Gaussian 09 GINC-KIMIK2023 CBGUSER 000275185 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.2166999999999 0 1 AuxInfo=1/0/N:19,16,3,5,20,21,4,7,17,18,10,14,6,8,12,13,15,11,9,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:41NN2CCCC3CC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1;s6;s2s9s10;s9;s12;s2s8;s1s13;s12;s13;s15;s16;s17;s18s20;s3;s3;s4;s4;s5;s5;s7;s7;s10;s14;s1;s16;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14099.inp" -scrdir="/scratch/" chk=000275185.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 000275185 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 14 14 12 12 12 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 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 19 20 20 21 9 15 32 11 14 4 5 22 23 6 24 25 7 26 27 8 10 8 28 29 14 11 12 11 30 13 16 15 17 31 18 19 33 34 20 35 21 36 37 38 39 21 40 41 1.424 1.3994 1.0002 1.3648 1.3549 1.5342 1.5325 1.106 1.1077 1.5027 1.1126 1.1091 1.5347 1.1058 1.1077 1.4085 1.4017 1.5007 1.1119 1.1094 1.4093 1.4664 1.3913 1.4089 1.0871 1.4453 1.487 1.4365 1.4075 1.097 1.4115 1.53 1.1092 1.1115 1.3841 1.0881 1.3828 1.0837 1.1008 1.0935 1.0953 1.4205 1.0874 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 15 11 4 4 4 5 5 22 3 3 3 6 6 24 3 3 3 7 7 26 4 4 8 5 5 5 8 8 28 6 6 7 1 1 11 6 6 11 2 2 9 9 9 13 12 12 15 2 2 8 1 1 13 12 12 12 19 19 33 13 13 20 15 15 21 16 16 16 37 37 38 17 17 21 18 18 20 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 15 32 32 14 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 10 10 8 28 29 28 29 29 7 14 14 11 12 12 11 30 30 9 10 10 13 16 16 15 17 17 8 31 31 13 18 18 19 33 34 33 34 34 20 35 35 21 36 36 37 38 39 38 39 39 21 40 40 20 41 41 108.2391 124.9399 126.4621 117.9254 110.7315 109.8879 109.8151 110.3251 109.8488 106.1294 112.995 109.7039 109.6176 108.2822 110.3921 105.5734 110.6754 110.3176 109.8897 109.9342 109.8113 106.1119 121.8283 119.3375 118.8144 112.7225 109.6853 109.5109 108.58 110.3266 105.775 122.3033 118.0332 119.653 120.0454 109.3147 130.6248 119.5417 120.4314 120.0109 117.134 122.029 120.8367 107.2554 127.3545 125.39 107.3887 133.6162 118.9947 123.6535 115.396 120.9501 107.7853 130.2237 121.9868 110.9677 110.0746 110.1019 110.1848 109.3086 106.0852 118.8847 119.6564 121.4586 117.1103 120.9648 121.9249 110.3072 111.3943 111.5628 107.8123 107.3147 108.282 121.328 120.152 118.5199 121.6954 119.8528 118.4517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 15 15 32 32 9 9 32 32 14 14 11 11 5 5 5 22 22 22 23 23 23 4 4 4 22 22 22 23 23 23 3 3 24 24 25 25 3 3 3 26 26 26 27 27 27 4 4 10 10 4 4 8 8 5 5 28 28 29 29 6 6 7 7 1 1 12 12 1 1 11 11 6 6 30 30 9 9 16 16 9 9 9 13 13 13 12 12 17 17 12 12 15 15 1 1 13 13 12 12 12 33 33 33 34 34 34 13 13 35 35 15 15 36 36 17 17 40 40 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 9 9 9 9 15 15 15 15 11 11 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 8 8 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 11 12 11 12 13 18 13 18 9 10 8 31 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 10 8 10 8 10 8 28 29 8 28 29 8 28 29 7 14 7 14 11 30 11 30 6 14 6 14 6 14 2 31 2 31 2 10 2 10 13 16 13 16 2 9 2 9 15 17 15 17 19 33 34 19 33 34 1 18 1 18 20 35 20 35 21 36 21 36 37 38 39 37 38 39 37 38 39 21 40 21 40 20 41 20 41 18 41 18 41 179.9373 1.2054 -6.5759 174.6922 -1.3219 179.4255 -174.6826 6.0648 179.9352 0.1296 0.3566 -179.8696 46.1321 -74.7952 169.7125 168.2642 47.3368 -68.1555 -75.3529 163.7198 48.2274 -61.7843 176.3239 59.6664 176.3397 54.4479 -62.2095 59.6808 -62.211 -178.8684 -17.4027 164.2371 104.3286 -74.0317 -140.5548 41.0849 46.574 -74.5372 169.7989 168.6906 47.5794 -68.0845 -74.923 163.9658 48.3019 3.1445 -178.0402 -178.487 0.3284 178.527 -0.017 0.117 -178.4269 -17.9142 163.289 103.8247 -74.9721 -140.6838 40.5194 -0.5887 179.6495 178.2591 -1.5027 135.0935 -45.0984 -46.4833 133.3248 -0.5887 179.5503 -179.1424 0.9967 -0.3632 179.8383 178.187 -1.6115 -0.2251 -179.9807 179.6392 -0.1163 92.9155 -144.8447 -28.2376 -86.9216 35.3182 151.9254 0.9616 -179.7112 -179.2408 0.0864 179.7041 -0.1035 -0.0291 -179.8368 179.0803 -0.9827 -0.0806 179.8564 -61.7457 178.5653 57.4283 176.0787 56.3896 -64.7474 59.8732 -59.8159 179.0471 -0.0293 -179.9229 179.7748 -0.1188 0.0205 179.9568 -179.9158 0.0205 0.0346 -179.9025 179.9299 -0.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 70626 LenC2= 11937 LenP2D= 38005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.68D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00373 0.00554 0.00580 0.00624 0.01154 0.01310 0.01420 0.01500 0.01568 0.01590 0.01716 0.01771 0.01813 0.01966 0.01988 0.02024 0.02041 0.02046 0.02075 0.02131 0.02148 0.02161 0.02193 0.02646 0.02738 0.03057 0.03700 0.04099 0.04286 0.04331 0.04899 0.05303 0.05520 0.05549 0.05702 0.05783 0.05996 0.07267 0.07921 0.08010 0.09300 0.09459 0.09499 0.09540 0.11544 0.12154 0.12853 0.15355 0.15638 0.15858 0.15956 0.16000 0.16000 0.16001 0.16025 0.16045 0.16398 0.18380 0.19008 0.21896 0.22083 0.22571 0.22892 0.23676 0.23821 0.24184 0.24548 0.24628 0.24980 0.24989 0.25222 0.27005 0.28124 0.28379 0.28500 0.29640 0.31439 0.31883 0.32325 0.32388 0.32396 0.32664 0.32696 0.32711 0.32846 0.32867 0.33035 0.33047 0.33635 0.34015 0.34068 0.34318 0.34576 0.34910 0.35065 0.35143 0.35220 0.35404 0.35707 0.36622 0.37554 0.40312 0.40610 0.41437 0.41561 0.41785 0.43622 0.43814 0.44462 0.45022 0.46297 0.47124 0.47896 0.50384 0.51206 0.53027 RFO step: Lambda=-1.09595322D-07. 1 2 3 0.00153693 0.00000158 0.00000000 0.00000111 0.00000025 0.00000025 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.68009 2.63449 1.92176 2.60892 2.56537 2.92151 2.92072 2.09008 2.09478 2.88148 2.09799 2.09205 2.92102 2.09021 2.09469 2.69021 2.66999 2.87770 2.09839 2.09231 2.68072 2.77184 2.66370 2.68994 2.07327 2.74129 2.85158 2.72199 2.68629 2.07589 2.66911 2.93495 2.09421 2.08471 2.65994 2.07088 2.66429 2.07100 2.08528 2.09040 2.08900 2.69874 2.07063 2.07105 1.91474 2.17554 2.18304 2.05330 1.92971 1.91307 1.91719 1.93085 1.90413 1.86787 1.97346 1.90081 1.92868 1.88991 1.91528 1.85120 1.92409 1.92902 1.90721 1.91667 1.91725 1.86880 2.11804 2.10233 2.06222 1.96413 1.89806 1.93051 1.90118 1.91558 1.85057 2.13238 2.04473 2.10605 2.10083 1.89591 2.28595 2.11188 2.07154 2.09917 2.04846 2.10701 2.12771 1.86151 2.24110 2.18056 1.88480 2.32272 2.07566 2.18642 2.01153 2.08522 1.86767 2.27904 2.13647 1.96454 1.90330 1.91671 1.90810 1.88717 1.88225 2.07657 2.10303 2.10358 2.04867 2.12468 2.10983 1.91092 1.93205 1.94302 1.89153 1.89541 1.88978 2.11285 2.09185 2.07849 2.11609 2.08487 2.08223 3.12713 0.01580 -0.15881 3.01304 -0.01663 3.12422 -3.01311 0.12774 -3.12104 0.02048 0.01593 -3.13080 0.81560 -1.28614 2.97018 2.94870 0.84696 -1.17990 -1.28684 2.89460 0.86774 -1.09978 3.06119 1.00896 3.06075 0.93854 -1.11370 1.01043 -1.11178 3.11917 -0.30754 2.87213 1.80040 -1.30311 -2.46950 0.71018 0.83793 -1.27013 2.98752 2.96745 0.85939 -1.16614 -1.26480 2.91033 0.88479 0.06474 -3.08498 -3.11409 0.01938 3.11895 0.01430 0.01424 -3.09041 -0.33403 2.81597 1.77224 -1.36095 -2.49194 0.65806 -0.03623 3.11070 3.09737 -0.03889 2.84489 -0.29662 -0.33469 2.80699 -0.00823 3.13971 -3.11524 0.03270 -0.03568 3.10584 3.06840 -0.07327 -0.00187 3.13762 3.13366 -0.01004 1.58583 -2.57667 -0.51764 -1.54835 0.57233 2.63137 0.01134 -3.12958 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-0.00021 0.00022 -0.00022 0.00062 0.00044 -0.00048 -0.00066 -0.00362 -0.00369 -0.00357 -0.00228 -0.00236 -0.00224 -0.00069 0.00002 -0.00054 0.00017 0.00022 0.00012 0.00002 -0.00008 0.00065 0.00058 -0.00025 -0.00031 -0.00034 -0.00031 -0.00013 -0.00035 -0.00032 -0.00015 -0.00032 -0.00029 -0.00012 -0.00013 -0.00018 -0.00003 -0.00007 0.00013 0.00007 0.00019 0.00013 0.00006 0.00012 0.00010 0.00016 2.67990 2.63444 1.92176 2.60901 2.56544 2.92156 2.92075 2.09007 2.09477 2.88154 2.09796 2.09203 2.92108 2.09019 2.09467 2.69027 2.66994 2.87784 2.09835 2.09228 2.68064 2.77182 2.66393 2.68998 2.07330 2.74120 2.85157 2.72208 2.68627 2.07590 2.66901 2.93498 2.09422 2.08473 2.66003 2.07088 2.66441 2.07101 2.08522 2.09042 2.08899 2.69866 2.07064 2.07105 1.91485 2.17556 2.18311 2.05317 1.92966 1.91310 1.91721 1.93083 1.90406 1.86797 1.97341 1.90085 1.92871 1.88992 1.91516 1.85129 1.92399 1.92901 1.90717 1.91669 1.91727 1.86892 2.11807 2.10239 2.06213 1.96402 1.89806 1.93054 1.90124 1.91547 1.85072 2.13237 2.04477 2.10602 2.10095 1.89589 2.28582 2.11196 2.07155 2.09908 2.04847 2.10703 2.12768 1.86144 2.24094 2.18078 1.88486 2.32273 2.07559 2.18651 2.01151 2.08516 1.86760 2.27908 2.13651 1.96462 1.90334 1.91673 1.90798 1.88708 1.88233 2.07660 2.10316 2.10342 2.04870 2.12478 2.10969 1.91084 1.93179 1.94291 1.89168 1.89567 1.88984 2.11288 2.09171 2.07860 2.11603 2.08478 2.08237 3.12599 0.01569 -0.15836 3.01452 -0.01613 3.12393 -3.01421 0.12586 -3.12092 0.02017 0.01606 -3.13072 0.81559 -1.28616 2.97001 2.94866 0.84691 -1.18011 -1.28673 2.89470 0.86768 -1.10016 3.06087 1.00851 3.06039 0.93823 -1.11413 1.01000 -1.11216 3.11868 -0.30715 2.87236 1.80082 -1.30286 -2.46902 0.71049 0.83823 -1.26983 2.98762 2.96769 0.85963 -1.16610 -1.26438 2.91074 0.88501 0.06431 -3.08535 -3.11435 0.01917 3.11915 0.01451 0.01428 -3.09036 -0.33396 2.81598 1.77227 -1.36097 -2.49176 0.65818 -0.03610 3.11088 3.09755 -0.03865 2.84558 -0.29551 -0.33528 2.80682 -0.00854 3.14054 -3.11439 0.03469 -0.03545 3.10562 3.06862 -0.07350 -0.00125 3.13805 3.13318 -0.01070 1.58221 -2.58037 -0.52121 -1.55063 0.56998 2.62913 0.01065 -3.12956 -3.12903 0.01393 3.13460 -0.00265 -0.00947 3.13646 3.13429 -0.00194 -0.00903 3.13792 -1.11665 3.08230 0.97952 3.04857 0.96434 -1.13845 1.00373 -1.08050 3.09990 0.00090 -3.13923 3.13815 -0.00197 0.00002 -3.13944 3.13631 -0.00316 0.00402 -3.13969 -3.13902 0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000013 0.009010 0.001537 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.202620e-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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 19 20 20 21 9 15 32 11 14 4 5 22 23 6 24 25 7 26 27 8 10 8 28 29 14 11 12 11 30 13 16 15 17 31 18 19 33 34 20 35 21 36 37 38 39 21 40 41 1.4182 1.3941 1.0169 1.3806 1.3575 1.546 1.5456 1.106 1.1085 1.5248 1.1102 1.1071 1.5457 1.1061 1.1085 1.4236 1.4129 1.5228 1.1104 1.1072 1.4186 1.4668 1.4096 1.4235 1.0971 1.4506 1.509 1.4404 1.4215 1.0985 1.4124 1.5531 1.1082 1.1032 1.4076 1.0959 1.4099 1.0959 1.1035 1.1062 1.1055 1.4281 1.0957 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 15 11 4 4 4 5 5 22 3 3 3 6 6 24 3 3 3 7 7 26 4 4 8 5 5 5 8 8 28 6 6 7 1 1 11 6 6 11 2 2 9 9 9 13 12 12 15 2 2 8 1 1 13 12 12 12 19 19 33 13 13 20 15 15 21 16 16 16 37 37 38 17 17 21 18 18 20 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 15 32 32 14 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 10 10 8 28 29 28 29 29 7 14 14 11 12 12 11 30 30 9 10 10 13 16 16 15 17 17 8 31 31 13 18 18 19 33 34 33 34 34 20 35 35 21 36 36 37 38 39 38 39 39 21 40 40 20 41 41 109.7063 124.6491 125.0787 117.6455 110.5645 109.6108 109.8467 110.6294 109.0988 107.0212 113.0706 108.9084 110.5049 108.2839 109.7374 106.0659 110.2423 110.5248 109.2754 109.8174 109.8503 107.0743 121.3545 120.4545 118.1563 112.5366 108.7511 110.6098 108.9297 109.7547 106.0301 122.1766 117.1542 120.6676 120.3688 108.6274 130.9754 121.002 118.6904 120.2736 117.3683 120.7228 121.909 106.6566 128.4055 124.9369 107.9912 133.0823 118.9264 125.2726 115.2524 119.4743 107.0097 130.5795 122.4107 112.5597 109.0512 109.8194 109.3258 108.1267 107.8451 118.9786 120.4946 120.5263 117.3801 121.7351 120.8841 109.4878 110.6981 111.3268 108.3766 108.5989 108.2765 121.0572 119.854 119.0888 121.2429 119.4541 119.3028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 15 15 32 32 9 9 32 32 14 14 11 11 5 5 5 22 22 22 23 23 23 4 4 4 22 22 22 23 23 23 3 3 24 24 25 25 3 3 3 26 26 26 27 27 27 4 4 10 10 4 4 8 8 5 5 28 28 29 29 6 6 7 7 1 1 12 12 1 1 11 11 6 6 30 30 9 9 16 16 9 9 9 13 13 13 12 12 17 17 12 12 15 15 1 1 13 13 12 12 12 33 33 33 34 34 34 13 13 35 35 15 15 36 36 17 17 40 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 9 9 9 9 15 15 15 15 11 11 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 8 8 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 11 12 11 12 13 18 13 18 9 10 8 31 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 10 8 10 8 10 8 28 29 8 28 29 8 28 29 7 14 7 14 11 30 11 30 6 14 6 14 6 14 2 31 2 31 2 10 2 10 13 16 13 16 2 9 2 9 15 17 15 17 19 33 34 19 33 34 1 18 1 18 20 35 20 35 21 36 21 36 37 38 39 37 38 39 37 38 39 21 40 21 40 20 41 20 41 18 41 18 179.1715 0.9053 -9.0993 172.6345 -0.953 179.0045 -172.6386 7.3189 -178.8224 1.1731 0.9128 -179.3816 46.7302 -73.6906 170.1787 168.9483 48.5275 -67.6032 -73.7307 165.8486 49.7179 -63.0129 175.3935 57.809 175.368 53.7744 -63.8101 57.8936 -63.7 178.7155 -17.6208 164.561 103.1552 -74.6629 -141.4917 40.6902 48.0096 -72.7733 171.1721 170.0223 49.2395 -66.8152 -72.4675 166.7496 50.695 3.7091 -176.7562 -178.4241 1.1105 178.7028 0.8191 0.8161 -177.0676 -19.1384 161.343 101.5419 -77.9767 -142.7776 37.7038 -2.0759 178.2299 177.4661 -2.2281 163.0002 -16.9952 -19.1761 160.8285 -0.4714 179.8921 -178.49 1.8735 -2.044 177.9513 175.8063 -4.1983 -0.1072 179.7723 179.5453 -0.5752 90.8614 -147.6326 -29.6584 -88.7137 32.7923 150.7665 0.6498 -179.312 -179.2497 0.7886 179.5868 -0.1588 -0.5441 179.7103 179.5448 -0.1448 -0.5034 179.807 -63.96 176.6204 56.1297 174.6903 55.2708 -65.2199 57.5282 -61.8913 177.6179 0.0591 -179.8544 179.8046 -0.1089 -0.0062 -179.8808 179.6862 -0.1884 0.2273 -179.8979 -179.8585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.2166999999999 AuxInfo=1/0/N:19,16,3,5,20,21,4,7,17,18,10,14,6,8,12,13,15,11,9,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:41NN2CCCC3CC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1;s6;s2s9s10;s9;s12;s2s8;s1s13;s12;s13;s15;s16;s17;s18s20;s3;s3;s4;s4;s5;s5;s7;s7;s10;s14;s1;s16;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.600744 0.000000 6.717722 5.148831 0.000000 5.391574 4.326662 1.534185 0.000000 7.271526 4.950534 1.532503 2.523261 0.000000 4.400704 2.824567 2.532420 1.502722 2.883614 0.000000 6.589075 3.786682 2.522791 3.003870 1.534651 2.548638 0.000000 5.116649 2.436885 2.880027 2.544549 2.527179 1.408549 1.500745 0.000000 1.423954 2.416301 6.279101 5.007704 6.552932 3.778319 5.739332 4.241379 0.000000 3.049058 2.426385 3.819268 2.507389 4.277528 1.401706 3.815999 2.419086 2.500709 0.000000 2.503789 1.364788 4.947679 3.801704 5.116205 2.428446 4.274129 2.775286 1.466408 1.408932 0.000000 2.296465 3.129258 7.471140 6.199799 7.589867 4.942427 6.711634 5.245140 1.391256 3.729241 2.596659 0.000000 2.291282 4.428446 8.508524 7.161181 8.797132 6.022398 7.979532 6.488398 2.284136 4.691249 3.730276 1.445265 0.000000 4.740603 1.354913 4.282807 3.814632 3.822735 2.415818 2.516204 1.409333 3.657820 2.746552 2.330333 4.445060 5.760932 0.000000 1.399411 4.626402 8.085719 6.722278 8.605062 5.734300 7.891350 6.401334 2.287654 4.357173 3.673155 2.322337 1.436504 5.883455 0.000000 3.744608 3.279023 7.896261 6.738237 7.734117 5.414812 6.775328 5.428871 2.580176 4.441217 3.249073 1.487019 2.605631 4.454061 3.762552 0.000000 3.613147 5.693395 9.889317 8.524813 10.145013 7.398888 9.312225 7.831568 3.676103 6.072250 5.100055 2.622248 1.407467 7.034691 2.450427 3.283055 0.000000 2.549857 5.983261 9.131437 7.758722 9.786904 6.907295 9.137579 7.665911 3.674794 5.537219 5.002621 3.671767 2.490778 7.214587 1.411486 5.045834 2.866643 0.000000 4.530456 3.505246 8.555183 7.566317 8.251856 6.125245 7.076735 5.841001 3.422232 5.299406 3.942111 2.486065 3.390331 4.610547 4.516779 1.530027 3.870848 5.720648 0.000000 4.151251 6.801128 10.730504 9.331991 11.132444 8.306027 10.355279 8.859286 4.620633 6.930564 6.086154 3.813540 2.403887 8.142638 2.772722 4.648028 1.384086 2.448227 5.178432 0.000000 3.736504 6.920285 10.389448 8.991842 10.969494 8.090542 10.274886 8.784166 4.616966 6.701828 6.042853 4.218021 2.802593 8.217232 2.383935 5.371411 2.444990 1.382757 5.964809 1.420494 0.000000 7.521334 6.183805 1.105974 2.175160 2.179262 3.471261 3.486190 3.938033 7.159279 4.661772 5.887777 8.344222 9.334319 5.346818 8.867226 8.785044 10.699143 9.851940 9.533041 11.499161 11.114902 0.000000 6.779433 5.313704 1.107724 2.175536 2.174492 2.916195 2.764328 3.152827 6.466962 4.114836 5.159935 7.736775 8.711235 4.453697 8.175441 8.267844 10.114437 9.155760 8.804185 10.892680 10.461152 1.769442 0.000000 5.726864 4.774227 2.177756 1.112600 2.894004 2.131904 3.584197 3.147360 5.276644 2.888420 4.174340 6.332987 7.297220 4.339134 6.962360 6.769295 8.598475 8.005998 7.751144 9.431255 9.166420 2.434334 3.082080 0.000000 5.162626 4.824334 2.174034 1.109108 3.477094 2.156335 3.934506 3.370760 5.079830 2.700825 4.072345 6.356286 7.129638 4.520199 6.483305 7.111034 8.489810 7.365066 7.985106 9.151155 8.652123 2.564302 2.436127 1.769346 0.000000 8.302183 5.883900 2.179072 3.486198 1.105848 3.942642 2.176068 3.467871 7.598419 5.343596 6.148910 8.637561 9.855068 4.669349 9.649735 8.745891 11.206375 10.818980 9.177444 12.195997 12.018465 2.488627 2.531706 3.854826 4.325381 0.000000 7.477984 5.156816 2.174971 2.765597 1.107664 3.152188 2.175851 2.906989 6.664304 4.440265 5.276553 7.581497 8.823495 4.108540 8.747611 7.597959 10.120666 9.965053 8.228808 11.156374 11.083856 2.532457 3.092555 2.697141 3.814140 1.769090 0.000000 6.892677 4.159244 2.890579 3.580031 2.177435 3.150947 1.111945 2.133559 6.154798 4.344728 4.723748 7.189926 8.399054 2.907880 8.216110 7.342777 9.746699 9.406516 7.485061 10.736451 10.582005 3.852434 2.692224 4.363797 4.317996 2.436262 3.082016 0.000000 7.198319 4.032913 3.476280 3.935172 2.173264 3.373345 1.109371 2.153974 6.186428 4.519912 4.756108 6.983594 8.336108 2.705352 8.425358 6.809525 9.604697 9.735259 6.999115 10.737116 10.792235 4.324788 3.812475 4.323349 4.937296 2.563419 2.435302 1.771394 0.000000 2.845752 3.400830 4.190956 2.714293 4.916855 2.165679 4.708508 3.411411 2.723104 1.087094 2.167720 3.930002 4.624666 3.832924 4.087484 4.843261 5.963525 5.107702 5.877858 6.668674 6.303948 4.851543 4.506665 2.914773 2.545475 5.977220 5.019602 5.236423 5.470271 0.000000 5.628385 2.077004 4.942306 4.723287 4.210029 3.422840 2.740338 2.186251 4.493170 3.842706 3.301501 5.093252 6.434411 1.096955 6.683436 4.868961 7.624883 8.020914 4.722115 8.783283 8.953377 5.999911 5.058478 5.241952 5.489155 4.876801 4.508077 2.963198 2.556882 4.928552 0.000000 1.000223 3.904300 6.303938 5.027568 7.025651 4.200439 6.435486 5.033835 2.158588 2.952153 2.770215 3.252177 3.259901 4.862259 2.149996 4.658133 4.529219 2.919822 5.380664 4.904860 4.253354 7.071135 6.253381 5.480350 4.633321 8.016359 7.338071 6.643507 7.170348 2.629096 5.797628 0.000000 4.379367 4.346253 8.732995 7.513947 8.579844 6.279834 7.709844 6.379956 3.398079 5.266949 4.199249 2.138691 2.790381 5.476995 4.118152 1.109249 3.036347 5.249094 2.177760 4.399260 5.330586 9.561644 9.176567 7.419073 7.868131 9.606751 8.343552 8.344237 7.708152 5.525591 5.886581 5.345162 0.000000 4.103613 2.854378 7.153165 6.057159 6.875355 4.765878 5.975650 4.704549 2.764035 3.982770 2.940931 2.140745 3.459856 3.817206 4.424101 1.111503 4.277563 5.777715 2.168194 5.619271 6.246453 8.016273 7.621342 6.008903 6.563667 7.878549 6.650672 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1.412432 5.078462 2.885539 0.000000 4.593623 3.497472 8.659691 7.762169 8.454061 6.261062 7.157202 5.920678 3.494022 5.431142 4.012641 2.547044 3.465876 4.619852 4.601516 1.553107 3.943142 5.806983 0.000000 4.172262 6.855698 10.846861 9.449584 11.252506 8.393291 10.462708 8.945678 4.663419 7.004887 6.129534 3.850033 2.437382 8.198830 2.800360 4.682325 1.407581 2.473038 5.273379 0.000000 3.761229 7.032701 10.432818 8.996422 11.022703 8.114139 10.378327 8.862673 4.657086 6.705073 6.080730 4.256358 2.833112 8.317306 2.411297 5.414519 2.468779 1.409882 6.065230 1.428112 0.000000 7.475638 6.241294 1.106025 2.182016 2.194688 3.499484 3.502643 3.966465 7.232263 4.709604 5.956628 8.537512 9.459107 5.384337 8.858950 9.139683 10.874252 9.771401 9.701496 11.621941 11.126279 0.000000 6.847825 5.354460 1.108511 2.186907 2.176875 2.930074 2.748525 3.156240 6.518558 4.151142 5.212750 7.803892 8.771272 4.474449 8.234948 8.366511 10.188256 9.207185 8.680269 10.981002 10.542813 1.780414 0.000000 5.570940 4.821695 2.176022 1.110206 2.887826 2.149372 3.594882 3.163029 5.361066 2.935931 4.240897 6.629617 7.474051 4.354080 6.896966 7.325909 8.852595 7.826184 8.168192 9.583470 9.130679 2.433900 3.085786 0.000000 5.094058 4.872577 2.194256 1.107067 3.501480 2.165828 3.960394 3.393065 5.134792 2.735298 4.123077 6.525919 7.231451 4.545254 6.455173 7.421799 8.636388 7.266712 8.059057 9.249068 8.646223 2.578854 2.470027 1.771561 0.000000 8.330873 5.938324 2.193407 3.505729 1.106091 3.976910 2.184494 3.495140 7.670119 5.388200 6.219033 8.768352 9.955095 4.711848 9.695093 8.967179 11.335862 10.833344 9.326317 12.314873 12.088554 2.504756 2.545741 3.846784 4.356446 0.000000 7.373771 5.176760 2.179126 2.757000 1.108460 3.153243 2.186686 2.908738 6.708005 4.447905 5.312176 7.773070 8.932103 4.114618 8.698509 7.999337 10.288169 9.841379 8.619429 11.260723 11.061198 2.550607 3.091193 2.664054 3.809484 1.781036 0.000000 7.041118 4.226518 2.871666 3.580086 2.173900 3.168171 1.110418 2.156179 6.215175 4.373365 4.789396 7.195395 8.441932 2.975311 8.337898 7.286986 9.780733 9.557532 7.348824 10.829134 10.729274 3.833758 2.640472 4.352066 4.320007 2.438751 3.085614 0.000000 7.253291 4.063192 3.499846 3.969649 2.195464 3.404003 1.107202 2.164397 6.243320 4.550489 4.809888 7.059842 8.408764 2.725849 8.490827 6.923068 9.693417 9.795461 7.180194 10.842862 10.887690 4.357757 3.799528 4.350043 4.968161 2.577972 2.477272 1.771422 0.000000 2.661581 3.426621 4.223493 2.735255 4.944139 2.165256 4.739391 3.425445 2.769045 1.097128 2.191922 4.140446 4.738353 3.833786 4.010135 5.215898 6.128184 4.951508 6.071178 6.766282 6.270944 4.881872 4.540979 2.941252 2.562803 6.009360 5.008401 5.259611 5.499085 0.000000 5.761645 2.078942 4.966710 4.742644 4.225941 3.427318 2.758887 2.180042 4.511536 3.835808 3.316268 5.012176 6.428796 1.098514 6.793338 4.645154 7.601681 8.175401 4.686172 8.843497 9.092518 6.024226 5.069066 5.241323 5.510342 4.901199 4.496519 3.032330 2.545620 4.931162 0.000000 1.016950 4.095753 6.211023 4.803802 6.961194 4.074976 6.513130 5.078806 2.164627 2.744856 2.776184 3.269054 3.259332 5.013370 2.146462 4.703616 4.540519 2.909814 5.450207 4.926786 4.272178 6.895150 6.303181 5.096900 4.401619 8.000844 7.116583 6.852853 7.230296 2.174246 6.024596 0.000000 4.386835 4.131275 9.112388 7.995795 8.919690 6.591813 7.839594 6.499583 3.437238 5.583544 4.263550 2.144035 2.777587 5.344796 4.121570 1.108210 2.998014 5.247875 2.186201 4.385683 5.330133 10.049039 9.373024 8.116623 8.315518 9.895379 8.826504 8.307834 7.821888 6.006749 5.594051 5.375603 0.000000 4.134343 2.540689 7.548791 6.566533 7.227063 5.111764 6.103146 4.828602 2.813394 4.338099 3.020772 2.150093 3.465518 3.630487 4.451408 1.103179 4.271360 5.803342 2.166855 5.640198 6.280439 8.515538 7.828512 6.731944 7.031518 8.170812 7.153256 6.600288 6.040179 5.001109 3.850362 4.966441 1.787295 0.000000 4.470297 5.902967 10.581814 9.304095 10.692493 8.026234 9.708084 8.250691 4.261633 6.764561 5.585006 2.970709 2.191498 7.244725 3.466121 3.095634 1.095860 3.981363 3.615605 2.179262 3.463040 11.465399 10.750494 9.454681 9.346921 11.718341 10.669078 10.092397 9.887823 6.853473 7.672368 5.445290 2.521066 4.102581 0.000000 2.898530 6.602122 8.978570 7.537161 9.802149 6.929223 9.379298 7.924732 4.237749 5.579395 5.391799 4.532867 3.498148 7.709626 2.196453 5.989617 3.981446 1.095926 6.711142 3.468907 2.185190 9.555955 9.057272 7.693992 6.998918 10.846007 9.895382 9.705948 10.059709 4.897850 8.645485 2.873110 6.243208 6.629885 5.077253 0.000000 4.496753 2.877082 7.887940 7.102971 7.694103 5.600883 6.348012 5.170305 3.344259 4.909347 3.548972 2.828791 3.905872 3.881030 4.781006 2.184790 4.640598 6.040170 1.103485 5.906693 6.501460 8.956561 7.817232 7.624217 7.400693 8.520880 7.970599 6.429833 6.427458 5.650102 3.926523 5.211917 3.094687 2.477503 4.505397 6.825808 0.000000 5.641497 4.114467 9.285231 8.482722 8.914593 6.962071 7.554143 6.445201 4.477155 6.260075 4.849116 3.501033 4.412833 5.064736 5.632779 2.202329 4.710581 6.821419 1.106191 6.056914 6.979834 10.339797 9.330266 8.859726 8.878688 9.730553 9.043713 7.747238 7.421386 6.974838 4.906050 6.506136 2.504271 2.525759 4.168547 7.758667 1.791925 0.000000 4.675406 4.336843 9.376345 8.422002 9.299584 6.959740 8.028354 6.749009 3.846466 6.012643 4.628505 2.797194 3.265007 5.515478 4.416209 2.209747 3.466388 5.443155 1.105451 4.675593 5.528100 10.407914 9.331853 8.863165 8.596499 10.183881 9.511060 8.157096 8.136097 6.526063 5.654572 5.543462 2.577304 3.098298 3.119608 6.381575 1.793828 1.792388 0.000000 5.267034 7.819985 11.930757 10.535343 12.306676 9.463216 11.487309 9.975273 5.705258 8.081043 7.166545 4.783336 3.433919 9.172641 3.895825 5.417078 2.171961 3.453341 5.909635 1.095728 2.182119 12.710067 12.066122 10.653117 10.343435 13.367591 12.299147 11.851394 11.828548 7.854500 9.762741 6.017701 4.960080 6.404418 2.509658 4.358599 6.641761 6.573099 5.222501 0.000000 4.693814 8.088983 11.265256 9.815895 11.936082 9.026168 11.351280 9.843533 5.695256 7.622188 7.092342 5.350876 3.928846 9.356015 3.410125 6.500939 3.451358 2.169904 7.114252 2.184643 1.095954 11.907880 11.360810 9.932154 9.386135 12.999914 11.977005 11.690073 11.898940 7.098271 10.153568 5.066982 6.375027 7.372184 4.354972 2.511373 7.550063 8.014524 6.517453 2.497205 0.000000 0.7593783 0.1476314 0.1257116 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= 240 240 240 240 240 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 70626 LenC2= 11885 LenP2D= 37786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.22D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 240 240 240 240 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -844.028124887333 -844.113380733362 -0.085255846028 -844.317649765834 -0.204269032472 -843.753077225300 0.564572540534 -844.333558297340 -0.580481072040 -844.397567703392 -0.064009406052 -844.398193726734 -0.000626023342 -844.398225267253 -0.000031540519 -844.398246045995 -0.000020778742 -844.398257066975 -0.000011020980 -844.398256680396 0.000000386579 -844.398257617296 -0.000000936901 -844.398257718066 -0.000000100769 -844.398257761764 -0.000000043698 -844.398257763040 -0.000000001276 -844.398257763227 -0.000000000186 -844.398257763241 -0.000000000015 -844.398257763 17 8.406721953686e+02 -5.054365541111e+03 1.822850384487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70696626e+00 -1.00915541e+00 -8.74488344e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011416439 0.019841676 -0.012512107 0.001331952 0.011608229 0.002477403 -0.004767987 -0.006165664 -0.000781664 -0.003998419 -0.009972847 -0.005577170 -0.007686395 0.001856994 -0.001141459 0.001464499 -0.006323644 -0.001049837 -0.010291723 0.005927142 0.003150284 -0.000837004 0.007066719 0.002873035 -0.000171696 -0.010887113 0.005488043 0.001606913 0.002540499 0.003148931 0.007995913 -0.002202139 -0.001398943 0.004361638 -0.004350084 -0.001305100 -0.011107605 -0.005931968 0.004684503 0.005449680 0.000267082 -0.000690350 -0.003199049 -0.005368247 0.000671332 -0.006822261 0.004176767 -0.010520045 -0.006605257 0.011539240 -0.004685197 -0.019408038 0.000485204 0.002379878 -0.002867274 0.005623643 0.006904972 0.012755641 -0.006780976 0.001597227 0.018731850 0.000891697 -0.002077878 0.000143514 -0.000343384 -0.000538808 0.000274422 0.001330053 0.001107711 -0.001166979 -0.000082290 0.001263813 0.001064185 0.001444701 -0.000551428 -0.000410161 0.000270507 0.000572833 0.001378504 -0.000702534 -0.000802492 -0.001128359 -0.000453893 -0.001169551 0.001290664 -0.000593452 0.001271033 0.002171287 -0.004677369 -0.002826171 -0.001437868 0.000070396 -0.000184094 -0.007520367 -0.011666685 0.007580822 0.000392661 -0.000174753 0.000970699 0.002593236 0.000524690 0.002360876 0.002514072 0.004515527 -0.002260143 -0.000477642 -0.007805284 0.003224458 -0.002287583 -0.001710120 0.000048762 -0.000052718 0.008061247 -0.003331868 0.006709514 -0.000272200 0.001844852 0.005424081 0.001669963 -0.001232968 0.003173722 -0.003247331 0.001015810 0.019841676 0.005630337 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.406207662915 -844.406236200620 -0.000028537704 -844.406235989205 0.000000211414 -844.406236328818 -0.000000339613 -844.406236349492 -0.000000020674 -844.406236355353 -0.000000005861 -844.406236355624 -0.000000000271 -844.406236355653 -0.000000000029 -844.406236355640 0.000000000013 -844.406236356 9 8.399934434234e+02 -5.029371322156e+03 1.810722606598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.034313 -13.992045 -9.947551 -9.932306 -9.932297 -9.929719 -9.928451 -9.917502 -9.911996 -9.909985 -9.906871 -9.903193 -9.902099 -9.900000 -9.895997 -9.894255 -9.893995 -9.893821 -9.890584 -9.878521 -9.862166 -0.892261 -0.860119 -0.771183 -0.756796 -0.723332 -0.716595 -0.698857 -0.679399 -0.664190 -0.654044 -0.634076 -0.590315 -0.577852 -0.561650 -0.558330 -0.539872 -0.525986 -0.500585 -0.485275 -0.475818 -0.454057 -0.447072 -0.426522 -0.415978 -0.407883 -0.397244 -0.391077 -0.389840 -0.379769 -0.377931 -0.373819 -0.365006 -0.361082 -0.355832 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0.92063 0.87707 0.78264 -0.01105 0.03588 0.21339 1.17432 0.81383 0.74491 0.44527 0.88280 0.90980 0.80502 -0.07267 -0.12628 0.19444 1.17430 0.81383 0.74869 0.46241 0.92842 0.88695 0.81229 -0.08501 -0.11461 0.22112 1.17439 0.81399 0.76154 0.54697 0.87670 0.95850 0.75809 0.21730 0.22397 0.23053 1.17432 0.81390 0.76015 0.31268 0.82501 0.94348 0.82551 -0.01600 -0.04576 0.19198 1.17424 0.81420 0.72030 0.68490 0.94638 0.84968 0.88406 0.18558 0.11657 0.13425 1.17437 0.81402 0.74952 0.56125 0.91162 0.93132 0.77115 0.06471 0.19079 0.24839 1.17432 0.81414 0.74447 0.53443 0.91061 0.91859 0.80427 0.03767 0.17264 0.26059 1.17428 0.81434 0.72715 0.68506 0.92858 0.89204 0.87431 0.25062 0.19401 0.16234 1.17439 0.81416 0.75123 0.52538 0.93149 0.89604 0.78098 0.14980 -0.01306 0.24729 1.17442 0.81417 0.75407 0.53110 0.91723 0.91110 0.77137 0.05062 0.05438 0.24222 0.51484 0.27260 0.51313 0.28024 0.50977 0.26429 0.51280 0.26423 0.51486 0.27201 0.51305 0.27976 0.51056 0.26525 0.51251 0.26347 0.51746 0.26611 0.51786 0.23215 0.49530 0.20000 0.51503 0.28862 0.51002 0.25087 0.51602 0.24861 0.51539 0.25640 0.50894 0.24312 0.51229 0.28018 0.51151 0.27471 0.51638 0.26440 0.51624 0.26446 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 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.504995 -0.037635 -0.414908 -0.535157 -0.413703 0.302819 -0.536253 0.295343 0.188463 -0.429151 0.017877 0.228557 0.151605 -0.561980 0.214724 -0.510156 -0.417136 -0.371734 -0.702740 -0.257706 -0.220679 0.212565 0.206626 0.225931 0.222970 0.213134 0.207191 0.224190 0.224024 0.216433 0.249992 0.304699 0.196352 0.239105 0.235366 0.228213 0.247937 0.207532 0.213779 0.219212 0.219296 0.00000 -1.53921380e+00 -1.06310145e+00 7.44276952e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9123 -2.7021 0.1892 4.7585 -108.0994 -114.4367 -129.2498 1.1734 -0.0973 -3.1522 9.1626 2.8252 -11.9878 1.1734 -0.0973 -3.1522 -31.1821 -35.5597 11.6033 11.6527 -2.5891 1.1872 -9.1823 -2.9481 5.3532 -12.6176 -8698.9154 -1851.0218 -255.6145 -105.9070 -34.0070 -132.9384 -32.7105 1.6187 1.2071 -1766.7404 -1688.5683 -374.3662 -25.5532 12.8673 -11.6893 0 -844.4062364 4.368E-9 3.348E-5 6.8121607,2.1004958,-8.9126566,0.8723913,-0.0723441,-2.3435739 C01 [X(C19H20N2)] -1.5392138 -1.0631014 0.0744277 @ 0.000003327 0.000081436 0.000053141 0.000025200 0.000034412 0.000006321 -0.000003824 -0.000020858 0.000018246 0.000000184 -0.000020891 -0.000007050 -0.000019506 0.000004685 -0.000020276 0.000032537 -0.000029400 -0.000004213 -0.000032857 0.000034350 0.000026588 0.000048442 0.000029353 -0.000002577 -0.000076473 -0.000095339 0.000110559 -0.000049936 0.000011576 0.000006629 0.000043388 -0.000008051 -0.000027280 0.000116094 0.000041154 -0.000120971 -0.000037955 0.000048968 0.000031457 -0.000054667 -0.000036402 -0.000010402 0.000022323 -0.000092050 -0.000060157 -0.000009619 -0.000022282 -0.000025410 -0.000052346 0.000024697 0.000011490 -0.000084847 0.000021305 0.000012747 -0.000012529 0.000001640 0.000035165 0.000011747 -0.000070193 0.000017582 0.000070572 0.000054752 -0.000011124 -0.000000286 0.000006460 0.000001906 0.000001343 0.000010539 -0.000002621 0.000000891 0.000004059 0.000004445 0.000002819 0.000009919 0.000006248 0.000004660 -0.000006495 0.000001972 0.000007680 -0.000007350 0.000005677 0.000002418 -0.000010053 -0.000008573 0.000009760 -0.000009456 -0.000003579 0.000007853 -0.000001610 -0.000004738 0.000002988 0.000001976 0.000001409 0.000004546 -0.000001896 -0.000028735 0.000009621 0.000014389 0.000019013 -0.000007193 -0.000001615 0.000010031 0.000015114 -0.000006913 -0.000002026 0.000018502 0.000000679 0.000003389 0.000004179 0.000000610 -0.000010824 -0.000001034 -0.000004250 -0.000022297 -0.000003574 0.000000020 -0.000008079 -0.000005310 0.000016483 -0.000010081 -0.000014234 -0.000008355 0.000006997 256.2166999999999 AuxInfo=1/0/N:19,16,3,5,20,21,4,7,17,18,10,14,6,8,12,13,15,11,9,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:41NN2CCCC3CC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1;s6;s2s9s10;s9;s12;s2s8;s1s13;s12;s13;s15;s16;s17;s18s20;s3;s3;s4;s4;s5;s5;s7;s7;s10;s14;s1;s16;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000275185 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.2166999999999 0 1 AuxInfo=1/0/N:19,16,3,5,20,21,4,7,17,18,10,14,6,8,12,13,15,11,9,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:41NN2CCCC3CC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1;s6;s2s9s10;s9;s12;s2s8;s1s13;s12;s13;s15;s16;s17;s18s20;s3;s3;s4;s4;s5;s5;s7;s7;s10;s14;s1;s16;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14767.inp" -scrdir="/scratch/" chk=000275185-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 000275185 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 14 14 12 12 12 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 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000173 0.000039 0.024364 0.006439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.775254e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1534.2490326170 250 584 250 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 41 41 41 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 0 256.2166999999999 AuxInfo=1/0/N:19,16,3,5,20,21,4,7,17,18,10,14,6,8,12,13,15,11,9,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:41NN2CCCC3CC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1;s6;s2s9s10;s9;s12;s2s8;s1s13;s12;s13;s15;s16;s17;s18s20;s3;s3;s4;s4;s5;s5;s7;s7;s10;s14;s1;s16;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.716676 0.000000 6.714149 5.206646 0.000000 5.319951 4.380995 1.545998 0.000000 7.272157 5.001566 1.545579 2.541175 0.000000 4.359645 2.856932 2.561778 1.524814 2.914789 0.000000 6.662605 3.836712 2.536002 3.029141 1.545738 2.579633 0.000000 5.161725 2.465639 2.906853 2.571123 2.551983 1.423597 1.522813 0.000000 1.418242 2.432968 6.350326 5.076914 6.623130 3.820396 5.803688 4.284236 0.000000 2.958152 2.437252 3.866568 2.550544 4.318569 1.412898 3.852327 2.433348 2.526842 0.000000 2.503260 1.380581 5.017103 3.865654 5.183379 2.468665 4.338842 2.818112 1.466794 1.423454 0.000000 2.296821 3.053888 7.626857 6.399485 7.740780 5.070549 6.787687 5.305521 1.409572 3.860505 2.617233 0.000000 2.278864 4.423736 8.616077 7.284076 8.904121 6.099512 8.053942 6.543240 2.294212 4.759575 3.742098 1.450627 0.000000 4.829275 1.357532 4.320552 3.843904 3.858363 2.425348 2.556362 1.418575 3.671948 2.737891 2.342678 4.404889 5.764843 0.000000 1.394114 4.717756 8.106553 6.701227 8.632544 5.728234 7.967440 6.452119 2.299646 4.323247 3.682671 2.338778 1.440413 5.956980 0.000000 3.771325 3.100656 8.169176 7.103417 8.003013 5.657421 6.878814 5.525343 2.628053 4.691105 3.309883 1.508990 2.624597 4.352091 3.796362 0.000000 3.615599 5.679945 10.033572 8.696988 10.287948 7.509037 9.399717 7.901078 3.699986 6.175326 5.126306 2.634782 1.421524 7.034959 2.465014 3.291782 0.000000 2.549572 6.103398 9.104296 7.665537 9.773162 6.862308 9.210025 7.711118 3.686206 5.463006 5.009327 3.689750 2.500133 7.312189 1.412432 5.078462 2.885539 0.000000 4.593623 3.497473 8.659691 7.762169 8.454061 6.261062 7.157202 5.920679 3.494022 5.431143 4.012641 2.547044 3.465876 4.619852 4.601516 1.553106 3.943141 5.806983 0.000000 4.172262 6.855698 10.846861 9.449584 11.252505 8.393290 10.462707 8.945679 4.663419 7.004888 6.129534 3.850034 2.437382 8.198830 2.800360 4.682325 1.407581 2.473038 5.273379 0.000000 3.761229 7.032701 10.432819 8.996422 11.022702 8.114139 10.378327 8.862673 4.657086 6.705074 6.080730 4.256358 2.833112 8.317306 2.411297 5.414519 2.468779 1.409882 6.065231 1.428112 0.000000 7.475639 6.241294 1.106025 2.182017 2.194688 3.499485 3.502644 3.966465 7.232264 4.709604 5.956628 8.537512 9.459107 5.384337 8.858950 9.139684 10.874252 9.771401 9.701497 11.621941 11.126279 0.000000 6.847824 5.354459 1.108510 2.186907 2.176874 2.930074 2.748525 3.156239 6.518558 4.151142 5.212750 7.803891 8.771272 4.474449 8.234947 8.366511 10.188255 9.207185 8.680269 10.981001 10.542813 1.780414 0.000000 5.570940 4.821694 2.176022 1.110206 2.887825 2.149372 3.594881 3.163028 5.361066 2.935930 4.240897 6.629616 7.474051 4.354080 6.896966 7.325909 8.852594 7.826184 8.168192 9.583470 9.130679 2.433901 3.085786 0.000000 5.094058 4.872577 2.194256 1.107067 3.501479 2.165829 3.960395 3.393065 5.134792 2.735297 4.123077 6.525919 7.231450 4.545254 6.455173 7.421799 8.636388 7.266712 8.059057 9.249068 8.646223 2.578855 2.470027 1.771561 0.000000 8.330873 5.938323 2.193406 3.505728 1.106091 3.976910 2.184494 3.495139 7.670119 5.388199 6.219033 8.768351 9.955094 4.711847 9.695092 8.967179 11.335861 10.833343 9.326317 12.314872 12.088554 2.504756 2.545740 3.846784 4.356446 0.000000 7.373772 5.176760 2.179126 2.757000 1.108460 3.153244 2.186686 2.908738 6.708006 4.447905 5.312177 7.773070 8.932103 4.114618 8.698509 7.999338 10.288170 9.841380 8.619430 11.260723 11.061198 2.550608 3.091193 2.664054 3.809484 1.781036 0.000000 7.041118 4.226518 2.871667 3.580087 2.173900 3.168172 1.110418 2.156180 6.215175 4.373365 4.789397 7.195395 8.441932 2.975311 8.337899 7.286987 9.780734 9.557533 7.348825 10.829135 10.729275 3.833759 2.640472 4.352067 4.320007 2.438751 3.085614 0.000000 7.253291 4.063192 3.499847 3.969649 2.195465 3.404003 1.107202 2.164397 6.243320 4.550489 4.809888 7.059842 8.408763 2.725849 8.490826 6.923068 9.693417 9.795461 7.180194 10.842862 10.887690 4.357758 3.799528 4.350043 4.968161 2.577972 2.477273 1.771422 0.000000 2.661581 3.426621 4.223493 2.735254 4.944139 2.165256 4.739391 3.425445 2.769046 1.097128 2.191922 4.140446 4.738353 3.833786 4.010136 5.215899 6.128185 4.951508 6.071179 6.766283 6.270944 4.881872 4.540978 2.941251 2.562802 6.009359 5.008401 5.259611 5.499084 0.000000 5.761645 2.078943 4.966710 4.742644 4.225941 3.427317 2.758887 2.180043 4.511536 3.835808 3.316269 5.012176 6.428796 1.098514 6.793338 4.645154 7.601681 8.175402 4.686172 8.843497 9.092518 6.024226 5.069066 5.241322 5.510342 4.901199 4.496520 3.032330 2.545620 4.931162 0.000000 1.016950 4.095753 6.211023 4.803801 6.961193 4.074975 6.513130 5.078806 2.164627 2.744856 2.776184 3.269054 3.259333 5.013370 2.146463 4.703616 4.540520 2.909814 5.450207 4.926786 4.272179 6.895150 6.303181 5.096900 4.401619 8.000843 7.116584 6.852853 7.230296 2.174246 6.024596 0.000000 4.386835 4.131275 9.112389 7.995794 8.919690 6.591812 7.839593 6.499583 3.437238 5.583544 4.263550 2.144035 2.777587 5.344796 4.121570 1.108210 2.998014 5.247876 2.186201 4.385683 5.330133 10.049040 9.373024 8.116623 8.315517 9.895379 8.826504 8.307835 7.821887 6.006749 5.594051 5.375603 0.000000 4.134344 2.540690 7.548792 6.566533 7.227064 5.111764 6.103147 4.828603 2.813394 4.338100 3.020773 2.150092 3.465518 3.630487 4.451408 1.103179 4.271360 5.803343 2.166855 5.640198 6.280439 8.515539 7.828512 6.731944 7.031519 8.170812 7.153256 6.600289 6.040179 5.001110 3.850362 4.966441 1.787295 0.000000 4.470298 5.902967 10.581815 9.304095 10.692493 8.026234 9.708084 8.250692 4.261633 6.764562 5.585006 2.970710 2.191498 7.244725 3.466121 3.095634 1.095861 3.981364 3.615604 2.179262 3.463040 11.465400 10.750494 9.454681 9.346921 11.718341 10.669078 10.092398 9.887823 6.853474 7.672368 5.445291 2.521066 4.102581 0.000000 2.898530 6.602122 8.978569 7.537161 9.802148 6.929222 9.379298 7.924731 4.237748 5.579395 5.391799 4.532867 3.498148 7.709625 2.196453 5.989617 3.981446 1.095925 6.711142 3.468908 2.185190 9.555955 9.057271 7.693991 6.998918 10.846006 9.895382 9.705948 10.059709 4.897850 8.645485 2.873110 6.243208 6.629884 5.077254 0.000000 4.496753 2.877083 7.887940 7.102971 7.694103 5.600883 6.348012 5.170306 3.344258 4.909347 3.548971 2.828791 3.905871 3.881030 4.781005 2.184790 4.640598 6.040170 1.103485 5.906692 6.501460 8.956561 7.817232 7.624217 7.400693 8.520880 7.970599 6.429834 6.427457 5.650102 3.926523 5.211917 3.094686 2.477503 4.505397 6.825808 0.000000 5.641497 4.114467 9.285231 8.482722 8.914593 6.962071 7.554143 6.445201 4.477155 6.260075 4.849116 3.501033 4.412833 5.064736 5.632779 2.202329 4.710581 6.821419 1.106191 6.056913 6.979835 10.339797 9.330266 8.859726 8.878688 9.730553 9.043713 7.747238 7.421385 6.974838 4.906050 6.506136 2.504271 2.525759 4.168547 7.758667 1.791925 0.000000 4.675406 4.336844 9.376345 8.422002 9.299583 6.959739 8.028354 6.749010 3.846465 6.012643 4.628505 2.797194 3.265006 5.515478 4.416208 2.209746 3.466387 5.443155 1.105451 4.675592 5.528100 10.407914 9.331852 8.863164 8.596499 10.183880 9.511060 8.157096 8.136097 6.526063 5.654572 5.543462 2.577303 3.098298 3.119607 6.381574 1.793829 1.792388 0.000000 5.267034 7.819985 11.930758 10.535343 12.306676 9.463215 11.487309 9.975273 5.705258 8.081043 7.166545 4.783336 3.433919 9.172641 3.895825 5.417078 2.171961 3.453341 5.909635 1.095728 2.182120 12.710067 12.066122 10.653117 10.343435 13.367590 12.299147 11.851394 11.828547 7.854500 9.762741 6.017702 4.960080 6.404417 2.509658 4.358599 6.641761 6.573099 5.222501 0.000000 4.693813 8.088983 11.265256 9.815894 11.936081 9.026168 11.351279 9.843533 5.695256 7.622188 7.092342 5.350877 3.928846 9.356015 3.410125 6.500938 3.451358 2.169903 7.114252 2.184643 1.095954 11.907880 11.360810 9.932154 9.386134 12.999914 11.977005 11.690073 11.898940 7.098271 10.153567 5.066982 6.375027 7.372183 4.354973 2.511374 7.550063 8.014524 6.517452 2.497205 0.000000 C19H20N2 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 0 256.2166999999999 AuxInfo=1/0/N:19,16,3,5,20,21,4,7,17,18,10,14,6,8,12,13,15,11,9,2,1/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:41NN2CCCC3CC3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1;s6;s2s9s10;s9;s12;s2s8;s1s13;s12;s13;s15;s16;s17;s18s20;s3;s3;s4;s4;s5;s5;s7;s7;s10;s14;s1;s16;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7593782 0.1476314 0.1257116 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= 70626 LenC2= 11885 LenP2D= 37786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.22D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 240 240 240 240 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -844.056763210623 -844.183221849507 -0.126458638883 -844.326846152754 -0.143624303248 -843.774472824139 0.552373328615 -844.341011729209 -0.566538905070 -844.405339082675 -0.064327353466 -844.406170524909 -0.000831442234 -844.406208231672 -0.000037706762 -844.406232645445 -0.000024413774 -844.406233696396 -0.000001050950 -844.406232428327 0.000001268068 -844.406234275048 -0.000001846721 -844.406234266419 0.000000008629 -844.406234307696 -0.000000041277 -844.406234309761 -0.000000002065 -844.406234309927 -0.000000000166 -844.406234309924 0.000000000003 -844.406234309950 -0.000000000026 -844.406234310 18 8.399934288117e+02 -5.029371222762e+03 1.810722527024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129632. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 1.11D+03 2.41D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.93D+02 2.20D+00. 123 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 6.64D-01 1.04D-01. 123 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 2.15D-04 1.13D-03. 71 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.91D-08 1.34D-05. 7 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 4.12D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.54D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.16D-15 Solved reduced A of dimension 572 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.947 -14.175 222.474 -4.257 -5.881 114.900 706.588 -17.335 450.519 -17.804 -21.436 193.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3727.500S 2018-04-26T06:56:30.000+02:00 -14.03431 -13.99205 -9.94755 -9.93231 -9.93230 -9.92972 -9.92845 -9.91750 -9.91200 -9.90998 -9.90687 -9.90319 -9.90210 -9.90000 -9.89600 -9.89425 -9.89400 -9.89382 -9.89058 -9.87852 -9.86217 -0.89226 -0.86012 -0.77118 -0.75680 -0.72333 -0.71660 -0.69886 -0.67940 -0.66419 -0.65404 -0.63408 -0.59032 -0.57785 -0.56165 -0.55833 -0.53987 -0.52599 -0.50059 -0.48528 -0.47582 -0.45406 -0.44707 -0.42652 -0.41598 -0.40788 -0.39724 -0.39108 -0.38984 -0.37977 -0.37793 -0.37382 -0.36501 -0.36108 -0.35583 -0.35099 -0.34027 -0.33299 -0.32880 -0.31383 -0.30769 -0.30006 -0.29784 -0.29228 -0.28778 -0.28485 -0.28040 -0.27105 -0.24278 -0.24137 -0.22945 -0.19849 -0.18846 -0.16783 -0.06706 -0.05546 -0.01967 -0.00206 0.03713 0.05385 0.08050 0.09258 0.09634 0.10019 0.10311 0.10812 0.11038 0.11972 0.12375 0.13174 0.13769 0.13981 0.14300 0.14946 0.15305 0.15707 0.16350 0.16657 0.17791 0.17874 0.17904 0.18299 0.18498 0.19359 0.19789 0.20389 0.20690 0.21298 0.21628 0.22249 0.22818 0.23394 0.23880 0.24097 0.24776 0.25583 0.26270 0.26679 0.27279 0.27721 0.27992 0.28525 0.28899 0.29288 0.29520 0.30613 0.30875 0.31352 0.32404 0.33211 0.33437 0.33514 0.34584 0.34692 0.35631 0.36496 0.37261 0.37732 0.37960 0.38269 0.38890 0.39394 0.39902 0.40458 0.40753 0.40992 0.41890 0.42180 0.42605 0.42757 0.43895 0.43939 0.44695 0.45616 0.46678 0.47222 0.48142 0.48518 0.49370 0.50024 0.50297 0.52391 0.52828 0.54584 0.56484 0.57795 0.58337 0.59596 0.59730 0.60630 0.61423 0.62370 0.62966 0.63569 0.64251 0.65082 0.66849 0.69845 0.70992 0.72782 0.74327 0.76295 0.78962 0.80070 0.84880 0.86462 0.88198 0.89434 0.90566 0.90869 0.92523 0.93909 0.95078 0.95680 0.96634 0.97432 0.97883 0.98140 0.98973 1.03106 1.05302 1.06902 1.07907 1.09276 1.09818 1.10719 1.11306 1.11716 1.12815 1.12951 1.14181 1.15495 1.17048 1.17228 1.20053 1.20775 1.22320 1.23064 1.27278 1.28903 1.30495 1.33139 1.37353 1.41117 1.42358 1.44067 1.46989 1.49946 1.55443 22.30913 22.43784 22.50715 22.54281 22.56776 22.58682 22.59827 22.60739 22.62380 22.64844 22.66222 22.67120 22.68156 22.69594 22.70852 22.71993 22.77650 22.79402 22.83163 31.52863 31.57507 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 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.504975 -0.037594 -0.414849 -0.535126 -0.413814 0.302880 -0.536182 0.295213 0.188411 -0.429145 0.017871 0.228526 0.151724 -0.561989 0.214653 -0.510126 -0.417151 -0.371697 -0.702739 -0.257729 -0.220671 0.212562 0.206621 0.225919 0.222960 0.213144 0.207216 0.224196 0.224026 0.216425 0.249986 0.304696 0.196340 0.239103 0.235354 0.228209 0.247941 0.207530 0.213773 0.219216 0.219295 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N C C C C C C C C C C C C C C C C C C C -0.200279 -0.037594 0.004333 -0.086247 0.006546 0.302880 -0.087961 0.295213 0.188411 -0.212721 0.017871 0.228526 0.151724 -0.312003 0.214653 -0.074684 -0.181797 -0.143488 -0.033495 -0.038512 -0.001376 0.00000 -1.56732749e+00 -1.02113023e+00 7.43839384e-02 3.99946532e+02 -1.41752572e+01 2.22474103e+02 -4.25724529e+00 -5.88053995e+00 1.14900113e+02 -5.9849 -0.0005 0.0001 0.0006 3.2495 7.1506 29.5381 39.5876 63.1649 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4753 39.5782 63.1393 72.7317 92.9759 107.3133 126.3576 181.3880 194.8869 212.7019 231.8997 250.1899 269.7449 284.8740 300.6970 341.3337 383.1249 415.0354 424.0541 432.7941 456.0570 462.1532 484.8952 537.3893 548.6080 562.0797 576.5098 586.2335 613.7504 651.0715 684.0084 710.6364 739.0483 747.7534 757.8970 759.9459 770.5757 799.4612 819.9697 847.6194 849.3212 864.3565 877.2508 900.6596 909.5033 930.6273 937.5356 940.7643 958.7062 969.2009 985.8117 1009.6610 1038.0900 1064.2138 1083.7227 1091.0611 1092.6481 1122.9138 1133.1868 1152.0968 1161.8005 1167.5376 1176.0323 1224.5278 1232.1813 1239.9839 1247.4144 1260.6033 1267.2203 1286.7168 1295.1429 1312.7064 1318.0610 1326.4857 1335.8934 1343.4211 1345.7974 1355.9252 1368.0997 1377.7836 1415.1460 1424.9207 1448.7573 1456.3344 1459.0374 1464.1416 1470.4529 1471.3260 1475.5892 1476.0133 1484.9096 1489.4488 1539.0193 1571.5027 1584.5262 1588.0081 1627.7718 2958.3175 2963.1650 2977.2337 2981.0556 2982.5713 2983.5042 3020.6641 3023.3608 3044.4051 3051.8405 3057.1791 3074.5199 3094.0771 3098.8689 3112.9716 3121.8830 3129.7045 3143.5424 3161.2203 3612.3858 3.6335 4.2390 3.1123 3.6146 2.9828 3.2966 3.5727 3.2773 1.3845 3.8374 3.3522 4.0450 3.5339 2.0537 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