.30691 2.12940 1.91152 2.18384 2.18779 1.93856 1.96232 1.87027 1.90426 1.92270 1.86400 2.03336 2.13568 2.11415 2.03005 2.13532 2.11781 2.09923 2.10560 2.07824 2.12612 2.08042 2.07665 2.12582 2.08015 2.07721 2.10434 2.09043 2.08841 2.10186 2.08140 2.09992 2.09520 2.09251 2.09547 2.09763 2.09310 2.09244 2.08908 2.09692 2.09719 -1.35682 0.77707 2.80987 1.71701 -2.43228 -0.39949 3.08963 -0.06787 0.00605 3.13175 -3.08841 0.06223 -0.00481 -3.13735 0.00215 -3.13515 3.13473 -0.00257 0.00164 3.13415 -3.13109 0.00143 2.56783 0.50806 -1.57334 -1.38396 2.83945 0.75805 -3.11051 1.03316 -1.00969 0.82360 -1.31591 2.92442 3.13613 -1.09154 0.94135 1.02911 3.08462 -1.16567 -1.03143 1.02408 3.05698 -0.00493 3.13292 -3.13257 0.00528 -3.12706 0.01257 -0.00333 3.13630 3.13375 -0.00562 -0.00298 3.14083 -2.28987 0.86847 -0.11713 3.04121 1.92383 -1.20102 -0.00051 3.14074 -3.14017 0.00108 -0.00088 -3.14063 3.13852 -0.00123 -3.11818 0.02016 0.00692 -3.13792 3.12240 -0.02353 -0.00265 3.13461 0.00268 -3.14075 -3.13856 0.00119 -0.00620 3.13830 3.13864 -0.00005 -0.00236 -3.13884 -3.13957 0.00713 0.00112 -3.14036 3.13980 -0.00167 0.00313 -3.13858 3.13961 -0.00210 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00000 0.00000 -0.00006 0.00006 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00004 0.00000 -0.00003 0.00000 0.00002 -0.00007 0.00010 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00006 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00037 -0.00048 -0.00049 -0.00040 -0.00051 -0.00052 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00005 -0.00002 -0.00004 -0.00001 0.00005 0.00005 0.00004 0.00004 -0.00016 -0.00019 -0.00024 -0.00020 -0.00023 -0.00028 0.00008 0.00005 0.00008 0.00013 0.00011 0.00014 -0.00099 -0.00097 -0.00096 -0.00092 -0.00090 -0.00089 -0.00091 -0.00090 -0.00089 0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00003 -0.00170 -0.00156 -0.00165 -0.00151 -0.00169 -0.00155 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00016 0.00018 0.00002 0.00004 -0.00015 -0.00015 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00005 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 2.81126 2.68366 2.56633 2.66848 2.57689 1.92974 2.76320 2.81353 1.94107 2.94264 2.08612 2.08228 2.69704 2.66500 2.09053 2.10824 2.66346 2.05321 2.87912 2.10582 2.09626 2.66152 2.06599 2.66187 2.06649 2.67664 2.68143 2.69761 2.06726 2.06721 2.67246 2.07339 2.66806 2.07095 2.67042 2.06980 2.67463 2.07042 2.06977 2.19436 2.19378 1.89344 1.90866 2.19900 2.17549 2.04525 1.99264 1.95236 1.97021 1.88064 1.90139 1.92807 1.90300 1.87816 1.86427 2.29720 2.12161 1.88627 1.89471 2.00247 1.90137 1.91447 1.86259 1.84686 2.30692 2.12940 1.91152 2.18383 2.18780 1.93858 1.96235 1.87025 1.90425 1.92270 1.86397 2.03336 2.13569 2.11413 2.03006 2.13531 2.11782 2.09925 2.10559 2.07822 2.12611 2.08042 2.07666 2.12582 2.08015 2.07721 2.10436 2.09043 2.08839 2.10186 2.08139 2.09993 2.09521 2.09248 2.09550 2.09765 2.09310 2.09243 2.08906 2.09695 2.09718 -1.35719 0.77660 2.80938 1.71661 -2.43279 -0.40000 3.08961 -0.06788 0.00606 3.13176 -3.08842 0.06223 -0.00484 -3.13738 0.00211 -3.13517 3.13469 -0.00259 0.00168 3.13420 -3.13105 0.00146 2.56767 0.50787 -1.57358 -1.38416 2.83923 0.75777 -3.11043 1.03321 -1.00961 0.82374 -1.31581 2.92456 3.13514 -1.09251 0.94039 1.02819 3.08372 -1.16656 -1.03234 1.02319 3.05609 -0.00490 3.13292 -3.13255 0.00527 -3.12707 0.01256 -0.00332 3.13630 3.13372 -0.00562 -0.00298 3.14087 -2.29157 0.86691 -0.11878 3.03970 1.92214 -1.20257 -0.00051 3.14074 -3.14016 0.00109 -0.00087 -3.14062 3.13849 -0.00126 -3.11802 0.02034 0.00694 -3.13788 3.12225 -0.02368 -0.00266 3.13460 0.00268 -3.14076 -3.13858 0.00117 -0.00622 3.13831 3.13860 -0.00006 -0.00236 -3.13886 -3.13957 0.00711 0.00113 -3.14033 3.13978 -0.00169 0.00313 -3.13859 3.13963 -0.00208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.007074 0.001652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.490998e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 4 5 8 7 8 25 6 9 26 6 20 21 7 10 22 23 11 24 12 27 28 13 29 14 30 15 16 14 31 32 17 33 18 34 19 35 19 36 37 1.4877 1.4201 1.358 1.4121 1.3636 1.0212 1.4622 1.4889 1.0272 1.5572 1.1039 1.1019 1.4272 1.4103 1.1063 1.1156 1.4094 1.0865 1.5236 1.1143 1.1093 1.4084 1.0933 1.4086 1.0935 1.4164 1.4189 1.4275 1.0939 1.0939 1.4142 1.0972 1.4119 1.0959 1.4131 1.0953 1.4153 1.0956 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 7 7 8 6 6 9 1 1 1 6 6 20 1 1 7 3 3 3 4 4 22 2 2 5 1 1 2 3 3 3 12 12 27 5 5 13 7 7 14 9 9 15 10 10 14 11 11 13 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 5 8 8 8 25 25 9 26 26 6 20 21 20 21 21 7 10 10 4 22 23 22 23 23 5 11 11 2 24 24 12 27 28 27 28 28 13 29 29 14 30 30 15 16 16 14 31 31 13 32 32 17 33 33 18 34 34 19 35 35 19 36 36 18 37 37 125.731 125.6908 108.4867 109.3581 125.9924 124.6473 117.1838 114.172 111.8622 112.8862 107.7526 108.9404 110.4743 109.0285 107.6115 106.8143 131.6205 121.5591 108.0767 108.5583 114.732 108.939 109.6945 106.717 105.8177 132.176 122.0059 109.5221 125.1245 125.3512 111.071 112.4327 107.1588 109.1063 110.1626 106.7992 116.5028 122.3654 121.1317 116.3133 122.3448 121.3417 120.2769 120.6417 119.0745 121.8176 119.199 118.9834 121.8008 119.1838 119.0154 120.5697 119.773 119.657 120.4277 119.2554 120.3164 120.0463 119.8919 120.0616 120.1852 119.9261 119.8881 119.6953 120.1445 120.1602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 5 5 5 8 8 8 4 4 8 8 4 4 5 5 8 8 25 25 7 7 25 25 9 9 9 26 26 26 6 6 6 26 26 26 1 1 1 20 20 20 21 21 21 1 1 10 10 1 1 7 7 2 2 5 5 3 3 27 27 28 28 5 5 29 29 7 7 30 30 9 9 16 16 9 9 15 15 10 10 31 31 12 12 33 33 12 12 34 34 15 15 35 35 16 16 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 4 4 5 5 5 5 8 8 8 8 7 7 7 7 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 20 21 6 20 21 7 10 7 10 2 24 2 24 5 11 5 11 1 24 1 24 4 22 23 4 22 23 12 27 28 12 27 28 3 22 23 3 22 23 3 22 23 2 11 2 11 13 29 13 29 14 30 14 30 15 16 15 16 15 16 14 31 14 31 13 32 13 32 17 33 17 33 18 34 18 34 11 32 11 32 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 -77.7399 44.5231 160.9937 98.3775 -139.3596 -22.8889 177.0225 -3.8885 0.3468 179.4358 -176.9531 3.5654 -0.2757 -179.7572 0.1234 -179.6311 179.6069 -0.1475 0.0937 179.5737 -179.3984 0.0817 147.1261 29.1098 -90.146 -79.2951 162.6887 43.4329 -178.219 59.1957 -57.8509 47.189 -75.3963 167.5571 179.6871 -62.5408 53.9354 58.9638 176.736 -66.7878 -59.0965 58.6757 175.1518 -0.2823 179.503 -179.4831 0.3023 -179.1675 0.7202 -0.191 179.6968 179.5506 -0.3222 -0.1707 179.9564 -131.2001 49.7595 -6.7111 174.2485 110.2272 -68.8132 -0.0291 179.9511 -179.9184 0.0618 -0.0505 -179.9448 179.8237 -0.0706 -178.6587 1.1552 0.3967 -179.7895 178.9001 -1.348 -0.1517 179.6002 0.1538 -179.9517 -179.8265 0.068 -0.3551 179.8113 179.8309 -0.0027 -0.1351 -179.8421 -179.8844 0.4086 0.064 -179.9292 179.8973 -0.0959 0.1795 -179.8273 179.8867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.1912999999999 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2.378034 3.501877 5.199402 7.317270 2.973131 1.785163 0.000000 2.942026 4.461859 4.251269 3.060272 2.198816 3.403466 3.478349 4.206225 5.552335 1.093274 4.005557 6.563430 2.184274 3.471297 7.437563 6.984853 8.552290 8.156393 8.876415 2.590602 4.110881 4.257663 2.782818 5.114642 5.454300 3.995068 5.616921 6.076184 0.000000 4.482272 2.945154 7.997040 5.926223 3.481689 6.590556 2.198081 4.219110 9.052513 4.005851 1.093538 10.427640 3.472952 2.186870 11.453247 10.858984 12.745480 12.210160 13.095002 6.212215 6.557388 6.634651 6.203663 5.125321 2.954603 8.291920 9.075711 9.008244 5.099037 0.000000 4.715576 5.259416 6.665854 5.356924 3.395178 5.678884 3.879645 5.632497 7.853821 2.164170 3.453901 8.929133 1.093945 2.178964 9.673790 9.452797 10.810590 10.608163 11.242756 4.996599 6.385090 6.336085 4.869836 6.696739 6.041263 6.413557 7.725720 8.349368 2.507398 4.357996 0.000000 5.275110 4.710570 8.174672 6.424627 3.884307 6.913319 3.392633 5.638365 9.307307 3.454075 2.164151 10.572146 2.179293 1.093920 11.427771 11.095114 12.666693 12.362722 13.101046 6.366837 7.315983 7.264956 6.221796 6.702031 5.123602 8.179232 9.191006 9.554842 4.355939 2.510896 2.488188 0.000000 7.552227 9.431870 3.942945 6.352700 8.221180 5.016150 9.389188 8.381627 2.753573 8.156618 10.412704 2.180251 9.296668 10.341717 1.097190 3.440009 2.176998 3.919552 3.440696 6.549452 6.520183 5.121064 5.186491 8.383191 10.248860 3.940687 2.346412 3.421674 7.436881 11.341026 9.516889 11.239713 0.000000 5.768758 7.745426 2.770955 4.330753 6.892579 4.020437 8.043411 6.422153 2.754082 7.223638 9.338318 2.175838 8.620169 9.564273 3.434866 1.095900 3.921185 2.180936 3.445478 4.412056 3.838228 4.318628 4.924875 6.127562 8.518544 2.984812 3.821578 2.919713 6.600022 10.238936 9.103369 10.620309 4.342773 0.000000 9.534548 11.541885 5.754116 8.179413 10.278481 7.071776 11.527316 10.391924 4.726909 10.155736 12.594545 3.448162 11.335870 12.477479 2.177960 3.920580 1.095288 3.439834 2.178824 8.196994 8.179506 7.289288 7.366938 10.304713 12.376504 5.553702 4.699559 5.318917 9.318505 13.562199 11.479107 13.384431 2.502953 5.016461 0.000000 8.199871 10.216157 5.028489 6.735406 9.255615 6.409442 10.466172 8.893094 4.731971 9.427694 11.727774 3.448036 10.793022 11.846626 3.917990 2.176519 3.438615 1.095619 2.179224 6.619054 6.259389 6.755811 7.190602 8.576411 10.992795 4.925092 5.589401 5.016180 8.669610 12.661201 11.143300 12.874222 5.015171 2.511665 4.345573 0.000000 9.805157 11.878118 6.169100 8.337573 10.715889 7.620554 11.989103 10.609356 5.460789 10.698119 13.166797 3.937417 11.986829 13.136152 3.442411 3.443289 2.179703 2.181864 1.095276 8.230815 8.083352 7.934404 8.172157 10.390894 12.698961 5.939320 5.918732 5.924436 9.842717 14.141390 12.194940 14.108062 4.345485 4.351129 2.511827 2.511592 0.000000 1.1723572 0.1151350 0.1099408 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= 215 215 215 215 215 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9338 LenP2D= 29822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.64D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 215 215 215 215 215 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -783.184313313462 -783.221563479569 -0.037250166107 -783.292589110841 -0.071025631273 -781.700519239505 1.592069871337 -783.417522641121 -1.717003401616 -783.448330869070 -0.030808227949 -783.465694051045 -0.017363181975 -783.466285319121 -0.000591268076 -783.466465787966 -0.000180468845 -783.466480896566 -0.000015108599 -783.466485993988 -0.000005097422 -783.466645287774 -0.000159293786 -783.466645192381 0.000000095393 -783.466645595184 -0.000000402803 -783.466645683725 -0.000000088541 -783.466645700830 -0.000000017105 -783.466645701754 -0.000000000924 -783.466645701792 -0.000000000038 -783.466645701810 -0.000000000018 -783.466645702 19 7.808035107353e+02 -4.351746452546e+03 1.513094286630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.17727173e+00 -1.22893186e+00 7.31348875e-03 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 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 -0.019213708 -0.003912686 -0.011259002 0.021339687 -0.022397803 0.009363286 0.009253968 -0.012496212 -0.009109490 -0.011558197 -0.005020874 -0.008265652 -0.003531823 0.011808769 -0.000653945 -0.000452263 0.001447382 -0.002039397 0.017623340 0.004342828 0.005176786 -0.007496896 -0.015024601 -0.000729773 -0.013593120 0.000111960 0.010479960 0.002495077 0.009754719 -0.000169982 0.006086067 0.006636970 0.001408135 0.024796336 -0.004022785 0.009029226 -0.006992190 0.007412465 -0.002999641 0.010334059 -0.001475723 0.003408293 -0.002737438 0.012783774 -0.003129236 -0.007745919 -0.012600311 -0.001503280 -0.004555508 0.012533176 -0.003808404 -0.006880282 -0.011001694 -0.001460410 -0.012133145 0.002228710 -0.004095131 0.000774253 0.004345321 -0.002936881 -0.004451529 -0.002366209 -0.001992717 -0.002240245 -0.005339235 0.003924672 0.009282393 0.009314337 0.010553284 -0.003671487 -0.004493504 -0.001289708 0.002221122 -0.003488727 0.000959971 -0.005013106 0.005355080 -0.009774928 0.003038823 0.009903542 0.008610909 0.003253378 -0.006181831 0.000543480 -0.005389985 0.004601839 -0.002091737 0.007478876 -0.001490862 0.002495049 0.000062204 0.004187797 -0.000359544 0.003353660 0.002462863 0.000858252 0.005090892 0.005263095 0.002456361 0.003971314 -0.005133158 0.001797458 -0.002627260 0.005891504 -0.001202944 -0.004116238 -0.004832544 -0.000498384 -0.006055109 0.000892629 -0.001694939 0.024796336 0.007635637 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -783.484547554405 -783.484564152772 -0.000016598367 -783.484564034287 0.000000118485 -783.484564220579 -0.000000186292 -783.484564235519 -0.000000014940 -783.484564238309 -0.000000002790 -783.484564238341 -0.000000000033 -783.484564238359 -0.000000000018 -783.484564238 8 7.794955471952e+02 -4.310114922637e+03 1.493316477746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.246182 -14.242334 -14.094357 -10.165274 -10.116980 -10.112734 -10.089402 -10.065157 -10.065015 -10.057397 -10.054703 -10.054321 -10.019859 -9.989049 -9.976362 -9.974808 -9.974113 -9.973653 -9.972716 -1.141150 -1.026514 -0.939194 -0.935195 -0.856313 -0.847713 -0.841207 -0.834561 -0.776406 -0.746870 -0.742968 -0.739679 -0.728008 -0.696031 -0.677192 -0.663861 -0.628939 -0.615742 -0.614817 -0.604357 -0.602054 -0.585783 -0.562070 -0.553858 -0.547644 -0.543487 -0.531917 -0.517797 -0.505691 -0.500095 -0.477759 -0.473619 -0.469199 -0.467090 -0.463638 -0.453617 -0.443334 -0.438599 -0.434796 -0.429383 -0.388722 -0.376406 -0.371927 -0.368329 -0.368173 -0.295956 -0.294655 -0.279929 -0.231530 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-0.00458 -0.08772 0.00725 0.01989 0.01657 0.00188 0.09222 -0.06819 -0.00308 -0.01933 0.00485 -0.06507 0.05473 -0.01641 -0.00140 -0.03456 0.00075 -0.00034 0.00910 1 N 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 C 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 H 1S 2S 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 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 1 N 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 C 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 H 1S|2S|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 1.15924 0.83095 0.83532 0.71358 1.01322 0.98755 1.07375 0.10335 0.07215 0.34344 1.15913 0.83112 0.83275 0.73318 1.00096 1.01662 1.10706 0.12451 0.18319 0.39079 1.15928 0.83113 0.82722 0.74036 0.89302 1.15943 1.00988 0.08641 0.35907 0.24266 1.17438 0.81410 0.74235 0.65780 0.71352 0.97357 0.93641 0.05129 0.20014 0.13255 1.17430 0.81398 0.76295 0.33682 0.82981 0.90765 0.87007 -0.09539 -0.05380 0.16427 1.17432 0.81429 0.73213 0.63343 0.81920 0.92807 0.88773 0.04181 0.23087 0.10586 1.17431 0.81400 0.76274 0.32890 0.96022 0.79393 0.84847 -0.06764 -0.03300 0.17035 1.17434 0.81429 0.77958 0.40559 0.83820 0.92635 0.81145 0.06041 0.10454 0.14809 1.17432 0.81419 0.73115 0.68736 0.83298 0.95331 0.85067 0.07812 0.25474 0.12601 1.17435 0.81410 0.75322 0.53638 0.94817 0.88151 0.79731 0.13837 0.04832 0.20763 1.17435 0.81414 0.75207 0.54337 0.91644 0.90636 0.80304 0.10534 0.07447 0.20947 1.17439 0.81402 0.75420 0.39747 0.87837 0.85141 0.85577 -0.10213 -0.02749 -0.02455 1.17443 0.81412 0.75980 0.55043 0.89022 0.93812 0.76721 -0.03541 0.14336 0.19852 1.17444 0.81414 0.76144 0.54220 0.93688 0.89834 0.75839 0.09353 0.02516 0.17865 1.17440 0.81406 0.75255 0.55638 0.90221 0.84476 0.86139 0.10002 0.20462 0.22928 1.17439 0.81405 0.75196 0.54875 0.91366 0.84451 0.85343 0.12270 0.20845 0.13509 1.17442 0.81414 0.75727 0.52213 0.90633 0.84722 0.84785 0.08477 0.16799 0.09119 1.17442 0.81415 0.75660 0.52197 0.89562 0.84395 0.86255 -0.00343 0.15923 0.19287 1.17443 0.81416 0.75749 0.53557 0.92166 0.83010 0.84706 0.14346 0.09762 0.11130 0.50971 0.23360 0.50791 0.23628 0.51342 0.25935 0.51285 0.26000 0.50073 0.18706 0.47760 0.14833 0.50061 0.21976 0.51458 0.27180 0.51332 0.25605 0.50962 0.22358 0.50834 0.22171 0.51019 0.22721 0.51010 0.22436 0.51576 0.24863 0.51477 0.23906 0.51472 0.24711 0.51516 0.25060 0.51446 0.24423 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 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 -0.132554 -0.379294 -0.308473 -0.396129 0.289335 -0.367713 0.247718 -0.062847 -0.502859 -0.299361 -0.299045 0.428543 -0.200816 -0.183161 -0.439683 -0.366999 -0.213320 -0.217920 -0.232856 0.256693 0.255816 0.227233 0.227150 0.312206 0.374073 0.279623 0.213625 0.230624 0.266803 0.269950 0.262598 0.265542 0.235605 0.246164 0.238166 0.234245 0.241316 1.00000 4.93608771e+00 -1.31308980e+00 3.35207030e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.5463 -3.3375 0.8520 13.0105 -25.8903 -82.9746 -106.8232 -15.1409 6.9060 -4.9315 46.0057 -11.0786 -34.9272 -15.1409 6.9060 -4.9315 263.6123 -31.8664 2.3529 92.9958 -2.1609 16.1731 -6.5202 -3.1342 7.0567 -51.9814 -8090.1973 -747.2431 -443.3575 -219.0059 451.1454 0.0799 -38.7942 49.6009 27.0663 -1628.5710 -1951.7627 -208.1495 -23.7815 18.8439 17.7747 0 -783.4845642 6.707E-9 4.651E-6 34.2041427,-8.2366487,-25.967494,-11.2568994,5.1344476,-3.6664566 C01 [X(C16H18N3)] 4.9551314 -1.2660587 0.329186 @ 0.000003453 -0.000014198 0.000003959 -0.000000826 -0.000002232 -0.000006570 -0.000005512 -0.000011702 -0.000011487 -0.000012045 0.000006879 -0.000005974 0.000005816 0.000002743 -0.000001099 0.000011771 0.000003713 0.000009446 -0.000005188 0.000004239 -0.000000988 0.000005970 0.000008334 -0.000003174 -0.000014193 0.000003248 0.000006041 -0.000001843 -0.000000935 0.000001944 0.000000050 0.000002465 0.000000132 0.000007977 0.000005427 0.000005533 -0.000001758 0.000002629 0.000000417 0.000000320 -0.000001176 0.000001601 -0.000000597 -0.000002315 -0.000001239 -0.000004234 0.000002055 -0.000005253 -0.000006526 -0.000007651 -0.000003579 0.000008368 -0.000003426 0.000003342 -0.000001698 0.000008944 0.000007481 -0.000003635 0.000000696 0.000001431 0.000005343 0.000000604 -0.000002445 -0.000003868 -0.000001523 -0.000004535 0.000003575 -0.000002895 0.000002555 -0.000000001 -0.000000019 -0.000003781 -0.000000871 -0.000001452 -0.000004232 0.000000813 0.000003556 0.000001862 0.000001873 -0.000005479 -0.000001838 0.000005888 -0.000002778 -0.000000067 0.000000254 0.000001321 0.000001698 -0.000000153 -0.000000602 -0.000002311 -0.000000258 0.000001498 0.000003756 -0.000000537 0.000000740 0.000001332 -0.000000646 -0.000004287 0.000002811 0.000001774 0.000001426 -0.000001212 0.000001146 -0.000000685 0.000004840 -0.000000991 0.000003159 -0.000000100 0.000000991 -0.000000320 -0.000000297 234.1912999999999 AuxInfo=1/0/N:19,17,18,14,13,15,16,11,10,6,4,9,8,12,7,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:37NNNCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s3s4;s2s5;s1s2;s3;s5;s7;s9;s10;s11s13;s12;s12;s15;s16;s17s18;s4;s4;s6;s6;s8;s2;s3;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000035816 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H18N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.1912999999999 1 1 AuxInfo=1/0/N:19,17,18,14,13,15,16,11,10,6,4,9,8,12,7,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:37NNNCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s3s4;s2s5;s1s2;s3;s5;s7;s9;s10;s11s13;s12;s12;s15;s16;s17s18;s4;s4;s6;s6;s8;s2;s3;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9309.inp" -scrdir="/scratch/" chk=000035816-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 000035816 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000109 0.000027 0.069790 0.028436 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.325736e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1253.8183303379 226 528 226 67 67 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 37 37 37 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 0 234.1912999999999 AuxInfo=1/0/N:19,17,18,14,13,15,16,11,10,6,4,9,8,12,7,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:37NNNCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s3s4;s2s5;s1s2;s3;s5;s7;s9;s10;s11s13;s12;s12;s15;s16;s17s18;s4;s4;s6;s6;s8;s2;s3;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.222934 0.000000 3.784957 5.856002 0.000000 1.487660 3.661183 2.444546 0.000000 1.420133 2.264872 4.644561 2.587939 0.000000 2.537654 4.503749 1.462208 1.557161 3.350534 0.000000 2.286116 1.412097 5.868551 3.730897 1.427213 4.490428 0.000000 1.358039 1.363631 4.715311 2.532733 2.254795 3.473034 2.264963 0.000000 4.978676 6.859007 1.488881 3.759286 5.866866 2.518725 6.983486 5.717967 0.000000 2.581870 3.613680 4.841413 3.230136 1.410262 3.735471 2.476414 3.640828 6.106922 0.000000 3.634325 2.579363 7.047001 5.015682 2.481080 5.671031 1.409441 3.651328 8.155551 2.912340 0.000000 6.213413 8.198218 2.483764 4.847952 7.122286 3.837276 8.315501 6.994311 1.523557 7.256087 9.496025 0.000000 3.779409 4.166822 6.187751 4.615395 2.396906 5.058131 2.786082 4.593258 7.393921 1.408417 2.478144 8.561706 0.000000 4.182347 3.771473 7.151074 5.340409 2.790773 5.874158 2.393912 4.597522 8.305751 2.478184 1.408604 9.575489 1.427510 0.000000 7.410693 9.378915 3.654415 6.092076 8.197103 4.930694 9.406023 8.235578 2.550200 8.190109 10.508505 1.416424 9.415865 10.483260 0.000000 6.451802 8.470999 2.994824 5.001912 7.482081 4.393782 8.681717 7.182062 2.557000 7.687218 9.929868 1.418939 9.052192 10.065110 2.443968 0.000000 8.606589 10.629604 4.825694 7.219996 9.418694 6.193634 10.665778 9.442904 3.853477 9.368803 11.781640 2.458398 10.603864 11.723832 1.414200 2.825298 0.000000 7.791944 9.834106 4.343194 6.322698 8.798923 5.771360 10.028656 8.536003 3.855186 8.927556 11.264274 2.456835 10.277351 11.346820 2.822374 1.411886 2.445766 0.000000 8.776182 10.836289 5.106113 7.321244 9.689187 6.549784 10.948624 9.578291 4.365539 9.702441 12.128645 2.842142 10.999182 12.121894 2.449114 2.450737 1.413134 1.415346 0.000000 2.105537 4.276414 2.695380 1.103934 2.783452 2.201362 4.083423 3.305773 4.165781 3.018472 5.227766 5.029062 4.403603 5.322114 6.225894 5.063382 7.246099 6.270212 7.267676 0.000000 2.119307 3.981157 2.673480 1.101898 3.441076 2.181236 4.377931 2.672402 3.822003 4.244819 5.739627 4.764849 5.605757 6.224382 6.119023 4.675867 7.158440 5.967739 7.096998 1.780150 0.000000 2.806168 4.373559 2.095599 2.183293 3.740773 1.106264 4.612265 3.339764 2.578636 4.381843 5.831512 4.043272 5.619028 6.231030 5.112250 4.682962 6.430227 6.091468 6.846722 3.102597 2.494886 0.000000 2.755959 4.575882 2.178916 2.200067 3.078798 1.115635 4.254403 3.819451 3.097644 3.146278 5.240928 4.413436 4.347745 5.244925 5.291041 5.154719 6.592967 6.480004 7.106892 2.587585 3.102252 1.782828 0.000000 2.173174 2.180475 4.810193 2.869668 3.304433 3.746583 3.312813 1.086513 5.659772 4.657988 4.666784 6.869966 5.669324 5.673053 8.162900 6.948954 9.324373 8.279274 9.378440 3.750870 2.587297 3.418904 4.337331 0.000000 3.200775 1.021174 6.742365 4.589449 3.256267 5.399606 2.175242 2.117929 7.662164 4.559994 2.966576 9.014731 4.950840 4.316695 10.203951 9.270805 11.460420 10.634673 11.657549 5.245571 4.779139 5.140300 5.507219 2.573246 0.000000 4.206169 6.376872 1.027163 2.855166 4.860273 2.103123 6.198201 5.308694 2.100191 4.777824 7.279774 2.634406 6.085189 7.198222 3.622423 3.072067 4.667274 4.249001 4.927084 2.701542 3.234027 2.974778 2.458915 5.529480 7.321717 0.000000 5.349318 7.122561 2.173656 4.304875 6.043170 2.836884 7.126399 6.117836 1.114347 6.161322 8.185762 2.162043 7.336120 8.248987 2.611383 3.460783 4.023440 4.617918 4.844909 4.723400 4.579146 2.815607 3.041861 6.175074 7.923795 2.597878 0.000000 4.950693 6.616366 2.102804 3.858675 5.994823 2.742083 6.954612 5.437617 1.109283 6.472018 8.195962 2.171821 7.767188 8.527441 3.213406 2.927111 4.438759 4.234408 4.851531 4.496586 3.706509 2.378034 3.501877 5.199403 7.317270 2.973131 1.785163 0.000000 2.942027 4.461860 4.251269 3.060272 2.198817 3.403467 3.478350 4.206225 5.552335 1.093275 4.005558 6.563430 2.184274 3.471298 7.437562 6.984853 8.552289 8.156393 8.876415 2.590602 4.110882 4.257664 2.782818 5.114642 5.454300 3.995068 5.616921 6.076184 0.000000 4.482273 2.945153 7.997040 5.926222 3.481689 6.590556 2.198080 4.219109 9.052513 4.005850 1.093537 10.427639 3.472952 2.186870 11.453246 10.858984 12.745480 12.210160 13.095001 6.212215 6.557388 6.634650 6.203663 5.125320 2.954603 8.291919 9.075711 9.008244 5.099037 0.000000 4.715576 5.259416 6.665854 5.356924 3.395178 5.678884 3.879644 5.632496 7.853821 2.164170 3.453901 8.929133 1.093945 2.178964 9.673790 9.452798 10.810590 10.608164 11.242757 4.996599 6.385090 6.336085 4.869836 6.696738 6.041263 6.413557 7.725721 8.349368 2.507398 4.357996 0.000000 5.275110 4.710570 8.174672 6.424627 3.884306 6.913319 3.392633 5.638364 9.307306 3.454075 2.164151 10.572145 2.179293 1.093919 11.427770 11.095114 12.666692 12.362722 13.101045 6.366836 7.315983 7.264956 6.221795 6.702030 5.123602 8.179231 9.191006 9.554841 4.355939 2.510896 2.488188 0.000000 7.552226 9.431870 3.942945 6.352699 8.221180 5.016150 9.389187 8.381627 2.753573 8.156618 10.412704 2.180251 9.296667 10.341717 1.097190 3.440009 2.176998 3.919553 3.440696 6.549452 6.520183 5.121064 5.186490 8.383190 10.248859 3.940687 2.346411 3.421674 7.436880 11.341025 9.516889 11.239712 0.000000 5.768758 7.745427 2.770955 4.330754 6.892579 4.020437 8.043411 6.422153 2.754083 7.223639 9.338318 2.175838 8.620170 9.564273 3.434866 1.095900 3.921185 2.180936 3.445478 4.412056 3.838228 4.318629 4.924876 6.127562 8.518544 2.984813 3.821578 2.919713 6.600022 10.238936 9.103369 10.620309 4.342773 0.000000 9.534548 11.541886 5.754116 8.179413 10.278481 7.071776 11.527316 10.391925 4.726910 10.155736 12.594546 3.448163 11.335870 12.477480 2.177961 3.920581 1.095289 3.439835 2.178824 8.196994 8.179507 7.289289 7.366938 10.304714 12.376504 5.553703 4.699559 5.318917 9.318505 13.562200 11.479108 13.384431 2.502954 5.016462 0.000000 8.199870 10.216157 5.028488 6.735406 9.255614 6.409441 10.466172 8.893094 4.731970 9.427694 11.727774 3.448036 10.793021 11.846626 3.917990 2.176518 3.438615 1.095618 2.179224 6.619054 6.259389 6.755811 7.190602 8.576411 10.992795 4.925092 5.589400 5.016179 8.669609 12.661200 11.143300 12.874222 5.015171 2.511664 4.345573 0.000000 9.805157 11.878118 6.169100 8.337573 10.715889 7.620553 11.989102 10.609356 5.460789 10.698119 13.166797 3.937417 11.986829 13.136153 3.442411 3.443289 2.179703 2.181864 1.095276 8.230816 8.083352 7.934404 8.172157 10.390894 12.698961 5.939321 5.918731 5.924435 9.842717 14.141390 12.194940 14.108061 4.345485 4.351129 2.511827 2.511592 0.000000 C16H18N3(1+) 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 0 234.1912999999999 AuxInfo=1/0/N:19,17,18,14,13,15,16,11,10,6,4,9,8,12,7,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3/rA:37NNNCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s3s4;s2s5;s1s2;s3;s5;s7;s9;s10;s11s13;s12;s12;s15;s16;s17s18;s4;s4;s6;s6;s8;s2;s3;s9;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1723572 0.1151350 0.1099408 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= 11325 NPrTT= 57744 LenC2= 9338 LenP2D= 29822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.64D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 215 215 215 215 215 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -783.219037379938 -783.251237399997 -0.032200020059 -783.324211839096 -0.072974439098 -781.771838038630 1.552373800466 -783.440020931201 -1.668182892571 -783.467239115321 -0.027218184121 -783.483965086478 -0.016725971157 -783.484486647445 -0.000521560967 -783.484631364978 -0.000144717534 -783.484647073858 -0.000015708880 -783.484652028646 -0.000004954788 -783.484576726029 0.000075302617 -783.484576636336 0.000000089693 -783.484576973013 -0.000000336677 -783.484577041854 -0.000000068841 -783.484577060717 -0.000000018863 -783.484577062087 -0.000000001370 -783.484577062102 -0.000000000015 -783.484577062142 -0.000000000040 -783.484577062 19 7.794955161281e+02 -4.310114836090e+03 1.493316412562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859151. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 5.77D+02 1.18D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.25D+02 1.80D+00. 111 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 5.27D-01 9.78D-02. 111 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.18D-04 1.18D-03. 69 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.90D-08 2.09D-05. 6 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.97D-12 1.14D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 7.32D-16 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.26D-15 Solved reduced A of dimension 521 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.849 0.684 173.979 19.334 4.623 123.414 450.493 -8.728 364.506 52.759 8.724 227.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2491.900S Fri May 5 11:13:18 2017 -14.24619 -14.24234 -14.09435 -10.16528 -10.11698 -10.11273 -10.08940 -10.06516 -10.06502 -10.05739 -10.05470 -10.05432 -10.01986 -9.98905 -9.97636 -9.97481 -9.97411 -9.97365 -9.97272 -1.14115 -1.02652 -0.93919 -0.93520 -0.85631 -0.84771 -0.84121 -0.83456 -0.77641 -0.74687 -0.74297 -0.73968 -0.72801 -0.69603 -0.67719 -0.66386 -0.62894 -0.61574 -0.61482 -0.60436 -0.60206 -0.58579 -0.56207 -0.55386 -0.54764 -0.54349 -0.53192 -0.51780 -0.50569 -0.50009 -0.47776 -0.47362 -0.46920 -0.46709 -0.46364 -0.45362 -0.44333 -0.43860 -0.43479 -0.42938 -0.38872 -0.37640 -0.37193 -0.36833 -0.36817 -0.29596 -0.29465 -0.27993 -0.23153 -0.17627 -0.17472 -0.11281 -0.10784 -0.10666 -0.07042 -0.06559 -0.05639 -0.04755 -0.04438 -0.02498 -0.02046 -0.01165 -0.00251 0.00903 0.01225 0.01634 0.01812 0.02762 0.03224 0.03355 0.04794 0.05240 0.05832 0.06596 0.06838 0.07296 0.07650 0.07943 0.08283 0.09263 0.09946 0.10312 0.11010 0.12422 0.13121 0.13664 0.14511 0.15018 0.15060 0.15498 0.16248 0.17413 0.18271 0.18393 0.19733 0.20105 0.20786 0.21229 0.21857 0.22125 0.22413 0.22603 0.23217 0.23516 0.24536 0.24916 0.26028 0.26696 0.27156 0.27583 0.27829 0.28207 0.28647 0.28977 0.29145 0.29712 0.30691 0.32184 0.32925 0.33284 0.33783 0.34085 0.35553 0.35733 0.36303 0.37649 0.38755 0.40794 0.41166 0.41956 0.42664 0.43886 0.44829 0.46987 0.47874 0.48379 0.49763 0.52864 0.53247 0.54201 0.55802 0.56398 0.58359 0.59114 0.63156 0.64164 0.65108 0.65495 0.67531 0.68387 0.71295 0.74102 0.75136 0.75790 0.77658 0.78642 0.80509 0.82755 0.83603 0.84055 0.85400 0.86888 0.89453 0.91565 0.92690 0.93073 0.95279 0.95586 0.96670 0.97433 0.99483 1.01423 1.03014 1.04971 1.05725 1.08057 1.08529 1.10611 1.12854 1.14447 1.18431 1.22967 1.25202 1.30209 1.32214 1.34573 1.41128 1.42610 22.13387 22.24442 22.27942 22.37009 22.39679 22.42419 22.45448 22.47426 22.48716 22.49357 22.51744 22.53947 22.58425 22.60757 22.61622 22.70630 31.28854 31.33717 31.38883 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 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 -0.132579 -0.379258 -0.308477 -0.396109 0.289390 -0.367559 0.247699 -0.062944 -0.502910 -0.299389 -0.299048 0.428638 -0.200784 -0.183160 -0.439745 -0.367087 -0.213319 -0.217943 -0.232826 0.256665 0.255818 0.227217 0.227095 0.312229 0.374073 0.279611 0.213619 0.230645 0.266806 0.269957 0.262588 0.265545 0.235632 0.246181 0.238161 0.234267 0.241304 1.00000 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 N N N C C C C C C C C C C C C C C C C -0.132579 -0.005185 -0.028867 0.116373 0.289390 0.086753 0.247699 0.249286 -0.058646 -0.032583 -0.029091 0.428638 0.061804 0.082384 -0.204113 -0.120906 0.024841 0.016324 0.008478 1.00000 4.97900789e+00 -1.18704914e+00 2.56324721e-01 2.81848544e+02 6.84227474e-01 1.73978826e+02 1.93342095e+01 4.62308529e+00 1.23413629e+02 -7.2233 -3.9907 -0.0006 -0.0004 0.0003 6.5118 14.0239 21.3274 33.5273 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9535 20.5393 33.4964 39.1763 64.4938 78.8458 120.6842 167.2928 217.7172 221.3583 250.8442 273.2562 290.3871 381.2977 404.5529 408.3819 417.8260 466.9251 481.4012 536.6034 567.7982 586.0271 596.7686 616.3079 627.6591 646.3496 683.5201 705.0561 731.6776 752.1888 755.5194 760.2635 765.4269 787.9130 816.8346 832.5794 857.8765 863.4372 877.0458 919.7415 957.0850 957.7415 981.6017 986.6923 991.2308 1003.5694 1004.3096 1011.2547 1026.2027 1030.9089 1059.7081 1085.0521 1100.3878 1123.9027 1147.4688 1157.0685 1168.5972 1175.9396 1183.3221 1185.8505 1215.5529 1224.7523 1234.7923 1266.6937 1279.7367 1291.3906 1305.7753 1320.1818 1342.4679 1353.7029 1374.5376 1391.8288 1406.9316 1422.0347 1442.9573 1454.9745 1456.9483 1462.8286 1479.7578 1483.4463 1490.6640 1492.0322 1536.3978 1596.2078 1614.8022 1614.8831 1628.6907 2897.1363 2912.7778 2985.8030 3031.0426 3040.4420 3111.7683 3120.5867 3129.7671 3142.8899 3153.3416 3160.9341 3168.3306 3170.0455 3178.8032 3190.0167 3262.7846 3471.2157 3580.5225 4.5056 4.0327 4.5351 3.6581 4.1818 2.9943 2.6723 3.9318 4.1675 4.0025 2.8950 3.0677 3.9838 3.7011 2.8451 4.0582 3.0262 3.4890 3.2617 5.8358 3.4971 5.2024 4.1044 5.5789 2.8997 1.4888 1.1642 2.0124 4.2646 1.9810 2.7215 3.6480 1.2936 1.4640 3.0763 1.4953 1.2454 1.4069 5.2521 1.3430 2.4578 1.3624 1.3905 2.0611 4.3837 1.3409 1.3392 2.1230 2.2065 3.9485 3.9692 1.5601 2.1578 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