Gaussian 09 GINC-KIMIK2033 CBGUSER 000125273 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 358.1944999999997 0 1 AuxInfo=1/0/N:27,18,25,21,24,17,15,26,16,23,20,22,19,13,11,10,12,14,9,6,8,4,3,5,2,7,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2,21.1/rA:44OOOOOOOO1N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s11;s1s2s12;s6s13;s2;s16;s16;s7s17;s9s19;s18s20;s7;s9s22;s22;s23;s8s24;s25s26;s10;s11;s12;s13;s14;s15;s15;s3;s4;s5;s6;s17;s18;s21;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20740.inp" -scrdir="/scratch/" chk=000125273.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000125273 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 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 22 22 23 24 24 25 25 26 27 13 14 14 16 10 35 11 36 12 37 15 38 19 22 26 20 23 11 12 28 13 29 14 30 15 31 32 33 34 17 18 19 39 21 40 20 21 41 23 24 25 26 42 27 43 27 44 1.4331 1.427 1.4273 1.3678 1.4249 0.9725 1.429 0.972 1.4275 0.9725 1.4164 0.9726 1.3743 1.3859 1.226 1.4045 1.2977 1.5291 1.5283 1.0973 1.5326 1.0952 1.5303 1.0967 1.5242 1.098 1.0979 1.0946 1.0939 1.3901 1.3906 1.3958 1.0864 1.3964 1.0865 1.3999 1.3987 1.0873 1.4883 1.3364 1.4811 1.4769 1.085 1.3341 1.0847 1.4754 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 14 10 11 12 15 19 20 3 3 3 11 11 12 4 4 4 10 10 13 5 5 5 10 10 14 1 1 1 11 11 15 1 1 1 2 2 12 6 6 6 13 13 33 2 2 17 16 16 19 16 16 21 7 7 17 9 9 19 18 18 20 7 7 23 9 9 22 22 22 26 23 23 27 8 8 24 25 25 26 1 2 3 4 5 6 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 14 16 35 36 37 38 22 23 11 12 28 12 28 28 10 13 29 13 29 29 10 14 30 14 30 30 11 15 31 15 31 31 2 12 32 12 32 32 13 33 34 33 34 34 17 18 18 19 39 39 21 40 40 17 20 20 19 21 21 20 41 41 23 24 24 22 25 25 26 42 42 27 43 43 24 27 27 26 44 44 113.0828 116.569 107.4396 108.3279 107.398 107.6164 117.0771 116.9185 110.1404 109.2054 106.9076 111.0549 109.5909 109.8508 109.5962 109.0104 106.8591 109.7657 110.2106 111.3385 109.2144 108.4999 106.664 110.7347 110.4888 111.1167 109.8901 107.3688 107.7926 112.3685 110.5534 108.7113 109.7385 110.9919 109.7432 107.8619 109.284 109.1824 108.6244 107.2954 108.6503 112.0418 111.2813 108.8147 119.779 119.7712 120.4498 119.4592 121.0287 119.5031 119.8913 120.4475 119.6611 117.1179 121.9567 120.9255 121.9715 119.236 118.7924 120.4817 119.2516 120.2666 118.9698 120.2271 120.8031 123.1064 119.7602 117.1334 121.7574 121.1247 117.1178 121.6121 117.7781 120.6098 121.2903 121.2711 117.4385 121.2554 120.9836 117.7609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 14 14 14 13 13 13 16 16 16 14 14 35 35 35 36 36 36 37 37 37 38 38 38 22 22 19 19 23 23 20 20 3 3 3 12 12 12 28 28 28 3 3 3 11 11 11 28 28 28 4 4 4 10 10 10 29 29 29 5 5 5 10 10 10 30 30 30 1 1 1 11 11 11 31 31 31 2 2 18 18 2 2 17 17 16 16 39 39 16 16 40 40 7 7 17 17 9 9 19 19 7 7 24 24 7 7 23 23 9 9 22 22 22 22 42 42 23 23 43 43 8 8 24 24 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 13 13 13 14 14 14 14 14 14 16 16 10 10 10 11 11 11 12 12 12 15 15 15 19 19 22 22 20 20 23 23 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 15 31 2 12 32 1 12 32 17 18 11 12 28 10 13 29 10 14 30 13 33 34 17 20 23 24 19 21 22 25 4 13 29 4 13 29 4 13 29 5 14 30 5 14 30 5 14 30 1 15 31 1 15 31 1 15 31 1 2 32 1 2 32 1 2 32 6 33 34 6 33 34 6 33 34 19 39 19 39 21 40 21 40 7 20 7 20 20 41 20 41 9 21 9 21 18 41 18 41 9 25 9 25 26 42 26 42 27 43 27 43 8 27 8 27 26 44 26 44 25 44 25 44 62.291 -175.2155 -58.2541 -179.5249 -60.4003 60.3719 -58.8963 -179.9274 61.4859 -59.9695 120.0027 -178.8204 -56.6142 62.1832 70.0459 -50.1084 -170.5434 178.3515 57.5563 -62.2261 -58.0833 63.2298 -179.28 179.9794 -0.0569 0.0354 -179.9884 -0.0069 179.9932 -0.0141 179.9888 53.9866 173.679 -63.343 -67.12 52.5725 175.5504 171.3306 -68.9769 54.001 68.1935 -172.3852 -48.8335 -170.1519 -50.7306 72.8211 -48.7547 70.6666 -165.7817 62.8689 -56.615 -178.2689 -57.1808 -176.6647 61.6814 -179.4908 61.0253 -60.6286 173.3422 -66.4123 52.2394 53.4919 173.7374 -67.6109 -69.6975 50.5479 169.1997 58.5864 -59.7673 178.1526 179.5301 61.1763 -60.9038 -57.7716 -176.1253 61.7946 179.9545 -1.1451 -0.0175 178.8829 -179.9646 -0.0303 0.0074 179.9417 179.9745 0.0104 1.0572 -178.9069 0.01 179.973 -179.9248 0.0382 0.0444 -179.9557 -179.9932 0.0067 179.983 0.0204 -0.0169 -179.9795 -0.0002 179.9969 -179.9763 0.0208 -179.9891 0.0203 -0.0133 179.9961 179.9861 -0.017 -0.0112 179.9857 -179.8954 -0.0037 0.0956 179.9872 -0.0056 179.9921 179.9975 -0.0047 179.9052 -0.0926 0.0136 -179.9843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 264 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 44 44 44 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= 19306 NPrTT= 100299 LenC2= 15217 LenP2D= 47200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.48D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00494 0.00568 0.00615 0.00831 0.00850 0.01125 0.01337 0.01366 0.01407 0.01445 0.01684 0.01743 0.01947 0.01997 0.02029 0.02036 0.02093 0.02118 0.02126 0.02159 0.02174 0.02195 0.02205 0.02299 0.02367 0.02384 0.02839 0.03043 0.03224 0.03940 0.04042 0.04797 0.04828 0.05022 0.05193 0.05507 0.05639 0.06009 0.06123 0.06297 0.06593 0.07008 0.07129 0.08641 0.09120 0.11085 0.11217 0.11583 0.13555 0.13935 0.15541 0.15851 0.15937 0.15979 0.16002 0.16004 0.16010 0.16096 0.16149 0.16574 0.16844 0.17152 0.18568 0.18746 0.20015 0.21694 0.22178 0.22431 0.22739 0.23590 0.24406 0.24553 0.24748 0.24966 0.24998 0.25148 0.25307 0.27123 0.28280 0.28698 0.28930 0.29459 0.29833 0.30834 0.31698 0.33521 0.33940 0.34050 0.34073 0.34229 0.34299 0.34398 0.34669 0.34768 0.35115 0.35160 0.35249 0.35418 0.35454 0.35547 0.36085 0.39836 0.40423 0.41098 0.41262 0.41554 0.41879 0.42683 0.43213 0.43631 0.45414 0.46257 0.46589 0.47518 0.48039 0.49002 0.51677 0.52772 0.52858 0.52955 0.53122 0.54438 0.58945 0.64540 0.85844 RFO step: Lambda=-5.63362843D-08. 1 2 3 0.00129608 0.00000104 0.00000000 0.00000045 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.84216 2.77706 2.73374 2.65998 2.74305 1.87641 2.76559 1.87880 2.76944 1.87090 2.76629 1.87399 2.64891 2.67996 2.42115 2.64729 2.53758 2.92620 2.91642 2.10916 2.92561 2.08476 2.90583 2.09633 2.89373 2.09946 2.10475 2.09303 2.08355 2.66982 2.68795 2.65239 2.06376 2.64440 2.06540 2.70469 2.68995 2.06655 2.78647 2.59175 2.74800 2.78024 2.06626 2.59633 2.06817 2.81024 2.06965 1.93182 2.07760 1.87285 1.88162 1.90732 1.88162 2.06847 2.04726 1.91362 1.93879 1.92494 1.93785 1.87902 1.86830 1.98592 1.92360 1.82926 1.87754 1.90290 1.94560 1.84234 1.94502 1.93609 1.91955 1.92196 1.89862 1.86429 1.83841 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0.00001 -0.00002 0.00002 -0.00002 -0.00003 0.00001 0.00006 0.00001 -0.00005 0.00001 -0.00008 0.00005 0.00002 0.00012 -0.00002 -0.00008 0.00001 0.00000 0.00012 -0.00002 0.00006 -0.00005 -0.00010 -0.00002 -0.00005 0.00008 0.00016 -0.00010 -0.00002 -0.00008 -0.00003 0.00006 0.00005 0.00004 0.00011 -0.00022 -0.00004 -0.00008 -0.00004 0.00011 -0.00001 0.00004 0.00006 -0.00005 -0.00006 0.00006 0.00001 -0.00002 0.00001 0.00005 -0.00010 0.00002 0.00004 -0.00003 0.00008 -0.00008 0.00000 -0.00005 -0.00001 0.00005 0.00002 0.00003 -0.00004 -0.00002 -0.00004 0.00006 0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00002 -0.00003 -0.00003 0.00006 -0.00005 0.00003 0.00002 0.00026 0.00033 0.00032 -0.00009 0.00000 -0.00010 0.00074 0.00073 0.00071 -0.00062 -0.00073 0.00029 0.00030 0.00030 -0.00114 -0.00104 -0.00108 0.00066 0.00059 0.00080 -0.00031 -0.00024 -0.00030 0.00008 0.00004 -0.00011 -0.00009 -0.00014 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0.00008 0.00001 -0.00003 -0.00002 0.00004 -0.00003 0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00010 0.00006 -0.00001 0.00023 0.00002 -0.00003 0.00000 0.00000 0.00008 -0.00003 0.00008 0.00003 -0.00013 -0.00003 0.00001 0.00017 0.00010 -0.00006 -0.00004 -0.00018 -0.00007 0.00008 0.00008 -0.00003 0.00013 -0.00018 0.00007 -0.00003 -0.00003 0.00001 -0.00003 0.00002 0.00015 -0.00010 0.00006 0.00007 -0.00006 -0.00010 0.00003 0.00007 -0.00009 0.00007 -0.00004 -0.00005 0.00002 0.00002 -0.00004 0.00000 -0.00004 0.00004 0.00004 0.00001 -0.00005 -0.00003 -0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00004 0.00003 -0.00007 0.00003 -0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00014 0.00016 0.00015 -0.00020 -0.00009 -0.00025 0.00160 0.00161 0.00173 -0.00123 -0.00123 0.00045 0.00052 0.00051 -0.00194 -0.00200 -0.00193 0.00090 0.00093 0.00105 -0.00087 -0.00071 -0.00079 0.00018 0.00021 -0.00021 -0.00014 -0.00011 -0.00010 0.00010 -0.00001 -0.00014 0.00004 -0.00023 -0.00018 0.00000 -0.00028 -0.00008 0.00010 -0.00017 -0.00022 -0.00018 -0.00034 -0.00012 -0.00008 -0.00024 -0.00028 -0.00024 -0.00040 0.00005 0.00004 0.00003 -0.00003 -0.00004 -0.00005 0.00016 0.00016 0.00015 0.00007 0.00024 0.00014 0.00013 0.00029 0.00020 0.00010 0.00026 0.00017 0.00056 0.00040 0.00044 0.00062 0.00046 0.00050 0.00060 0.00044 0.00048 -0.00007 0.00010 -0.00008 0.00010 0.00005 0.00014 0.00005 0.00015 0.00009 0.00007 -0.00008 -0.00011 -0.00001 0.00011 -0.00011 0.00001 -0.00004 -0.00005 -0.00002 -0.00003 -0.00001 -0.00012 0.00000 -0.00011 0.00006 0.00017 -0.00001 0.00010 -0.00006 -0.00003 0.00001 0.00004 0.00000 0.00002 -0.00010 -0.00008 0.00007 -0.00010 0.00004 -0.00013 0.00001 0.00002 -0.00001 0.00000 -0.00008 -0.00009 0.00009 0.00008 2.84229 2.77706 2.73361 2.65993 2.74304 1.87644 2.76553 1.87874 2.76939 1.87086 2.76629 1.87396 2.64891 2.67999 2.42120 2.64727 2.53760 2.92616 2.91643 2.10919 2.92542 2.08480 2.90591 2.09634 2.89369 2.09944 2.10479 2.09300 2.08357 2.66984 2.68796 2.65239 2.06374 2.64440 2.06539 2.70469 2.68996 2.06655 2.78647 2.59174 2.74802 2.78024 2.06627 2.59632 2.06818 2.81023 2.06965 1.93172 2.07766 1.87284 1.88185 1.90734 1.88159 2.06846 2.04726 1.91370 1.93877 1.92502 1.93788 1.87888 1.86827 1.98593 1.92377 1.82936 1.87748 1.90285 1.94543 1.84227 1.94510 1.93616 1.91953 1.92209 1.89844 1.86436 1.83838 1.89219 2.01351 1.94058 1.90815 1.88406 1.92708 1.91875 1.86553 1.92967 1.93744 1.93591 1.95626 1.84202 1.91847 1.91219 1.89690 2.16004 2.00215 2.12100 2.05366 2.14518 2.08394 2.08718 2.07352 2.12248 2.04467 2.09860 2.13986 2.13524 2.09228 2.05566 2.10890 2.12073 2.05355 2.06101 2.07450 2.14768 2.15579 2.08686 2.04053 2.09546 2.12184 2.06588 2.11309 2.03108 2.13902 2.13066 2.11256 2.03997 2.12964 2.12703 2.02651 1.16542 -2.96827 -0.92734 -3.12510 -1.09160 1.05186 -1.28466 2.92537 0.81472 0.11194 -3.03157 -3.04698 -0.89853 1.17008 1.29508 -0.81553 -2.91087 -2.96054 1.23928 -0.87890 -1.10503 1.04663 3.10861 3.13594 0.00466 -0.00368 3.13762 0.00006 -3.13581 0.00090 -3.14061 1.03060 -3.11627 -1.00422 -1.11837 1.01794 3.12999 3.12512 -1.02175 1.09030 1.11341 -3.06956 -0.97753 -3.03529 -0.93507 1.15696 -0.98910 1.11112 -3.08004 1.07323 -0.96322 3.13457 -1.10105 -3.13750 0.96029 3.09701 1.06057 -1.12483 2.99091 -1.24730 0.85840 0.95405 2.99903 -1.17846 -1.15228 0.89270 2.99839 1.04505 -1.12820 3.07167 3.09613 0.92288 -1.16044 -0.98500 3.12493 1.04162 -3.12657 0.04570 0.01706 -3.09385 3.13361 -0.00781 -0.00984 3.13192 3.13882 -0.01334 -0.03233 3.09869 -0.00177 -3.14092 3.13964 0.00050 -0.00292 3.13307 -3.13362 0.00237 3.14154 -0.00241 0.00540 -3.13855 0.00092 -3.14076 -3.14037 0.00114 -3.14035 0.00182 0.00095 -3.14008 3.13996 -0.00106 -0.00155 3.14062 3.13856 -0.00253 -0.00358 3.13851 -0.00009 -3.14102 3.14089 -0.00004 -3.13896 0.00201 0.00214 -3.14008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.005938 0.001296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.449293e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 22 22 23 24 24 25 25 26 27 13 14 14 16 10 35 11 36 12 37 15 38 19 22 26 20 23 11 12 28 13 29 14 30 15 31 32 33 34 17 18 19 39 21 40 20 21 41 23 24 25 26 42 27 43 27 44 1.504 1.4696 1.4466 1.4076 1.4516 0.993 1.4635 0.9942 1.4655 0.99 1.4639 0.9917 1.4017 1.4182 1.2812 1.4009 1.3428 1.5485 1.5433 1.1161 1.5482 1.1032 1.5377 1.1093 1.5313 1.111 1.1138 1.1076 1.1026 1.4128 1.4224 1.4036 1.0921 1.3994 1.093 1.4313 1.4235 1.0936 1.4745 1.3715 1.4542 1.4712 1.0934 1.3739 1.0944 1.4871 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 14 10 11 12 15 19 20 3 3 3 11 11 12 4 4 4 10 10 13 5 5 5 10 10 14 1 1 1 11 11 15 1 1 1 2 2 12 6 6 6 13 13 33 2 2 17 16 16 19 16 16 21 7 7 17 9 9 19 18 18 20 7 7 23 9 9 22 22 22 26 23 23 27 8 8 24 25 25 26 1 2 3 4 5 6 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 14 16 35 36 37 38 22 23 11 12 28 12 28 28 10 13 29 13 29 29 10 14 30 14 30 30 11 15 31 15 31 31 2 12 32 12 32 32 13 33 34 33 34 34 17 18 18 19 39 39 21 40 40 17 20 20 19 21 21 20 41 41 23 24 24 22 25 25 26 42 42 27 43 43 24 27 27 26 44 44 110.6851 119.0376 107.3066 107.8091 109.2811 107.8087 118.5144 117.2996 109.6426 111.0847 110.291 111.0304 107.6597 107.0459 113.7851 110.2142 104.8091 107.5753 109.028 111.4749 105.5582 111.4413 110.9295 109.9823 110.12 108.7829 106.8159 105.3331 108.4165 115.3655 111.1885 109.3281 107.9397 110.4193 109.933 106.8833 110.5657 111.0129 110.9178 112.0816 105.5451 109.9163 109.563 108.687 123.7598 114.7136 121.5264 117.6661 122.9124 119.3987 119.5841 118.8035 121.6124 117.1527 120.2412 122.6034 122.3392 119.8783 117.7818 120.8315 121.5103 117.6581 118.0873 118.8588 123.0538 123.5179 119.567 116.9152 120.0589 121.5708 118.3703 121.069 116.3742 122.5567 122.0778 121.0396 116.8826 122.0203 121.8703 116.1094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 14 14 14 13 13 13 16 16 16 14 14 35 35 35 36 36 36 37 37 37 38 38 38 22 22 19 19 23 23 20 20 3 3 3 12 12 12 28 28 28 3 3 3 11 11 11 28 28 28 4 4 4 10 10 10 29 29 29 5 5 5 10 10 10 30 30 30 1 1 1 11 11 11 31 31 31 2 2 18 18 2 2 17 17 16 16 39 39 16 16 40 40 7 7 17 17 9 9 19 19 7 7 24 24 7 7 23 23 9 9 22 22 22 22 42 42 23 23 43 43 8 8 24 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 13 13 13 14 14 14 14 14 14 16 16 10 10 10 11 11 11 12 12 12 15 15 15 19 19 22 22 20 20 23 23 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 11 15 31 2 12 32 1 12 32 17 18 11 12 28 10 13 29 10 14 30 13 33 34 17 20 23 24 19 21 22 25 4 13 29 4 13 29 4 13 29 5 14 30 5 14 30 5 14 30 1 15 31 1 15 31 1 15 31 1 2 32 1 2 32 1 2 32 6 33 34 6 33 34 6 33 34 19 39 19 39 21 40 21 40 7 20 7 20 20 41 20 41 9 21 9 21 18 41 18 41 9 25 9 25 26 42 26 42 27 43 27 43 8 27 8 27 26 44 26 44 25 44 25 66.7658 -170.0788 -53.1414 -179.0432 -62.5391 60.2815 -73.6975 167.5192 46.5812 6.4842 -173.6254 -174.6046 -51.512 67.011 74.3141 -46.6118 -166.6697 -169.6779 70.9522 -50.4176 -63.2634 60.0083 178.1555 179.6658 0.2553 -0.1989 179.7809 0.01 -179.6631 0.0456 -179.9432 59.0572 -178.5519 -57.5242 -64.0674 58.3235 179.3512 179.061 -58.548 62.4797 63.8067 -175.8621 -55.9886 -173.9023 -53.5711 66.3024 -56.6552 63.6759 -176.4506 61.4887 -55.1907 179.5956 -63.0839 -179.7633 55.023 177.4364 60.757 -64.4568 171.3625 -71.4785 49.1747 54.6558 171.8148 -67.532 -66.0265 51.1325 171.7857 59.845 -64.6641 175.9684 177.3594 52.8504 -66.5171 -56.4709 179.02 59.6526 -179.1348 2.6127 0.982 -177.2705 179.5402 -0.4555 -0.5667 179.4375 179.8361 -0.7684 -1.8477 177.5477 -0.1011 -179.9674 179.8945 0.0282 -0.1646 179.515 -179.542 0.1376 179.9974 -0.1312 0.3096 -179.8191 0.0494 -179.9615 -179.9294 0.0596 -179.9249 0.106 0.0538 -179.9153 179.9063 -0.0618 -0.0831 179.9487 179.8221 -0.1391 -0.2078 179.831 -0.0057 -179.9684 179.9604 -0.0023 -179.8444 0.1203 0.1173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.1944999999997 AuxInfo=1/0/N:27,18,25,21,24,17,15,26,16,23,20,22,19,13,11,10,12,14,9,6,8,4,3,5,2,7,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2,21.1/rA:44OOOOOOOO1N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s11;s1s2s12;s6s13;s2;s16;s16;s7s17;s9s19;s18s20;s7;s9s22;s22;s23;s8s24;s25s26;s10;s11;s12;s13;s14;s15;s15;s3;s4;s5;s6;s17;s18;s21;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334375 0.000000 4.138597 4.788288 0.000000 2.856431 4.457625 2.780119 0.000000 3.662374 2.840436 2.892361 4.317024 0.000000 2.745808 4.826668 6.120848 4.184321 6.258614 0.000000 5.462667 4.749141 8.766713 8.305885 6.705068 5.977089 0.000000 9.937455 9.466177 13.272402 12.751195 11.277649 9.617667 4.719082 0.000000 6.250870 5.570981 10.089956 8.976957 8.201530 6.426991 2.871087 5.399106 0.000000 2.867437 3.747713 1.424945 2.417804 2.410330 4.892197 7.432446 11.904634 8.801868 0.000000 2.428375 4.174540 2.422583 1.429015 3.759443 3.763911 7.567930 11.919912 8.649579 1.529056 0.000000 2.437803 2.391474 2.408135 2.982272 1.427518 5.043349 6.582953 11.222380 7.794750 1.528346 2.520514 0.000000 1.433091 3.631869 3.761223 2.411986 4.139480 2.389191 6.305058 10.541895 7.324351 2.504351 1.532580 2.890574 0.000000 1.426992 1.427322 3.758057 3.486636 2.401273 4.040234 5.169057 9.809206 6.342738 2.516729 2.891523 1.530344 2.386125 0.000000 2.383499 4.710720 4.954939 2.891892 5.615710 1.416381 6.859581 10.788152 7.470099 3.875875 2.539674 4.297500 1.524201 3.692700 0.000000 2.821088 1.367773 6.044269 5.389990 4.102153 4.687584 3.639278 8.302104 4.203254 4.883816 5.075861 3.670752 4.167413 2.377907 4.970133 0.000000 3.473819 2.385754 6.666027 6.238398 4.583434 4.888170 2.363427 7.080865 3.727153 5.398971 5.642448 4.359778 4.573383 2.969057 5.389357 1.390103 0.000000 3.483543 2.386076 6.936830 5.848568 5.219907 4.946332 4.154637 8.519920 3.701516 5.848773 5.818957 4.639512 4.877200 3.449586 5.352001 1.390584 2.413585 0.000000 4.515503 3.656080 8.005885 7.350608 5.977749 5.320020 1.374298 5.905060 2.452474 6.703306 6.790548 5.717881 5.562984 4.275557 6.112574 2.406081 1.395819 2.781347 0.000000 4.974710 4.166696 8.720053 7.712269 6.814073 5.559969 2.425877 6.190208 1.404548 7.455631 7.381160 6.403891 6.129616 4.972195 6.440992 2.798925 2.432360 2.426468 1.399884 0.000000 4.526476 3.660445 8.234510 7.025976 6.480276 5.376279 3.683153 7.569335 2.418245 7.072366 6.940128 5.936331 5.817664 4.624955 6.082420 2.412307 2.791014 1.396433 2.408723 1.398651 0.000000 6.609709 5.980073 10.097505 9.464426 8.072661 6.759082 1.385868 3.564474 2.451284 8.746475 8.776698 7.906387 7.436250 6.457831 7.803534 4.760278 3.620657 4.974140 2.354406 2.746446 4.144414 0.000000 6.911678 6.283321 10.666868 9.723441 8.709377 6.931104 2.476655 4.101968 1.297652 9.332111 9.230746 8.405712 7.859093 6.928146 8.044943 4.942628 4.128848 4.730006 2.733429 2.303677 3.578972 1.488329 0.000000 7.664743 7.108838 10.991509 10.499097 8.966270 7.655003 2.360380 2.359050 3.646567 9.633784 9.698261 8.888859 8.357666 7.475071 8.728089 5.964418 4.723143 6.284449 3.586318 4.082198 5.480500 1.336406 2.457276 0.000000 8.309668 7.750866 12.125065 11.095945 10.188644 8.071927 3.800207 3.556872 2.405359 10.779079 10.618913 9.878238 9.208816 8.392477 9.273797 6.401171 5.608587 6.079946 4.212803 3.682981 4.823566 2.533701 1.481146 2.853270 0.000000 8.944174 8.432251 12.409593 11.778845 10.407729 8.700543 3.731279 1.225985 4.173167 11.039726 11.025932 10.290680 9.636543 8.848055 9.870752 7.218189 6.060066 7.352275 4.812110 4.992687 6.361900 2.458637 2.875984 1.476907 2.449338 0.000000 9.165889 8.646321 12.871898 11.984770 10.903354 8.831758 4.250736 2.357514 3.619051 11.503867 11.386100 10.674323 9.961986 9.192262 10.059342 7.336600 6.371657 7.188657 5.003766 4.762334 6.009490 2.865400 2.458665 2.523171 1.334081 1.475436 0.000000 3.337746 4.148036 2.035658 3.358437 2.582301 5.107614 7.233523 11.537627 8.923634 1.097264 2.160353 2.163043 2.812918 2.846499 4.229445 5.171579 5.410514 6.292989 6.693521 7.612242 7.425992 8.563381 9.307627 9.327174 10.740549 10.756738 11.351664 0.000000 3.384641 5.222886 2.713470 2.036977 4.558270 4.110315 8.306154 12.485913 9.495905 2.166674 1.095179 3.471006 2.183968 3.884560 2.817822 6.079504 6.529889 6.841534 7.634841 8.272287 7.904770 9.492964 10.007602 10.333852 11.363343 11.650136 12.068160 2.460297 0.000000 2.795164 2.590518 2.591355 2.786170 2.034291 5.416597 7.191517 11.890016 8.056910 2.170684 2.878336 1.096669 3.400851 2.180344 4.598684 3.906756 4.868021 4.606004 6.179112 6.664569 5.978115 8.466601 8.805520 9.537479 10.266588 10.898295 11.159960 3.065346 3.870894 0.000000 2.054477 3.918711 4.108089 3.367535 4.229511 2.611009 5.882575 9.951222 7.276697 2.766571 2.176197 3.242229 1.097955 2.606136 2.145324 4.337035 4.407068 5.237995 5.360193 6.127612 6.063209 7.030963 7.636056 7.821514 8.971174 9.129257 9.597296 2.629617 2.536777 4.011490 0.000000 2.073688 2.068259 4.133059 4.225210 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2.402032 2.410018 3.732895 9.619551 9.401288 9.012554 7.914815 7.494284 7.836498 6.051334 4.795916 6.393873 3.671173 4.171107 5.593763 1.371497 2.502262 0.000000 8.573766 7.832030 12.319859 11.392686 10.304582 8.462616 3.786050 3.659550 2.417628 10.953332 10.921621 9.991900 9.561052 8.531156 9.648527 6.430144 5.639086 6.116103 4.235636 3.688367 4.861977 2.496031 1.454180 2.884607 0.000000 8.731629 8.589061 12.507735 11.503818 10.846991 7.907737 3.758688 1.281219 4.255545 11.071464 10.861774 10.417434 9.374079 8.899730 9.252183 7.296564 6.126101 7.451331 4.886711 5.068733 6.466410 2.463118 2.912919 1.471242 2.503167 0.000000 9.243797 8.766828 13.035861 12.057471 11.158402 8.754848 4.251857 2.412036 3.671966 11.629339 11.510784 10.801495 10.075960 9.303198 10.042772 7.393620 6.421566 7.260769 5.053251 4.805937 6.086257 2.834061 2.462609 2.520844 1.373921 1.487116 0.000000 3.259763 4.097023 2.115755 3.451036 2.568930 5.014273 7.162764 11.551593 8.988986 1.116120 2.166128 2.153455 2.686119 2.756812 4.134876 5.128114 5.291427 6.368551 6.633991 7.664172 7.518087 8.562590 9.351544 9.285902 10.776534 10.738831 11.373303 0.000000 3.431944 5.267403 2.677092 2.045533 4.565042 4.247913 8.027247 12.220440 10.061812 2.174575 1.103210 3.496949 2.205547 3.939009 2.895250 6.276381 6.313741 7.563746 7.640601 8.759582 8.693372 9.427847 10.330087 10.031117 11.740028 11.497443 12.244850 2.498328 0.000000 2.760592 2.560069 2.707276 2.804148 2.130697 5.487320 7.179300 11.959536 8.180131 2.188658 2.849063 1.109329 3.408876 2.166477 4.636081 3.956603 4.833683 4.782511 6.183470 6.781241 6.150365 8.518058 8.907392 9.557080 10.351581 10.934584 11.232820 3.084522 3.840212 0.000000 2.133560 3.973383 4.061337 3.439951 4.221985 2.692492 5.565060 9.704041 7.831192 2.709675 2.207814 3.234528 1.110984 2.626584 2.169168 4.522461 4.135407 5.936601 5.353139 6.614697 6.831482 6.955687 7.951007 7.511048 9.333484 8.981805 9.767631 2.418666 2.597943 3.984913 0.000000 2.125118 2.113115 4.195090 4.328156 2.683672 4.189044 4.731311 9.345936 6.373131 2.847042 3.378749 2.198473 2.698582 1.113783 4.010622 2.682133 2.730422 4.001240 4.056196 5.054655 5.002156 6.112250 6.780621 6.992603 8.215253 8.410749 8.899793 2.619310 4.214893 3.099873 2.395110 0.000000 2.685989 4.940858 5.191379 2.618696 6.004720 2.142107 6.621532 10.550185 8.566253 4.225131 2.809999 4.573124 2.174188 4.094369 1.107581 5.472866 5.276428 6.653651 6.346853 7.414493 7.519729 7.882326 8.745631 8.450834 10.064476 9.829171 10.528425 4.699453 3.170508 4.577038 3.089997 4.619051 0.000000 3.386927 5.729958 5.275587 3.432422 6.303372 2.055148 6.791020 10.396100 9.156139 4.279362 2.906996 5.039495 2.165916 4.575926 1.102570 6.212029 5.742560 7.549055 6.786634 8.049414 8.356259 8.059855 9.141884 8.415835 10.433748 9.823567 10.725465 4.365460 2.768789 5.385149 2.494502 4.712075 1.795808 0.000000 4.711647 4.908599 0.992953 3.820775 2.412288 6.944446 9.024189 13.631553 10.377010 1.987593 3.304510 2.563781 4.479952 4.013325 5.845935 6.230054 6.856100 7.164481 8.229168 8.994513 8.490305 10.407529 10.976264 11.292460 12.419783 12.718715 13.183582 2.402790 3.603070 2.859299 4.630983 4.309702 6.036921 6.129615 0.000000 2.387370 3.791950 3.421105 0.994218 4.244901 4.185009 7.366039 11.887541 8.757353 2.810792 2.005065 2.828206 2.533542 3.108634 3.063229 4.865763 5.328611 5.863229 6.627669 7.426708 7.062389 8.707717 9.288523 9.577353 10.703916 10.974993 11.434725 3.769643 2.863382 2.365246 3.576120 4.039072 2.581551 3.772897 4.149128 0.000000 4.113662 2.721273 3.695243 4.988933 0.990037 6.840138 7.114192 11.826249 7.788468 3.268888 4.541273 2.021419 4.835907 2.755484 6.273295 3.860999 4.844416 4.420723 6.037579 6.447082 5.718072 8.354533 8.596244 9.453997 9.993959 10.758447 10.938651 3.521009 5.408832 2.345932 4.919417 3.054242 6.504459 6.984558 3.204321 4.645108 0.000000 2.449684 4.261614 6.350272 4.406901 6.130901 0.991673 4.316206 8.178700 6.456612 5.025455 4.091866 4.901487 2.660115 3.716815 2.003558 4.168045 3.476207 5.351001 4.263305 5.441129 5.881170 5.523355 6.466963 6.059045 7.749743 7.433449 8.150354 5.170088 4.682126 5.166472 2.999210 3.904672 2.396617 2.877331 6.979211 4.039986 6.462168 0.000000 2.584778 2.800317 6.235116 5.439017 4.844029 3.344790 2.596523 7.262932 4.639942 4.810228 4.733050 4.159288 3.423177 2.635952 3.974997 2.205766 1.092095 3.477582 2.160466 3.464123 3.943319 4.010801 4.817461 4.881911 6.238546 6.309659 6.838498 4.660926 5.539591 4.733669 3.192757 2.289018 4.588015 4.806873 6.496677 4.956539 4.966788 2.757468 0.000000 4.720824 2.557724 7.098459 6.722682 4.829865 6.902940 5.302218 9.741207 4.622377 6.202432 6.684501 4.707546 6.175166 3.999206 7.019094 2.171601 3.449369 1.092961 3.900956 3.454773 2.180859 6.131514 5.781294 7.476366 7.038151 8.502131 8.237069 6.556223 7.773186 4.559852 6.452791 4.450783 7.045805 8.061454 6.976458 5.872826 4.115421 6.056264 4.366993 0.000000 6.355837 4.562080 9.378973 8.777844 7.043158 7.814975 4.610457 8.164496 2.640446 8.309227 8.634913 6.916634 7.779302 5.862188 8.363108 3.442607 3.945290 2.180303 3.427156 2.160396 1.093569 4.850070 3.974754 6.202809 4.951222 6.883463 6.273991 8.486014 9.686115 6.926790 7.900860 6.016546 8.483755 9.399262 9.295465 7.916776 6.391152 6.893414 5.036217 2.543812 0.000000 7.106236 7.389983 10.774297 9.781623 9.418387 6.012783 2.646717 2.674073 4.634810 9.326530 9.027109 8.888695 7.514810 7.390628 7.354689 6.285429 4.927379 6.846903 4.041463 4.835560 6.229398 2.155649 3.500090 1.093418 3.977773 2.211087 3.511407 8.928117 9.557503 9.497990 7.034561 6.824282 8.050457 7.816448 11.060502 9.375519 9.500727 5.698722 4.767111 7.939861 6.955596 0.000000 9.195583 8.238863 12.880427 11.984151 10.744851 9.290782 4.648540 4.575132 2.609708 11.555227 11.584775 10.491375 10.282561 9.080190 10.421434 6.833019 6.232662 6.295903 4.847923 4.004933 4.944416 3.474096 2.174030 3.977586 1.094429 3.512393 2.168819 11.432292 12.454827 10.781580 10.111275 8.831589 10.772446 11.260017 12.934603 11.242293 10.343157 8.520359 6.953773 7.109564 4.789018 5.070971 0.000000 10.331687 9.831450 14.129252 13.137486 12.225321 9.784413 5.345833 2.632223 4.576438 12.723827 12.601289 11.887805 11.160530 10.393061 11.094649 8.449035 7.507537 8.246345 6.131295 5.798415 7.018752 3.927720 3.469565 3.494285 2.162438 2.201032 1.095211 12.461284 13.329446 12.310006 10.849010 9.988269 11.569047 11.762026 14.269612 12.507560 11.985631 9.191006 7.933625 9.190324 7.099831 4.392591 2.541151 0.000000 0.3958193 0.0792052 0.0699857 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= 285 285 285 285 286 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 19306 NPrTT= 100299 LenC2= 15096 LenP2D= 46628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.04D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 287 287 287 287 287 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1350.44582704262 -1350.48251386334 -0.036686820714 -1350.16674689256 0.315766970776 -1349.19499870180 0.971748190763 -1349.19499531624 0.000003385556 -1348.34898113973 0.846014176514 -1349.71755068203 -1.368569542302 -1343.26664312574 6.450907556296 -1350.37943141986 -7.112788294128 -1350.75716740692 -0.377735987052 -1350.86609574802 -0.108928341107 -1350.89684869260 -0.030752944581 -1350.90110763016 -0.004258937559 -1350.90236364244 -0.001256012279 -1350.90246969291 -0.000106050465 -1350.90248544087 -0.000015747960 -1350.90248811037 -0.000002669500 -1350.90248897316 -0.000000862794 -1350.90248932206 -0.000000348903 -1350.90248932708 -0.000000005014 -1350.90248932820 -0.000000001127 -1350.90248932853 -0.000000000322 -1350.90248932850 0.000000000031 -1350.90248933 23 1.346779549866e+03 -8.069147569884e+03 2.917008100852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 939524096 MDV= 939333923 LenX= 939333923 LenY= 939241066 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.35388555e-01 1.17585815e+00 -7.29632863e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 8 8 8 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 0.013423335 0.004431082 -0.033339802 -0.031022487 0.015180552 -0.008690797 -0.023062791 -0.008487738 -0.008432523 -0.023700079 -0.014037503 -0.011725661 -0.009802793 0.007292641 0.026950806 0.025518797 -0.025826794 0.008181840 -0.000671797 0.000497149 0.012728169 0.047813069 -0.012238869 0.053209736 -0.019150438 0.004686654 -0.029776521 0.005158283 0.003648069 0.008392888 0.002512088 0.007271187 0.004099954 0.010776376 -0.004803893 -0.006881125 -0.017995927 -0.018857182 0.018919637 -0.009774706 0.002839005 0.010800837 -0.007081150 0.007651634 -0.005177567 0.018905943 -0.006925756 0.003141273 0.008140001 -0.000529317 0.013674083 0.000111829 0.001742188 -0.021165491 -0.023394003 0.005899595 0.006342759 0.015485563 -0.004382898 -0.014370993 -0.009712391 0.004150109 -0.009180737 0.007023009 -0.001914502 -0.027106231 0.032009803 -0.008312062 0.023258749 0.018263857 -0.004560049 0.020792868 -0.033498809 0.008730841 -0.019300260 -0.040135221 0.010175371 -0.036026859 0.014869530 -0.003737356 0.017710755 0.013170016 -0.002834261 0.007902037 -0.002825137 -0.002965507 0.001528658 -0.002362331 -0.006905919 -0.011927533 0.002778880 -0.004090509 0.009397261 0.003368951 -0.003598564 0.011192805 -0.013752400 0.004542468 -0.004357397 -0.001113108 -0.002837335 0.004139085 -0.002200608 0.015773502 0.007656038 0.009509311 0.009566364 -0.012480195 0.008451243 0.014425361 -0.005167632 0.010143892 0.011039778 -0.006663888 -0.000110135 0.000070858 0.005527952 -0.005022524 0.000816663 -0.001550652 0.005209673 -0.001514040 -0.002356298 -0.000508669 0.000128822 0.006501023 -0.003540630 0.000865162 -0.008167054 0.007794682 -0.002065000 0.001796003 0.053209736 0.014593934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1350.94037141926 -1350.94040324664 -0.000031827373 -1350.94040090837 0.000002338269 -1350.94040347701 -0.000002568642 -1350.94040408169 -0.000000604677 -1350.94040417789 -0.000000096206 -1350.94040419237 -0.000000014474 -1350.94040419298 -0.000000000616 -1350.94040419304 -0.000000000057 -1350.94040419306 -0.000000000017 -1350.94040419 10 1.344901329490e+03 -7.991259040978e+03 2.879334126156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 939524096 MDV= 939333923 LenX= 939333923 LenY= 939241066 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.860261 -18.846189 -18.818785 -18.804456 -18.777735 -18.775512 -18.773164 -18.747137 -14.046014 -10.048683 -10.017664 -10.016355 -10.008209 -9.992513 -9.988807 -9.988607 -9.988378 -9.982805 -9.982288 -9.978820 -9.964339 -9.950000 -9.948466 -9.944811 -9.939332 -9.932603 -9.924550 -1.045255 -1.039616 -0.983965 -0.975292 -0.952260 -0.940190 -0.938652 -0.935333 -0.901093 -0.827146 -0.785464 -0.748891 -0.744401 -0.738669 -0.711303 -0.704288 -0.664570 -0.643883 -0.626209 -0.622578 -0.595122 -0.584124 -0.569962 -0.560974 -0.549143 -0.529397 -0.520457 -0.510138 -0.498805 -0.491842 -0.487161 -0.473125 -0.468354 -0.454636 -0.446592 -0.443639 -0.441460 -0.433503 -0.423245 -0.420369 -0.413702 -0.403655 -0.398024 -0.394015 -0.389665 -0.382928 -0.381754 -0.372046 -0.368930 -0.358936 -0.355168 -0.350233 -0.343433 -0.340820 -0.339588 -0.326418 -0.323203 -0.311842 -0.294509 -0.292022 -0.278991 -0.274604 -0.271531 -0.262462 -0.246843 -0.246250 -0.243426 -0.237765 -0.228943 -0.213340 -0.201112 -0.149054 -0.078024 -0.069223 -0.053769 -0.019398 -0.009373 0.002559 0.020204 0.028653 0.033283 0.044442 0.053005 0.058812 0.065431 0.068347 0.075147 0.094539 0.095979 0.101979 0.106262 0.109456 0.116718 0.119350 0.121448 0.125968 0.128938 0.130303 0.138021 0.142234 0.146390 0.153288 0.157892 0.161098 0.169540 0.172344 0.174665 0.180520 0.187211 0.193568 0.197838 0.202883 0.215244 0.220741 0.228088 0.229252 0.241325 0.252642 0.259366 0.265974 0.273825 0.282892 0.284511 0.286988 0.292809 0.296369 0.298211 0.303156 0.306247 0.316400 0.317307 0.323465 0.327468 0.329628 0.333183 0.339406 0.343070 0.351408 0.354133 0.356039 0.358676 0.366350 0.368893 0.373955 0.379150 0.383170 0.385424 0.392810 0.398480 0.402032 0.404741 0.408300 0.412499 0.419593 0.428623 0.436187 0.439357 0.446661 0.457528 0.467989 0.470990 0.476042 0.489018 0.495779 0.501669 0.509133 0.528038 0.543162 0.546372 0.566272 0.581340 0.585583 0.588740 0.593275 0.603805 0.614479 0.620671 0.631475 0.643161 0.652540 0.667234 0.673758 0.692338 0.705638 0.713555 0.733022 0.745730 0.748001 0.756129 0.762699 0.772414 0.780654 0.785301 0.812549 0.824527 0.831984 0.843871 0.856354 0.862126 0.864170 0.873920 0.884027 0.893269 0.896498 0.913006 0.923024 0.930447 0.932393 0.936456 0.950839 0.959596 0.975462 0.979357 0.986734 0.987995 0.996901 1.015053 1.020602 1.031055 1.051923 1.062488 1.095395 1.108163 1.115362 1.123748 1.132162 1.149767 1.163905 1.173185 1.178047 1.182880 1.195096 1.228289 1.236385 1.252817 1.292518 1.332264 1.368909 1.419114 1.432712 1.458610 1.482217 1.639488 1.655830 1.688886 1.698689 1.731882 1.747309 1.792938 1.867313 22.225688 22.300868 22.379434 22.485130 22.487483 22.505892 22.531964 22.535851 22.545218 22.577903 22.579178 22.604322 22.616830 22.624136 22.662577 22.680033 22.726531 22.747678 31.530318 41.464542 41.476018 41.497594 41.499985 41.507674 41.538046 41.560653 41.562180 29.114959 29.115186 29.117050 29.118053 29.117851 29.117707 29.118833 29.117543 22.045446 15.959189 15.954074 15.956802 15.954991 15.956978 15.953619 15.957925 15.956929 15.958219 15.958402 15.953410 15.958263 15.952327 15.954229 15.954276 15.953889 15.954370 15.952682 2.520964 2.420956 2.431051 2.503880 2.558942 2.601613 2.632831 2.595916 1.979383 1.614673 1.665376 1.820437 1.761878 1.707929 1.791076 1.760273 1.792807 1.809156 1.782886 1.826402 1.563489 1.734889 1.548662 1.383499 1.704566 1.676034 1.578688 1.737935 1.520063 1.390496 1.338381 1.716346 1.714984 1.480365 1.698100 1.360356 1.496326 1.374196 1.528502 1.491802 1.322023 1.561232 1.561758 1.549884 1.676045 1.624006 1.333483 1.661757 1.592531 1.474582 1.944521 2.048655 1.992827 1.962874 2.141271 1.701011 1.988181 2.238124 2.256883 2.110844 2.156752 1.310284 1.650172 2.189855 1.952818 2.197042 1.641321 2.258314 2.336082 1.820291 2.395931 1.913887 1.566188 1.701367 1.541555 1.980376 2.032510 2.157204 2.467284 1.808655 1.980239 1.679992 1.335777 1.881689 1.957971 1.948470 1.879745 1.878613 2.067836 1.538647 1.527080 1.719049 1.504230 1.688337 1.974007 1.556061 1.726161 1.667992 1.722650 1.719308 2.050789 1.656670 1.922628 1.740898 1.812360 1.884091 2.009619 1.870643 1.604736 1.732683 1.720147 1.504802 1.766305 1.963366 1.739913 2.302673 2.284479 1.365254 1.760439 1.593229 1.904721 1.694635 1.765982 1.462272 1.785026 1.405572 1.665122 1.689010 1.800965 1.580361 1.591942 1.650711 1.782400 1.732874 2.019519 1.686394 2.183939 2.105246 1.847419 1.828300 2.122034 1.676520 2.024154 2.225993 2.059752 1.883007 1.959301 2.478071 2.047769 2.093531 1.789134 2.168265 1.799379 1.975425 1.666055 2.054977 2.214006 2.324280 1.641728 1.999430 1.969505 2.057428 2.624083 2.083799 2.053275 2.123878 1.872871 1.649603 2.015794 2.296820 2.772322 2.695701 2.196410 3.020853 2.283397 2.365874 2.762082 2.537702 2.447905 2.452396 2.834498 1.826886 1.934737 2.540151 2.448258 2.559007 2.361079 2.643282 2.554688 2.659894 2.617442 2.407331 2.687715 2.702346 2.809605 2.706172 2.848615 2.736933 2.718413 2.820074 2.874864 2.945333 2.686336 2.638115 2.910297 2.853684 2.750108 2.920226 2.919066 2.782041 2.901044 2.810186 2.889315 2.793298 2.936303 2.867658 2.758493 2.859994 2.969580 2.943388 2.909712 2.864258 2.889240 2.819702 2.817977 2.810357 2.703558 2.893095 2.645736 2.797568 2.852224 2.914158 2.997877 2.949689 2.938864 2.769696 3.014004 3.146157 2.964131 3.233220 3.796716 3.610447 4.721493 5.148365 5.055054 4.844058 5.291151 5.166832 5.318438 5.349368 57.410416 57.414620 57.414068 57.407648 57.409700 57.408834 57.404625 57.403187 57.402644 57.391449 57.390622 57.381189 57.396107 57.388576 57.403755 57.400496 57.383692 57.386613 80.065804 105.849390 105.850430 105.842736 105.847439 105.844390 105.843135 105.842293 105.841946 1.344901329490D+03 PT12840.400S 2017-07-18T07:57:17.000+02:00 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 41 42 43 44 O O O O O O O O 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 -0.267258 -0.298795 -0.400742 -0.399126 -0.434704 -0.422288 -0.226425 -0.194814 0.047133 -0.143527 -0.153627 -0.222802 -0.093196 -0.042603 -0.375801 0.474739 -0.554099 -0.405217 0.311862 0.018868 -0.323092 0.357437 -0.054971 -0.535834 -0.250952 0.154983 -0.309855 0.226680 0.270330 0.268952 0.235569 0.213052 0.221844 0.228415 0.360962 0.338746 0.368484 0.357348 0.277005 0.269317 0.276748 0.287906 0.271339 0.272011 0.00000 -18.77551 -18.77316 -18.74714 -14.04601 -10.04868 -10.01766 -10.01636 -10.00821 -9.99251 -9.98881 -9.98861 -9.98838 -9.98280 -9.98229 -9.97882 -9.96434 -9.95000 -9.94847 -9.94481 -9.93933 -9.93260 -9.92455 -1.04526 -1.03962 -0.98396 -0.97529 -0.95226 -0.94019 -0.93865 -0.93533 -0.90109 -0.82715 -0.78546 -0.74889 -0.74440 -0.73867 -0.71130 -0.70429 -0.66457 -0.64388 -0.62621 -0.62258 -0.59512 -0.58412 -0.56996 -0.56097 -0.54914 -0.52940 -0.52046 -0.51014 -0.49881 -0.49184 -0.48716 -0.47312 -0.46835 -0.45464 -0.44659 -0.44364 -0.44146 -0.43350 -0.42325 -0.42037 -0.41370 -0.40365 -0.39802 -0.39402 -0.38967 -0.38293 -0.38175 -0.37205 -0.36893 -0.35894 -0.35517 -0.35023 -0.34343 -0.34082 -0.33959 -0.32642 -0.32320 -0.31184 -0.29451 -0.29202 -0.27899 -0.27460 -0.27153 -0.26246 -0.24684 -0.24625 -0.24343 -0.23776 -0.22894 -0.21334 -0.20111 -0.14905 -0.07802 -0.06922 -0.05377 -0.01940 -0.00937 0.00256 0.02020 0.02865 0.03328 0.04444 0.05300 0.05881 0.06543 0.06835 0.07515 0.09454 0.09598 0.10198 0.10626 0.10946 0.11672 0.11935 0.12145 0.12597 0.12894 0.13030 0.13802 0.14223 0.14639 0.15329 0.15789 0.16110 0.16954 0.17234 0.17466 0.18052 0.18721 0.19357 0.19784 0.20288 0.21524 0.22074 0.22809 0.22925 0.24133 0.25264 0.25937 0.26597 0.27382 0.28289 0.28451 0.28699 0.29281 0.29637 0.29821 0.30316 0.30625 0.31640 0.31731 0.32346 0.32747 0.32963 0.33318 0.33941 0.34307 0.35141 0.35413 0.35604 0.35868 0.36635 0.36889 0.37396 0.37915 0.38317 0.38542 0.39281 0.39848 0.40203 0.40474 0.40830 0.41250 0.41959 0.42862 0.43619 0.43936 0.44666 0.45753 0.46799 0.47099 0.47604 0.48902 0.49578 0.50167 0.50913 0.52804 0.54316 0.54637 0.56627 0.58134 0.58558 0.58874 0.59328 0.60381 0.61448 0.62067 0.63147 0.64316 0.65254 0.66723 0.67376 0.69234 0.70564 0.71355 0.73302 0.74573 0.74800 0.75613 0.76270 0.77241 0.78065 0.78530 0.81255 0.82453 0.83198 0.84387 0.85635 0.86213 0.86417 0.87392 0.88403 0.89327 0.89650 0.91301 0.92302 0.93045 0.93239 0.93646 0.95084 0.95960 0.97546 0.97936 0.98673 0.98799 0.99690 1.01505 1.02060 1.03106 1.05192 1.06249 1.09540 1.10816 1.11536 1.12375 1.13216 1.14977 1.16390 1.17319 1.17805 1.18288 1.19510 1.22829 1.23639 1.25282 1.29252 1.33226 1.36891 1.41911 1.43271 1.45861 1.48222 1.63949 1.65583 1.68889 1.69869 1.73188 1.74731 1.79294 1.86731 22.22569 22.30087 22.37943 22.48513 22.48748 22.50589 22.53196 22.53585 22.54522 22.57790 22.57918 22.60432 22.61683 22.62414 22.66258 22.68003 22.72653 22.74768 31.53032 41.46454 41.47602 41.49759 41.49998 41.50767 41.53805 41.56065 41.56218 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 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1.17432 0.81411 0.74829 0.56269 0.92723 0.84659 0.86165 0.09468 0.19784 0.16890 1.17441 0.81376 0.77508 0.32167 0.91393 0.80631 0.82096 -0.12363 0.11741 0.08150 1.17427 0.81401 0.75949 0.37486 0.86375 0.87273 0.88056 -0.00285 0.13373 0.11292 1.17440 0.81401 0.75684 0.56779 0.92533 0.82452 0.85714 0.01268 0.18922 0.18670 1.17446 0.81384 0.77935 0.29272 0.73701 0.89065 0.90436 -0.01910 0.06171 0.02512 1.17437 0.81395 0.76983 0.40401 0.93531 0.81768 0.83137 -0.07696 0.16631 0.15975 1.17431 0.81403 0.74659 0.59339 0.90636 0.85459 0.87813 0.13293 0.20174 0.20012 1.17441 0.81400 0.75812 0.54975 0.89734 0.84051 0.87132 0.04446 0.16521 0.15963 1.17456 0.81398 0.78921 0.33695 0.89870 0.78574 0.81244 0.01343 0.11620 0.08696 1.17447 0.81399 0.76208 0.56450 0.95488 0.80341 0.82712 0.16799 0.13313 0.10658 0.51169 0.28717 0.51225 0.22618 0.50866 0.23611 0.51260 0.25660 0.51096 0.25843 0.51016 0.26841 0.51305 0.26270 0.48039 0.16007 0.48416 0.17484 0.48124 0.15298 0.48455 0.15897 0.50707 0.18522 0.51015 0.22464 0.51006 0.21661 0.50487 0.20804 0.50972 0.22207 0.50914 0.22683 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O O O 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 -0.282949 -0.263565 -0.418436 -0.413626 -0.448801 -0.431513 -0.257473 -0.234119 0.013091 -0.078473 -0.137549 -0.210499 -0.086185 -0.053256 -0.363773 0.394113 -0.481594 -0.396306 0.298602 0.016524 -0.308626 0.339884 0.004389 -0.502186 -0.274748 0.171824 -0.308138 0.201143 0.261567 0.255227 0.230805 0.230607 0.221422 0.224259 0.359532 0.341005 0.365773 0.356481 0.307707 0.265206 0.273334 0.287085 0.268212 0.264023 0.00000 -1.15328784e+00 2.10596387e+00 -9.95552612e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9314 5.3528 -2.5304 6.6067 -203.9039 -162.0099 -155.5864 7.1516 -19.1123 0.4100 -30.0705 11.8235 18.2470 7.1516 -19.1123 0.4100 119.7972 102.1494 6.1480 -54.2816 170.5918 -95.5730 -42.2990 29.4127 -31.7859 56.6003 -18319.9341 -2390.3536 -1171.1034 586.5066 -759.8162 132.8305 440.4612 140.1639 416.4816 -3116.2226 -2936.5107 -560.7653 300.4001 -13.8962 157.8269 0 -1350.9404042 4.559E-9 1.981E-5 -22.356717,8.7904983,13.5662188,5.3170053,-14.2095495,0.3048546 C01 [X(C18H17N1O8)] -1.1532878 2.1059639 -0.9955526 @ 0.000017230 0.000002675 -0.000011432 0.000010532 0.000020743 0.000058926 0.000006559 -0.000005955 0.000008866 0.000033398 0.000021054 0.000004041 0.000024646 -0.000011358 0.000008596 -0.000009853 0.000002872 0.000001072 -0.000016659 -0.000008159 -0.000000033 0.000030125 -0.000048438 0.000024045 -0.000021093 0.000008266 -0.000013878 -0.000023162 0.000000613 -0.000007117 0.000038269 -0.000021084 -0.000035656 -0.000042536 0.000027897 0.000018105 -0.000063824 0.000008493 0.000035870 0.000033739 -0.000027074 -0.000081039 0.000023937 0.000011966 -0.000030090 -0.000041625 -0.000003201 -0.000008816 0.000021493 -0.000014461 0.000041375 -0.000004750 -0.000004211 -0.000001535 -0.000017561 0.000007871 -0.000004435 0.000025535 0.000005354 -0.000000622 0.000000764 0.000000107 -0.000007399 0.000017048 -0.000000158 -0.000006318 0.000012508 -0.000008327 0.000015973 -0.000000545 -0.000005123 -0.000012323 -0.000006124 -0.000006296 0.000000073 -0.000035347 0.000057132 -0.000033223 0.000007811 -0.000024825 0.000006178 0.000012138 -0.000011548 0.000011383 0.000003842 -0.000003679 0.000020901 0.000019407 -0.000005977 -0.000007633 -0.000005541 0.000001443 -0.000005447 0.000004639 0.000019629 0.000020467 -0.000004889 -0.000000408 0.000000300 -0.000000553 -0.000006651 -0.000004128 0.000001218 0.000013311 -0.000000770 -0.000025720 0.000012378 -0.000000634 -0.000019515 -0.000004479 0.000009266 -0.000009719 -0.000005752 -0.000003250 -0.000007848 -0.000003920 -0.000016817 0.000007995 0.000010463 0.000008413 0.000000017 0.000009868 0.000007259 0.000005399 -0.000010018 -0.000003262 -0.000001978 0.000002221 -0.000001062 0.000000594 -0.000003253 -0.000004188 358.1944999999997 AuxInfo=1/0/N:27,18,25,21,24,17,15,26,16,23,20,22,19,13,11,10,12,14,9,6,8,4,3,5,2,7,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2,21.1/rA:44OOOOOOOO1N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s11;s1s2s12;s6s13;s2;s16;s16;s7s17;s9s19;s18s20;s7;s9s22;s22;s23;s8s24;s25s26;s10;s11;s12;s13;s14;s15;s15;s3;s4;s5;s6;s17;s18;s21;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000125273 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H17NO8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.1944999999997 0 1 AuxInfo=1/0/N:27,18,25,21,24,17,15,26,16,23,20,22,19,13,11,10,12,14,9,6,8,4,3,5,2,7,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2,21.1/rA:44OOOOOOOO1N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s11;s1s2s12;s6s13;s2;s16;s16;s7s17;s9s19;s18s20;s7;s9s22;s22;s23;s8s24;s25s26;s10;s11;s12;s13;s14;s15;s15;s3;s4;s5;s6;s17;s18;s21;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26751.inp" -scrdir="/scratch/" chk=000125273-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 000125273 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 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000193 0.000051 0.074123 0.026059 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.408608e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2416.0832329003 304 716 304 98 98 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.1944999999997 AuxInfo=1/0/N:27,18,25,21,24,17,15,26,16,23,20,22,19,13,11,10,12,14,9,6,8,4,3,5,2,7,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2,21.1/rA:44OOOOOOOO1N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s11;s1s2s12;s6s13;s2;s16;s16;s7s17;s9s19;s18s20;s7;s9s22;s22;s23;s8s24;s25s26;s10;s11;s12;s13;s14;s15;s15;s3;s4;s5;s6;s17;s18;s21;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358382 0.000000 4.210116 4.858060 0.000000 2.875084 4.490731 2.946008 0.000000 3.763012 2.965661 2.860791 4.418354 0.000000 2.826920 4.908470 6.243652 4.329243 6.376631 0.000000 5.071085 4.879801 8.817139 7.916246 7.168840 4.941610 0.000000 9.647907 9.688736 13.386809 12.356851 11.851532 8.541489 4.811292 0.000000 6.743215 5.634915 10.330931 9.513195 8.194312 7.293540 2.886744 5.536346 0.000000 2.886931 3.764416 1.451558 2.523393 2.396418 4.960325 7.395707 11.941735 9.039354 0.000000 2.450731 4.200650 2.452744 1.463486 3.788232 3.877012 7.279757 11.666811 9.137340 1.548479 0.000000 2.470002 2.397782 2.469940 3.070999 1.465524 5.138037 6.668472 11.399549 7.915416 1.543301 2.548484 0.000000 1.504005 3.705589 3.788250 2.470701 4.203890 2.467460 5.872277 10.152299 7.930790 2.498475 1.548167 2.936719 0.000000 1.469557 1.446633 3.813155 3.558567 2.481900 4.109207 5.147112 9.885902 6.536685 2.523537 2.929949 1.537699 2.446031 0.000000 2.413482 4.763917 5.047149 2.995717 5.699367 1.463856 6.046206 9.930831 8.240997 3.913688 2.602469 4.364786 1.531294 3.737142 0.000000 3.028632 1.407602 6.170850 5.597523 4.170363 4.952197 3.678152 8.440358 4.232006 4.968133 5.249692 3.722066 4.404573 2.459848 5.215749 0.000000 3.100185 2.487493 6.693743 5.950358 4.942309 4.221810 2.393885 7.204907 3.771391 5.336488 5.404881 4.395882 4.231309 2.899575 4.823589 1.412806 0.000000 4.324038 2.383006 7.207965 6.684279 4.984058 6.213077 4.210071 8.679108 3.727684 6.137676 6.502218 4.744150 5.760749 3.719097 6.516687 1.422401 2.474030 0.000000 4.427395 3.732004 8.091973 7.280007 6.226404 5.038691 1.401744 6.040654 2.481148 6.731727 6.762939 5.778534 5.506665 4.298431 5.900120 2.409884 1.403582 2.808523 0.000000 5.427080 4.234932 8.944774 8.180135 6.834333 6.297107 2.456474 6.325861 1.400886 7.669970 7.807535 6.520844 6.668590 5.157405 7.098892 2.831182 2.486648 2.454839 1.431261 0.000000 5.352992 3.677968 8.521863 7.886558 6.268631 6.780594 3.734516 7.732170 2.444481 7.381379 7.662168 6.052304 6.744830 4.892283 7.336929 2.438606 2.852063 1.399359 2.444173 1.423461 0.000000 6.454117 6.133899 10.224106 9.288319 8.478890 6.142427 1.418173 3.636313 2.482780 8.807898 8.688387 8.039467 7.266028 6.525366 7.342443 4.833461 3.690494 5.057190 2.423650 2.799614 4.222325 0.000000 7.142547 6.396187 10.868954 9.972144 8.882951 7.208428 2.480840 4.193914 1.342827 9.505906 9.492977 8.540453 8.158604 7.077380 8.323060 5.000309 4.185997 4.798162 2.782437 2.343336 3.650100 1.474537 0.000000 7.307199 7.281274 11.059991 10.076626 9.485950 6.523457 2.402032 2.410019 3.732895 9.619551 9.401287 9.012554 7.914814 7.494284 7.836497 6.051334 4.795916 6.393872 3.671172 4.171107 5.593763 1.371497 2.502263 0.000000 8.573765 7.832030 12.319859 11.392686 10.304582 8.462617 3.786050 3.659550 2.417628 10.953332 10.921621 9.991900 9.561052 8.531156 9.648527 6.430145 5.639086 6.116103 4.235636 3.688367 4.861978 2.496031 1.454181 2.884607 0.000000 8.731629 8.589061 12.507735 11.503818 10.846992 7.907738 3.758688 1.281219 4.255544 11.071464 10.861774 10.417434 9.374078 8.899730 9.252183 7.296565 6.126101 7.451331 4.886712 5.068733 6.466410 2.463118 2.912920 1.471243 2.503166 0.000000 9.243796 8.766827 13.035860 12.057471 11.158403 8.754848 4.251857 2.412037 3.671966 11.629339 11.510783 10.801494 10.075959 9.303198 10.042772 7.393620 6.421565 7.260769 5.053251 4.805937 6.086257 2.834061 2.462609 2.520844 1.373921 1.487116 0.000000 3.259763 4.097023 2.115754 3.451036 2.568930 5.014273 7.162765 11.551593 8.988986 1.116119 2.166127 2.153454 2.686118 2.756812 4.134876 5.128113 5.291427 6.368551 6.633991 7.664172 7.518087 8.562590 9.351544 9.285902 10.776534 10.738831 11.373302 0.000000 3.431944 5.267403 2.677092 2.045534 4.565042 4.247913 8.027247 12.220439 10.061813 2.174575 1.103210 3.496949 2.205547 3.939009 2.895250 6.276381 6.313741 7.563746 7.640601 8.759582 8.693372 9.427847 10.330087 10.031117 11.740028 11.497443 12.244850 2.498327 0.000000 2.760593 2.560070 2.707276 2.804148 2.130696 5.487320 7.179300 11.959536 8.180132 2.188658 2.849063 1.109329 3.408876 2.166476 4.636081 3.956603 4.833683 4.782511 6.183470 6.781242 6.150366 8.518058 8.907392 9.557079 10.351581 10.934585 11.232820 3.084521 3.840212 0.000000 2.133561 3.973383 4.061337 3.439950 4.221984 2.692492 5.565061 9.704041 7.831192 2.709675 2.207813 3.234528 1.110983 2.626584 2.169168 4.522460 4.135407 5.936601 5.353139 6.614698 6.831482 6.955687 7.951008 7.511048 9.333484 8.981805 9.767632 2.418665 2.597942 3.984913 0.000000 2.125118 2.113115 4.195090 4.328156 2.683671 4.189044 4.731311 9.345936 6.373132 2.847042 3.378748 2.198472 2.698581 1.113783 4.010622 2.682133 2.730422 4.001239 4.056196 5.054656 5.002156 6.112250 6.780621 6.992603 8.215253 8.410750 8.899793 2.619310 4.214893 3.099872 2.395110 0.000000 2.685989 4.940857 5.191378 2.618695 6.004719 2.142106 6.621532 10.550185 8.566253 4.225130 2.809998 4.573123 2.174188 4.094369 1.107581 5.472866 5.276428 6.653651 6.346853 7.414493 7.519729 7.882326 8.745631 8.450833 10.064476 9.829171 10.528425 4.699452 3.170508 4.577038 3.089997 4.619050 0.000000 3.386928 5.729958 5.275586 3.432422 6.303372 2.055148 6.791020 10.396100 9.156139 4.279362 2.906996 5.039495 2.165916 4.575927 1.102570 6.212029 5.742561 7.549055 6.786634 8.049415 8.356259 8.059856 9.141885 8.415835 10.433748 9.823568 10.725465 4.365459 2.768789 5.385149 2.494502 4.712075 1.795808 0.000000 4.711648 4.908599 0.992954 3.820776 2.412287 6.944446 9.024190 13.631553 10.377010 1.987593 3.304510 2.563781 4.479951 4.013325 5.845934 6.230054 6.856101 7.164481 8.229168 8.994513 8.490306 10.407528 10.976264 11.292460 12.419783 12.718715 13.183582 2.402790 3.603070 2.859299 4.630982 4.309702 6.036920 6.129615 0.000000 2.387371 3.791950 3.421105 0.994218 4.244901 4.185009 7.366039 11.887541 8.757354 2.810792 2.005065 2.828206 2.533542 3.108634 3.063229 4.865763 5.328611 5.863229 6.627669 7.426709 7.062389 8.707717 9.288523 9.577352 10.703917 10.974993 11.434725 3.769642 2.863382 2.365246 3.576120 4.039072 2.581551 3.772896 4.149128 0.000000 4.113662 2.721273 3.695242 4.988933 0.990038 6.840138 7.114192 11.826249 7.788469 3.268888 4.541273 2.021419 4.835906 2.755484 6.273295 3.860999 4.844416 4.420722 6.037579 6.447082 5.718072 8.354533 8.596244 9.453997 9.993959 10.758447 10.938651 3.521009 5.408832 2.345931 4.919417 3.054241 6.504459 6.984558 3.204321 4.645108 0.000000 2.449683 4.261613 6.350270 4.406900 6.130900 0.991673 4.316207 8.178701 6.456612 5.025454 4.091865 4.901486 2.660114 3.716815 2.003557 4.168045 3.476207 5.351000 4.263305 5.441129 5.881170 5.523355 6.466964 6.059045 7.749743 7.433449 8.150354 5.170087 4.682126 5.166471 2.999210 3.904672 2.396616 2.877331 6.979210 4.039985 6.462167 0.000000 2.584778 2.800317 6.235116 5.439017 4.844030 3.344791 2.596523 7.262932 4.639942 4.810228 4.733050 4.159288 3.423177 2.635953 3.974998 2.205766 1.092095 3.477581 2.160466 3.464123 3.943318 4.010801 4.817460 4.881910 6.238545 6.309658 6.838498 4.660927 5.539592 4.733669 3.192758 2.289019 4.588014 4.806874 6.496678 4.956539 4.966788 2.757468 0.000000 4.720824 2.557724 7.098459 6.722682 4.829866 6.902940 5.302217 9.741207 4.622377 6.202433 6.684501 4.707546 6.175166 3.999206 7.019094 2.171602 3.449369 1.092961 3.900956 3.454773 2.180859 6.131514 5.781294 7.476366 7.038151 8.502131 8.237069 6.556223 7.773187 4.559853 6.452792 4.450783 7.045805 8.061454 6.976458 5.872827 4.115422 6.056264 4.366993 0.000000 6.355837 4.562080 9.378973 8.777844 7.043159 7.814975 4.610457 8.164496 2.640447 8.309227 8.634913 6.916635 7.779302 5.862188 8.363108 3.442607 3.945290 2.180303 3.427156 2.160396 1.093569 4.850070 3.974754 6.202809 4.951223 6.883463 6.273991 8.486014 9.686115 6.926791 7.900861 6.016546 8.483755 9.399263 9.295465 7.916776 6.391152 6.893415 5.036217 2.543812 0.000000 7.106236 7.389983 10.774297 9.781623 9.418387 6.012784 2.646717 2.674072 4.634810 9.326531 9.027109 8.888695 7.514810 7.390629 7.354689 6.285429 4.927379 6.846903 4.041463 4.835560 6.229399 2.155650 3.500090 1.093418 3.977773 2.211087 3.511407 8.928117 9.557503 9.497990 7.034562 6.824283 8.050457 7.816449 11.060502 9.375519 9.500728 5.698722 4.767111 7.939861 6.955596 0.000000 9.195583 8.238863 12.880426 11.984150 10.744851 9.290782 4.648539 4.575132 2.609708 11.555227 11.584774 10.491375 10.282561 9.080190 10.421434 6.833019 6.232662 6.295904 4.847923 4.004933 4.944416 3.474095 2.174029 3.977585 1.094429 3.512392 2.168818 11.432291 12.454827 10.781580 10.111275 8.831589 10.772445 11.260018 12.934603 11.242293 10.343157 8.520359 6.953773 7.109564 4.789018 5.070971 0.000000 10.331687 9.831450 14.129252 13.137486 12.225322 9.784413 5.345833 2.632224 4.576438 12.723827 12.601289 11.887805 11.160530 10.393061 11.094650 8.449035 7.507538 8.246345 6.131295 5.798415 7.018752 3.927721 3.469565 3.494286 2.162438 2.201033 1.095212 12.461285 13.329447 12.310007 10.849011 9.988270 11.569047 11.762027 14.269612 12.507561 11.985632 9.191007 7.933625 9.190324 7.099831 4.392591 2.541151 0.000000 C18H17NO8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.1944999999997 AuxInfo=1/0/N:27,18,25,21,24,17,15,26,16,23,20,22,19,13,11,10,12,14,9,6,8,4,3,5,2,7,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,19.2,21.1/rA:44OOOOOOOO1N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s11;s1s2s12;s6s13;s2;s16;s16;s7s17;s9s19;s18s20;s7;s9s22;s22;s23;s8s24;s25s26;s10;s11;s12;s13;s14;s15;s15;s3;s4;s5;s6;s17;s18;s21;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3958193 0.0792052 0.0699857 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= 19306 NPrTT= 100299 LenC2= 15096 LenP2D= 46628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.04D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 287 287 287 287 287 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1350.48968764599 -1350.50080410683 -0.011116460843 -1350.11876080384 0.382043302986 -1349.22314333749 0.895617466359 -1349.22315403565 -0.000010698167 -1348.32254993172 0.900604103929 -1349.43450989287 -1.111959961152 -1342.26638411842 7.168125774451 -1350.24396347086 -7.977579352439 -1350.75430030708 -0.510336836217 -1350.87859306261 -0.124292755535 -1350.93179911780 -0.053206055189 -1350.93708308652 -0.005283968720 -1350.93991610025 -0.002833013726 -1350.94036726523 -0.000451164984 -1350.94041354232 -0.000046277084 -1350.94041704248 -0.000003500159 -1350.94042705596 -0.000010013483 -1350.94042799794 -0.000000941986 -1350.94042809535 -0.000000097405 -1350.94042810045 -0.000000005102 -1350.94042810260 -0.000000002149 -1350.94042810269 -0.000000000089 -1350.94042810267 0.000000000023 -1350.94042810 24 1.344901141786e+03 -7.991258682336e+03 2.879333879547e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300034 IEndB= 300034 NGot= 939524096 MDV= 939333423 LenX= 939333423 LenY= 939240566 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 2.64D+03 4.56D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 1.24D+03 7.12D+00. 132 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 5.18D+00 2.47D-01. 132 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 6.45D-03 6.58D-03. 109 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 1.54D-06 8.85D-05. 18 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 2.03D-10 1.72D-06. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 3.15D-14 1.87D-08. 1 vectors produced by pass 7 Test12= 2.02D-14 1.00D-09 XBig12= 6.89D-17 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 659 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 443.171 -72.177 253.267 -15.783 33.628 135.144 1025.064 -388.002 680.030 -117.759 161.661 260.172 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6993.800S 2017-07-18T08:27:50.000+02:00 -18.86026 -18.84619 -18.81878 -18.80446 -18.77774 -18.77553 -18.77315 -18.74714 -14.04602 -10.04868 -10.01767 -10.01636 -10.00821 -9.99252 -9.98881 -9.98862 -9.98838 -9.98281 -9.98230 -9.97882 -9.96433 -9.95000 -9.94847 -9.94481 -9.93934 -9.93261 -9.92455 -1.04525 -1.03962 -0.98397 -0.97530 -0.95227 -0.94019 -0.93865 -0.93533 -0.90110 -0.82715 -0.78547 -0.74890 -0.74440 -0.73867 -0.71130 -0.70429 -0.66457 -0.64388 -0.62621 -0.62258 -0.59512 -0.58412 -0.56996 -0.56098 -0.54915 -0.52940 -0.52046 -0.51014 -0.49881 -0.49184 -0.48717 -0.47313 -0.46835 -0.45464 -0.44659 -0.44364 -0.44146 -0.43350 -0.42325 -0.42037 -0.41370 -0.40366 -0.39803 -0.39401 -0.38967 -0.38293 -0.38175 -0.37205 -0.36893 -0.35894 -0.35517 -0.35023 -0.34344 -0.34082 -0.33959 -0.32642 -0.32321 -0.31185 -0.29451 -0.29202 -0.27899 -0.27460 -0.27153 -0.26246 -0.24684 -0.24625 -0.24343 -0.23777 -0.22894 -0.21334 -0.20111 -0.14905 -0.07802 -0.06923 -0.05377 -0.01939 -0.00937 0.00256 0.02019 0.02865 0.03327 0.04443 0.05300 0.05881 0.06543 0.06835 0.07514 0.09453 0.09598 0.10198 0.10626 0.10945 0.11671 0.11936 0.12144 0.12596 0.12894 0.13030 0.13801 0.14223 0.14639 0.15328 0.15789 0.16109 0.16953 0.17234 0.17466 0.18052 0.18720 0.19356 0.19782 0.20287 0.21524 0.22070 0.22804 0.22922 0.24131 0.25259 0.25936 0.26596 0.27381 0.28287 0.28449 0.28697 0.29280 0.29635 0.29820 0.30316 0.30625 0.31641 0.31731 0.32346 0.32745 0.32964 0.33316 0.33935 0.34306 0.35141 0.35412 0.35601 0.35867 0.36633 0.36886 0.37396 0.37915 0.38315 0.38542 0.39280 0.39846 0.40204 0.40472 0.40830 0.41252 0.41963 0.42864 0.43620 0.43936 0.44666 0.45753 0.46799 0.47098 0.47604 0.48902 0.49578 0.50166 0.50913 0.52806 0.54318 0.54636 0.56628 0.58133 0.58559 0.58874 0.59327 0.60379 0.61448 0.62067 0.63147 0.64317 0.65253 0.66721 0.67374 0.69230 0.70564 0.71357 0.73302 0.74572 0.74800 0.75614 0.76271 0.77240 0.78065 0.78530 0.81254 0.82451 0.83199 0.84387 0.85635 0.86213 0.86417 0.87392 0.88406 0.89328 0.89653 0.91301 0.92302 0.93046 0.93240 0.93645 0.95084 0.95957 0.97542 0.97930 0.98673 0.98798 0.99689 1.01507 1.02057 1.03101 1.05191 1.06248 1.09541 1.10816 1.11535 1.12377 1.13215 1.14975 1.16389 1.17318 1.17803 1.18286 1.19510 1.22828 1.23638 1.25278 1.29247 1.33224 1.36889 1.41910 1.43271 1.45862 1.48223 1.63949 1.65582 1.68888 1.69869 1.73188 1.74731 1.79294 1.86729 22.22569 22.30087 22.37943 22.48513 22.48748 22.50589 22.53196 22.53585 22.54522 22.57790 22.57917 22.60432 22.61683 22.62413 22.66257 22.68003 22.72653 22.74768 31.53031 41.46454 41.47602 41.49760 41.49999 41.50767 41.53804 41.56065 41.56218 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O O O 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 -0.282990 -0.263559 -0.418427 -0.413614 -0.448839 -0.431544 -0.257439 -0.234109 0.013188 -0.078511 -0.137546 -0.210428 -0.086230 -0.053154 -0.363694 0.394021 -0.481423 -0.396382 0.298457 0.016473 -0.308584 0.339884 0.004236 -0.502113 -0.274687 0.171795 -0.308173 0.201141 0.261623 0.255206 0.230789 0.230635 0.221425 0.224248 0.359534 0.341003 0.365780 0.356476 0.307685 0.265210 0.273325 0.287079 0.268194 0.264040 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O O O N C C C C C C C C C C C C C C C C C C -0.282990 -0.263559 -0.058894 -0.072611 -0.083059 -0.075068 -0.257439 -0.234109 0.013188 0.122630 0.124078 0.044778 0.144559 0.177481 0.081979 0.394021 -0.173738 -0.131172 0.298457 0.016473 -0.035259 0.339884 0.004236 -0.215034 -0.006493 0.171795 -0.044133 0.00000 1.18732480e+00 -2.31184701e+00 5.61571852e-02 4.43170986e+02 -7.21769407e+01 2.53267239e+02 -1.57826298e+01 3.36277402e+01 1.35144241e+02 -5.5205 -2.9695 -2.0083 -0.0006 -0.0005 0.0003 18.4811 26.0698 32.3138 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2884 26.0610 32.3071 56.9208 67.8801 76.8766 96.5924 98.8749 117.6392 161.5389 167.4717 169.8654 170.4976 215.7086 223.3268 250.6946 257.6999 262.1206 286.4303 310.4126 321.2530 345.5812 363.3239 369.5907 373.0584 385.4865 404.1242 411.0772 426.4004 431.5846 441.0155 447.0612 462.4052 467.3959 487.2260 512.1958 552.0661 562.8872 577.9733 601.5539 604.9729 622.0709 636.9277 667.1825 694.4441 720.6910 723.8353 745.2114 756.8016 807.6777 815.2181 823.6631 830.4790 841.6365 848.6911 859.7174 876.8308 884.7768 927.9336 945.5202 953.4173 964.7980 970.0233 986.3434 993.5231 1010.9865 1015.2975 1037.0596 1048.0730 1065.8737 1074.5663 1091.0356 1108.0574 1114.3704 1128.7819 1145.4736 1170.6625 1190.8951 1203.3399 1205.0056 1219.1827 1225.5538 1245.3570 1246.8832 1260.4851 1264.4037 1287.0858 1297.1358 1308.4237 1321.4294 1330.6819 1338.3643 1344.0919 1364.9438 1369.9734 1370.7651 1378.8352 1384.1614 1394.6092 1409.7882 1438.8367 1461.2812 1462.2475 1471.3872 1535.4726 1561.8339 1571.1280 1602.5913 1650.0603 2921.5527 2947.5873 2975.8716 3002.5860 3005.3503 3070.0149 3090.5675 3151.2462 3165.7117 3174.1489 3178.0298 3179.6266 3185.6186 3509.7849 3540.1729 3554.8452 3579.7286 7.5422 5.9000 6.9877 7.2662 7.3158 5.4093 4.6622 5.1152 7.8537 6.5508 5.2693 4.4799 5.3905 5.8597 4.7273 5.1475 5.0221 5.0791 4.0887 5.4716 5.5255 4.6160 2.4395 3.5604 1.5227 3.4909 1.2413 1.8132 3.8579 2.3518 1.6977 5.0965 5.3339 3.1438 7.0389 4.3066 10.3408 7.0652 4.1235 5.0636 4.5627 5.9707 3.3609 4.2856 8.0797 3.7574 5.3724 5.3282 3.9464 5.2814 4.0561 1.4592 1.5249 4.6434 3.1055 1.7088 1.6959 3.7200 2.3396 4.2564 4.2532 1.3339 4.0581 1.2926 4.3116 4.9534 4.6020 2.6644 2.4988 2.6611 2.9232 2.0249 2.9958 2.1970 1.4691 2.1342 1.1428 1.3554 2.0453 1.3332 2.1724 1.3310 1.7020 2.1835 1.2884 1.4045 1.2797 3.6693 1.4411 1.2887 1.2945 2.1396 1.2789 1.9932 1.9938 1.2629 1.3577 1.4825 1.3763 5.8774 5.1401 5.6503 1.0876 4.1293 7.5757 8.3647 8.4784 6.8309 8.0833 1.0817 1.0834 1.0836 1.0650 1.0838 1.0871 1.1003 1.0873 1.0886 1.0983 1.0944 1.0927 1.0978 1.0653 1.0654 1.0658 1.0663 0.0015 0.0024 0.0043 0.0139 0.0199 0.0188 0.0256 0.0295 0.0640 0.1007 0.0871 0.0762 0.0923 0.1606 0.1389 0.1906 0.1965 0.2056 0.1976 0.3106 0.3360 0.3248 0.1897 0.2865 0.1249 0.3056 0.1194 0.1805 0.4133 0.2581 0.1945 0.6001 0.6720 0.4046 0.9845 0.6657 1.8569 1.3189 0.8116 1.0796 0.9839 1.3613 0.8033 1.1240 2.2957 1.1498 1.6584 1.7434 1.3317 2.0299 1.5882 0.5833 0.6197 1.9379 1.3179 0.7441 0.7682 1.7158 1.1869 2.2420 2.2779 0.7316 2.2498 0.7409 2.5075 2.9830 2.7950 1.6883 1.6172 1.7813 1.9887 1.4202 2.1671 1.6074 1.1029 1.6499 0.9228 1.1325 1.7449 1.1406 1.9025 1.1779 1.5553 2.0001 1.2061 1.3230 1.2490 3.6375 1.4536 1.3259 1.3505 2.2581 1.3612 2.1879 2.2047 1.3982 1.5209 1.6735 1.5771 6.8825 6.2697 7.1086 1.3701 5.2672 10.5234 12.0219 12.3306 10.3365 12.9670 5.4397 5.5461 5.6537 5.6573 5.7676 6.0366 6.1919 6.3616 6.4278 6.5196 6.5124 6.5089 6.5637 7.7317 7.8670 7.9352 8.0508 0.2773 0.2751 0.5710 0.3713 0.9189 6.4566 2.7468 1.7659 3.5750 0.9984 3.8005 3.0163 1.0054 15.4153 5.7944 4.7621 3.7982 6.3927 13.2219 2.1657 13.2994 8.3250 54.5898 27.0646 56.5943 58.0386 222.2580 60.2298 2.2248 57.6821 147.4774 26.5296 31.9946 6.8700 15.0079 18.7795 1.5156 1.1890 2.8951 7.7829 6.5940 2.6443 10.7716 108.0639 4.1527 3.1694 10.7743 4.5829 0.0549 6.7637 44.2166 4.0078 34.2458 16.2291 69.7361 13.6944 78.3192 17.4803 49.6319 108.2831 45.7766 0.3750 226.7415 0.0014 97.7507 135.8168 223.4353 52.2485 36.9189 43.7821 34.1511 103.7366 57.5605 24.3284 22.1758 106.1904 53.8998 4.6011 228.2250 32.8905 10.3970 48.3415 154.9822 53.7162 20.0272 26.6805 4.1974 59.1276 28.7147 3.4086 32.6817 30.8013 0.8563 18.0851 27.8366 28.3761 10.6595 7.5665 14.6633 4.3588 12.7941 81.7110 6.6387 191.6684 104.5691 38.1484 62.2169 515.4318 20.1600 31.3041 23.4378 21.4965 29.3532 42.8059 11.4962 22.5134 0.0960 0.8501 10.5487 1.4288 0.5083 4.8044 5.2967 21.8885 11.0252 17.0484 8 8 8 8 8 8 8 8 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 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