Gaussian 09 GINC-KIMIK2023 CBGUSER 000206952 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.2059999999999 0 1 AuxInfo=1/0/N:19,20,12,18,15,17,16,14,10,13,11,9,7,8,3,4,6,5,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:40NNC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s2s3;s6;s3s8;s4;s5;s1;s6;s8;s10;s11s15;s13;s14s17;s2;s2;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31975.inp" -scrdir="/scratch/" chk=000206952.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 000206952 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 14 14 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 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 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 (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 1 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 20 20 20 5 6 12 7 19 20 4 7 9 5 10 11 8 13 21 22 9 14 23 15 24 16 25 26 27 28 17 29 18 30 16 31 32 18 33 34 35 36 37 38 39 40 1.4527 1.4503 1.488 1.5022 1.4927 1.4948 1.4765 1.5179 1.3465 1.4179 1.4041 1.4055 1.4188 1.405 1.1132 1.1157 1.4654 1.4037 1.0943 1.3968 1.0908 1.3958 1.0872 1.1039 1.1039 1.1007 1.3965 1.0875 1.3968 1.0896 1.3965 1.0875 1.0888 1.3968 1.0887 1.0876 1.1065 1.0986 1.1006 1.1011 1.1024 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 7 7 19 4 4 7 3 3 5 1 1 4 1 1 8 2 2 2 3 3 21 6 6 9 3 3 8 4 4 15 5 5 16 1 1 1 26 26 27 6 6 17 8 8 18 10 10 16 11 11 15 13 13 18 14 14 17 2 2 2 35 35 36 2 2 2 38 38 39 1 1 1 2 2 2 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 6 12 12 19 20 20 7 9 9 5 10 10 4 11 11 8 13 13 3 21 22 21 22 22 9 14 14 8 23 23 15 24 24 16 25 25 26 27 28 27 28 28 17 29 29 18 30 30 16 31 31 15 32 32 18 33 33 17 34 34 35 36 37 36 37 37 38 39 40 39 40 40 112.1568 115.4318 115.5529 111.1313 109.5829 110.2396 117.0518 124.2168 118.7107 121.7378 119.8677 118.3864 117.8387 121.91 120.2245 117.4383 122.5445 119.9752 111.3563 112.6218 107.3559 110.3186 108.7284 106.2128 122.1208 118.7608 119.0698 126.295 120.0843 113.6159 121.2317 119.4219 119.3383 120.1486 120.5409 119.3094 108.4924 108.5272 115.1463 107.3751 108.5611 108.4772 120.143 120.5633 119.2923 120.9898 119.4342 119.576 119.8694 119.9076 120.2214 120.1372 119.7561 120.1063 120.2589 119.6859 120.0544 119.8682 119.9579 120.1738 108.9044 115.0762 108.874 108.0004 106.9785 108.7116 109.2197 108.5679 115.1601 106.8904 108.5444 108.1472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 12 5 5 12 12 5 5 5 6 6 6 19 19 19 20 20 20 7 7 7 20 20 20 7 7 7 19 19 19 7 7 9 9 4 4 4 9 9 9 4 4 7 7 3 3 10 10 3 3 5 5 1 1 4 4 1 1 13 13 1 1 8 8 6 6 14 14 6 6 9 9 4 4 24 24 5 5 25 25 6 6 29 29 8 8 30 30 10 10 31 31 13 13 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 5 5 5 5 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 19 19 19 19 19 19 20 20 20 20 20 20 4 4 4 4 7 7 7 7 7 7 9 9 9 9 5 5 5 5 10 10 10 10 11 11 11 11 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 4 11 4 11 8 13 8 13 26 27 28 26 27 28 3 21 22 3 21 22 35 36 37 35 36 37 38 39 40 38 39 40 5 10 5 10 2 21 22 2 21 22 8 23 8 23 1 11 1 11 15 24 15 24 16 25 16 25 9 14 9 14 17 29 17 29 3 23 3 23 18 30 18 30 16 31 16 31 15 32 15 32 18 33 18 33 17 34 17 34 11 32 11 32 14 34 14 34 71.9464 -109.9353 -152.8719 25.2464 -70.0825 112.2788 154.7933 -22.8454 170.7408 54.37 -67.4033 -55.6106 -171.9814 66.2453 -58.6627 65.8687 -177.5709 179.254 -56.2146 60.3459 60.1451 -61.2462 176.4584 -178.1538 60.4548 -61.8406 -60.5952 -176.8073 61.8077 176.7899 60.5778 -60.8072 140.6529 -38.2935 -41.0288 140.0249 -48.8545 -174.6714 69.2302 132.731 6.9141 -109.1844 2.2207 -178.6373 -179.4869 -0.3449 -0.8522 -179.0035 178.1092 -0.0422 179.017 0.0594 0.0356 -178.922 -177.7796 2.604 0.2947 -179.3217 -0.6908 -178.1278 177.0113 -0.4257 177.5418 -2.8914 -0.0389 179.5279 39.2462 -139.9436 -143.3245 37.4858 0.3489 -179.6139 -177.1676 2.8696 -0.2803 -179.8145 178.6782 -0.856 -0.5405 179.668 179.0806 -0.7109 0.5916 -179.7444 -178.9807 0.6833 0.1956 -179.909 -179.8416 0.0538 0.5321 -179.6771 -179.9352 -0.1444 -0.6705 179.4343 179.6667 -0.2285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11794 LenP2D= 38289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.84D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00438 0.00466 0.00518 0.00538 0.00606 0.00857 0.01309 0.01490 0.01577 0.01631 0.01713 0.01741 0.01769 0.01800 0.02017 0.02073 0.02074 0.02079 0.02084 0.02086 0.02118 0.02126 0.02130 0.02132 0.02134 0.02138 0.02142 0.02328 0.02423 0.04734 0.06324 0.06770 0.06812 0.06904 0.07131 0.07288 0.07442 0.10210 0.13461 0.14668 0.15953 0.15995 0.15996 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16019 0.16078 0.16164 0.16445 0.18104 0.19276 0.19503 0.19673 0.21988 0.22002 0.22583 0.22596 0.23174 0.23273 0.23746 0.24224 0.24562 0.24896 0.27196 0.28285 0.31113 0.32140 0.32323 0.32822 0.33033 0.33249 0.33264 0.33442 0.33558 0.33580 0.33611 0.33659 0.33747 0.33789 0.34193 0.34265 0.34347 0.34739 0.34876 0.34955 0.34995 0.35091 0.35097 0.35125 0.35178 0.36540 0.37113 0.37588 0.38981 0.40358 0.41383 0.42480 0.43989 0.44167 0.45364 0.45614 0.45710 0.46094 0.46210 0.49516 0.54770 RFO step: Lambda=-3.83691474D-07. 1 2 3 0.00134900 0.00000171 0.00000000 0.00000695 0.00000687 0.00000687 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 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 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 2.72919 2.71206 2.78600 2.79667 2.78608 2.78428 2.80768 2.89399 2.59522 2.70938 2.68977 2.68340 2.70587 2.68342 2.11841 2.09883 2.77653 2.68738 2.07943 2.66283 2.06437 2.66531 2.06797 2.08565 2.08445 2.10361 2.66872 2.06783 2.66431 2.07321 2.66650 2.06931 2.07089 2.66896 2.07088 2.06914 2.08474 2.11742 2.08746 2.08966 2.08764 2.11820 2.08671 2.04114 2.04248 1.97615 1.95699 1.96814 2.06090 2.17720 2.04049 2.14867 2.07989 2.05448 2.12483 2.07004 2.08669 2.10036 2.09944 2.08096 1.98763 1.94980 1.86879 1.88211 1.91986 1.85099 2.14942 2.06730 2.06395 2.26715 2.02802 1.98612 2.13649 2.07153 2.07471 2.11983 2.08367 2.07968 1.89830 1.89893 2.00418 1.89669 1.88167 1.88170 2.11547 2.08859 2.07913 2.13067 2.06362 2.08880 2.08295 2.09564 2.10447 2.08584 2.09163 2.10570 2.09400 2.08817 2.10101 2.07791 2.10035 2.10482 1.91535 1.97466 1.91007 1.88309 1.89029 1.88838 1.91759 1.91379 1.98193 1.88529 1.88130 1.88116 1.09291 -2.11030 -2.55540 0.52457 -1.03225 2.18470 2.61645 -0.44979 2.82826 0.76494 -1.34524 -0.80704 -2.87036 1.30264 -1.02569 1.11189 3.13129 3.00636 -1.13924 0.88016 0.98877 -1.11529 3.06082 -3.04901 1.13011 -0.97696 -0.98296 -3.05250 1.12532 3.04491 0.97537 -1.13000 2.70155 -0.42086 -0.54638 2.61440 -0.93582 -3.11014 1.16189 2.30373 0.12941 -1.88174 0.02301 -3.04760 3.05940 -0.01121 -0.05738 -3.13678 3.06529 -0.01411 3.13770 0.02913 0.01426 -3.09432 -3.07092 0.07109 0.01043 -3.13074 -0.00299 -3.06704 3.06404 -0.00001 3.06859 -0.07100 0.00152 -3.13807 0.55419 -2.65701 -2.66480 0.40718 -0.00701 3.12059 -3.07491 0.05269 -0.01008 -3.13515 3.09844 -0.02664 -0.00600 3.13163 3.13518 -0.01038 0.00381 -3.13370 -3.13977 0.00590 0.01233 3.13781 -3.11507 0.01041 0.00559 -3.13200 3.13058 -0.00702 -0.01055 -3.13598 3.12694 0.00150 0.00008 0.00000 0.00005 0.00009 0.00012 0.00017 -0.00007 -0.00001 0.00004 0.00001 -0.00007 0.00005 -0.00002 0.00004 0.00001 -0.00006 -0.00001 -0.00003 0.00000 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00005 -0.00003 -0.00002 -0.00004 0.00005 0.00000 0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00004 -0.00002 0.00006 0.00002 -0.00008 0.00006 -0.00003 0.00009 -0.00006 -0.00002 0.00005 -0.00004 0.00005 -0.00004 -0.00005 -0.00002 0.00004 0.00003 0.00000 0.00003 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00006 -0.00002 0.00004 0.00002 0.00003 -0.00001 -0.00001 -0.00005 0.00002 0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00000 0.00002 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0.00004 0.00045 0.00057 0.00011 -0.00010 0.00016 -0.00005 0.00011 0.00016 -0.00015 -0.00010 -0.00016 -0.00014 0.00013 0.00014 0.00010 0.00015 -0.00002 0.00002 -0.00025 -0.00030 -0.00004 -0.00009 0.00002 -0.00002 0.00001 -0.00004 0.00026 0.00007 0.00026 0.00054 0.00049 0.00070 -0.00006 0.00002 -0.00006 0.00002 -0.00016 0.00008 -0.00008 0.00008 -0.00007 -0.00015 0.00014 -0.00008 -0.00002 0.00001 0.00007 0.00006 -0.00006 -0.00006 -0.00007 -0.00007 0.00005 -0.00005 0.00003 0.00003 -0.00002 0.00002 0.00003 0.00000 0.00003 0.00002 -0.00008 -0.00001 -0.00005 -0.00007 -0.00008 -0.00003 -0.00008 -0.00002 -0.00017 -0.00054 -0.00090 -0.00078 -0.00013 -0.00018 0.00022 -0.00008 -0.00014 0.00022 -0.00019 0.00040 -0.00018 -0.00017 0.00028 -0.00010 0.00011 -0.00051 -0.00028 -0.00004 0.00042 0.00033 -0.00006 0.00012 -0.00010 -0.00011 0.00026 -0.00019 -0.00007 0.00000 0.00007 0.00001 0.00016 -0.00017 -0.00025 -0.00017 -0.00013 0.00009 0.00020 0.00028 0.00000 0.00011 -0.00011 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00005 0.00005 -0.00002 -0.00002 0.00004 -0.00003 -0.00001 -0.00007 0.00002 0.00005 -0.00011 -0.00034 -0.00018 0.00036 0.00004 0.00026 -0.00013 -0.00013 -0.00038 0.00006 0.00033 0.00028 0.00030 0.00075 -0.00032 0.00013 0.00014 -0.00010 0.00072 0.00048 -0.00034 -0.00021 -0.00036 -0.00093 -0.00079 -0.00094 0.00063 0.00026 0.00022 0.00297 0.00260 0.00257 0.00146 0.00131 0.00133 -0.00096 -0.00111 -0.00109 -0.00143 -0.00134 -0.00134 0.00078 0.00087 0.00086 0.00007 0.00022 -0.00101 -0.00086 -0.00079 -0.00018 -0.00077 0.00023 0.00084 0.00025 0.00036 0.00117 -0.00072 0.00008 0.00046 0.00000 0.00032 -0.00015 -0.00005 -0.00015 0.00009 -0.00001 -0.00039 -0.00015 0.00004 0.00028 -0.00099 -0.00039 -0.00074 -0.00014 0.00046 0.00019 0.00023 -0.00004 0.00088 0.00011 0.00029 -0.00048 -0.00002 0.00012 0.00055 0.00069 0.00008 -0.00009 0.00018 0.00001 0.00013 0.00016 -0.00011 -0.00008 -0.00016 -0.00012 0.00011 0.00014 0.00009 0.00010 -0.00005 -0.00003 -0.00019 -0.00022 -0.00002 -0.00005 0.00000 -0.00002 -0.00004 -0.00005 2.72945 2.71213 2.78627 2.79721 2.78658 2.78498 2.80762 2.89401 2.59516 2.70940 2.68962 2.68348 2.70579 2.68350 2.11833 2.09868 2.77668 2.68730 2.07941 2.66284 2.06444 2.66537 2.06791 2.08559 2.08438 2.10355 2.66877 2.06779 2.66434 2.07324 2.66648 2.06933 2.07092 2.66896 2.07091 2.06916 2.08466 2.11741 2.08741 2.08959 2.08755 2.11817 2.08662 2.04111 2.04231 1.97561 1.95609 1.96736 2.06076 2.17702 2.04071 2.14859 2.07975 2.05470 2.12464 2.07044 2.08651 2.10019 2.09973 2.08086 1.98774 1.94930 1.86852 1.88206 1.92028 1.85132 2.14936 2.06742 2.06385 2.26703 2.02828 1.98594 2.13642 2.07153 2.07478 2.11983 2.08384 2.07951 1.89806 1.89876 2.00405 1.89678 1.88187 1.88198 2.11547 2.08870 2.07901 2.13068 2.06364 2.08878 2.08293 2.09562 2.10452 2.08589 2.09161 2.10568 2.09404 2.08814 2.10100 2.07784 2.10037 2.10487 1.91524 1.97431 1.90988 1.88346 1.89033 1.88864 1.91747 1.91366 1.98155 1.88535 1.88163 1.88144 1.09321 -2.10955 -2.55572 0.52470 -1.03211 2.18460 2.61717 -0.44931 2.82791 0.76473 -1.34560 -0.80797 -2.87115 1.30170 -1.02506 1.11215 3.13151 3.00933 -1.13664 0.88272 0.99024 -1.11399 3.06215 -3.04996 1.12900 -0.97805 -0.98439 -3.05384 1.12397 3.04569 0.97623 -1.12914 2.70162 -0.42064 -0.54739 2.61353 -0.93661 -3.11032 1.16112 2.30396 0.13025 -1.88149 0.02338 -3.04643 3.05868 -0.01113 -0.05692 -3.13679 3.06560 -0.01426 3.13765 0.02898 0.01435 -3.09432 -3.07131 0.07094 0.01048 -3.13046 -0.00398 -3.06743 3.06330 -0.00014 3.06905 -0.07081 0.00175 -3.13811 0.55507 -2.65690 -2.66452 0.40670 -0.00703 3.12070 -3.07435 0.05338 -0.01000 -3.13524 3.09862 -0.02662 -0.00587 3.13179 3.13507 -0.01045 0.00366 -3.13382 -3.13966 0.00605 0.01241 3.13791 -3.11512 0.01038 0.00540 -3.13223 3.13056 -0.00707 -0.01055 -3.13600 3.12690 0.00145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000028 0.007703 0.001349 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.484778e-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 1 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 20 20 20 5 6 12 7 19 20 4 7 9 5 10 11 8 13 21 22 9 14 23 15 24 16 25 26 27 28 17 29 18 30 16 31 32 18 33 34 35 36 37 38 39 40 1.4442 1.4352 1.4743 1.4799 1.4743 1.4734 1.4858 1.5314 1.3733 1.4337 1.4234 1.42 1.4319 1.42 1.121 1.1107 1.4693 1.4221 1.1004 1.4091 1.0924 1.4104 1.0943 1.1037 1.103 1.1132 1.4122 1.0943 1.4099 1.0971 1.4111 1.095 1.0959 1.4124 1.0959 1.0949 1.1032 1.1205 1.1046 1.1058 1.1047 1.1209 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 6 7 7 19 4 4 7 3 3 5 1 1 4 1 1 8 2 2 2 3 3 21 6 6 9 3 3 8 4 4 15 5 5 16 1 1 1 26 26 27 6 6 17 8 8 18 10 10 16 11 11 15 13 13 18 14 14 17 2 2 2 35 35 36 2 2 2 38 38 39 1 1 1 2 2 2 3 3 3 4 4 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 6 12 12 19 20 20 7 9 9 5 10 10 4 11 11 8 13 13 3 21 22 21 22 22 9 14 14 8 23 23 15 24 24 16 25 25 26 27 28 27 28 28 17 29 29 18 30 30 16 31 31 15 32 32 18 33 33 17 34 34 35 36 37 36 37 37 38 39 40 39 40 40 119.5594 116.9485 117.0254 113.2249 112.1272 112.7659 118.0808 124.7444 116.9114 123.1096 119.1688 117.713 121.7439 118.6043 119.5584 120.3418 120.2891 119.2301 113.8827 111.7154 107.0741 107.8369 109.9998 106.0537 123.1529 118.4477 118.2554 129.898 116.1968 113.7966 122.4116 118.6897 118.8722 121.4571 119.3857 119.1572 108.7648 108.8005 114.8311 108.6723 107.8119 107.8137 121.2075 119.6673 119.1251 122.0786 118.2369 119.6797 119.3441 120.0716 120.5775 119.5099 119.8418 120.648 119.9773 119.6434 120.3789 119.0553 120.341 120.5972 109.7416 113.1395 109.4389 107.8933 108.3055 108.1962 109.87 109.6522 113.556 108.0193 107.7904 107.7828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 6 6 12 12 5 5 12 12 5 5 5 6 6 6 19 19 19 20 20 20 7 7 7 20 20 20 7 7 7 19 19 19 7 7 9 9 4 4 4 9 9 9 4 4 7 7 3 3 10 10 3 3 5 5 1 1 4 4 1 1 13 13 1 1 8 8 6 6 14 14 6 6 9 9 4 4 24 24 5 5 25 25 6 6 29 29 8 8 30 30 10 10 31 31 13 13 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 5 5 5 5 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 19 19 19 19 19 19 20 20 20 20 20 20 4 4 4 4 7 7 7 7 7 7 9 9 9 9 5 5 5 5 10 10 10 10 11 11 11 11 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 4 11 4 11 8 13 8 13 26 27 28 26 27 28 3 21 22 3 21 22 35 36 37 35 36 37 38 39 40 38 39 40 5 10 5 10 2 21 22 2 21 22 8 23 8 23 1 11 1 11 15 24 15 24 16 25 16 25 9 14 9 14 17 29 17 29 3 23 3 23 18 30 18 30 16 31 16 31 15 32 15 32 18 33 18 33 17 34 17 34 11 32 11 32 14 34 14 62.6192 -120.9113 -146.4138 30.0556 -59.1433 125.1742 149.9114 -25.7711 162.0472 43.828 -77.0768 -46.2402 -164.4594 74.6358 -58.7679 63.7064 179.4097 172.2518 -65.2738 50.4294 56.6525 -63.9017 175.3719 -174.6952 64.7506 -55.9758 -56.3195 -174.8955 64.4759 174.4605 55.8845 -64.7441 154.7873 -24.1136 -31.3052 149.794 -53.6184 -178.198 66.5714 131.9942 7.4146 -107.816 1.3186 -174.6145 175.2907 -0.6424 -3.2879 -179.7244 175.628 -0.8085 179.7769 1.6689 0.8168 -177.2912 -175.9506 4.0733 0.5979 -179.3782 -0.1712 -175.7283 175.5567 -0.0003 175.8175 -4.068 0.0873 -179.7983 31.7529 -152.2352 -152.682 23.3299 -0.4016 178.7964 -176.1792 3.0189 -0.5773 -179.6308 177.5274 -1.5261 -0.3435 179.4292 179.6326 -0.5946 0.2184 -179.5479 -179.8955 0.3382 0.7063 179.7831 -178.4805 0.5963 0.3203 -179.4506 179.3689 -0.402 -0.6043 -179.6786 179.1603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.2059999999999 AuxInfo=1/0/N:19,20,12,18,15,17,16,14,10,13,11,9,7,8,3,4,6,5,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:40NNC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s2s3;s6;s3s8;s4;s5;s1;s6;s8;s10;s11s15;s13;s14s17;s2;s2;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.477223 0.000000 2.873166 2.494282 0.000000 2.458537 2.958694 1.476542 0.000000 1.452707 3.967909 2.528444 1.417859 0.000000 1.450345 5.254789 3.114930 3.068816 2.408958 0.000000 4.209420 1.502236 1.517884 2.553966 3.779747 4.583073 0.000000 2.452092 4.876012 2.509225 3.044795 3.045395 1.418768 3.869538 0.000000 2.866648 3.598315 1.346450 2.495799 3.089604 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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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15928 0.83088 0.81724 0.82357 0.97851 1.12114 0.94299 0.11175 0.30374 0.13055 1.15956 0.83074 0.84549 0.75546 0.90327 1.16283 0.89701 0.08269 0.37240 0.06273 1.17436 0.81379 0.75442 0.38988 0.92965 0.89863 0.76826 -0.09130 -0.26039 0.22316 1.17430 0.81371 0.75250 0.45899 0.86646 0.90551 0.85531 -0.01658 -0.11507 0.04456 1.17440 0.81368 0.75995 0.39896 0.81367 0.92921 0.82530 0.08931 -0.07722 0.12483 1.17440 0.81373 0.76110 0.38865 0.87024 0.86789 0.82807 -0.03039 0.03739 0.13443 1.17434 0.81407 0.72808 0.70694 0.86000 0.90339 0.87049 0.12597 0.21920 0.15544 1.17431 0.81380 0.75663 0.41153 0.91908 0.86093 0.84557 -0.07688 -0.08406 0.04950 1.17433 0.81386 0.74641 0.58464 0.92320 0.93135 0.77994 0.11189 0.22437 0.27248 1.17436 0.81393 0.75498 0.54171 0.85744 0.93609 0.83202 0.16299 0.06922 0.21262 1.17430 0.81398 0.74859 0.52717 0.87329 0.91696 0.85682 0.15319 0.08186 0.17053 1.17426 0.81433 0.73369 0.71508 0.95034 0.90919 0.82509 0.25290 0.18653 0.13910 1.17431 0.81400 0.74948 0.52404 0.91264 0.88217 0.85058 0.01747 0.19685 0.19698 1.17436 0.81400 0.75236 0.54177 0.91659 0.88467 0.82780 0.05295 0.22998 0.21571 1.17435 0.81411 0.75151 0.52243 0.86853 0.92259 0.84184 0.18856 0.00575 0.18879 1.17438 0.81408 0.75376 0.53488 0.85330 0.94220 0.82777 0.09796 0.13793 0.11865 1.17438 0.81409 0.75389 0.53084 0.93201 0.87010 0.82136 0.13600 0.08610 0.13153 1.17436 0.81412 0.75184 0.52305 0.92575 0.87308 0.83187 0.10029 0.08413 0.18605 1.17428 0.81430 0.73223 0.70188 0.93559 0.94205 0.80556 0.21456 0.22163 0.10463 1.17429 0.81430 0.73570 0.68017 0.83907 0.89308 0.94725 0.13298 0.18203 0.22732 0.51400 0.27855 0.51285 0.27504 0.51840 0.24387 0.52016 0.24898 0.51989 0.24623 0.51136 0.24156 0.51122 0.24251 0.51773 0.28256 0.51966 0.24530 0.52005 0.23521 0.52012 0.25087 0.51977 0.25335 0.51961 0.25271 0.52009 0.24936 0.51057 0.21989 0.51611 0.28923 0.51514 0.26448 0.51533 0.25953 0.51402 0.25738 0.51615 0.28838 0.0497 -0.2643 0.7470 0.7939 -111.3175 -107.8776 -115.7162 5.1244 2.9318 5.6765 0.3196 3.7595 -4.0791 5.1244 2.9318 5.6765 41.1985 32.5862 -2.3202 -1.9617 1.5290 -19.4968 -1.8904 7.8876 -6.3651 21.0435 -4134.2004 -1988.7850 -931.6131 -77.7723 20.7648 -172.9086 -2.8865 72.8955 0.1790 -1039.4582 -844.6236 -506.2206 17.5215 30.5245 -57.9084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:19,20,12,18,15,17,16,14,10,13,11,9,7,8,3,4,6,5,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:40NNC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s2s3;s6;s3s8;s4;s5;s1;s6;s8;s10;s11s15;s13;s14s17;s2;s2;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.901472 0.000000 3.006052 2.524024 0.000000 2.514011 3.074729 1.485760 0.000000 1.444227 4.253204 2.567161 1.433745 0.000000 1.435160 5.491675 3.196292 3.176958 2.488072 0.000000 4.451874 1.479935 1.531435 2.587442 3.891399 4.691345 0.000000 2.487200 4.974304 2.575529 3.164022 3.123338 1.431886 3.906045 0.000000 2.960395 3.622558 1.373332 2.533632 3.116445 2.551499 2.476928 1.469278 0.000000 3.786349 3.151899 2.508959 1.423366 2.445334 4.521170 2.952436 4.488287 3.743905 0.000000 2.462892 5.182742 3.850555 2.465903 1.419993 3.568219 5.020050 4.416814 4.510407 2.796335 0.000000 1.474289 5.910074 4.361472 3.755176 2.487809 2.481135 5.709689 3.749679 4.329288 4.863757 2.870801 0.000000 2.476250 6.908830 4.597777 4.503643 3.613569 1.420005 6.087546 2.460181 3.829643 5.775660 4.372976 2.878784 0.000000 3.770886 6.101159 3.763684 4.491081 4.479832 2.452074 4.889304 1.422101 2.481826 5.731459 5.694682 4.875274 2.802750 0.000000 4.288220 4.336419 3.822434 2.482263 2.846566 5.199050 4.342761 5.471133 4.969499 1.409108 2.437412 5.077249 6.281385 6.724522 0.000000 3.769185 5.227306 4.348350 2.863686 2.469013 4.810190 5.212057 5.441648 5.280471 2.434219 1.410422 4.241043 5.681066 6.709131 1.411052 0.000000 3.774834 7.746685 5.347391 5.512901 4.837315 2.467574 6.748423 2.851256 4.317056 6.779431 5.665119 4.258533 1.412228 2.432423 7.393301 6.904437 0.000000 4.286993 7.403133 5.013914 5.512527 5.194434 2.853698 6.243738 2.477867 3.795243 6.764208 6.232377 5.098789 2.445881 1.409894 7.590084 7.357382 1.412354 0.000000 4.664131 1.474331 3.003116 3.564966 4.364663 5.352272 2.466718 4.999821 3.807018 4.016435 5.346052 5.410187 6.706908 6.158610 5.073254 5.656066 7.599154 7.368765 0.000000 6.370502 1.473377 3.828827 4.411473 5.663570 6.910313 2.450242 6.271987 4.847477 4.188336 6.500417 7.374199 8.327406 7.279379 5.275381 6.346363 9.094494 8.635227 2.454723 0.000000 4.981403 2.162070 2.157239 3.504265 4.689154 4.979673 1.121013 3.962904 2.505724 4.039509 5.933505 6.237304 6.312031 4.700673 5.440087 6.254073 6.786696 6.098520 2.793070 2.785545 0.000000 5.112517 2.094986 2.177686 2.921518 4.338499 5.297948 1.110654 4.474564 3.128342 2.849794 5.310460 6.436611 6.657738 5.351914 4.195652 5.265823 7.262936 6.701332 3.396969 2.591945 1.782929 0.000000 3.979205 3.797985 2.105030 3.491026 4.198241 3.443417 2.580158 2.162022 1.100388 4.563738 5.594489 5.273048 4.583540 2.637544 5.876126 6.309236 4.819897 4.025982 3.968335 4.802737 2.116963 3.223474 0.000000 4.674277 2.730825 2.693556 2.170777 3.434427 5.275638 2.554999 4.980987 3.987918 1.092419 3.888238 5.822359 6.584628 6.125750 2.159983 3.418477 7.477253 7.281720 3.916669 3.462333 3.634855 2.137189 4.594640 0.000000 2.668143 6.146511 4.738699 3.455576 2.176903 3.743068 5.995370 4.853829 5.207750 3.890640 1.094322 2.550116 4.224752 6.047474 3.425006 2.165825 5.565048 6.359698 6.145167 7.498120 6.848654 6.351308 6.301367 4.982511 0.000000 2.106772 6.340671 4.807792 4.501513 3.388009 2.652544 6.115208 3.832162 4.523886 5.727552 3.955518 1.103678 2.803069 4.777742 6.083925 5.323468 4.020387 4.875998 5.655695 7.791969 6.470911 6.947158 5.321503 6.612672 3.638701 0.000000 2.106751 5.632695 4.536987 3.805748 2.641929 3.384791 5.710454 4.499332 4.780156 4.730486 2.796513 1.103042 3.963795 5.739704 4.827340 3.992246 5.340312 6.105475 5.034194 7.050085 6.329035 6.459634 5.710115 5.674892 2.533119 1.792854 0.000000 2.188858 6.826156 5.158090 4.375809 2.972699 2.949386 6.568201 4.350053 5.113953 5.351892 2.924640 1.113184 2.926780 5.345816 5.332917 4.277085 4.290649 5.342575 6.435591 8.286440 7.148054 7.191423 6.102138 6.383270 2.230663 1.791347 1.790854 0.000000 2.702005 7.500006 5.312625 4.970255 3.831437 2.179905 6.824982 3.452774 4.723727 6.161705 4.278230 2.562133 1.094251 3.896944 6.452237 5.631143 2.167039 3.431413 7.220776 8.953977 7.151297 7.405928 5.551069 7.075190 3.860134 2.512558 3.650955 2.250923 0.000000 4.649492 6.105181 3.958060 4.937612 5.202843 3.440038 4.792071 2.168476 2.657651 6.076668 6.474360 5.833867 3.899689 1.097096 7.195366 7.368750 3.427835 2.173294 6.267197 7.122734 4.397763 5.171830 2.381984 6.286032 6.941329 5.732717 6.623308 6.375662 4.993872 0.000000 5.382804 4.821245 4.683970 3.467231 3.941474 6.274720 4.948125 6.479977 5.891584 2.175093 3.435163 6.135229 7.346786 7.694079 1.095030 2.182246 8.429742 8.586919 5.697217 5.506254 6.057339 4.619488 6.726999 2.485436 4.335506 7.151932 5.821473 6.352135 7.509148 8.096732 0.000000 4.635930 6.207388 5.444195 3.959484 3.456313 5.691648 6.274522 6.434458 6.357359 3.433710 2.174503 4.868647 6.410892 7.668391 2.183694 1.095870 7.649533 8.214226 6.610540 7.255543 7.331343 6.282885 7.396003 4.330549 2.488920 5.969566 4.552880 4.710475 6.213505 8.369680 2.526739 0.000000 4.647881 8.822960 6.429909 6.520092 5.736295 3.454239 7.842074 3.947034 5.412526 7.757039 6.416507 4.890189 2.173983 3.431044 8.272435 7.671801 1.095864 2.181995 8.635862 10.181804 7.877762 8.346885 5.891268 8.495199 6.167658 4.575917 5.990492 4.735212 2.486843 4.340883 9.300784 8.325889 0.000000 5.381613 8.276618 5.928198 6.517552 6.267733 3.948601 7.053267 3.465711 4.659542 7.731359 7.294448 6.159817 3.442080 2.178609 8.583265 8.388906 2.183557 1.094943 8.268713 9.437732 6.795729 7.458234 4.705014 8.184092 7.413039 5.875474 7.176957 6.365072 4.339249 2.506260 9.552576 9.235905 2.523876 0.000000 3.650496 2.118839 2.616742 2.993075 3.505889 4.433273 2.698681 4.289918 3.318314 3.729844 4.525298 4.317999 5.749284 5.538776 4.708616 5.045634 6.725089 6.642910 1.103197 3.402312 3.127670 3.703420 3.709164 3.929742 5.230451 4.559793 3.962876 5.357716 6.194121 5.819998 5.491170 6.006555 7.731197 7.600561 0.000000 5.184096 2.174283 3.452695 4.337915 5.119408 5.652886 2.814181 5.123873 3.919126 4.938945 6.232323 5.935243 6.954508 6.106173 6.088996 6.658557 7.695596 7.331573 1.120490 2.808452 2.677403 3.799255 3.790937 4.777886 6.987265 5.994371 5.667359 7.010019 7.555078 6.085533 6.736217 7.643532 8.726220 8.144166 1.797812 0.000000 5.345567 2.116099 3.980173 4.278327 4.971835 6.205961 3.412057 6.000631 4.867324 4.512284 5.745724 5.889454 7.530634 7.205128 5.361366 5.924030 8.510276 8.374202 1.104637 2.676818 3.807025 4.202793 5.071604 4.405118 6.502002 6.162152 5.323576 6.891399 7.937797 7.356416 5.866970 6.771132 9.520339 9.299486 1.789628 1.802426 0.000000 6.763694 2.121593 4.072254 4.538302 5.892444 7.250095 2.678007 6.566649 5.152179 4.043651 6.634447 7.865381 8.661139 7.526573 5.076750 6.301984 9.393204 8.891832 3.405766 1.105798 3.121898 2.334271 5.137824 3.112651 7.689215 8.381102 7.591260 8.695077 9.307985 7.324369 5.144860 7.173623 10.482546 9.667261 4.223521 3.829381 3.665683 0.000000 6.870192 2.118037 4.629420 5.000004 6.133179 7.576880 3.402120 7.084449 5.709582 4.667462 6.823494 7.714556 8.988964 8.173464 5.554295 6.581914 9.854206 9.495553 2.679235 1.104730 3.802332 3.594046 5.740892 4.015205 7.781440 8.146798 7.240862 8.627862 9.525231 8.089679 5.687826 7.398148 10.926912 10.341276 3.666669 3.130269 2.424514 1.788574 0.000000 6.906078 2.178831 4.264617 5.129046 6.373487 7.286278 2.804574 6.490983 5.034304 5.097590 7.346378 7.935354 8.678042 7.346445 6.278359 7.315281 9.318647 8.728704 2.814481 1.120905 2.675794 3.025471 4.743056 4.377644 8.320361 8.226116 7.682919 8.902144 9.384609 7.052844 6.561039 8.265917 10.407817 9.447160 3.831794 2.708410 3.133133 1.799066 1.798119 0.000000 0.4968239 0.2627380 0.2022527 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= 234 234 235 235 235 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11710 LenP2D= 37798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.77D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 234 234 234 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.956688688517 -806.060819416646 -0.104130728129 -806.210883950937 -0.150064534291 -805.777810951584 0.433072999353 -806.215254148490 -0.437443196906 -806.267210139481 -0.051955990991 -806.267358699959 -0.000148560478 -806.267386271436 -0.000027571478 -806.267387953426 -0.000001681989 -806.267644509548 -0.000256556122 -806.267644981748 -0.000000472201 -806.267644803726 0.000000178023 -806.267645219848 -0.000000416122 -806.267645224057 -0.000000004209 -806.267645225019 -0.000000000962 -806.267645225124 -0.000000000105 -806.267645225118 0.000000000005 -806.267645225 17 8.026202310066e+02 -4.919978753168e+03 1.787616179274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95548613e-02 -1.03983823e-01 2.93897946e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 7 7 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 0.008488148 0.014578531 0.003007159 0.001182391 -0.019358642 0.002029911 -0.017850288 -0.000631127 0.003154653 0.003136914 -0.004524572 -0.001369558 0.003948084 -0.008938589 0.005785628 -0.010868502 -0.001215099 0.006158900 -0.009379523 0.009095814 -0.005095443 -0.004519267 -0.001230931 -0.002588217 0.019384215 -0.005413336 0.005215787 -0.006343475 -0.002707258 -0.004373940 0.004829427 0.001483413 0.004855733 -0.006042824 -0.011267669 0.001069176 -0.001781682 0.005540001 0.005054926 0.002632313 -0.004973946 -0.002913197 -0.007540093 0.001154816 -0.006988750 -0.001332672 0.010567872 -0.000116065 0.009664411 0.004395792 0.000372028 0.007417041 -0.005598052 -0.006647592 -0.000458073 0.017962505 -0.005825278 -0.001498052 0.018821730 -0.001929973 0.002266359 -0.002091631 0.002086724 -0.001982934 -0.001565426 0.003650384 -0.003625852 -0.003463670 -0.002556165 -0.001256521 -0.001383274 -0.000979344 0.002656230 0.002254395 0.003200616 0.001204003 0.000320354 -0.001319833 -0.000196395 0.001013459 -0.001504919 0.003146247 0.005743059 -0.000931016 0.000249940 0.003263031 0.003227863 -0.001527428 -0.004032182 -0.001920650 -0.003887817 0.002108594 -0.002982841 -0.000757661 0.004917600 0.000098927 0.004503818 0.001983059 0.000383816 0.004257509 -0.002133775 -0.002529692 -0.000517653 -0.002046242 -0.000046270 0.002267403 -0.011468116 0.000981186 -0.003122719 -0.000247080 0.001387253 -0.000236409 -0.000665425 -0.003290938 -0.001033917 -0.000072258 0.001885489 0.004525304 -0.010175725 0.002303522 0.019384215 0.005867772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.277280403828 -806.277308144234 -0.000027740406 -806.277307106600 0.000001037634 -806.277308494658 -0.000001388058 -806.277308564483 -0.000000069826 -806.277308573229 -0.000000008746 -806.277308574379 -0.000000001150 -806.277308574432 -0.000000000054 -806.277308574460 -0.000000000028 -806.277308574 9 8.020172842110e+02 -4.870661042754e+03 1.763208428110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 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 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 -14.016409 -13.985300 -9.942514 -9.941211 -9.922898 -9.921082 -9.911657 -9.910814 -9.909856 -9.908267 -9.902930 -9.900752 -9.900688 -9.900366 -9.899773 -9.899537 -9.897776 -9.897080 -9.895757 -9.894195 -0.867066 -0.833924 -0.774065 -0.765494 -0.728757 -0.685279 -0.679520 -0.663222 -0.658093 -0.631353 -0.622523 -0.608229 -0.572350 -0.544369 -0.538411 -0.522709 -0.513947 -0.499185 -0.457428 -0.448389 -0.433304 -0.420983 -0.417968 -0.416365 -0.404796 -0.400147 -0.391463 -0.388942 -0.382219 -0.376264 -0.364403 -0.351136 -0.344998 -0.340338 -0.335078 -0.334410 -0.327778 -0.321133 -0.316803 -0.315233 -0.308331 -0.306263 -0.298619 -0.285809 -0.259463 -0.250414 -0.226962 -0.216459 -0.194950 -0.157999 -0.154823 -0.069302 -0.030610 -0.026984 -0.018226 0.025009 0.073810 0.078825 0.094438 0.096004 0.102610 0.104764 0.109290 0.115668 0.116528 0.125609 0.131321 0.135634 0.138352 0.140043 0.145415 0.148413 0.162147 0.166683 0.168652 0.170348 0.179975 0.180371 0.185494 0.189018 0.196659 0.198797 0.212280 0.217080 0.225380 0.226554 0.235598 0.239294 0.242626 0.254780 0.256179 0.258200 0.260729 0.275612 0.284755 0.289258 0.292634 0.295688 0.303578 0.312455 0.314795 0.323758 0.330234 0.335127 0.341118 0.344464 0.349839 0.355376 0.361818 0.369723 0.372528 0.374266 0.378334 0.379452 0.386487 0.390754 0.393574 0.400158 0.408095 0.410592 0.418808 0.419530 0.425985 0.436577 0.439647 0.446697 0.451927 0.460670 0.467208 0.473087 0.489608 0.499091 0.508658 0.513898 0.520824 0.535256 0.556722 0.570959 0.580706 0.585205 0.598303 0.613304 0.621755 0.631439 0.635989 0.645412 0.652060 0.670686 0.686791 0.697449 0.710827 0.721691 0.730940 0.765387 0.778759 0.797464 0.817375 0.849356 0.858851 0.871845 0.915620 0.922589 0.929049 0.936540 0.947940 0.961197 0.968229 0.975859 0.993200 1.001776 1.012185 1.023697 1.030853 1.047686 1.056320 1.065063 1.073280 1.103830 1.119646 1.131094 1.138745 1.151314 1.156152 1.159806 1.168351 1.181045 1.203788 1.223254 1.238468 1.262343 1.275380 1.288368 1.340173 1.356384 1.386851 1.440915 1.475606 1.499616 1.556906 1.580710 22.296223 22.432042 22.522353 22.541156 22.552543 22.588737 22.590650 22.597076 22.605956 22.625922 22.650479 22.682329 22.687825 22.705026 22.734449 22.786174 22.793829 22.801553 31.527255 31.582490 22.047137 22.049891 15.955339 15.955335 15.957553 15.957274 15.954552 15.953655 15.953414 15.957722 15.955736 15.957652 15.954512 15.955554 15.953259 15.954205 15.955659 15.953969 15.953896 15.955385 1.785125 1.741359 1.506941 1.555340 1.529901 1.590923 1.640081 1.556184 1.635422 1.421877 1.550904 1.571164 1.563927 1.452279 1.531459 1.449650 1.473485 1.282952 1.142287 1.456236 1.357011 1.225228 1.190226 1.207934 1.168895 1.075823 1.268581 1.400783 1.268664 1.184269 1.276403 1.200538 1.190016 1.096882 1.188854 1.176891 1.275125 1.186557 1.114696 1.205205 1.470173 1.394376 1.360742 1.484376 1.149525 1.282499 1.165585 1.209387 1.275358 1.580084 1.648765 1.432485 1.414995 1.449957 1.533793 1.559601 1.238369 1.269423 1.233091 1.406434 1.321173 1.334350 1.584615 1.476305 1.234509 1.213786 1.252345 1.206169 1.174953 1.183339 1.278007 1.161958 1.154314 1.104303 1.254118 1.331416 1.306352 1.271932 1.119854 1.698825 1.308547 1.295843 1.402117 1.542108 1.307865 1.207543 1.244656 1.299667 1.418795 1.437088 1.412931 1.209726 1.228328 1.433518 1.616696 1.386763 1.794063 1.364155 1.663781 1.641416 1.531602 1.404641 2.051414 1.629144 1.539615 1.703479 1.656668 1.996267 1.625296 1.779328 1.836728 1.623588 1.876614 2.211043 1.920120 1.968921 2.054226 1.730983 1.878682 1.965812 1.950633 1.821087 1.751980 1.942825 1.874765 2.231897 2.085748 1.902168 1.989458 2.058699 1.734101 1.635109 2.017761 2.122894 1.943225 1.689896 1.903037 1.929262 2.476599 2.342649 2.335233 1.629598 2.463827 2.758056 2.593170 2.328599 2.253249 2.156512 2.494413 2.493197 2.378774 2.667894 2.494502 2.274750 2.304899 2.212880 2.426050 2.657990 2.741310 2.961745 2.906865 2.851486 2.845353 2.967556 2.888208 2.838332 2.835872 2.877642 2.827321 2.888857 2.874536 2.877730 2.569560 2.645487 2.735648 2.865736 2.693718 2.667212 2.677227 2.791154 2.681138 2.735294 2.717927 2.755979 2.720853 2.745289 2.716207 2.704181 2.840102 2.736221 2.959519 2.937733 2.848978 2.996381 3.028202 2.943374 2.902434 3.160046 3.406196 4.272390 57.409739 57.406394 57.407443 57.389512 57.393883 57.406215 57.405746 57.405059 57.397107 57.405191 57.395254 57.396131 57.398985 57.396740 57.405581 57.387648 57.385047 57.394073 80.073077 80.070193 8.020172842110D+02 PT2875.400S 2017-11-14T06:34:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N N 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 -0.219648 -0.072186 0.399536 0.260303 0.147914 0.154480 -0.557910 0.329570 -0.562457 -0.355345 -0.316685 -0.700514 -0.318523 -0.410191 -0.278465 -0.254934 -0.250293 -0.264537 -0.646712 -0.626191 0.207450 0.212113 0.237735 0.230861 0.233879 0.247073 0.246275 0.199707 0.235043 0.244746 0.229011 0.226875 0.227686 0.230548 0.269544 0.194663 0.220374 0.225144 0.228595 0.195466 0.00000 -9.92108 -9.91166 -9.91081 -9.90986 -9.90827 -9.90293 -9.90075 -9.90069 -9.90037 -9.89977 -9.89954 -9.89778 -9.89708 -9.89576 -9.89420 -0.86707 -0.83392 -0.77406 -0.76549 -0.72876 -0.68528 -0.67952 -0.66322 -0.65809 -0.63135 -0.62252 -0.60823 -0.57235 -0.54437 -0.53841 -0.52271 -0.51395 -0.49919 -0.45743 -0.44839 -0.43330 -0.42098 -0.41797 -0.41637 -0.40480 -0.40015 -0.39146 -0.38894 -0.38222 -0.37626 -0.36440 -0.35114 -0.34500 -0.34034 -0.33508 -0.33441 -0.32778 -0.32113 -0.31680 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0.92905 0.93654 0.94794 0.96120 0.96823 0.97586 0.99320 1.00178 1.01218 1.02370 1.03085 1.04769 1.05632 1.06506 1.07328 1.10383 1.11965 1.13109 1.13875 1.15131 1.15615 1.15981 1.16835 1.18105 1.20379 1.22325 1.23847 1.26234 1.27538 1.28837 1.34017 1.35638 1.38685 1.44091 1.47561 1.49962 1.55691 1.58071 22.29622 22.43204 22.52235 22.54116 22.55254 22.58874 22.59065 22.59708 22.60596 22.62592 22.65048 22.68233 22.68783 22.70503 22.73445 22.78617 22.79383 22.80155 31.52725 31.58249 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15913 0.83110 0.80639 0.77749 0.98264 1.11325 0.98640 0.12262 0.29148 0.17512 1.15938 0.83096 0.83281 0.71519 0.91344 1.20243 0.89871 0.07234 0.40147 0.04140 1.17440 0.81382 0.75189 0.41943 0.91911 0.88878 0.76514 -0.09646 -0.23676 0.22682 1.17434 0.81375 0.75008 0.49163 0.87901 0.89701 0.83120 -0.06061 -0.13937 0.11450 1.17441 0.81378 0.75917 0.40151 0.81013 0.92982 0.81592 0.06866 -0.07937 0.16201 1.17441 0.81381 0.76113 0.39160 0.87710 0.86212 0.81871 -0.04283 0.02577 0.15459 1.17433 0.81408 0.72809 0.69857 0.85680 0.90513 0.87332 0.11284 0.23179 0.15422 1.17434 0.81384 0.75472 0.42695 0.91393 0.86727 0.82981 -0.10104 -0.15283 0.10096 1.17437 0.81386 0.74649 0.60172 0.91590 0.92654 0.77058 0.07436 0.21557 0.27808 1.17438 0.81394 0.75445 0.56478 0.88267 0.93400 0.79321 0.14312 0.05020 0.23239 1.17434 0.81401 0.74792 0.54208 0.89238 0.90895 0.82810 0.11897 0.08367 0.20677 1.17427 0.81435 0.73337 0.71716 0.95058 0.90423 0.82785 0.25027 0.18386 0.14073 1.17434 0.81403 0.74827 0.54072 0.90643 0.89266 0.82986 0.01194 0.17720 0.22649 1.17439 0.81401 0.75235 0.55545 0.91498 0.89537 0.79918 0.05751 0.21420 0.22931 1.17438 0.81413 0.75035 0.53641 0.89222 0.91475 0.81002 0.17210 0.00619 0.21565 1.17441 0.81411 0.75344 0.55048 0.87385 0.93647 0.79409 0.06456 0.13138 0.16812 1.17441 0.81412 0.75379 0.54718 0.93176 0.87738 0.79409 0.13104 0.05610 0.17088 1.17438 0.81415 0.75033 0.53801 0.92243 0.88442 0.80826 0.08929 0.08345 0.20972 1.17429 0.81434 0.73290 0.69574 0.94081 0.93365 0.80283 0.21615 0.21677 0.09560 1.17430 0.81433 0.73475 0.68193 0.83916 0.89444 0.94035 0.12637 0.18686 0.22130 0.51231 0.28922 0.51399 0.27155 0.51647 0.26533 0.51883 0.23724 0.51743 0.24814 0.51146 0.23927 0.51142 0.23790 0.51295 0.28699 0.51727 0.24616 0.51689 0.24970 0.51652 0.25773 0.51642 0.25923 0.51628 0.25939 0.51636 0.25555 0.51209 0.23300 0.50853 0.30670 0.51356 0.26860 0.51369 0.26546 0.51302 0.26152 0.50878 0.30368 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 N N 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 -0.245620 -0.068128 0.373829 0.248469 0.143961 0.163569 -0.549167 0.372055 -0.517479 -0.343139 -0.317183 -0.696674 -0.321933 -0.406762 -0.286187 -0.260902 -0.250750 -0.274441 -0.623102 -0.613782 0.198467 0.214467 0.218198 0.243925 0.234428 0.249273 0.250683 0.200063 0.236572 0.233407 0.225750 0.224350 0.224327 0.228093 0.254905 0.184770 0.217839 0.220848 0.225465 0.187535 0.00000 -6.40339641e-02 -1.10518952e-01 3.26898456e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1628 -0.2809 0.8309 0.8921 -109.3243 -107.7374 -118.5490 4.8891 3.6032 6.0370 2.5459 4.1329 -6.6788 4.8891 3.6032 6.0370 33.0418 29.7183 -6.2744 1.6230 -0.7578 -19.0647 -3.1891 4.6143 -7.9229 20.8259 -4416.9580 -2226.2886 -778.3193 -93.5444 15.5482 -174.6816 -14.2022 38.4687 -25.9618 -1124.1375 -904.1148 -529.7099 10.4231 15.8866 -37.6999 0 -806.2773086 8.441E-9 4.979E-5 1.8928309,3.0726843,-4.9655152,3.6349468,2.6788983,4.4883925 C01 [X(C18H20N2)] -0.064034 -0.110519 0.3268985 @ 0.000017909 -0.000090326 -0.000038850 0.000013133 0.000185543 -0.000014967 -0.000069681 -0.000016668 0.000084703 -0.000018527 0.000018410 -0.000074960 -0.000003337 0.000001999 0.000026710 -0.000033438 0.000013125 0.000033610 0.000077389 0.000045635 -0.000226917 0.000038472 0.000032690 -0.000064628 0.000062054 0.000012737 0.000070915 0.000057037 -0.000036759 0.000032692 -0.000000149 0.000005346 0.000000344 0.000002827 0.000030046 0.000111256 0.000011187 0.000005285 0.000015796 -0.000031911 0.000020267 0.000030563 0.000002491 -0.000001068 0.000009951 -0.000014450 0.000011423 -0.000014653 0.000000384 -0.000005983 -0.000017329 0.000015662 -0.000007942 0.000001158 0.000065841 0.000045832 0.000190612 -0.000218377 -0.000085355 -0.000058893 -0.000002738 -0.000012340 0.000053285 -0.000027750 -0.000006223 0.000078336 0.000001102 -0.000000262 -0.000029937 -0.000014612 -0.000029637 -0.000014685 -0.000030329 0.000006420 -0.000022528 -0.000009898 -0.000000099 -0.000031322 0.000013153 -0.000009541 -0.000031918 0.000013704 0.000005617 -0.000017133 0.000013239 -0.000018037 -0.000011316 -0.000006887 -0.000009768 -0.000008456 -0.000009298 -0.000003929 -0.000006425 0.000000953 0.000008935 -0.000005551 0.000007846 0.000005416 -0.000000357 0.000004711 -0.000004064 -0.000007444 -0.000031125 -0.000006836 -0.000021772 -0.000003345 -0.000063718 -0.000022587 0.000007422 -0.000008414 -0.000029897 0.000017909 0.000004271 0.000024397 0.000039393 -0.000001703 -0.000011587 0.000042034 -0.000040325 0.000019785 244.2059999999999 AuxInfo=1/0/N:19,20,12,18,15,17,16,14,10,13,11,9,7,8,3,4,6,5,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:40NNC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s2s3;s6;s3s8;s4;s5;s1;s6;s8;s10;s11s15;s13;s14s17;s2;s2;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000206952 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:19,20,12,18,15,17,16,14,10,13,11,9,7,8,3,4,6,5,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:40NNC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s2s3;s6;s3s8;s4;s5;s1;s6;s8;s10;s11s15;s13;s14s17;s2;s2;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32572.inp" -scrdir="/scratch/" chk=000206952-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 000206952 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 14 14 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 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 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 (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| 0.000296 0.000068 0.065514 0.017320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.254740e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1499.1579671995 240 560 240 71 71 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 40 40 40 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 0 244.2059999999999 AuxInfo=1/0/N:19,20,12,18,15,17,16,14,10,13,11,9,7,8,3,4,6,5,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:40NNC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s2s3;s6;s3s8;s4;s5;s1;s6;s8;s10;s11s15;s13;s14s17;s2;s2;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.901472 0.000000 3.006052 2.524024 0.000000 2.514011 3.074729 1.485761 0.000000 1.444227 4.253205 2.567162 1.433745 0.000000 1.435160 5.491676 3.196293 3.176959 2.488072 0.000000 4.451874 1.479935 1.531434 2.587442 3.891399 4.691346 0.000000 2.487200 4.974304 2.575529 3.164022 3.123338 1.431886 3.906045 0.000000 2.960394 3.622558 1.373333 2.533633 3.116446 2.551499 2.476928 1.469277 0.000000 3.786349 3.151900 2.508959 1.423366 2.445335 4.521170 2.952436 4.488286 3.743906 0.000000 2.462892 5.182742 3.850554 2.465902 1.419993 3.568219 5.020049 4.416814 4.510407 2.796335 0.000000 1.474289 5.910075 4.361472 3.755176 2.487809 2.481134 5.709689 3.749679 4.329288 4.863757 2.870801 0.000000 2.476251 6.908830 4.597777 4.503644 3.613569 1.420005 6.087546 2.460181 3.829643 5.775660 4.372976 2.878784 0.000000 3.770886 6.101160 3.763684 4.491081 4.479832 2.452074 4.889304 1.422101 2.481826 5.731459 5.694682 4.875274 2.802750 0.000000 4.288221 4.336420 3.822434 2.482264 2.846566 5.199051 4.342762 5.471133 4.969501 1.409108 2.437412 5.077250 6.281386 6.724522 0.000000 3.769185 5.227307 4.348350 2.863686 2.469013 4.810191 5.212057 5.441648 5.280472 2.434219 1.410422 4.241043 5.681066 6.709131 1.411052 0.000000 3.774835 7.746685 5.347391 5.512901 4.837314 2.467574 6.748423 2.851256 4.317055 6.779430 5.665119 4.258533 1.412228 2.432422 7.393302 6.904437 0.000000 4.286994 7.403134 5.013915 5.512528 5.194435 2.853699 6.243739 2.477868 3.795243 6.764208 6.232378 5.098789 2.445881 1.409894 7.590085 7.357382 1.412354 0.000000 4.664131 1.474332 3.003116 3.564966 4.364663 5.352272 2.466718 4.999821 3.807019 4.016435 5.346052 5.410187 6.706908 6.158610 5.073254 5.656067 7.599153 7.368765 0.000000 6.370502 1.473376 3.828827 4.411473 5.663571 6.910314 2.450242 6.271987 4.847478 4.188336 6.500417 7.374199 8.327406 7.279380 5.275381 6.346364 9.094494 8.635228 2.454723 0.000000 4.981402 2.162070 2.157238 3.504265 4.689154 4.979673 1.121013 3.962904 2.505724 4.039508 5.933504 6.237304 6.312031 4.700674 5.440087 6.254073 6.786695 6.098521 2.793070 2.785545 0.000000 5.112517 2.094986 2.177686 2.921519 4.338499 5.297949 1.110655 4.474564 3.128343 2.849793 5.310459 6.436611 6.657738 5.351914 4.195652 5.265824 7.262935 6.701333 3.396969 2.591946 1.782929 0.000000 3.979205 3.797986 2.105030 3.491027 4.198242 3.443417 2.580158 2.162022 1.100388 4.563738 5.594489 5.273048 4.583541 2.637545 5.876127 6.309236 4.819896 4.025982 3.968335 4.802737 2.116963 3.223475 0.000000 4.674277 2.730826 2.693556 2.170777 3.434427 5.275638 2.555000 4.980987 3.987919 1.092419 3.888237 5.822359 6.584629 6.125750 2.159983 3.418478 7.477253 7.281721 3.916669 3.462334 3.634855 2.137189 4.594640 0.000000 2.668143 6.146511 4.738699 3.455576 2.176903 3.743068 5.995370 4.853829 5.207750 3.890640 1.094323 2.550115 4.224753 6.047474 3.425007 2.165825 5.565048 6.359699 6.145167 7.498120 6.848654 6.351308 6.301367 4.982511 0.000000 2.106772 6.340672 4.807793 4.501513 3.388009 2.652544 6.115208 3.832162 4.523886 5.727552 3.955518 1.103678 2.803069 4.777742 6.083925 5.323468 4.020386 4.875998 5.655695 7.791970 6.470911 6.947158 5.321503 6.612672 3.638701 0.000000 2.106751 5.632695 4.536988 3.805748 2.641929 3.384791 5.710454 4.499332 4.780156 4.730486 2.796514 1.103042 3.963796 5.739704 4.827341 3.992246 5.340312 6.105475 5.034195 7.050085 6.329035 6.459634 5.710116 5.674892 2.533119 1.792853 0.000000 2.188858 6.826156 5.158090 4.375809 2.972698 2.949386 6.568201 4.350053 5.113953 5.351892 2.924640 1.113184 2.926781 5.345816 5.332917 4.277085 4.290650 5.342575 6.435591 8.286441 7.148053 7.191423 6.102139 6.383270 2.230662 1.791347 1.790854 0.000000 2.702005 7.500006 5.312625 4.970254 3.831437 2.179905 6.824982 3.452773 4.723726 6.161705 4.278230 2.562132 1.094251 3.896944 6.452237 5.631143 2.167039 3.431413 7.220776 8.953977 7.151297 7.405928 5.551069 7.075189 3.860134 2.512557 3.650954 2.250923 0.000000 4.649492 6.105181 3.958060 4.937612 5.202843 3.440038 4.792071 2.168476 2.657650 6.076668 6.474360 5.833866 3.899688 1.097096 7.195367 7.368750 3.427834 2.173294 6.267197 7.122734 4.397763 5.171830 2.381983 6.286032 6.941329 5.732717 6.623308 6.375662 4.993872 0.000000 5.382803 4.821245 4.683969 3.467230 3.941474 6.274721 4.948125 6.479976 5.891585 2.175093 3.435162 6.135228 7.346787 7.694079 1.095029 2.182246 8.429741 8.586920 5.697218 5.506254 6.057338 4.619488 6.727000 2.485436 4.335506 7.151932 5.821473 6.352134 7.509148 8.096732 0.000000 4.635930 6.207388 5.444195 3.959483 3.456313 5.691648 6.274522 6.434458 6.357360 3.433710 2.174503 4.868647 6.410893 7.668391 2.183693 1.095870 7.649533 8.214227 6.610540 7.255543 7.331342 6.282885 7.396003 4.330549 2.488921 5.969566 4.552881 4.710474 6.213505 8.369680 2.526738 0.000000 4.647881 8.822961 6.429910 6.520093 5.736295 3.454239 7.842075 3.947034 5.412526 7.757039 6.416507 4.890188 2.173982 3.431045 8.272436 7.671801 1.095864 2.181995 8.635862 10.181804 7.877762 8.346885 5.891268 8.495200 6.167658 4.575917 5.990492 4.735212 2.486843 4.340883 9.300784 8.325889 0.000000 5.381614 8.276619 5.928199 6.517553 6.267734 3.948601 7.053268 3.465712 4.659542 7.731359 7.294449 6.159817 3.442080 2.178609 8.583266 8.388906 2.183557 1.094943 8.268713 9.437733 6.795729 7.458234 4.705014 8.184093 7.413039 5.875474 7.176957 6.365073 4.339250 2.506260 9.552576 9.235905 2.523877 0.000000 3.650496 2.118839 2.616741 2.993074 3.505890 4.433274 2.698680 4.289917 3.318313 3.729843 4.525297 4.317999 5.749284 5.538776 4.708616 5.045635 6.725088 6.642910 1.103197 3.402312 3.127670 3.703419 3.709164 3.929742 5.230451 4.559794 3.962877 5.357717 6.194120 5.819998 5.491169 6.006555 7.731197 7.600561 0.000000 5.184096 2.174283 3.452696 4.337916 5.119410 5.652887 2.814181 5.123873 3.919126 4.938946 6.232323 5.935244 6.954509 6.106174 6.088997 6.658558 7.695596 7.331574 1.120490 2.808452 2.677404 3.799256 3.790937 4.777886 6.987265 5.994372 5.667359 7.010019 7.555078 6.085533 6.736217 7.643533 8.726221 8.144167 1.797812 0.000000 5.345567 2.116099 3.980173 4.278327 4.971835 6.205962 3.412056 6.000630 4.867324 4.512284 5.745724 5.889454 7.530635 7.205128 5.361366 5.924030 8.510276 8.374203 1.104637 2.676818 3.807025 4.202793 5.071603 4.405119 6.502002 6.162153 5.323576 6.891399 7.937796 7.356416 5.866970 6.771132 9.520340 9.299486 1.789628 1.802426 0.000000 6.763694 2.121593 4.072254 4.538302 5.892445 7.250095 2.678007 6.566649 5.152179 4.043652 6.634447 7.865382 8.661140 7.526573 5.076750 6.301985 9.393204 8.891833 3.405766 1.105798 3.121897 2.334272 5.137824 3.112652 7.689215 8.381102 7.591261 8.695077 9.307985 7.324369 5.144860 7.173624 10.482546 9.667261 4.223520 3.829381 3.665683 0.000000 6.870191 2.118036 4.629420 5.000004 6.133179 7.576880 3.402119 7.084449 5.709582 4.667462 6.823493 7.714556 8.988964 8.173464 5.554295 6.581914 9.854205 9.495553 2.679235 1.104730 3.802332 3.594046 5.740892 4.015205 7.781439 8.146798 7.240861 8.627862 9.525230 8.089678 5.687826 7.398148 10.926912 10.341276 3.666668 3.130268 2.424513 1.788574 0.000000 6.906078 2.178830 4.264617 5.129047 6.373488 7.286278 2.804574 6.490983 5.034304 5.097590 7.346378 7.935355 8.678042 7.346446 6.278359 7.315281 9.318647 8.728705 2.814481 1.120904 2.675794 3.025471 4.743057 4.377644 8.320361 8.226116 7.682919 8.902144 9.384609 7.052844 6.561039 8.265917 10.407817 9.447161 3.831794 2.708410 3.133133 1.799065 1.798119 0.000000 C18H20N2 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 0 244.2059999999999 AuxInfo=1/0/N:19,20,12,18,15,17,16,14,10,13,11,9,7,8,3,4,6,5,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:40NNC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s2s3;s6;s3s8;s4;s5;s1;s6;s8;s10;s11s15;s13;s14s17;s2;s2;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4968238 0.2627380 0.2022526 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= 12880 NPrTT= 65460 LenC2= 11710 LenP2D= 37798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.77D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 234 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.980173756942 -806.070321554916 -0.090147797975 -806.204591793229 -0.134270238313 -805.607745159617 0.596846633612 -806.204213489880 -0.596468330263 -806.277088344690 -0.072874854810 -806.277255715351 -0.000167370660 -806.277315174869 -0.000059459518 -806.277319382247 -0.000004207378 -806.277286524010 0.000032858237 -806.277286723182 -0.000000199173 -806.277286937628 -0.000000214446 -806.277287277984 -0.000000340357 -806.277287297699 -0.000000019715 -806.277287298868 -0.000000001169 -806.277287298989 -0.000000000121 -806.277287298990 -0.000000000001 -806.277287299020 -0.000000000030 -806.277287299 18 8.020173785957e+02 -4.870660767620e+03 1.763208134526e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208030. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 7.12D+02 1.55D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.40D+02 1.69D+00. 120 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 6.35D-01 5.32D-02. 120 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.42D-04 6.76D-04. 71 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.97D-08 9.62D-06. 4 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.81D-12 1.11D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.60D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 558 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.638 -27.859 232.645 15.613 11.126 136.677 542.505 -71.236 470.451 51.989 35.419 241.060 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3940S 2017-11-14T06:50:37.000+01:00 -14.01644 -13.98528 -9.94252 -9.94121 -9.92289 -9.92107 -9.91167 -9.91081 -9.90986 -9.90827 -9.90293 -9.90075 -9.90069 -9.90037 -9.89979 -9.89954 -9.89778 -9.89708 -9.89576 -9.89420 -0.86707 -0.83392 -0.77406 -0.76550 -0.72876 -0.68528 -0.67952 -0.66322 -0.65810 -0.63135 -0.62252 -0.60823 -0.57235 -0.54437 -0.53842 -0.52271 -0.51395 -0.49919 -0.45743 -0.44839 -0.43330 -0.42098 -0.41797 -0.41637 -0.40479 -0.40015 -0.39146 -0.38895 -0.38222 -0.37627 -0.36441 -0.35114 -0.34500 -0.34034 -0.33508 -0.33441 -0.32778 -0.32113 -0.31680 -0.31523 -0.30833 -0.30626 -0.29862 -0.28581 -0.25947 -0.25042 -0.22696 -0.21646 -0.19496 -0.15800 -0.15482 -0.06930 -0.03061 -0.02698 -0.01823 0.02501 0.07382 0.07883 0.09441 0.09600 0.10261 0.10476 0.10930 0.11567 0.11653 0.12561 0.13132 0.13562 0.13835 0.14004 0.14541 0.14841 0.16214 0.16669 0.16864 0.17035 0.17997 0.18035 0.18551 0.18899 0.19667 0.19878 0.21226 0.21707 0.22538 0.22656 0.23560 0.23930 0.24256 0.25475 0.25619 0.25821 0.26073 0.27560 0.28476 0.28924 0.29263 0.29567 0.30356 0.31247 0.31480 0.32375 0.33022 0.33516 0.34114 0.34445 0.34985 0.35539 0.36180 0.36972 0.37254 0.37428 0.37833 0.37946 0.38648 0.39078 0.39359 0.40016 0.40808 0.41058 0.41881 0.41953 0.42597 0.43658 0.43963 0.44668 0.45192 0.46066 0.46724 0.47310 0.48959 0.49909 0.50862 0.51389 0.52079 0.53526 0.55670 0.57102 0.58071 0.58518 0.59829 0.61337 0.62177 0.63146 0.63599 0.64539 0.65210 0.67068 0.68679 0.69745 0.71080 0.72167 0.73092 0.76537 0.77878 0.79746 0.81737 0.84937 0.85886 0.87184 0.91561 0.92259 0.92905 0.93653 0.94794 0.96119 0.96821 0.97587 0.99321 1.00178 1.01221 1.02369 1.03084 1.04765 1.05630 1.06508 1.07332 1.10383 1.11967 1.13103 1.13874 1.15133 1.15616 1.15980 1.16834 1.18106 1.20378 1.22323 1.23847 1.26232 1.27537 1.28837 1.34019 1.35639 1.38687 1.44091 1.47559 1.49961 1.55693 1.58066 22.29622 22.43204 22.52235 22.54116 22.55255 22.58874 22.59065 22.59708 22.60596 22.62592 22.65048 22.68233 22.68783 22.70503 22.73445 22.78617 22.79382 22.80155 31.52728 31.58246 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 N N 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 -0.245410 -0.068253 0.373708 0.248756 0.143969 0.163212 -0.549188 0.372132 -0.517320 -0.343315 -0.317246 -0.696639 -0.321818 -0.406824 -0.286259 -0.260899 -0.250717 -0.274415 -0.623075 -0.613610 0.198483 0.214483 0.218213 0.243857 0.234383 0.249291 0.250651 0.200050 0.236585 0.233438 0.225775 0.224343 0.224325 0.228085 0.254905 0.184751 0.217802 0.220829 0.225424 0.187540 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 N N C C C C C C C C C C C C C C C C C C -0.245410 -0.068253 0.373708 0.248756 0.143969 0.163212 -0.136222 0.372132 -0.299106 -0.099459 -0.082864 0.003353 -0.085234 -0.173386 -0.060484 -0.036556 -0.026391 -0.046330 0.034384 0.020183 0.00000 -8.11258719e-02 -7.89034417e-02 3.32113201e-01 2.88637579e+02 -2.78587649e+01 2.32645265e+02 1.56130960e+01 1.11262904e+01 1.36676702e+02 -9.0222 -2.6771 0.0003 0.0004 0.0005 4.8508 37.7386 42.7114 58.0638 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.6621 42.6431 58.0494 68.9460 87.7112 126.4538 156.0811 187.3282 216.6705 223.8053 231.0939 270.0314 277.0953 306.5139 316.7397 318.1069 329.1221 358.7789 369.3902 401.7625 409.4613 437.2458 449.0038 483.1200 539.6146 544.5291 570.0346 575.6504 601.9312 611.3454 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