Gaussian 09 GINC-KIMIK2080 CBGUSER 000297746 EM64L-G09RevD.01 21-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 220.18459999999993 0 1 AuxInfo=1/0/N:12,10,11,6,7,8,9,13,14,5,17,18,3,4,15,16,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(17,18)/CRV:11.2,12.2,15.3,16.3,17.1,18.1/rA:40N1N1CCCCCCCCCCCCC3C3C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s4;s6;s7;s10s11;s8;s9;s13s14;s15;s1s16;s2s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13940.inp" -scrdir="/scratch/" chk=000297746.chk nprocshared=4 mem=3GB #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 000297746 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 17 18 5 6 7 19 5 8 9 20 21 22 10 23 24 11 25 26 13 27 28 14 29 30 12 31 32 12 33 34 35 36 15 37 38 15 39 40 16 17 18 1.1565 1.1565 1.5425 1.5433 1.5424 1.118 1.5398 1.5409 1.5418 1.1186 1.1072 1.1073 1.5349 1.1063 1.1053 1.5346 1.1057 1.1063 1.5354 1.1081 1.1077 1.5358 1.1079 1.1069 1.535 1.106 1.1069 1.5351 1.1068 1.1059 1.1057 1.1069 1.5009 1.1135 1.1107 1.5011 1.1108 1.1136 1.3616 1.4307 1.4307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 5 5 5 8 8 9 3 3 3 4 4 21 3 3 3 10 10 23 3 3 3 11 11 25 4 4 4 13 13 27 4 4 4 14 14 29 6 6 6 12 12 31 7 7 7 12 12 33 10 10 10 11 11 35 8 8 8 15 15 37 9 9 9 15 15 39 13 13 14 15 15 17 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 6 7 19 7 19 19 8 9 20 9 20 20 4 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 12 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 15 37 38 37 38 38 15 39 40 39 40 40 14 16 16 17 18 18 110.0872 111.2799 108.7905 110.031 108.1713 108.4015 111.2051 110.2782 108.6549 109.4369 108.6626 108.5432 112.9679 109.5717 109.3821 109.7331 109.6858 105.2087 111.0137 109.9582 110.1505 109.7068 109.7522 106.1421 111.0503 110.0215 109.9126 109.9548 109.697 106.0837 111.5679 109.9486 110.153 109.5719 109.6958 105.7369 111.5266 110.1152 110.2282 109.6357 109.3298 105.8441 111.3776 109.8039 109.8311 109.9027 109.7597 106.0249 111.2395 109.8931 109.8583 109.7587 109.9086 106.0505 111.1882 109.9782 109.7241 109.9931 109.7263 106.103 111.393 109.959 109.1693 108.6821 112.491 104.9387 111.5486 109.1287 109.9245 112.4608 108.6167 104.9429 115.5158 122.2462 122.2148 122.8469 122.8365 114.3165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A79 A80 A81 A82 1 2 1 2 17 18 17 18 16 16 16 16 30 27 30 27 -1 -1 -2 -2 179.9792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9862 179.9943 180.0091 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 D119 D120 D121 D122 D123 D124 6 6 6 7 7 7 19 19 19 5 5 5 7 7 7 19 19 19 5 5 5 6 6 6 19 19 19 8 8 8 9 9 9 20 20 20 5 5 5 9 9 9 20 20 20 5 5 5 8 8 8 20 20 20 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 37 37 38 38 9 9 39 39 40 40 13 13 14 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 4 21 22 4 21 22 4 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 3 21 22 3 21 22 3 21 22 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 12 31 32 12 31 32 12 31 32 12 33 34 12 33 34 12 33 34 15 37 38 15 37 38 15 37 38 15 39 40 15 39 40 15 39 40 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 14 16 14 16 14 16 13 16 13 16 13 16 17 18 17 18 167.2919 44.6168 -70.2319 -70.4434 166.8815 52.0327 48.921 -73.7541 171.3971 179.7829 58.1946 -58.4416 56.7829 -64.8053 178.5584 -61.466 176.9458 60.3095 -179.2629 58.7689 -57.6936 -56.9657 -178.934 64.6036 61.1412 -60.827 -177.2895 -70.7276 51.8575 166.9661 167.6803 -69.7347 45.374 48.8268 171.4119 -73.4795 -179.2097 59.0095 -57.1297 -57.1282 -178.909 64.9518 61.2405 -60.5403 -176.6795 179.5399 57.5907 -58.8214 56.9044 -65.0448 178.5431 -61.5386 176.5122 60.1001 -56.1587 -178.1315 65.6517 65.5765 -56.3962 -172.613 -178.1667 59.8606 -56.3562 56.4304 -65.329 178.3556 178.4375 56.678 -59.6374 -65.2649 172.9756 56.6603 53.3985 -67.1504 178.2291 175.3968 54.8479 -59.7726 -68.9445 170.5066 55.8861 -53.0559 -177.9269 67.4892 69.1698 -55.7012 -170.2852 -175.2136 59.9154 -54.6686 55.03 177.1097 -66.54 176.9455 -60.9748 55.3755 -66.8219 55.2578 171.6081 -55.1122 -177.1832 66.4566 66.7254 -55.3456 -171.7059 -177.0082 60.9208 -55.4394 -50.3871 131.3306 70.9092 -107.3731 -173.3359 8.3818 50.2733 -131.4439 173.263 -8.4542 -71.0349 107.2479 179.1624 -0.9238 0.9948 -179.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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= 11628 NPrTT= 58414 LenC2= 10142 LenP2D= 32813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.03D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00240 0.00451 0.00478 0.00490 0.00508 0.00570 0.00718 0.01274 0.01685 0.01773 0.01878 0.02179 0.02578 0.02597 0.02615 0.03069 0.03502 0.03622 0.03643 0.03826 0.04083 0.04112 0.04224 0.04426 0.04545 0.04743 0.04765 0.04798 0.04819 0.04898 0.04940 0.05458 0.05560 0.05596 0.05833 0.05924 0.05998 0.06033 0.06402 0.07540 0.07656 0.08026 0.08063 0.08131 0.08184 0.08190 0.08232 0.08267 0.08374 0.08532 0.08552 0.08751 0.08931 0.09072 0.09137 0.09793 0.12014 0.12105 0.12366 0.12536 0.14033 0.14095 0.15989 0.16537 0.17390 0.17542 0.20806 0.21554 0.22371 0.24719 0.25016 0.25062 0.27050 0.27300 0.27508 0.27620 0.27725 0.27785 0.28396 0.28664 0.28721 0.28866 0.29315 0.31387 0.31625 0.31683 0.31747 0.32223 0.32237 0.32359 0.32484 0.32529 0.32820 0.32848 0.32855 0.32897 0.32925 0.32931 0.32933 0.32942 0.32978 0.32994 0.33006 0.33029 0.33042 0.33061 0.33120 0.35004 0.40665 0.40898 0.52254 1.16953 1.30124 RFO step: Lambda=-3.08099499D-08. 1 2 0.00067481 0.00000027 0.00000018 0.00000012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D119 D120 D121 D122 D123 D124 2.26063 2.26064 2.93123 2.93371 2.93129 2.10230 2.93076 2.92738 2.92785 2.10099 2.10019 2.10004 2.92268 2.09997 2.09504 2.92565 2.09383 2.10007 2.94515 2.08906 2.09570 2.94381 2.09528 2.09139 2.92307 2.09258 2.09755 2.92346 2.09787 2.09290 2.09248 2.09758 2.85464 2.09890 2.08556 2.85512 2.08555 2.09869 2.61781 2.72632 2.72639 1.91988 1.96830 1.89977 1.91988 1.87119 1.88179 1.96274 1.92331 1.89733 1.91643 1.88383 1.87773 2.03544 1.89535 1.88815 1.89199 1.89134 1.85339 1.96128 1.89750 1.91409 1.90418 1.92262 1.86126 1.95563 1.92910 1.89640 1.91026 1.90777 1.86216 1.96002 1.93283 1.90672 1.88824 1.90732 1.86620 1.96405 1.90864 1.92247 1.90418 1.89667 1.86512 1.93972 1.92098 1.90717 1.92542 1.90539 1.86346 1.94752 1.90450 1.91973 1.90267 1.92480 1.86246 1.93676 1.92581 1.90559 1.92366 1.90602 1.86442 1.93790 1.88546 1.92939 1.88727 1.94891 1.87207 1.93064 1.93107 1.88806 1.94982 1.88914 1.87263 2.00974 2.13647 2.13656 2.12940 2.12963 2.02414 3.14233 3.14197 3.14035 3.14162 3.10275 0.96004 -1.04440 -1.03016 3.11032 1.10587 1.05734 -1.08537 -3.08981 3.13530 1.02569 -1.00321 0.95691 -1.15271 3.10158 -1.08475 3.08882 1.05992 -3.10006 1.04747 -0.99029 -0.94978 -3.08543 1.15999 1.08526 -1.05040 -3.08815 -1.04382 1.10064 3.10500 3.09496 -1.04377 0.96060 1.04111 -3.09762 -1.09325 -3.09961 1.07050 -0.98051 -0.95133 -3.06441 1.16777 1.09080 -1.02227 -3.07328 3.12975 1.01063 -1.03413 0.95844 -1.16068 3.07774 -1.08751 3.07655 1.03179 -0.97263 -3.11095 1.13122 1.13314 -1.00517 -3.04620 -3.11249 1.03238 -1.00864 0.96661 -1.13704 3.10861 3.11295 1.00931 -1.02823 -1.13657 3.04297 1.00543 0.92418 -1.14251 3.09724 3.06268 0.99599 -1.04745 -1.19458 3.02192 0.97848 -0.93183 -3.10207 1.13452 1.18983 -0.98041 -3.02700 -3.06577 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0.00004 -0.00004 0.00005 0.00007 0.00002 0.00011 0.00013 -0.00001 0.00008 0.00010 -0.00003 -0.00002 -0.00002 -0.00015 -0.00014 -0.00014 -0.00016 -0.00014 -0.00015 -0.00004 -0.00004 -0.00007 -0.00004 -0.00004 -0.00007 -0.00003 -0.00003 -0.00006 0.00013 0.00011 0.00012 0.00014 0.00012 0.00013 0.00013 0.00011 0.00012 0.00002 0.00000 0.00002 -0.00008 -0.00010 -0.00008 -0.00007 -0.00009 -0.00007 0.00000 0.00002 0.00001 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 0.00031 0.00058 0.00034 0.00061 0.00028 0.00055 -0.00034 -0.00061 -0.00029 -0.00056 -0.00033 -0.00061 -0.00028 0.00002 0.00001 0.00032 2.26062 2.26062 2.93126 2.93365 2.93132 2.10232 2.93077 2.92740 2.92782 2.10101 2.10017 2.10002 2.92266 2.09997 2.09504 2.92564 2.09380 2.10006 2.94507 2.08905 2.09569 2.94375 2.09528 2.09139 2.92304 2.09257 2.09756 2.92344 2.09788 2.09289 2.09247 2.09759 2.85469 2.09891 2.08556 2.85515 2.08554 2.09871 2.61780 2.72631 2.72639 1.91987 1.96845 1.89972 1.91990 1.87112 1.88174 1.96271 1.92332 1.89734 1.91641 1.88390 1.87770 2.03540 1.89529 1.88825 1.89196 1.89141 1.85335 1.96125 1.89756 1.91409 1.90418 1.92259 1.86125 1.95560 1.92905 1.89650 1.91022 1.90780 1.86216 1.96001 1.93284 1.90673 1.88824 1.90731 1.86620 1.96403 1.90864 1.92249 1.90421 1.89666 1.86510 1.93971 1.92092 1.90721 1.92538 1.90546 1.86345 1.94753 1.90444 1.91977 1.90268 1.92479 1.86248 1.93677 1.92580 1.90558 1.92364 1.90602 1.86443 1.93793 1.88548 1.92943 1.88725 1.94885 1.87206 1.93074 1.93108 1.88803 1.94977 1.88910 1.87263 2.00983 2.13642 2.13653 2.12945 2.12967 2.02406 3.14264 3.14177 3.14125 3.14228 3.10187 0.95928 -1.04514 -1.03092 3.10968 1.10526 1.05658 -1.08600 -3.09042 3.13554 1.02590 -1.00303 0.95696 -1.15268 3.10158 -1.08462 3.08892 1.06000 -3.10017 1.04748 -0.99032 -0.94979 -3.08533 1.16006 1.08515 -1.05039 -3.08818 -1.04322 1.10109 3.10543 3.09560 -1.04327 0.96107 1.04178 -3.09709 -1.09275 -3.09975 1.07035 -0.98067 -0.95151 -3.06459 1.16757 1.09062 -1.02246 -3.07349 3.12981 1.01066 -1.03409 0.95855 -1.16060 3.07784 -1.08746 3.07658 1.03183 -0.97267 -3.11090 1.13129 1.13317 -1.00507 -3.04607 -3.11249 1.03246 -1.00854 0.96657 -1.13706 3.10859 3.11280 1.00917 -1.02837 -1.13673 3.04283 1.00529 0.92413 -1.14255 3.09717 3.06264 0.99595 -1.04751 -1.19461 3.02189 0.97842 -0.93170 -3.10195 1.13465 1.18997 -0.98028 -3.02687 -3.06563 1.04729 -0.99929 0.96044 3.09782 -1.14130 3.09609 -1.04971 0.99435 -1.14455 0.99284 3.03690 -0.96094 -3.09958 1.14054 1.14372 -0.99493 -3.03799 -3.10009 1.04446 -0.99861 -0.91568 2.19575 1.14993 -2.02182 -3.07769 0.03375 0.91660 -2.19483 3.07613 -0.03530 -1.14909 2.02266 -3.12854 0.01702 -0.01929 3.12628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000006 0.002452 0.000675 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.532281e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 17 18 5 6 7 19 5 8 9 20 21 22 10 23 24 11 25 26 13 27 28 14 29 30 12 31 32 12 33 34 35 36 15 37 38 15 39 40 16 17 18 1.1963 1.1963 1.5511 1.5525 1.5512 1.1125 1.5509 1.5491 1.5494 1.1118 1.1114 1.1113 1.5466 1.1113 1.1086 1.5482 1.108 1.1113 1.5585 1.1055 1.109 1.5578 1.1088 1.1067 1.5468 1.1073 1.11 1.547 1.1101 1.1075 1.1073 1.11 1.5106 1.1107 1.1036 1.5109 1.1036 1.1106 1.3853 1.4427 1.4427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 5 5 5 8 8 9 3 3 3 4 4 21 3 3 3 10 10 23 3 3 3 11 11 25 4 4 4 13 13 27 4 4 4 14 14 29 6 6 6 12 12 31 7 7 7 12 12 33 10 10 10 11 11 35 8 8 8 15 15 37 9 9 9 15 15 39 13 13 14 15 15 17 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 6 7 19 7 19 19 8 9 20 9 20 20 4 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 12 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 15 37 38 37 38 38 15 39 40 39 40 40 14 16 16 17 18 18 110.0011 112.7754 108.849 110.0007 107.2113 107.8184 112.4569 110.1978 108.7092 109.8032 107.9353 107.5861 116.6223 108.5958 108.183 108.403 108.366 106.1916 112.373 108.7189 109.6691 109.1016 110.1583 106.6423 112.0495 110.5296 108.6556 109.4501 109.3073 106.6938 112.3008 110.7429 109.2473 108.1882 109.2814 106.9251 112.5318 109.357 110.1495 109.1013 108.6711 106.8632 111.1377 110.0638 109.2729 110.3183 109.1706 106.7684 111.5848 109.1196 109.9926 109.0149 110.2832 106.7112 110.9681 110.3409 109.1821 110.2173 109.2071 106.8232 111.0336 108.0289 110.5458 108.1329 111.6642 107.2616 110.6178 110.642 108.178 111.7162 108.2398 107.2939 115.1493 122.4106 122.416 122.0059 122.0188 115.975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A79 A80 A81 1 2 1 17 18 17 16 16 16 30 27 30 -1 -1 -2 180.0422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0218 179.9285 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 D119 D120 D121 D122 D123 6 6 6 7 7 7 19 19 19 5 5 5 7 7 7 19 19 19 5 5 5 6 6 6 19 19 19 8 8 8 9 9 9 20 20 20 5 5 5 9 9 9 20 20 20 5 5 5 8 8 8 20 20 20 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 37 37 38 38 9 9 39 39 40 40 13 13 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 4 21 22 4 21 22 4 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 3 21 22 3 21 22 3 21 22 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 12 31 32 12 31 32 12 31 32 12 33 34 12 33 34 12 33 34 15 37 38 15 37 38 15 37 38 15 39 40 15 39 40 15 39 40 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 14 16 14 16 14 16 13 16 13 16 13 16 17 18 17 177.7744 55.0063 -59.8399 -59.0237 178.2082 63.3619 60.5812 -62.1869 -177.0332 179.6396 58.7675 -57.4799 54.8269 -66.0453 177.7074 -62.1518 176.9761 60.7287 -177.6202 60.0156 -56.7394 -54.4181 -176.7824 66.4627 62.181 -60.1832 -176.9382 -59.8062 63.0619 177.9036 177.3283 -59.8036 55.0381 59.6515 -177.4804 -62.6387 -177.5943 61.3353 -56.1788 -54.5074 -175.5778 66.9081 62.4984 -58.572 -176.0861 179.3216 57.905 -59.2513 54.9144 -66.5022 176.3414 -62.3099 176.2735 59.1172 -55.7275 -178.2441 64.814 64.9244 -57.5922 -174.5341 -178.3324 59.151 -57.791 55.3825 -65.1476 178.1102 178.3591 57.829 -58.9132 -65.1207 174.3493 57.607 52.9515 -65.4608 177.4587 175.4784 57.0661 -60.0144 -68.4444 173.1432 56.0627 -53.3898 -177.7353 65.0033 68.1724 -56.1731 -173.4345 -175.6555 59.999 -57.2624 55.028 177.4922 -65.3926 177.3974 -60.1384 56.9767 -65.5738 56.8904 174.0056 -55.0582 -177.594 65.3476 65.5332 -57.0027 -174.0611 -177.6196 59.8446 -57.2138 -52.4825 125.7736 65.867 -115.8769 -176.3543 1.9019 52.5364 -125.7196 176.2657 -1.9903 -65.8191 115.9249 -179.2358 0.9744 -1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.18459999999993 AuxInfo=1/0/N:12,10,11,6,7,8,9,13,14,5,17,18,3,4,15,16,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(17,18)/CRV:11.2,12.2,15.3,16.3,17.1,18.1/rA:40N1N1CCCCCCCCCCCCC3C3C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s4;s6;s7;s10s11;s8;s9;s13s14;s15;s1s16;s2s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.347727 0.000000 8.565759 8.017355 0.000000 6.032058 6.032486 2.569769 0.000000 7.265592 7.274751 1.542497 1.539753 0.000000 9.729454 9.180406 1.543321 3.907270 2.529101 0.000000 9.100326 8.768228 1.542447 3.165180 2.546643 2.528192 0.000000 5.882934 4.867098 3.165206 1.540878 2.541947 4.422549 4.023588 0.000000 4.868028 5.887221 3.909375 1.541827 2.528566 5.057211 4.428213 2.516486 0.000000 11.035101 10.113152 2.537092 5.096340 3.896920 1.534943 2.958611 5.443112 6.396221 0.000000 10.482175 9.737329 2.536669 4.550480 3.908310 2.960733 1.534631 5.121879 5.909957 2.533073 0.000000 11.451210 10.703499 2.972640 5.420147 4.397541 2.535777 2.533503 5.974735 6.728198 1.535050 1.535136 0.000000 4.956390 3.678047 4.553557 2.543839 3.909740 5.907254 5.126441 1.535390 2.958893 6.849669 6.185581 7.232369 0.000000 3.677577 4.956297 5.104516 2.544341 3.901070 6.401095 5.454623 2.956341 1.535802 7.636740 6.860310 7.873583 2.539038 0.000000 3.516753 3.516640 5.386718 2.938883 4.371436 6.699867 5.925615 2.508218 2.511045 7.832321 7.178292 8.205301 1.500867 1.501066 0.000000 2.587165 2.587164 6.662551 4.250853 5.612178 7.912946 7.273991 3.648809 3.651770 9.059490 8.504195 9.509926 2.507413 2.507212 1.361560 0.000000 1.156485 3.433566 7.665795 5.152224 6.451240 8.870439 8.233850 4.841097 4.172856 10.118090 9.562273 10.549377 3.839408 2.938631 2.452309 1.430680 0.000000 3.433617 1.156480 7.330413 5.152449 6.456885 8.540652 8.032076 4.171032 4.844940 9.570451 9.116392 10.105867 2.938979 3.839268 2.452192 1.430685 2.404038 0.000000 8.524293 7.416915 1.117989 2.724953 2.177188 2.169773 2.172041 2.747269 4.215091 2.773560 2.774124 3.333213 4.089327 5.200090 5.169989 6.385257 7.533576 6.855140 0.000000 6.426656 6.426309 2.721338 1.118574 2.173449 4.212594 2.741824 2.174532 2.173795 5.190322 4.084820 5.199849 2.788070 2.789024 3.283532 4.644948 5.552599 5.552333 2.881184 0.000000 7.247823 7.163968 2.179296 2.178964 1.107178 2.647059 3.491586 2.721387 2.850630 4.111700 4.700830 4.938678 4.163349 4.248780 4.556627 5.646208 6.453440 6.401395 2.599908 3.090734 0.000000 7.486927 8.056967 2.176919 2.178425 1.107270 2.849824 2.722002 3.488576 2.654915 4.243918 4.159814 4.560213 4.706442 4.121488 4.916156 6.149913 6.800873 7.151956 3.090413 2.595595 1.759292 0.000000 9.938032 9.841113 2.184299 4.249517 2.756441 1.106252 2.810190 5.054126 5.163379 2.173712 3.379970 2.825865 6.516904 6.603476 7.121051 8.347115 9.171113 9.113077 3.092968 4.539942 2.900293 2.630471 0.000000 9.603615 8.908551 2.186027 4.122058 2.761020 1.105272 3.492465 4.388105 5.169266 2.173561 3.965248 3.491259 5.919695 6.524914 6.686847 7.792138 8.745907 8.329167 2.505679 4.671579 2.418415 3.228532 1.767850 0.000000 8.473808 8.162752 2.183926 2.819992 2.784098 3.492066 1.105699 3.667764 4.053198 3.965729 2.176202 3.491739 4.497824 4.822453 5.281017 6.633820 7.597860 7.407117 2.510171 2.059168 3.836828 3.027473 3.817240 4.340586 0.000000 9.297915 9.442748 2.182986 3.548873 2.774074 2.807622 1.106309 4.694876 4.522685 3.373753 2.173355 2.820383 5.788105 5.650221 6.366950 7.719101 8.531715 8.619170 3.094254 3.154461 3.718269 2.486114 2.636707 3.816790 1.767561 0.000000 6.906576 5.371908 2.819406 2.183425 2.781338 4.047557 3.666446 1.108122 3.484554 4.809104 4.490367 5.337643 2.173766 3.966742 3.460373 4.549145 5.828830 4.853398 2.062610 2.511270 3.028035 3.834514 4.860537 4.063328 3.385401 4.534960 0.000000 5.833505 4.757389 3.546276 2.185746 2.769368 4.510312 4.693962 1.107724 2.801289 5.632333 5.779050 6.409495 2.175062 3.375611 2.833049 3.713912 4.830115 4.126454 3.156102 3.099254 2.484162 3.716889 5.130855 4.206516 4.535934 5.301238 1.766586 0.000000 4.758114 5.841439 4.251025 2.186214 2.755357 5.159364 5.059512 2.801820 1.107880 6.595759 6.517227 7.146376 3.380441 2.174768 2.837374 3.718850 4.128978 4.837070 4.542998 3.098574 2.630083 2.907243 5.241780 5.048458 4.866164 5.141151 3.812154 2.631242 0.000000 5.368883 6.907170 4.131726 2.186918 2.766635 5.179360 4.402255 3.485390 1.106891 6.531678 5.933267 6.713255 3.966371 2.170090 3.459237 4.548003 4.851138 5.828793 4.680953 2.510961 3.233041 2.431956 5.062370 5.427314 4.076130 4.228139 4.338781 3.813557 1.766980 0.000000 11.872750 10.995102 3.496001 6.017116 4.698381 2.174786 3.957392 6.372161 7.226634 1.106023 3.490903 2.176146 7.824380 8.541692 8.762651 9.960957 10.984158 10.466751 3.786206 6.193874 4.749349 4.935278 2.485686 2.508168 5.007978 4.190627 5.777114 6.437656 7.319260 7.314842 0.000000 11.058598 9.699978 2.827272 5.236285 4.234704 2.175769 3.395295 5.271064 6.641420 1.106872 2.834080 2.174947 6.615887 7.762400 7.747113 8.916973 10.075573 9.269382 2.604087 5.345392 4.379718 4.816854 3.087701 2.486492 4.228098 4.074955 4.472142 5.442106 6.831479 6.943969 1.767586 0.000000 10.471014 9.281720 2.825257 4.671007 4.244235 3.394790 2.176200 4.916117 6.143485 2.833216 1.106752 2.174920 5.879659 6.949488 7.041546 8.315204 9.480843 8.769034 2.602980 4.205340 4.967182 4.736982 4.078135 4.223532 2.492479 3.088164 4.103993 5.601232 6.749474 6.347347 3.840504 2.686274 0.000000 10.983775 10.399274 3.495760 5.216577 4.715000 3.960265 2.175117 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4.437150 4.154901 5.091354 1.779264 0.000000 4.683189 5.807905 4.242130 2.183728 2.758396 5.143034 5.139197 2.822159 1.108774 6.595672 6.592837 7.198460 3.395001 2.187821 2.830402 3.664986 4.043247 4.775235 4.485685 3.083062 2.510610 3.025481 5.256687 4.972517 4.989358 5.246669 3.842279 2.658909 0.000000 5.360356 6.939860 4.235660 2.192403 2.780838 5.168286 4.673284 3.500744 1.106716 6.600712 6.218656 6.882311 3.979336 2.180691 3.468350 4.553845 4.835136 5.831218 4.819012 2.491857 3.112158 2.493279 4.988032 5.319329 4.491457 4.445989 4.356172 3.838440 1.779363 0.000000 11.881740 11.120126 3.530618 6.116895 4.728202 2.189364 3.989217 6.549278 7.265570 1.107345 3.512437 2.192808 8.059048 8.654362 8.916594 10.068480 11.017970 10.574764 3.811141 6.343109 4.832882 4.850930 2.501724 2.526718 5.038338 4.223617 6.064528 6.549680 7.305329 7.318171 0.000000 11.113777 9.792447 2.854474 5.395869 4.266778 2.181128 3.397102 5.448301 6.730784 1.109978 2.830063 2.179985 6.899332 7.957116 7.947295 9.047911 10.143943 9.370328 2.628517 5.645394 4.399483 4.772703 3.094185 2.507130 4.225172 4.079642 4.775687 5.454457 6.797346 7.033201 1.779741 0.000000 10.638357 9.111988 2.849617 4.803974 4.290763 3.387512 2.180645 4.797788 6.332879 2.827511 1.110144 2.178265 5.904131 7.213251 7.152583 8.371105 9.586784 8.684854 2.631761 4.559739 4.960400 4.819461 4.066158 4.220334 2.495322 3.095912 3.888397 5.310157 6.794866 6.660996 3.838541 2.655623 0.000000 11.146311 10.127051 3.526642 5.247137 4.766195 3.979483 2.189965 5.654312 6.654971 3.512337 1.107514 2.192667 6.637307 7.510629 7.735370 9.058160 10.167841 9.567194 3.816378 4.698607 5.656550 4.929188 4.207598 5.031600 2.514468 2.505471 4.916696 6.353345 7.303652 6.725090 4.358354 3.840241 1.779351 0.000000 12.535278 11.385846 4.017118 6.499238 5.498101 3.514089 3.519580 6.829531 7.888557 2.193057 2.191658 1.107293 8.119030 9.031615 9.212798 10.466116 11.568243 10.899360 4.194350 6.327108 6.029196 5.675221 3.838555 4.358778 4.352158 3.850689 6.076380 7.179110 8.244743 7.969467 2.539212 2.502114 2.498774 2.535191 0.000000 11.764759 11.257680 3.422497 5.738114 4.629808 2.831574 2.841027 6.453439 6.947845 2.180146 2.180651 1.109993 7.764731 8.180871 8.636091 9.949311 10.899785 10.603172 4.058748 5.517810 5.259568 4.488181 2.653798 3.839150 3.842848 2.671774 5.935947 6.858613 7.353582 6.814260 2.502528 3.092705 3.091838 2.504161 1.780344 0.000000 5.566611 4.364573 4.793080 2.848309 4.284973 6.324983 4.783525 2.175789 3.389851 7.194694 5.882661 7.184128 1.110688 2.836545 2.135397 3.211386 4.459844 3.655405 4.555764 2.634637 4.814751 4.956992 6.779462 6.643782 3.865475 5.304313 2.462284 3.090709 4.075786 4.210834 8.245562 7.096698 5.700093 6.218995 7.986629 7.623296 0.000000 5.300802 2.949144 5.261818 3.535678 4.772519 6.671417 5.668482 2.203236 3.976522 7.521990 6.648142 7.807989 1.103632 3.503785 2.175056 2.664659 4.105337 2.499280 4.723499 3.829818 4.932881 5.661481 7.312702 6.732056 4.926320 6.369450 2.516808 2.510252 4.214224 5.022158 8.529763 7.210301 6.252306 7.183509 8.557787 8.406099 1.783003 0.000000 2.950065 5.302076 6.127976 3.538751 4.742251 7.279724 6.558274 3.985540 2.203833 8.656053 8.057627 8.956755 3.504116 1.103625 2.175922 2.665990 2.500467 4.106651 6.360217 3.825730 4.868023 4.849362 7.315353 7.310769 6.052814 6.562303 5.027017 4.230383 2.508842 2.525544 9.468389 8.870663 8.263029 8.520604 9.991433 9.051337 3.842579 4.336443 0.000000 4.363866 5.569928 5.389646 2.850448 4.263823 6.725210 5.438763 3.395943 2.177057 7.941127 6.882671 7.966810 2.837785 1.110580 2.136932 3.213137 3.655809 4.462536 5.650742 2.630567 4.773645 4.393933 6.780620 7.010148 4.749604 5.446557 4.211014 4.086513 3.089877 2.473298 8.853818 8.173741 7.104266 7.183794 8.953396 8.065040 2.672519 3.843467 1.783281 0.000000 1.0575146 0.1480032 0.1397839 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= 216 216 216 216 216 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 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= 11628 NPrTT= 58414 LenC2= 10126 LenP2D= 32701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.11D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 216 216 217 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -730.968683999652 -730.982689719652 -0.014005719999 -731.225348448517 -0.242658728865 -731.006879164402 0.218469284115 -731.321105051800 -0.314225887397 -731.343502524233 -0.022397472433 -731.344236806936 -0.000734282703 -731.344295578243 -0.000058771307 -731.344298300415 -0.000002722172 -731.344342379776 -0.000044079361 -731.344342284831 0.000000094945 -731.344342600431 -0.000000315600 -731.344342755025 -0.000000154594 -731.344342765539 -0.000000010514 -731.344342767343 -0.000000001804 -731.344342767449 -0.000000000106 -731.344342767502 -0.000000000053 -731.344342767500 0.000000000003 -731.344342767 18 7.279909516675e+02 -4.165290641530e+03 1.471522185926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.68110316e+00 -3.61430719e-01 -5.60636949e-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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.060063124 -0.064657170 -0.001987866 -0.031962762 0.077890129 0.026609899 -0.001362534 -0.006263332 0.004496104 0.000490760 -0.005357459 0.003632778 0.000791361 0.001853609 -0.001076068 -0.000597168 0.004593940 0.002031040 -0.003097736 0.004067651 -0.001998786 0.009031268 0.002043232 -0.000847041 0.005615499 -0.002474783 -0.002127074 0.006496965 -0.000774531 0.005950286 0.002601006 0.000120494 -0.008251652 0.006025058 0.003217282 -0.001377818 -0.003158931 0.016300903 0.000431935 -0.009847648 -0.012439606 -0.005119665 0.010346383 -0.000769282 -0.007509671 -0.013048021 0.001692285 0.004777735 0.054211719 0.054927043 0.000990715 0.030137036 -0.067050014 -0.023483753 0.003121828 -0.003575713 -0.000139540 -0.003027285 -0.000899194 0.004340764 -0.002038061 0.001552982 0.002026770 0.001605115 -0.001280626 -0.002175516 0.000255691 -0.002514508 -0.001875253 -0.001763156 0.000466530 0.001751409 -0.000135190 0.000774728 -0.001650430 0.001071458 -0.002578298 0.001700013 -0.002738892 0.000299290 -0.001018907 -0.000817064 -0.002347055 0.000238797 0.000155735 0.001733648 0.001105055 0.000075838 0.000312325 -0.001078297 0.001366431 -0.000027553 0.000852421 -0.001535683 0.001541319 -0.000668941 -0.000940520 0.001591686 0.001425945 0.000656220 -0.000027809 -0.001476029 0.001126143 0.000954931 -0.000285384 -0.000675920 -0.002215934 0.000073299 0.001539546 -0.003192470 0.000792507 -0.002151237 -0.004092488 -0.001320483 -0.000470479 0.004799705 0.000376437 0.002710350 0.001804111 0.001864263 0.077890129 0.015579999 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -731.354721683580 -731.355189505895 -0.000467822316 -731.355189977900 -0.000000472004 -731.355192049039 -0.000002071139 -731.355203916498 -0.000011867459 -731.355202513632 0.000001402866 -731.355204327586 -0.000001813954 -731.355204314135 0.000000013451 -731.355204356561 -0.000000042426 -731.355204372435 -0.000000015874 -731.355204372481 -0.000000000046 -731.355204372461 0.000000000020 -731.355204372487 -0.000000000026 -731.355204372 13 7.272865484934e+02 -4.144901282529e+03 1.461743943675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -14.031209 -14.031149 -9.988986 -9.974529 -9.966706 -9.966628 -9.929579 -9.929397 -9.918678 -9.917281 -9.916977 -9.904777 -9.901208 -9.895159 -9.894160 -9.893083 -9.892618 -9.892118 -0.858366 -0.847588 -0.806294 -0.765947 -0.749758 -0.706272 -0.703501 -0.672347 -0.669137 -0.611246 -0.591234 -0.562439 -0.548432 -0.536310 -0.529094 -0.515297 -0.495817 -0.474651 -0.428500 -0.422536 -0.415696 -0.413735 -0.395034 -0.393476 -0.384955 -0.381567 -0.375883 -0.365557 -0.363023 -0.341199 -0.334032 -0.332151 -0.329838 -0.326765 -0.322942 -0.316465 -0.314838 -0.313050 -0.306512 -0.301738 -0.298803 -0.297959 -0.293474 -0.283298 -0.273618 -0.260129 -0.257088 -0.245973 -0.110439 -0.050739 -0.017177 -0.005259 0.061012 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.16047 0.82959 0.95502 0.77333 0.91956 0.94337 0.83338 0.18463 0.18215 0.22471 1.16047 0.82959 0.95501 0.77312 0.82839 1.02785 0.84014 0.20494 0.16334 0.22325 1.17433 0.81409 0.72125 0.56134 0.86114 0.88886 0.86133 -0.00823 0.09011 -0.00262 1.17432 0.81409 0.72016 0.57361 0.86525 0.84960 0.90057 -0.01053 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0.78296 0.34453 0.86249 0.87009 0.79666 0.19748 0.19423 0.21007 1.17458 0.81359 0.78284 0.34517 0.80631 0.92212 0.80077 0.24288 0.15253 0.20645 0.51748 0.27809 0.51700 0.26897 0.51293 0.28356 0.51280 0.28478 0.51282 0.29664 0.51511 0.28559 0.51731 0.28494 0.51274 0.29311 0.51527 0.25374 0.51220 0.26370 0.51234 0.26465 0.51389 0.26192 0.51499 0.28549 0.51348 0.29341 0.51335 0.29613 0.51494 0.28601 0.51521 0.28302 0.51328 0.29769 0.50668 0.26667 0.51172 0.23081 0.51171 0.23170 0.50680 0.26436 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 H H H H H H H H H H H H H H H H H H H H H H -0.006204 -0.006091 0.038376 0.026367 -0.523043 -0.453554 -0.460065 -0.474156 -0.467897 -0.405954 -0.406615 -0.384346 -0.589423 -0.586333 0.427502 0.114386 -0.246691 -0.247227 0.204432 0.214029 0.203509 0.202421 0.190537 0.199294 0.197753 0.194147 0.230987 0.224101 0.223009 0.224191 0.199523 0.193114 0.190513 0.199055 0.201776 0.189033 0.226649 0.257462 0.256590 0.228841 0.00000 2.68531565e+00 -4.85475353e-01 -7.28354206e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8254 -1.2340 -1.8513 7.1788 -149.2971 -120.0226 -108.1992 2.5247 6.9841 -0.6211 -23.4575 5.8170 17.6404 2.5247 6.9841 -0.6211 200.8422 -19.9673 -5.7154 52.1099 4.9974 -33.7320 -17.9849 0.1900 -13.8816 4.5753 -10353.8831 -1150.2744 -525.3073 -145.4222 217.0651 69.4775 0.4865 54.2438 11.0383 -2028.8176 -1604.1833 -273.4593 -5.5653 67.4025 -5.7133 0 -731.3552044 3.187E-9 9.998E-6 -17.4400538,4.3248304,13.1152234,1.8770358,5.1924999,-0.4617781 C01 [X(C16H22N2)] 2.6853157 -0.4854754 -0.7283542 @ 0.000023624 0.000017926 0.000014994 -0.000001498 -0.000022825 -0.000030436 0.000008139 -0.000001040 -0.000000930 -0.000010781 0.000005531 -0.000000405 0.000000364 -0.000012853 0.000013848 -0.000017137 0.000002801 -0.000008120 0.000007707 -0.000004551 -0.000009312 -0.000013778 0.000008291 -0.000001983 -0.000002155 0.000006056 -0.000008676 -0.000006698 0.000015111 -0.000006526 0.000006012 -0.000006847 -0.000003474 0.000001976 -0.000002898 0.000007477 0.000026659 0.000019700 0.000006934 0.000008154 -0.000015319 0.000016105 -0.000002727 -0.000006393 0.000006563 0.000013006 -0.000006520 -0.000005172 -0.000034798 -0.000002816 -0.000042892 0.000001135 0.000014406 0.000022674 -0.000000286 0.000007743 0.000003606 0.000000184 -0.000014228 -0.000006078 0.000002983 0.000000672 -0.000002646 -0.000005222 0.000003516 0.000009500 0.000002797 0.000001431 0.000008710 -0.000000310 0.000004924 0.000003689 0.000011248 -0.000002649 0.000011016 -0.000000112 0.000003836 -0.000002606 -0.000003358 -0.000000795 -0.000006015 -0.000002582 0.000002718 -0.000006940 0.000000251 0.000000247 0.000002056 -0.000001200 -0.000001563 0.000004002 -0.000006893 0.000000990 0.000000320 0.000000496 0.000002814 0.000006306 -0.000006148 -0.000000485 0.000002500 0.000004887 -0.000004577 0.000008170 -0.000006378 -0.000001993 0.000003487 -0.000000634 -0.000003798 0.000004951 0.000000918 -0.000003523 -0.000010499 -0.000003932 -0.000007293 -0.000004018 0.000002544 0.000005430 0.000005322 0.000003541 -0.000001176 -0.000005502 220.18459999999993 AuxInfo=1/0/N:12,10,11,6,7,8,9,13,14,5,17,18,3,4,15,16,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(17,18)/CRV:11.2,12.2,15.3,16.3,17.1,18.1/rA:40N1N1CCCCCCCCCCCCC3C3C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s4;s6;s7;s10s11;s8;s9;s13s14;s15;s1s16;s2s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000297746 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:12,10,11,6,7,8,9,13,14,5,17,18,3,4,15,16,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(17,18)/CRV:11.2,12.2,15.3,16.3,17.1,18.1/rA:40N1N1CCCCCCCCCCCCC3C3C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s4;s6;s7;s10s11;s8;s9;s13s14;s15;s1s16;s2s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14704.inp" -scrdir="/scratch/" chk=000297746-Freq.chk nprocshared=4 mem=3GB #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 000297746 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000057 0.071534 0.027012 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.560821e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1224.5155902612 224 520 224 66 66 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 0 220.18459999999993 AuxInfo=1/0/N:12,10,11,6,7,8,9,13,14,5,17,18,3,4,15,16,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(17,18)/CRV:11.2,12.2,15.3,16.3,17.1,18.1/rA:40N1N1CCCCCCCCCCCCC3C3C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s4;s6;s7;s10s11;s8;s9;s13s14;s15;s1s16;s2s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.474894 0.000000 8.593503 7.976515 0.000000 6.062398 6.059019 2.639560 0.000000 7.255638 7.273352 1.551139 1.550893 0.000000 9.722079 9.257197 1.552452 3.975537 2.542330 0.000000 9.196225 8.562694 1.551169 3.166975 2.583610 2.542349 0.000000 5.920331 4.863213 3.166736 1.549103 2.576905 4.561422 3.796972 0.000000 4.862618 5.910463 3.974791 1.549351 2.542637 5.076856 4.560343 2.535049 0.000000 11.078843 10.185199 2.574870 5.210060 3.934097 1.546613 2.984343 5.576941 6.468777 0.000000 10.620820 9.559505 2.570235 4.620367 3.959042 2.973998 1.548190 4.970221 6.070486 2.549235 0.000000 11.542570 10.644554 3.012398 5.492086 4.442193 2.551486 2.559763 5.954532 6.837287 1.546823 1.547027 0.000000 5.025636 3.721147 4.629817 2.580882 3.966379 6.082035 4.977254 1.558507 2.977884 7.054761 6.126631 7.282873 0.000000 3.721004 5.026063 5.219657 2.583985 3.945776 6.480202 5.583682 2.986408 1.557799 7.782797 7.052189 8.023548 2.550402 0.000000 3.572051 3.572268 5.456636 2.972420 4.409483 6.809300 5.903711 2.529995 2.523297 7.983054 7.225275 8.288075 1.510611 1.510866 0.000000 2.638980 2.639025 6.686992 4.275330 5.619903 7.979892 7.235524 3.658252 3.651793 9.160274 8.519777 9.560340 2.538543 2.538834 1.385288 0.000000 1.196276 3.518492 7.675257 5.162197 6.431543 8.877123 8.260447 4.847595 4.152333 10.168721 9.635377 10.608231 3.873298 2.960404 2.473645 1.442705 0.000000 3.518455 1.196279 7.302346 5.160241 6.442797 8.601497 7.879473 4.155548 4.839013 9.644690 9.007395 10.081953 2.960425 3.873710 2.473836 1.442746 2.446667 0.000000 8.577228 7.403030 1.112491 2.895774 2.181441 2.160977 2.167919 2.832659 4.315762 2.803093 2.806608 3.371706 4.301480 5.401771 5.325969 6.460951 7.576935 6.866964 0.000000 6.498349 6.500524 2.886123 1.111798 2.178885 4.308068 2.822014 2.167152 2.162751 5.383587 4.283296 5.345908 2.820303 2.817399 3.322325 4.704388 5.602655 5.604104 3.257504 0.000000 7.103042 7.145274 2.177303 2.174559 1.111373 2.722489 3.528012 2.830413 2.760678 4.178410 4.743216 5.014499 4.252712 4.209425 4.556445 5.588961 6.325214 6.351609 2.512601 3.088696 0.000000 7.544344 8.104670 2.171824 2.174013 1.111293 2.755875 2.836944 3.520472 2.720862 4.194750 4.245676 4.572162 4.750100 4.189262 4.977676 6.205371 6.843873 7.185889 3.088516 2.509473 1.777335 0.000000 9.901616 9.896278 2.179976 4.234865 2.755573 1.111254 2.817519 5.133669 5.137125 2.179852 3.381688 2.826901 6.597395 6.599959 7.160939 8.370706 9.144704 9.141899 3.079052 4.467434 3.031077 2.501382 0.000000 9.549586 9.095563 2.190393 4.219665 2.758811 1.108646 3.505446 4.663279 5.147041 2.191550 3.983692 3.514106 6.218921 6.592895 6.848904 7.898189 8.740520 8.472076 2.493661 4.797478 2.470108 3.081668 1.780352 0.000000 8.633553 7.859208 2.199837 2.838327 2.844559 3.511700 1.108009 3.306089 4.263575 3.990432 2.183343 3.513846 4.231155 5.018009 5.235512 6.576316 7.656696 7.186335 2.510914 2.233230 3.855823 3.225612 3.833914 4.358902 0.000000 9.358968 9.219219 2.178066 3.449679 2.790701 2.819945 1.111310 4.436230 4.600482 3.397418 2.183947 2.841454 5.548523 5.679708 6.265228 7.630159 8.517329 8.433726 3.083329 2.987653 3.792476 2.589137 2.639420 3.827549 1.780482 0.000000 6.943208 5.352593 2.851867 2.198832 2.849200 4.282114 3.312431 1.105481 3.503960 5.029746 4.233177 5.304506 2.174075 3.983297 3.467723 4.552559 5.832768 4.830101 2.259165 2.501876 3.232794 3.858377 4.999193 4.506829 2.788592 4.161655 0.000000 5.828229 4.687361 3.449943 2.182253 2.786674 4.602024 4.435849 1.108999 2.824102 5.670916 5.537759 6.316334 2.190953 3.409288 2.843373 3.679314 4.793359 4.052224 2.994518 3.085322 2.585618 3.788640 5.246666 4.437149 4.154901 5.091354 1.779264 0.000000 4.683189 5.807906 4.242130 2.183727 2.758395 5.143033 5.139196 2.822158 1.108774 6.595671 6.592836 7.198459 3.395000 2.187821 2.830402 3.664986 4.043247 4.775235 4.485684 3.083061 2.510610 3.025480 5.256686 4.972516 4.989358 5.246668 3.842278 2.658908 0.000000 5.360357 6.939861 4.235660 2.192403 2.780838 5.168285 4.673284 3.500745 1.106716 6.600711 6.218656 6.882311 3.979336 2.180691 3.468351 4.553846 4.835136 5.831218 4.819012 2.491856 3.112158 2.493279 4.988031 5.319329 4.491457 4.445988 4.356172 3.838440 1.779363 0.000000 11.881740 11.120126 3.530618 6.116895 4.728202 2.189365 3.989217 6.549278 7.265569 1.107345 3.512437 2.192808 8.059047 8.654362 8.916593 10.068480 11.017970 10.574764 3.811140 6.343109 4.832882 4.850930 2.501725 2.526718 5.038338 4.223616 6.064528 6.549680 7.305328 7.318170 0.000000 11.113777 9.792448 2.854475 5.395869 4.266778 2.181129 3.397102 5.448302 6.730785 1.109978 2.830064 2.179985 6.899332 7.957116 7.947295 9.047912 10.143943 9.370329 2.628517 5.645394 4.399484 4.772704 3.094186 2.507131 4.225172 4.079642 4.775688 5.454457 6.797346 7.033201 1.779742 0.000000 10.638357 9.111988 2.849617 4.803974 4.290764 3.387512 2.180645 4.797789 6.332879 2.827512 1.110145 2.178265 5.904131 7.213251 7.152583 8.371106 9.586784 8.684855 2.631761 4.559739 4.960400 4.819462 4.066158 4.220334 2.495322 3.095912 3.888397 5.310157 6.794866 6.660996 3.838541 2.655623 0.000000 11.146311 10.127052 3.526642 5.247137 4.766195 3.979483 2.189965 5.654312 6.654970 3.512337 1.107514 2.192666 6.637307 7.510629 7.735370 9.058161 10.167841 9.567194 3.816378 4.698608 5.656549 4.929188 4.207597 5.031600 2.514469 2.505471 4.916696 6.353345 7.303652 6.725089 4.358354 3.840241 1.779351 0.000000 12.535278 11.385846 4.017118 6.499238 5.498101 3.514090 3.519580 6.829531 7.888557 2.193058 2.191658 1.107293 8.119030 9.031615 9.212798 10.466116 11.568243 10.899359 4.194349 6.327108 6.029195 5.675221 3.838555 4.358779 4.352158 3.850689 6.076379 7.179110 8.244743 7.969467 2.539213 2.502114 2.498774 2.535191 0.000000 11.764759 11.257680 3.422497 5.738113 4.629808 2.831574 2.841027 6.453439 6.947844 2.180145 2.180651 1.109994 7.764731 8.180871 8.636090 9.949312 10.899784 10.603172 4.058747 5.517810 5.259568 4.488181 2.653798 3.839150 3.842849 2.671774 5.935947 6.858613 7.353581 6.814260 2.502528 3.092705 3.091839 2.504161 1.780344 0.000000 5.566611 4.364573 4.793080 2.848309 4.284973 6.324983 4.783524 2.175789 3.389851 7.194694 5.882661 7.184127 1.110688 2.836545 2.135396 3.211386 4.459844 3.655405 4.555765 2.634637 4.814751 4.956992 6.779462 6.643782 3.865475 5.304313 2.462285 3.090710 4.075786 4.210834 8.245562 7.096698 5.700093 6.218996 7.986629 7.623296 0.000000 5.300803 2.949145 5.261817 3.535678 4.772518 6.671416 5.668482 2.203236 3.976522 7.521989 6.648142 7.807988 1.103632 3.503785 2.175056 2.664659 4.105338 2.499281 4.723499 3.829818 4.932880 5.661481 7.312702 6.732056 4.926320 6.369450 2.516808 2.510252 4.214224 5.022158 8.529762 7.210301 6.252306 7.183509 8.557787 8.406099 1.783003 0.000000 2.950065 5.302077 6.127976 3.538751 4.742251 7.279724 6.558273 3.985540 2.203833 8.656052 8.057627 8.956754 3.504116 1.103625 2.175922 2.665990 2.500466 4.106651 6.360217 3.825729 4.868023 4.849362 7.315352 7.310768 6.052813 6.562303 5.027017 4.230383 2.508842 2.525544 9.468388 8.870663 8.263029 8.520604 9.991433 9.051337 3.842578 4.336443 0.000000 4.363866 5.569928 5.389646 2.850448 4.263822 6.725209 5.438763 3.395942 2.177057 7.941126 6.882670 7.966809 2.837784 1.110580 2.136931 3.213137 3.655809 4.462536 5.650742 2.630566 4.773645 4.393932 6.780619 7.010147 4.749603 5.446556 4.211014 4.086513 3.089877 2.473298 8.853817 8.173741 7.104265 7.183794 8.953395 8.065039 2.672518 3.843466 1.783281 0.000000 C16H22N2 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 0 220.18459999999993 AuxInfo=1/0/N:12,10,11,6,7,8,9,13,14,5,17,18,3,4,15,16,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(17,18)/CRV:11.2,12.2,15.3,16.3,17.1,18.1/rA:40N1N1CCCCCCCCCCCCC3C3C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s4;s4;s6;s7;s10s11;s8;s9;s13s14;s15;s1s16;s2s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0575145 0.1480032 0.1397840 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= 11628 NPrTT= 58414 LenC2= 10126 LenP2D= 32701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.11D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 216 216 216 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -730.997810842032 -730.984052769813 0.013758072219 -731.190757352967 -0.206704583154 -730.485942079163 0.704815273804 -731.294208204949 -0.808266125786 -731.353398016408 -0.059189811458 -731.354978127936 -0.001580111528 -731.355078405508 -0.000100277572 -731.355093901150 -0.000015495642 -731.355235543006 -0.000141641856 -731.355232948459 0.000002594546 -731.355236076963 -0.000003128504 -731.355236000019 0.000000076944 -731.355236092385 -0.000000092366 -731.355236096429 -0.000000004044 -731.355236097011 -0.000000000582 -731.355236097043 -0.000000000032 -731.355236097082 -0.000000000039 -731.355236097 18 7.272864035467e+02 -4.144901118742e+03 1.461743888837e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 402653184 MDV= 84948363 LenX= 84948363 LenY= 84897746 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= 25200 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239498. 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= 25200 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= 1.04D-14 1.00D-09 XBig12= 3.57D+02 1.42D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 2.79D+02 4.47D+00. 120 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 2.04D+00 2.21D-01. 120 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.08D-03 3.91D-03. 60 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 2.56D-07 5.93D-05. 4 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 2.60D-11 6.16D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 9.25D-15 7.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.84D-14 Solved reduced A of dimension 546 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.425 -0.178 170.547 -11.792 -3.717 134.006 366.040 2.522 331.253 -43.471 -19.003 237.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2940.900S 2018-04-21T11:52:52.000+02:00 -14.03121 -14.03115 -9.98899 -9.97453 -9.96671 -9.96663 -9.92958 -9.92940 -9.91867 -9.91728 -9.91698 -9.90478 -9.90121 -9.89516 -9.89416 -9.89308 -9.89262 -9.89212 -0.85837 -0.84759 -0.80630 -0.76595 -0.74976 -0.70627 -0.70350 -0.67235 -0.66914 -0.61125 -0.59123 -0.56244 -0.54843 -0.53631 -0.52909 -0.51530 -0.49582 -0.47466 -0.42851 -0.42253 -0.41570 -0.41374 -0.39503 -0.39348 -0.38495 -0.38157 -0.37588 -0.36555 -0.36302 -0.34120 -0.33403 -0.33215 -0.32984 -0.32677 -0.32294 -0.31647 -0.31484 -0.31305 -0.30651 -0.30174 -0.29880 -0.29796 -0.29347 -0.28330 -0.27362 -0.26013 -0.25709 -0.24597 -0.11044 -0.05074 -0.01718 -0.00526 0.06101 0.06381 0.07411 0.07931 0.08450 0.08851 0.09136 0.09677 0.09867 0.09983 0.10440 0.10772 0.11660 0.12233 0.12790 0.13454 0.13830 0.14366 0.15014 0.15387 0.16092 0.16535 0.17296 0.17697 0.18208 0.18560 0.19165 0.19320 0.19451 0.20306 0.20669 0.21160 0.21565 0.21747 0.21925 0.22975 0.24051 0.24112 0.24965 0.25801 0.26400 0.26791 0.27834 0.28087 0.28471 0.29368 0.29608 0.30485 0.30888 0.31429 0.32098 0.33844 0.34298 0.34567 0.35535 0.35975 0.36689 0.36839 0.37520 0.37926 0.39262 0.39421 0.40539 0.41311 0.41867 0.43493 0.44675 0.45553 0.46080 0.47026 0.47468 0.47809 0.48798 0.49024 0.50261 0.51272 0.51344 0.53217 0.54220 0.54657 0.57058 0.57888 0.59543 0.61421 0.62297 0.62718 0.64982 0.66552 0.70667 0.70904 0.73406 0.75408 0.75542 0.76671 0.80942 0.82208 0.83104 0.83629 0.85811 0.89606 0.92710 0.94626 0.95348 0.95903 0.96701 0.98663 1.00476 1.01359 1.02157 1.04505 1.04773 1.06662 1.07931 1.10883 1.11012 1.12784 1.12890 1.14402 1.14716 1.15754 1.16723 1.17694 1.20022 1.20160 1.22849 1.23386 1.25713 1.28420 1.30466 1.34010 1.37434 1.40123 1.41033 1.44670 1.46915 1.56290 22.33116 22.46242 22.52745 22.58552 22.59495 22.60166 22.60313 22.61662 22.61824 22.65632 22.66851 22.67541 22.68905 22.69296 22.70335 22.72036 31.46566 31.48697 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 H H H H H H H H H H H H H H H H H H H H H H -0.006207 -0.006089 0.038330 0.026507 -0.523003 -0.453558 -0.460067 -0.473976 -0.468129 -0.406027 -0.406633 -0.384288 -0.589592 -0.586184 0.427484 0.114323 -0.246678 -0.247223 0.204416 0.213974 0.203512 0.202408 0.190538 0.199303 0.197763 0.194156 0.230957 0.224053 0.223054 0.224230 0.199537 0.193131 0.190512 0.199056 0.201781 0.189032 0.226696 0.257493 0.256577 0.228830 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 N N C C C C C C C C C C C C C C C C -0.006207 -0.006089 0.242746 0.240481 -0.117082 -0.063718 -0.068148 -0.018966 -0.020845 -0.013358 -0.017066 0.006525 -0.105403 -0.100776 0.427484 0.114323 -0.246678 -0.247223 0.00000 -2.68824442e+00 -4.80547501e-01 7.20661951e-01 2.41425433e+02 -1.77634316e-01 1.70546818e+02 -1.17920742e+01 -3.71680693e+00 1.34006056e+02 -21.2574 -12.7509 -0.0004 0.0002 0.0008 6.2760 21.4615 30.7648 49.5738 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 18.5302 30.5260 49.1189 62.1147 86.1582 109.2172 128.9281 143.3922 175.0382 197.3545 213.0534 222.7610 241.1665 268.1901 309.8587 358.2682 368.4788 402.3344 415.3679 428.3337 431.9427 454.4341 468.8144 495.4960 515.9604 547.0411 574.7728 591.3182 638.4413 725.1463 759.5594 780.4371 782.3382 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