Gaussian 09 GINC-KIMIK2022 CBGUSER 000230199 EM64L-G09RevD.01 4-Jan-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 188.13789999999995 0 1 AuxInfo=1/0/N:11,14,15,13,12,8,7,9,10,4,3,5,6,1,2/E:(2,3)(8,9)(14,15)/CRV:4.3,5.3/rA:37OOCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;;s3;s4;s1s6;s2s6;s4;s7;s8s12;s6;s6;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8227.inp" -scrdir="/scratch/" chk=000230199.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230199 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 16 16 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 15.9949146 15.9949146 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 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 15 5 9 5 10 4 5 7 16 8 11 17 18 9 10 14 15 12 19 20 13 21 22 23 24 25 26 27 28 29 13 30 31 32 33 34 35 36 37 1.4359 1.4421 1.4384 1.4415 1.5487 1.5385 1.5422 1.1191 1.5455 1.5324 1.119 1.1071 1.5498 1.5498 1.5319 1.5334 1.4955 1.1096 1.1149 1.4987 1.1081 1.1105 1.1023 1.104 1.104 1.1024 1.0955 1.0962 1.0952 1.3366 1.0888 1.0882 1.0937 1.0938 1.1021 1.0948 1.0964 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 4 5 5 7 3 3 3 8 8 11 1 1 1 2 2 3 9 9 9 10 10 14 3 3 3 12 12 19 4 4 4 13 13 21 1 1 1 6 6 23 2 2 2 6 6 25 4 4 4 27 27 28 7 7 13 8 8 12 6 6 6 32 32 33 6 6 6 35 35 36 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 10 5 7 16 7 16 16 8 11 17 11 17 17 2 3 18 3 18 18 10 14 15 14 15 15 12 19 20 19 20 20 13 21 22 21 22 22 6 23 24 23 24 24 6 25 26 25 26 26 27 28 29 28 29 29 13 30 30 12 31 31 32 33 34 33 34 34 35 36 37 36 37 37 113.9126 114.0099 111.594 110.3233 109.1993 109.9976 107.0609 108.5616 109.4789 112.3451 107.7491 109.6952 108.6466 108.8391 109.0761 107.7363 109.5322 105.3966 109.373 115.5191 107.4791 109.7504 109.5024 109.7335 109.5095 110.8019 112.8698 108.8097 109.237 111.0357 109.1976 105.4102 113.1548 109.1766 109.9851 109.9283 108.5493 105.7838 110.6583 108.9764 102.1223 112.3293 112.5335 109.7124 110.7031 102.1662 108.9207 112.5197 112.3127 109.7133 111.5951 111.0801 112.0103 106.7731 107.8314 107.2913 123.2024 115.0094 121.778 123.2587 114.929 121.8042 112.0614 112.046 109.6171 107.7935 107.5761 107.5437 112.4047 111.2684 111.2719 107.4225 107.431 106.7626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 5 10 10 10 5 5 5 5 5 5 7 7 7 16 16 16 4 4 4 7 7 7 16 16 16 4 4 4 5 5 5 16 16 16 3 3 3 11 11 11 17 17 17 3 3 3 8 8 8 17 17 17 10 10 10 14 14 14 15 15 15 9 9 9 14 14 14 15 15 15 9 9 9 10 10 10 15 15 15 9 9 9 10 10 10 14 14 14 3 3 19 19 20 20 4 4 21 21 22 22 7 7 30 30 1 1 1 1 1 1 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 5 5 5 9 9 9 5 5 5 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 2 3 18 6 23 24 1 3 18 6 25 26 8 11 17 8 11 17 8 11 17 1 2 18 1 2 18 1 2 18 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 27 28 29 27 28 29 27 28 29 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 30 13 30 13 30 12 31 12 31 12 31 8 31 8 31 -58.7135 -172.639 60.9629 57.8135 -66.1747 177.8057 58.5582 173.9983 -61.2166 -57.4402 -177.4618 66.5189 -177.3787 -55.2455 64.632 60.0189 -177.848 -57.9704 -59.218 62.9152 -177.2073 -71.9704 171.6712 50.8259 50.8183 -65.54 173.6147 168.5951 52.2367 -68.6086 -45.5705 -169.2966 76.1096 -169.1042 67.1698 -47.424 74.0529 -49.6732 -164.267 -45.0441 -167.8107 76.5362 -168.7502 68.4831 -47.1699 72.3834 -50.3832 -166.0363 67.616 -173.3579 -53.397 -170.3737 -51.3476 68.6133 -51.6262 67.3999 -172.6392 -52.2213 69.8217 -165.7628 67.0653 -170.8918 -46.4762 -171.1006 -49.0576 75.3579 52.056 165.6712 -69.9358 -67.2414 46.3738 170.7668 170.9308 -75.4541 48.9389 60.2155 -178.4617 -59.1483 178.1093 -60.5678 58.7456 -60.8387 60.4841 179.7975 58.7743 179.3054 -61.7703 -58.8409 61.6903 -179.3854 179.9749 -59.4939 59.4304 16.742 -164.4013 139.2307 -41.9126 -104.9604 73.8963 16.6871 -164.3327 139.0356 -41.9841 -105.697 73.2833 -1.8416 179.2465 179.3771 0.4653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 222 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44932 LenC2= 8463 LenP2D= 27990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.77D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00324 0.00343 0.00348 0.00511 0.00561 0.00596 0.01130 0.01202 0.01384 0.01800 0.01932 0.02907 0.02931 0.03609 0.03731 0.04110 0.04270 0.04424 0.04530 0.04725 0.04766 0.04928 0.05267 0.05380 0.05382 0.05409 0.05485 0.05544 0.05569 0.05576 0.05581 0.05761 0.05848 0.06038 0.06539 0.07518 0.09086 0.09183 0.09387 0.09541 0.10047 0.10306 0.11375 0.11612 0.12156 0.12889 0.13374 0.14954 0.15361 0.15689 0.15932 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16019 0.16152 0.16240 0.17037 0.19515 0.20017 0.21550 0.21940 0.25770 0.26555 0.27159 0.27344 0.27608 0.28806 0.29181 0.29248 0.29878 0.31662 0.31693 0.31769 0.32113 0.32469 0.32557 0.32684 0.32809 0.33016 0.33238 0.33258 0.33372 0.33428 0.33482 0.34020 0.34089 0.34101 0.34157 0.34218 0.34261 0.34344 0.34385 0.34946 0.35026 0.35982 0.37123 0.38450 0.40012 0.55316 RFO step: Lambda=-6.99971491D-07. 1 2 0.00098440 0.00000062 0.00000199 0.00000194 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 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 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 2.76855 2.78760 2.77060 2.78876 2.94364 2.89467 2.93224 2.09895 2.93274 2.92065 2.09443 2.11170 2.93610 2.93632 2.92286 2.92141 2.86332 2.09004 2.09674 2.86775 2.09652 2.10326 2.10674 2.08434 2.08429 2.10686 2.08740 2.09098 2.09398 2.56807 2.07753 2.07718 2.09048 2.09068 2.08382 2.09239 2.09038 2.09037 1.92676 1.92561 1.96503 1.93342 1.88446 1.93509 1.84914 1.89270 1.90816 1.98394 1.86811 1.92200 1.88899 1.88965 1.93771 1.90471 1.88655 1.89246 1.87882 1.96406 1.85840 1.92684 1.90728 1.92549 1.90889 1.93527 1.95748 1.90716 1.90217 1.92275 1.92207 1.84892 1.97662 1.90290 1.91008 1.91308 1.91467 1.84159 1.94960 1.90679 1.84052 1.91488 1.94572 1.90453 1.94857 1.84063 1.90734 1.94551 1.91548 1.90452 1.95262 1.92560 1.94102 1.87375 1.89131 1.87658 2.15295 2.04278 2.08744 2.14372 2.04866 2.09079 1.93346 1.93210 1.92948 1.88442 1.89185 1.89110 1.95072 1.93346 1.93340 1.88299 1.88377 1.87682 -1.05437 -3.13933 1.00259 1.02508 -1.09676 3.14152 1.05551 -3.13540 -1.00614 -1.02723 3.14028 1.09507 -3.03328 -0.87792 1.20760 1.07191 -3.05591 -0.97039 -0.99818 1.15718 -3.04048 -1.04181 3.12859 1.05232 1.13527 -0.97751 -3.05379 -3.09787 1.07254 -1.00374 -0.79855 -2.93584 1.33439 -2.99342 1.15247 -0.86048 1.26654 -0.87076 -2.88371 -0.78021 -2.91505 1.36193 -2.97176 1.17658 -0.82962 1.24886 -0.88598 -2.89218 1.19521 -3.00324 -0.92246 -2.94017 -0.85544 1.22534 -0.87802 1.20672 -2.99569 -0.95533 1.16183 -3.00959 1.13495 -3.03108 -0.91931 -3.01532 -0.89816 1.21361 0.95651 3.01009 -1.16108 -1.13464 0.91894 3.03096 3.01543 -1.21417 0.89785 1.06724 -3.12601 -1.03030 3.11655 -1.07670 1.01902 -1.04914 1.04080 3.13651 1.01261 3.11309 -1.08883 -1.01549 1.08500 -3.11692 3.14046 -1.04224 1.03902 0.25118 -2.88397 2.37960 -0.75554 -1.87040 1.27764 0.24564 -2.88922 2.37480 -0.76005 -1.89396 1.25437 0.03323 -3.11526 -3.11497 0.01973 0.00022 0.00010 -0.00013 0.00019 0.00010 0.00013 0.00003 -0.00003 -0.00003 0.00005 0.00004 -0.00014 -0.00002 -0.00003 -0.00003 0.00005 -0.00011 0.00005 -0.00004 -0.00006 0.00002 -0.00002 -0.00007 0.00003 0.00001 -0.00007 0.00000 -0.00003 -0.00006 -0.00008 -0.00001 0.00001 -0.00004 -0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00001 -0.00005 0.00000 0.00006 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00004 0.00001 0.00000 -0.00003 0.00008 -0.00010 -0.00002 0.00000 0.00006 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00005 -0.00002 0.00004 0.00003 -0.00001 0.00005 -0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00004 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00004 -0.00003 -0.00003 -0.00005 -0.00003 -0.00008 -0.00001 0.00006 0.00001 -0.00002 0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00002 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0.00072 0.00127 0.00099 0.00080 0.00108 0.00079 0.00060 0.00147 0.00118 0.00099 -0.00002 0.00043 0.00074 0.00024 0.00069 0.00100 0.00000 0.00044 0.00076 0.00005 -0.00078 -0.00012 -0.00029 -0.00112 -0.00045 -0.00016 -0.00099 -0.00032 -0.00068 -0.00052 -0.00063 -0.00018 -0.00003 -0.00013 -0.00029 -0.00013 -0.00024 0.00075 0.00075 0.00074 0.00053 0.00053 0.00052 0.00062 0.00062 0.00061 0.00013 -0.00016 -0.00024 -0.00053 -0.00056 -0.00085 0.00008 -0.00004 -0.00035 -0.00048 -0.00062 -0.00074 -0.00012 0.00000 0.00017 0.00030 0.00065 0.00032 -0.00033 0.00056 0.00071 0.00028 0.00013 -0.00009 -0.00012 0.00023 0.00013 -0.00043 -0.00014 -0.00019 -0.00013 0.00020 -0.00040 0.00018 -0.00009 -0.00022 0.00006 -0.00009 -0.00023 0.00007 0.00003 -0.00025 -0.00005 -0.00011 -0.00018 -0.00019 -0.00003 0.00002 -0.00014 -0.00012 0.00006 -0.00008 -0.00008 -0.00008 0.00042 0.00051 0.00017 -0.00007 -0.00041 0.00031 0.00036 -0.00039 -0.00001 -0.00032 -0.00005 0.00021 0.00022 -0.00003 0.00009 0.00008 -0.00102 -0.00002 0.00020 0.00067 0.00039 0.00012 -0.00032 -0.00002 -0.00005 -0.00010 0.00023 -0.00026 0.00018 -0.00011 0.00039 -0.00048 0.00014 -0.00026 0.00040 -0.00021 0.00009 -0.00019 0.00012 0.00014 -0.00063 0.00038 -0.00003 -0.00002 -0.00004 -0.00081 -0.00003 0.00032 0.00045 0.00006 0.00016 -0.00004 0.00026 -0.00030 0.00012 -0.00022 0.00001 -0.00029 0.00028 0.00011 -0.00026 0.00015 0.00013 0.00019 -0.00011 0.00000 -0.00006 -0.00016 0.00012 0.00000 0.00009 -0.00007 -0.00010 -0.00006 0.00104 0.00096 0.00072 -0.00085 -0.00150 -0.00121 -0.00084 -0.00070 0.00022 0.00042 0.00056 0.00093 -0.00010 -0.00006 -0.00033 -0.00058 -0.00055 -0.00081 0.00018 0.00022 -0.00005 0.00119 0.00103 0.00039 0.00146 0.00131 0.00066 0.00137 0.00122 0.00058 0.00032 0.00049 0.00110 -0.00007 0.00009 0.00070 -0.00046 -0.00029 0.00031 0.00020 0.00056 0.00072 0.00047 0.00083 0.00099 0.00026 0.00062 0.00077 0.00103 0.00072 0.00059 0.00095 0.00064 0.00050 0.00132 0.00101 0.00087 0.00038 0.00090 0.00111 0.00065 0.00116 0.00138 0.00038 0.00090 0.00111 -0.00034 -0.00117 -0.00058 -0.00070 -0.00153 -0.00094 -0.00052 -0.00135 -0.00076 -0.00077 -0.00055 -0.00070 -0.00023 -0.00001 -0.00016 -0.00038 -0.00016 -0.00031 0.00082 0.00081 0.00080 0.00055 0.00055 0.00054 0.00069 0.00068 0.00067 0.00015 -0.00020 -0.00010 -0.00045 -0.00052 -0.00087 0.00023 -0.00003 -0.00016 -0.00042 -0.00046 -0.00072 -0.00031 -0.00005 0.00005 0.00031 2.76921 2.78792 2.77027 2.78932 2.94435 2.89495 2.93236 2.09886 2.93262 2.92089 2.09457 2.11127 2.93595 2.93613 2.92273 2.92161 2.86292 2.09022 2.09665 2.86753 2.09658 2.10318 2.10652 2.08442 2.08432 2.10661 2.08735 2.09087 2.09379 2.56788 2.07749 2.07720 2.09034 2.09056 2.08388 2.09230 2.09030 2.09029 1.92718 1.92613 1.96520 1.93335 1.88404 1.93540 1.84951 1.89232 1.90815 1.98362 1.86805 1.92220 1.88921 1.88962 1.93781 1.90479 1.88553 1.89244 1.87902 1.96473 1.85880 1.92696 1.90696 1.92547 1.90884 1.93517 1.95771 1.90690 1.90235 1.92264 1.92246 1.84845 1.97676 1.90264 1.91048 1.91287 1.91476 1.84140 1.94972 1.90693 1.83989 1.91526 1.94569 1.90452 1.94854 1.83981 1.90731 1.94583 1.91592 1.90458 1.95278 1.92556 1.94128 1.87345 1.89143 1.87636 2.15296 2.04249 2.08772 2.14383 2.04840 2.09093 1.93359 1.93230 1.92937 1.88442 1.89179 1.89094 1.95085 1.93347 1.93348 1.88292 1.88367 1.87676 -1.05333 -3.13838 1.00330 1.02424 -1.09826 3.14031 1.05466 -3.13610 -1.00592 -1.02682 3.14084 1.09600 -3.03338 -0.87798 1.20728 1.07133 -3.05646 -0.97120 -0.99800 1.15740 -3.04053 -1.04063 3.12962 1.05271 1.13673 -0.97621 -3.05312 -3.09649 1.07376 -1.00316 -0.79823 -2.93535 1.33549 -2.99349 1.15257 -0.85978 1.26607 -0.87105 -2.88340 -0.78000 -2.91448 1.36265 -2.97129 1.17742 -0.82863 1.24912 -0.88536 -2.89141 1.19624 -3.00252 -0.92187 -2.93923 -0.85480 1.22584 -0.87670 1.20773 -2.99481 -0.95495 1.16273 -3.00848 1.13559 -3.02991 -0.91793 -3.01494 -0.89726 1.21472 0.95617 3.00892 -1.16166 -1.13534 0.91741 3.03002 3.01492 -1.21552 0.89709 1.06647 -3.12656 -1.03100 3.11632 -1.07671 1.01885 -1.04951 1.04064 3.13620 1.01343 3.11390 -1.08802 -1.01493 1.08555 -3.11638 3.14114 -1.04156 1.03969 0.25133 -2.88417 2.37950 -0.75600 -1.87091 1.27678 0.24586 -2.88925 2.37464 -0.76048 -1.89442 1.25365 0.03292 -3.11531 -3.11492 0.02004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000038 0.004022 0.000984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.897919e-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 1 1 2 2 3 3 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 15 5 9 5 10 4 5 7 16 8 11 17 18 9 10 14 15 12 19 20 13 21 22 23 24 25 26 27 28 29 13 30 31 32 33 34 35 36 37 1.4651 1.4751 1.4661 1.4757 1.5577 1.5318 1.5517 1.1107 1.5519 1.5455 1.1083 1.1175 1.5537 1.5538 1.5467 1.5459 1.5152 1.106 1.1095 1.5175 1.1094 1.113 1.1148 1.103 1.103 1.1149 1.1046 1.1065 1.1081 1.359 1.0994 1.0992 1.1062 1.1063 1.1027 1.1072 1.1062 1.1062 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 4 4 4 5 5 7 3 3 3 8 8 11 1 1 1 2 2 3 9 9 9 10 10 14 3 3 3 12 12 19 4 4 4 13 13 21 1 1 1 6 6 23 2 2 2 6 6 25 4 4 4 27 27 28 7 7 13 8 8 12 6 6 6 32 32 33 6 6 6 35 35 36 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 10 5 7 16 7 16 16 8 11 17 11 17 17 2 3 18 3 18 18 10 14 15 14 15 15 12 19 20 19 20 20 13 21 22 21 22 22 6 23 24 23 24 24 6 25 26 25 26 26 27 28 29 28 29 29 13 30 30 12 31 31 32 33 34 33 34 34 35 36 37 36 37 37 110.395 110.3296 112.588 110.777 107.9714 110.8725 105.948 108.444 109.3296 113.6713 107.0346 110.1223 108.2311 108.2691 111.0228 109.1317 108.0912 108.4298 107.6485 112.5322 106.4787 110.3999 109.279 110.3227 109.3712 110.8827 112.1553 109.2723 108.9863 110.1652 110.1268 105.9355 113.2518 109.028 109.4396 109.6115 109.7023 105.5153 111.7039 109.2508 105.4541 109.7145 111.4815 109.1218 111.6451 105.4601 109.2824 111.4695 109.7486 109.1212 111.8771 110.3289 111.2124 107.3581 108.364 107.52 123.355 117.0428 119.6012 122.8261 117.3794 119.7933 110.7791 110.7012 110.5513 107.9693 108.395 108.3521 111.7682 110.7793 110.7754 107.8873 107.9323 107.5336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 5 10 10 10 5 5 5 5 5 5 7 7 7 16 16 16 4 4 4 7 7 7 16 16 16 4 4 4 5 5 5 16 16 16 3 3 3 11 11 11 17 17 17 3 3 3 8 8 8 17 17 17 10 10 10 14 14 14 15 15 15 9 9 9 14 14 14 15 15 15 9 9 9 10 10 10 15 15 15 9 9 9 10 10 10 14 14 14 3 3 19 19 20 20 4 4 21 21 22 22 7 7 30 1 1 1 1 1 1 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 5 5 5 9 9 9 5 5 5 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 3 18 6 23 24 1 3 18 6 25 26 8 11 17 8 11 17 8 11 17 1 2 18 1 2 18 1 2 18 12 19 20 12 19 20 12 19 20 13 21 22 13 21 22 13 21 22 27 28 29 27 28 29 27 28 29 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 30 13 30 13 30 12 31 12 31 12 31 8 31 8 -60.4111 -179.8706 57.444 58.7329 -62.8398 179.9959 60.4762 -179.6454 -57.6475 -58.8561 179.9249 62.7426 -173.7941 -50.301 69.1907 61.4159 -175.091 -55.5993 -57.1916 66.3016 -174.2068 -59.6915 179.255 60.2932 65.0462 -56.0073 -174.9691 -177.4946 61.4519 -57.5099 -45.7536 -168.2115 76.4549 -171.5103 66.0319 -49.3018 72.5671 -49.8907 -165.2244 -44.7025 -167.0199 78.0331 -170.2693 67.4132 -47.5337 71.5544 -50.7631 -165.71 68.4804 -172.073 -52.8532 -168.4595 -49.0129 70.2069 -50.3066 69.14 -171.6402 -54.7363 66.568 -172.4366 65.0277 -173.6679 -52.6726 -172.765 -51.4606 69.5348 54.8038 172.4653 -66.5249 -65.0103 52.6513 173.6611 172.7716 -69.5669 51.4429 61.1482 -179.1072 -59.0318 178.5653 -61.6901 58.3853 -60.1111 59.6336 179.709 58.0181 178.3669 -62.3853 -58.1831 62.1658 -178.5865 179.935 -59.7161 59.5316 14.3914 -165.2392 136.3411 -43.2895 -107.1657 73.2036 14.0741 -165.5399 136.066 -43.5479 -108.5159 71.8702 1.9037 -178.4913 -178.4747 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:11,14,15,13,12,8,7,9,10,4,3,5,6,1,2/E:(2,3)(8,9)(14,15)/CRV:4.3,5.3/rA:37OOCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;;s3;s4;s1s6;s2s6;s4;s7;s8s12;s6;s6;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341140 0.000000 2.403096 2.368835 0.000000 3.034250 3.761764 1.548690 0.000000 1.435884 1.438440 1.538544 2.553307 0.000000 2.461344 2.461639 4.236506 5.297736 2.899519 0.000000 2.780831 2.889806 1.542159 2.536870 2.523528 4.412791 0.000000 4.417112 4.886800 2.526543 1.545534 3.905444 6.635919 2.977721 0.000000 1.442073 2.815558 3.729998 4.391867 2.412465 1.549756 4.086898 5.830935 0.000000 2.816504 1.441548 3.706916 4.957380 2.415497 1.549822 4.165599 6.218526 2.499304 0.000000 3.681904 4.251661 2.559556 1.532429 3.003383 5.743305 3.912705 2.516625 4.771778 5.255227 0.000000 4.108083 4.311527 2.531302 2.878962 3.862857 5.893886 1.495520 2.495955 5.475822 5.639048 4.352114 0.000000 4.702870 5.059187 2.866505 2.540981 4.348852 6.763124 2.492412 1.498747 6.139310 6.434046 3.861345 1.336561 0.000000 3.003331 3.005414 4.553820 5.726072 3.600728 1.531917 4.191216 6.857729 2.520523 2.520316 6.511018 5.566782 6.646822 0.000000 3.790858 3.790678 5.681516 6.654909 4.245358 1.533355 5.944603 8.061111 2.517851 2.518016 6.902869 7.424728 8.270515 2.523166 0.000000 3.345656 2.511502 1.119110 2.188780 2.151706 4.788464 2.174723 2.752977 4.530673 3.913611 2.829912 2.893003 3.114469 5.142507 6.182117 0.000000 2.723665 4.126711 2.169613 1.119007 2.812133 5.167145 2.734065 2.178710 4.045537 5.160736 2.169787 3.103495 2.889986 5.524436 6.484552 3.098491 0.000000 2.085761 2.085976 2.249535 2.817583 1.107100 3.293986 3.527368 4.255807 2.684415 2.687604 2.657936 4.744061 5.006060 4.335215 4.366912 2.618511 3.149844 0.000000 3.204434 2.587363 2.170916 3.486095 2.810852 4.201066 1.109585 3.905208 4.278750 3.804992 4.717480 2.158483 3.312390 3.793478 5.710487 2.424195 3.783621 3.858225 0.000000 2.302109 3.149584 2.180433 2.910827 2.659213 4.006735 1.114918 3.569490 3.524885 4.164640 4.281897 2.139201 3.113893 3.655003 5.502993 3.084970 2.665051 3.691049 1.769656 0.000000 5.042397 5.832838 3.478416 2.177504 4.715163 7.394140 3.897357 1.108052 6.420206 7.099570 2.820384 3.301755 2.146181 7.649515 8.773705 3.806984 2.438226 4.955523 4.898567 4.293930 0.000000 5.077693 5.113869 2.910712 2.189758 4.283302 7.124675 3.571312 1.110490 6.447341 6.478530 2.661681 3.110703 2.130341 7.431121 8.525756 2.697121 3.093923 4.496498 4.305543 4.362910 1.769285 0.000000 2.080464 3.282462 4.129820 4.579623 2.716723 2.216923 4.809414 6.104253 1.102264 2.847733 4.599373 6.161152 6.651849 3.493237 2.711064 4.848468 4.282772 2.518894 5.081522 4.363960 6.616028 6.642583 0.000000 1.991725 3.762125 4.386770 4.878555 3.287669 2.220765 4.484697 6.247518 1.103971 3.477440 5.390016 5.758858 6.446789 2.701148 2.925347 5.313132 4.298182 3.646628 4.756475 3.684783 6.724536 6.999806 1.804061 0.000000 3.761743 1.991903 4.351596 5.744090 3.290885 2.220676 4.607666 6.866426 3.477184 1.104001 6.122523 6.025428 6.927825 2.699940 2.926179 4.376158 6.027980 3.650530 3.993150 4.704118 7.822631 7.048853 3.906121 4.350378 0.000000 3.286083 2.079383 4.108663 5.179701 2.721564 2.216852 4.884876 6.514775 2.848556 1.102363 5.150340 6.323143 6.954292 3.492908 2.710191 4.215617 5.449309 2.524696 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2.626698 4.204010 4.048399 6.908929 6.302475 6.451264 6.997738 6.061496 5.977075 5.726274 0.000000 5.756084 6.118239 3.946410 3.503400 5.436425 7.820300 3.490461 2.192133 7.190131 7.501869 4.701286 2.122211 1.088246 7.627463 9.332806 4.099732 3.788661 6.070985 4.217173 4.052903 2.446113 2.612269 7.709194 7.440183 7.956674 8.032149 5.617805 4.822040 4.966868 2.483476 0.000000 3.419987 3.982060 5.249190 6.251218 4.333844 2.191269 4.773459 7.381667 2.787354 3.491799 7.080473 6.052667 7.127032 1.093733 2.802265 5.971652 5.864536 5.044997 4.511807 4.024228 8.073193 8.068767 3.765033 2.519147 3.747088 4.365335 6.644058 7.954333 7.566218 6.222952 8.065941 0.000000 3.982262 3.426872 5.242034 6.547689 4.338468 2.191111 4.826247 7.606834 3.491936 2.789692 7.322261 6.162866 7.313651 1.093774 2.799255 5.659211 6.457893 5.048951 4.206033 4.439986 8.470541 8.091214 4.365274 3.746968 2.521233 3.765897 6.964517 8.321465 7.562661 6.290385 8.269454 1.767410 0.000000 2.655137 2.654611 3.794952 5.006060 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0.52080 0.27335 0.52119 0.27449 0.51554 0.27312 0.51547 0.27262 0.50924 0.22881 0.51536 0.26801 0.51346 0.26416 0.51350 0.26481 2.2301 -1.3547 0.0313 2.6095 -84.3465 -90.9807 -95.1875 0.4902 0.4471 1.1008 5.8251 -0.8092 -5.0159 0.4902 0.4471 1.1008 -2.7622 15.7286 -0.1666 -2.3553 -1.3057 -0.5186 4.0655 1.4248 -1.3896 -1.4302 -3815.8011 -910.4048 -411.2598 -15.9811 -33.0952 -62.5360 -29.0942 13.0955 -27.2484 -795.7752 -706.2186 -225.5304 -15.2002 -15.6690 1.0733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:11,14,15,13,12,8,7,9,10,4,3,5,6,1,2/E:(2,3)(8,9)(14,15)/CRV:4.3,5.3/rA:37OOCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;;s3;s4;s1s6;s2s6;s4;s7;s8s12;s6;s6;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.416004 0.000000 2.442087 2.432274 0.000000 2.964557 3.838058 1.557709 0.000000 1.465055 1.466138 1.531794 2.570186 0.000000 2.507033 2.506762 4.313317 5.291038 2.909781 0.000000 2.983756 2.876606 1.551673 2.559094 2.539247 4.629033 0.000000 4.415580 4.964796 2.536799 1.551941 3.916286 6.695394 3.015021 0.000000 1.475134 2.862074 3.763534 4.326004 2.414268 1.553715 4.322712 5.829368 0.000000 2.862185 1.475748 3.757087 4.983552 2.414702 1.553834 4.248138 6.268196 2.489590 0.000000 3.468094 4.380941 2.597756 1.545542 3.016691 5.606617 3.955504 2.539206 4.498161 5.254340 0.000000 4.294606 4.329931 2.544961 2.897835 3.887633 6.129883 1.515205 2.526981 5.713087 5.741376 4.397736 0.000000 4.827338 5.111419 2.881350 2.563389 4.375960 6.942322 2.531191 1.517547 6.295785 6.523253 3.903289 1.358964 0.000000 3.043587 3.041284 4.697267 5.757781 3.621651 1.546713 4.486739 7.005005 2.545916 2.544821 6.423250 5.911465 6.933458 0.000000 3.845291 3.846397 5.747582 6.636144 4.264941 1.545943 6.168321 8.097764 2.527859 2.529398 6.720831 7.670011 8.445438 2.546945 0.000000 3.373293 2.635850 1.110715 2.174352 2.124863 4.888240 2.175295 2.722518 4.533140 3.997710 2.876253 2.883864 3.081061 5.367948 6.249296 0.000000 2.672728 4.165707 2.160177 1.108325 2.857089 5.163322 2.721972 2.170978 4.042383 5.182893 2.165882 3.081733 2.891753 5.485698 6.499976 3.068878 0.000000 2.100449 2.095642 2.215174 2.864888 1.117465 3.233458 3.530336 4.249969 2.621123 2.615955 2.701327 4.746868 5.007931 4.304410 4.302298 2.480483 3.300806 0.000000 3.465143 2.569570 2.182610 3.505051 2.826356 4.517405 1.106001 3.927175 4.587209 3.934809 4.766633 2.162057 3.325735 4.251674 6.027733 2.434575 3.774726 3.822987 0.000000 2.554282 3.085358 2.181522 2.929757 2.689749 4.222243 1.109547 3.612290 3.838907 4.222983 4.301751 2.164239 3.172316 3.873189 5.754189 3.078118 2.661840 3.761884 1.768665 0.000000 5.006777 5.908410 3.488037 2.182214 4.735465 7.418695 3.925614 1.109432 6.388799 7.138436 2.831355 3.318761 2.159623 7.734187 8.778321 3.781684 2.433271 4.993521 4.914389 4.329757 0.000000 5.046315 5.216134 2.926786 2.190211 4.271085 7.164021 3.627776 1.112999 6.384621 6.523488 2.678303 3.174288 2.163463 7.605076 8.517729 2.679547 3.082184 4.412579 4.349293 4.414482 1.769240 0.000000 2.122102 3.282162 4.087991 4.481128 2.685479 2.196708 4.969002 6.028048 1.114841 2.774415 4.264036 6.315201 6.725342 3.510420 2.697609 4.715118 4.333138 2.401595 5.273631 4.650362 6.541759 6.454112 0.000000 2.063907 3.844370 4.505123 4.859757 3.336502 2.210373 4.879445 6.332617 1.102988 3.472439 5.082434 6.175490 6.754671 2.753990 2.868238 5.397052 4.337595 3.611818 5.237138 4.185404 6.758414 7.014227 1.806949 0.000000 3.844944 2.064492 4.496082 5.859024 3.337303 2.210306 4.763965 7.028028 3.472331 1.102959 6.223582 6.221695 7.122670 2.752185 2.870136 4.598107 6.100947 3.605393 4.207997 4.789292 7.963597 7.234670 3.814901 4.354494 0.000000 3.281221 2.123083 4.081001 5.142696 2.685195 2.197299 4.900901 6.469528 2.774578 1.114901 5.084674 6.341131 6.946617 3.509974 2.700034 4.179446 5.452172 2.394942 4.692055 4.984529 7.303624 6.596204 2.592754 3.815363 1.806969 0.000000 2.979577 4.195016 2.946645 2.209326 2.791920 4.961229 4.321181 3.508068 3.734367 4.787660 1.104603 5.040498 4.754306 5.924828 5.926420 3.388387 2.468080 2.279922 5.075862 4.462640 3.772269 3.754373 3.341795 4.281481 5.833779 4.528737 0.000000 4.344323 5.467972 3.545981 2.191184 4.078727 6.580487 4.747444 2.699491 5.357396 6.328742 1.106501 4.928357 4.180052 7.365054 7.654429 3.824121 2.567693 3.775459 5.650611 5.043316 2.548204 2.829667 5.090179 5.801183 7.315160 6.141806 1.781513 0.000000 4.064541 4.391773 2.817293 2.203606 3.237658 5.906194 4.286384 2.885029 4.998456 5.274919 1.108086 4.724220 4.217884 6.822255 6.970068 2.657568 3.096468 2.723885 4.919438 4.843953 3.352132 2.588212 4.664101 5.742197 6.159831 4.970192 1.794226 1.786170 0.000000 5.099938 4.981736 3.536475 3.988756 4.765670 6.719711 2.240358 3.521479 6.457287 6.362656 5.496268 1.099380 2.128707 6.273878 8.263840 3.811417 4.075245 5.698306 2.509789 2.683169 4.209144 4.113919 7.161859 6.860490 6.704569 7.072431 6.120027 6.002873 5.807607 0.000000 5.898961 6.169383 3.971633 3.553617 5.473774 8.018371 3.524677 2.246203 7.371549 7.596778 4.775915 2.130598 1.099199 7.939899 9.529395 4.072366 3.822623 6.084621 4.216038 4.114077 2.510824 2.676920 7.807015 7.786879 8.157210 8.027890 5.693181 4.875264 5.052194 2.448250 0.000000 3.454791 4.031524 5.405299 6.269332 4.362009 2.197751 5.144320 7.539378 2.809084 3.514351 6.922110 6.486513 7.476150 1.106237 2.805060 6.197733 5.817372 5.015914 5.053842 4.350889 8.155347 8.240995 3.795254 2.563834 3.791187 4.364895 6.347287 7.774838 7.451216 6.819833 8.454231 0.000000 4.036674 3.459019 5.408737 6.617246 4.367103 2.196841 5.107657 7.795549 3.514675 2.810999 7.299830 6.513059 7.623258 1.106342 2.800070 5.933440 6.440851 5.017367 4.650099 4.607663 8.597654 8.325791 4.363748 3.790563 2.565592 3.796113 6.840412 8.287878 7.591677 6.764657 8.604848 1.789665 0.000000 2.705268 2.696687 3.983242 5.079978 3.205923 2.192203 3.519486 6.193970 2.786930 2.780290 5.961888 4.888473 5.973103 1.102707 3.508520 4.698916 4.805007 4.106944 3.289789 2.868418 6.943211 6.838832 3.831906 3.056059 3.045640 3.826970 5.629974 6.886507 6.390439 5.194036 6.944995 1.791540 1.791141 0.000000 4.115160 4.117985 5.908764 6.687726 4.377904 2.210324 6.583155 8.183417 2.776588 2.779812 6.519818 8.069802 8.709486 3.522398 1.107244 6.316971 6.645016 4.126808 6.507880 6.282560 8.836453 8.505106 2.477443 3.241999 3.246321 2.482149 5.652271 7.426324 6.679486 8.766831 9.807270 3.825960 3.822418 4.372934 0.000000 4.683294 4.198275 6.360079 7.409299 4.924428 2.197032 6.661511 8.809796 3.501721 2.797079 7.568188 8.172889 9.046816 2.801657 1.106181 6.756791 7.341118 5.015478 6.344896 6.301983 9.566302 9.183325 3.727472 3.876538 2.694678 3.045971 6.841718 8.551146 7.727301 8.676822 10.118382 3.160720 2.599595 3.812455 1.789417 0.000000 4.197736 4.683596 6.362797 7.107295 4.924684 2.196981 6.694848 8.591129 2.797008 3.502902 7.211634 8.157598 8.929910 2.800114 1.106179 6.995120 6.808063 5.018728 6.650380 6.122013 9.178607 9.113429 3.046407 2.693915 3.877154 3.730703 6.355612 8.062526 7.595812 8.725297 9.997496 2.603451 3.151672 3.813761 1.789927 1.784529 0.000000 1.2870557 0.3338816 0.3006860 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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 9045 NPrTT= 44932 LenC2= 8454 LenP2D= 27872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.93D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -657.769413952449 -657.872779587609 -0.103365635160 -658.106527417045 -0.233747829437 -658.108668801012 -0.002141383966 -658.112694552730 -0.004025751718 -658.112830632505 -0.000136079775 -658.112845113325 -0.000014480820 -658.112849568302 -0.000004454977 -658.112961855709 -0.000112287407 -658.112962218052 -0.000000362343 -658.112962175494 0.000000042558 -658.112962239488 -0.000000063994 -658.112962240107 -0.000000000618 -658.112962240233 -0.000000000126 -658.112962240223 0.000000000010 -658.112962240243 -0.000000000020 -658.112962240 16 6.553160497459e+02 -3.735035084366e+03 1.320664277811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.77393659e-01 -5.32968680e-01 1.22988587e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 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 -0.018746353 -0.001098821 0.015155565 -0.012967054 0.010375619 -0.016572748 -0.000565465 -0.006781244 -0.000311576 -0.001884001 -0.000337930 0.001742024 -0.005649708 0.011672680 -0.003342703 0.008390407 -0.004943398 -0.000492268 0.013133819 0.003021331 0.000009418 0.000448117 -0.006419659 0.001519236 0.002944708 0.003478163 0.004618856 0.003463165 0.005614978 -0.001179809 0.001587791 -0.003152355 0.004515058 0.012603989 0.012110315 0.000107824 -0.017724262 -0.007544617 0.000199213 -0.009993860 0.003839867 -0.000231335 0.001940999 0.000898960 0.000674239 0.001763539 -0.002151189 0.005778940 -0.001436952 0.000625757 -0.005956290 -0.000428142 -0.004945391 -0.001975501 -0.001699122 -0.000293446 0.000900150 -0.001461819 -0.000692362 -0.003732005 -0.000607752 -0.000681262 0.000101535 0.000120850 -0.002480486 -0.001103202 0.005614797 -0.006450900 -0.002294310 0.007926962 -0.001833785 -0.000853448 0.007648959 -0.002585969 0.001647521 0.005334360 -0.007122656 0.000007130 0.004815082 -0.003871264 0.001310689 -0.005281881 -0.003136055 0.003085642 -0.000967652 0.001159597 -0.007933509 -0.004549041 0.006424251 0.001974496 -0.005586518 0.006731429 0.000802930 0.003452147 -0.000521328 0.007479974 0.005110271 0.003162377 -0.005458302 -0.001061781 0.001126967 0.000148744 -0.000386030 -0.007773843 -0.002302976 0.003013884 0.003893892 -0.004540977 0.001683544 0.000681777 0.006501780 0.018746353 0.005709669 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -658.123217623945 -658.123322131791 -0.000104507846 -658.123321810095 0.000000321696 -658.123199961975 0.000121848120 -658.123200066776 -0.000000104801 -658.123200263583 -0.000000196807 -658.123200353462 -0.000000089880 -658.123200360315 -0.000000006853 -658.123200360718 -0.000000000403 -658.123200360778 -0.000000000060 -658.123200360768 0.000000000010 -658.123200361 11 6.546855794119e+02 -3.711298416809e+03 1.309180084219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 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 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13240 0.85932 0.94492 0.91897 1.02409 1.32075 1.06444 0.26733 0.45353 0.26231 1.13241 0.85930 0.94454 0.92738 0.97359 1.19119 1.24249 0.20173 0.36638 0.41278 1.17431 0.81400 0.72174 0.61687 0.85063 0.87014 0.90715 0.00821 0.03103 0.14053 1.17433 0.81415 0.72213 0.56077 0.85352 0.85218 0.90662 0.02163 -0.00148 0.14637 1.17458 0.81389 0.75749 0.57199 0.88134 0.87998 0.71135 0.03078 0.16687 0.05563 1.17437 0.81407 0.72990 0.44425 0.85495 0.86330 0.85543 -0.01640 -0.01324 0.00869 1.17424 0.81417 0.72267 0.65935 0.88630 0.87029 0.92543 0.09630 0.12263 0.21426 1.17429 0.81417 0.72481 0.65138 0.87789 0.87787 0.91218 0.12666 0.11347 0.19824 1.17444 0.81403 0.74332 0.62799 0.71658 0.90754 0.95234 0.05054 0.14105 0.23458 1.17444 0.81402 0.74261 0.62986 0.71854 0.94430 0.91366 0.06806 0.22772 0.13677 1.17425 0.81430 0.72313 0.72128 0.92050 0.87574 0.90977 0.24648 0.15839 0.23620 1.17446 0.81415 0.75165 0.51457 0.89457 0.92934 0.75462 0.01028 0.11213 0.25405 1.17445 0.81418 0.75097 0.50962 0.93080 0.88805 0.76292 0.10509 0.00938 0.26503 1.17425 0.81427 0.72378 0.70304 0.93722 0.86392 0.90557 0.24113 0.13734 0.19900 1.17425 0.81429 0.72227 0.71643 0.87282 0.91222 0.92151 0.15259 0.21550 0.23355 0.51299 0.25398 0.51464 0.23518 0.51833 0.26422 0.51035 0.25624 0.50726 0.25784 0.51240 0.28070 0.50968 0.28604 0.51343 0.30346 0.51647 0.25469 0.51644 0.25444 0.51330 0.30302 0.51297 0.25842 0.51074 0.27553 0.51055 0.28180 0.51607 0.28521 0.51600 0.28555 0.51070 0.28546 0.51064 0.28541 0.50780 0.23425 0.51024 0.27855 0.50941 0.27077 0.50941 0.27122 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 O O 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 -0.248063 -0.251774 -0.134626 -0.050213 -0.043901 0.284677 -0.485633 -0.470967 -0.362402 -0.369984 -0.780042 -0.209812 -0.210482 -0.699532 -0.735428 0.233028 0.250180 0.217445 0.233409 0.234891 0.206906 0.204280 0.183108 0.228844 0.229123 0.183679 0.228607 0.213736 0.207649 0.198715 0.198449 0.203842 0.203945 0.257945 0.211211 0.219819 0.219371 0.00000 8.74975340e-01 -5.91253989e-01 -5.59333192e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2240 -1.5028 -0.1422 2.6879 -83.4339 -91.4917 -95.4328 -0.0619 0.0992 1.2754 6.6855 -1.3722 -5.3134 -0.0619 0.0992 1.2754 4.2575 11.6525 1.5698 -3.9247 -2.6078 0.7374 5.7528 -2.9199 -1.4230 -1.6639 -3919.7180 -922.8470 -407.8367 13.3153 -41.9702 -35.2573 1.9794 3.2463 5.7525 -812.7749 -729.2496 -226.7761 -10.4374 -16.2948 9.6092 0 -658.1232004 6.983E-9 8.621E-5 4.9705407,-1.0201909,-3.9503498,-0.046041,0.073777,0.9482045 C01 [X(C13H22O2)] 0.8749753 -0.591254 -0.0559333 @ 0.000030245 -0.000113555 0.000196588 -0.000216547 -0.000074693 0.000050980 0.000123726 0.000086006 -0.000124438 -0.000235674 -0.000025932 0.000112712 -0.000055020 0.000041924 -0.000392316 -0.000185325 0.000057819 -0.000016336 -0.000254744 -0.000007197 0.000137721 0.000060855 0.000079451 -0.000095914 0.000207521 -0.000086058 -0.000068570 0.000324457 -0.000133352 0.000053088 0.000065656 -0.000008625 -0.000098833 -0.000008924 -0.000079303 -0.000040595 0.000099427 0.000005579 0.000013512 0.000100168 -0.000041317 -0.000008899 0.000030886 -0.000031248 0.000007975 -0.000042816 0.000011429 0.000037360 0.000038889 0.000007082 0.000030652 0.000060247 0.000103390 0.000135051 0.000037777 0.000019423 -0.000035206 0.000011362 0.000021942 -0.000055416 -0.000002890 -0.000015349 0.000015061 -0.000029635 0.000001748 0.000024268 -0.000014479 0.000057269 0.000051119 -0.000023104 0.000026978 0.000034283 -0.000054182 0.000039591 -0.000020471 -0.000022106 0.000078430 0.000006704 -0.000018840 -0.000040964 0.000014593 0.000032663 0.000005765 -0.000010496 0.000004793 -0.000009765 0.000057151 0.000032826 -0.000003825 -0.000000271 -0.000019417 -0.000035139 -0.000008341 -0.000026201 0.000016142 -0.000031942 -0.000034016 0.000002715 0.000023962 -0.000025830 0.000018652 -0.000004205 0.000016410 0.000026818 0.000012204 -0.000006413 -0.000003083 0.000015530 -0.000001746 0.000001254 -0.000018263 188.13789999999995 AuxInfo=1/0/N:11,14,15,13,12,8,7,9,10,4,3,5,6,1,2/E:(2,3)(8,9)(14,15)/CRV:4.3,5.3/rA:37OOCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;;s3;s4;s1s6;s2s6;s4;s7;s8s12;s6;s6;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000230199 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:11,14,15,13,12,8,7,9,10,4,3,5,6,1,2/E:(2,3)(8,9)(14,15)/CRV:4.3,5.3/rA:37OOCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;;s3;s4;s1s6;s2s6;s4;s7;s8s12;s6;s6;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8718.inp" -scrdir="/scratch/" chk=000230199-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 000230199 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 16 16 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 15.9949146 15.9949146 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 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 (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| 0.000347 0.000089 0.012037 0.003684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.437804e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1089.3096115902 194 448 194 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:11,14,15,13,12,8,7,9,10,4,3,5,6,1,2/E:(2,3)(8,9)(14,15)/CRV:4.3,5.3/rA:37OOCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;;s3;s4;s1s6;s2s6;s4;s7;s8s12;s6;s6;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.416004 0.000000 2.442087 2.432273 0.000000 2.964557 3.838058 1.557709 0.000000 1.465055 1.466139 1.531794 2.570186 0.000000 2.507033 2.506761 4.313316 5.291038 2.909781 0.000000 2.983756 2.876606 1.551673 2.559093 2.539247 4.629033 0.000000 4.415580 4.964796 2.536799 1.551940 3.916286 6.695393 3.015020 0.000000 1.475134 2.862073 3.763534 4.326004 2.414267 1.553715 4.322712 5.829367 0.000000 2.862184 1.475748 3.757086 4.983551 2.414701 1.553834 4.248137 6.268195 2.489590 0.000000 3.468095 4.380941 2.597756 1.545543 3.016691 5.606617 3.955504 2.539207 4.498161 5.254340 0.000000 4.294605 4.329931 2.544961 2.897834 3.887633 6.129883 1.515205 2.526980 5.713087 5.741375 4.397736 0.000000 4.827338 5.111419 2.881351 2.563389 4.375961 6.942322 2.531191 1.517547 6.295785 6.523252 3.903289 1.358964 0.000000 3.043587 3.041283 4.697267 5.757781 3.621651 1.546713 4.486738 7.005004 2.545916 2.544820 6.423249 5.911464 6.933458 0.000000 3.845291 3.846396 5.747581 6.636144 4.264940 1.545943 6.168321 8.097763 2.527858 2.529398 6.720830 7.670010 8.445437 2.546944 0.000000 3.373293 2.635851 1.110714 2.174351 2.124864 4.888240 2.175295 2.722518 4.533140 3.997709 2.876253 2.883864 3.081061 5.367948 6.249296 0.000000 2.672728 4.165707 2.160178 1.108326 2.857089 5.163322 2.721972 2.170978 4.042383 5.182892 2.165882 3.081733 2.891753 5.485697 6.499976 3.068878 0.000000 2.100449 2.095642 2.215174 2.864888 1.117464 3.233458 3.530336 4.249968 2.621123 2.615954 2.701327 4.746867 5.007931 4.304410 4.302298 2.480483 3.300806 0.000000 3.465143 2.569570 2.182610 3.505051 2.826356 4.517404 1.106002 3.927174 4.587209 3.934808 4.766633 2.162057 3.325735 4.251674 6.027732 2.434576 3.774726 3.822986 0.000000 2.554282 3.085359 2.181522 2.929757 2.689749 4.222243 1.109547 3.612289 3.838907 4.222983 4.301751 2.164239 3.172316 3.873189 5.754189 3.078119 2.661840 3.761884 1.768665 0.000000 5.006777 5.908410 3.488038 2.182214 4.735466 7.418694 3.925614 1.109433 6.388799 7.138435 2.831356 3.318761 2.159623 7.734186 8.778320 3.781684 2.433271 4.993521 4.914389 4.329757 0.000000 5.046315 5.216134 2.926786 2.190211 4.271086 7.164021 3.627776 1.112999 6.384621 6.523488 2.678303 3.174288 2.163463 7.605076 8.517729 2.679547 3.082185 4.412579 4.349294 4.414482 1.769240 0.000000 2.122101 3.282162 4.087990 4.481127 2.685479 2.196707 4.969002 6.028047 1.114840 2.774415 4.264036 6.315201 6.725341 3.510419 2.697609 4.715118 4.333137 2.401596 5.273631 4.650362 6.541759 6.454112 0.000000 2.063907 3.844370 4.505124 4.859757 3.336502 2.210373 4.879445 6.332617 1.102988 3.472438 5.082435 6.175489 6.754671 2.753990 2.868238 5.397052 4.337595 3.611818 5.237137 4.185404 6.758414 7.014228 1.806949 0.000000 3.844944 2.064492 4.496082 5.859024 3.337302 2.210307 4.763965 7.028027 3.472331 1.102960 6.223582 6.221695 7.122670 2.752185 2.870136 4.598107 6.100947 3.605393 4.207997 4.789293 7.963597 7.234670 3.814901 4.354494 0.000000 3.281221 2.123083 4.081000 5.142695 2.685194 2.197299 4.900901 6.469527 2.774578 1.114901 5.084673 6.341130 6.946617 3.509974 2.700033 4.179446 5.452172 2.394942 4.692054 4.984529 7.303624 6.596204 2.592754 3.815362 1.806969 0.000000 2.979577 4.195017 2.946645 2.209327 2.791920 4.961228 4.321181 3.508069 3.734366 4.787660 1.104603 5.040498 4.754307 5.924828 5.926420 3.388387 2.468080 2.279922 5.075863 4.462641 3.772270 3.754374 3.341795 4.281481 5.833779 4.528737 0.000000 4.344323 5.467973 3.545981 2.191184 4.078728 6.580487 4.747444 2.699491 5.357396 6.328741 1.106501 4.928357 4.180052 7.365054 7.654429 3.824121 2.567693 3.775459 5.650611 5.043316 2.548203 2.829666 5.090179 5.801184 7.315160 6.141806 1.781514 0.000000 4.064541 4.391774 2.817293 2.203606 3.237658 5.906193 4.286384 2.885029 4.998456 5.274919 1.108085 4.724219 4.217884 6.822254 6.970068 2.657567 3.096468 2.723884 4.919438 4.843953 3.352132 2.588213 4.664101 5.742197 6.159831 4.970192 1.794226 1.786170 0.000000 5.099938 4.981736 3.536475 3.988756 4.765670 6.719711 2.240358 3.521479 6.457287 6.362656 5.496269 1.099381 2.128707 6.273877 8.263839 3.811417 4.075245 5.698306 2.509790 2.683169 4.209145 4.113920 7.161858 6.860490 6.704569 7.072431 6.120028 6.002873 5.807607 0.000000 5.898961 6.169384 3.971634 3.553617 5.473775 8.018371 3.524677 2.246203 7.371550 7.596777 4.775915 2.130599 1.099199 7.939899 9.529395 4.072366 3.822623 6.084621 4.216039 4.114077 2.510824 2.676919 7.807015 7.786879 8.157211 8.027889 5.693181 4.875264 5.052194 2.448251 0.000000 3.454791 4.031524 5.405298 6.269332 4.362009 2.197751 5.144320 7.539377 2.809084 3.514351 6.922110 6.486513 7.476150 1.106237 2.805059 6.197734 5.817372 5.015914 5.053842 4.350890 8.155347 8.240995 3.795254 2.563834 3.791187 4.364895 6.347287 7.774838 7.451216 6.819833 8.454232 0.000000 4.036674 3.459018 5.408736 6.617246 4.367102 2.196841 5.107657 7.795548 3.514675 2.810999 7.299829 6.513058 7.623258 1.106342 2.800070 5.933440 6.440851 5.017367 4.650099 4.607663 8.597654 8.325791 4.363748 3.790563 2.565592 3.796113 6.840412 8.287878 7.591676 6.764656 8.604848 1.789665 0.000000 2.705268 2.696686 3.983242 5.079978 3.205923 2.192203 3.519486 6.193970 2.786930 2.780290 5.961889 4.888473 5.973103 1.102707 3.508519 4.698917 4.805007 4.106945 3.289789 2.868419 6.943212 6.838832 3.831906 3.056059 3.045640 3.826970 5.629974 6.886507 6.390439 5.194036 6.944995 1.791539 1.791141 0.000000 4.115160 4.117985 5.908765 6.687726 4.377903 2.210325 6.583156 8.183417 2.776589 2.779812 6.519818 8.069802 8.709487 3.522398 1.107244 6.316972 6.645016 4.126809 6.507880 6.282560 8.836454 8.505107 2.477444 3.241999 3.246322 2.482149 5.652271 7.426324 6.679486 8.766831 9.807271 3.825960 3.822418 4.372934 0.000000 4.683294 4.198275 6.360079 7.409299 4.924427 2.197032 6.661511 8.809795 3.501720 2.797079 7.568187 8.172888 9.046816 2.801657 1.106180 6.756791 7.341118 5.015478 6.344896 6.301983 9.566302 9.183325 3.727472 3.876537 2.694679 3.045972 6.841717 8.551145 7.727301 8.676821 10.118382 3.160719 2.599595 3.812455 1.789418 0.000000 4.197736 4.683596 6.362798 7.107296 4.924684 2.196982 6.694848 8.591129 2.797008 3.502903 7.211634 8.157598 8.929910 2.800115 1.106180 6.995121 6.808063 5.018729 6.650380 6.122013 9.178607 9.113430 3.046407 2.693915 3.877155 3.730704 6.355612 8.062527 7.595812 8.725298 9.997497 2.603451 3.151673 3.813761 1.789928 1.784529 0.000000 C13H22O2 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 0 188.13789999999995 AuxInfo=1/0/N:11,14,15,13,12,8,7,9,10,4,3,5,6,1,2/E:(2,3)(8,9)(14,15)/CRV:4.3,5.3/rA:37OOCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;;s3;s4;s1s6;s2s6;s4;s7;s8s12;s6;s6;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2870559 0.3338817 0.3006861 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= 9045 NPrTT= 44932 LenC2= 8454 LenP2D= 27872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.93D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -657.800163753049 -657.896710159475 -0.096546406426 -658.116272378152 -0.219562218676 -658.118197187342 -0.001924809191 -658.123224264559 -0.005027077217 -658.123378804108 -0.000154539550 -658.123396494576 -0.000017690467 -658.123401856550 -0.000005361975 -658.123178242152 0.000223614398 -658.123178570977 -0.000000328825 -658.123178554735 0.000000016242 -658.123178692947 -0.000000138212 -658.123178694957 -0.000000002010 -658.123178695324 -0.000000000367 -658.123178695427 -0.000000000103 -658.123178695398 0.000000000029 -658.123178695 16 6.546857863671e+02 -3.711298828089e+03 1.309180251437e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 939524096 MDV= 760491839 LenX= 760491839 LenY= 760453762 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616147. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.89D-15 1.00D-09 XBig12= 1.60D+02 6.24D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.89D-15 1.00D-09 XBig12= 3.43D+01 2.67D+00. 111 vectors produced by pass 2 Test12= 7.89D-15 1.00D-09 XBig12= 7.12D-02 3.70D-02. 111 vectors produced by pass 3 Test12= 7.89D-15 1.00D-09 XBig12= 1.35D-05 3.40D-04. 52 vectors produced by pass 4 Test12= 7.89D-15 1.00D-09 XBig12= 1.59D-09 3.53D-06. 3 vectors produced by pass 5 Test12= 7.89D-15 1.00D-09 XBig12= 1.16D-13 3.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 499 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.692 -4.204 137.426 0.751 1.108 111.127 250.363 -19.132 227.307 0.882 -0.927 197.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2415.600S Thu Jan 4 17:09:05 2018 -18.76375 -18.76288 -9.98517 -9.94372 -9.94293 -9.91967 -9.89494 -9.89456 -9.89199 -9.88545 -9.88342 -9.88287 -9.87942 -9.87813 -9.87606 -0.96707 -0.90364 -0.75950 -0.74259 -0.68203 -0.67508 -0.62743 -0.62006 -0.61247 -0.59877 -0.57391 -0.53289 -0.50631 -0.48920 -0.45828 -0.43927 -0.43876 -0.42035 -0.41069 -0.40994 -0.39110 -0.37935 -0.37491 -0.36360 -0.35446 -0.35039 -0.34086 -0.33995 -0.33178 -0.32225 -0.31814 -0.31578 -0.31406 -0.30727 -0.29527 -0.27866 -0.27253 -0.26263 -0.25639 -0.25048 -0.21701 -0.20701 -0.19444 0.00046 0.05252 0.06149 0.07212 0.08994 0.10499 0.10919 0.11154 0.11634 0.12855 0.13115 0.13585 0.13754 0.14370 0.14632 0.15239 0.15460 0.15830 0.15995 0.16303 0.16804 0.17478 0.17813 0.18188 0.18919 0.19848 0.19954 0.20095 0.20271 0.20967 0.21420 0.22586 0.23204 0.24063 0.25139 0.25785 0.26663 0.27065 0.28237 0.28973 0.29784 0.30997 0.31208 0.31834 0.32447 0.32732 0.34149 0.34562 0.35517 0.36466 0.36631 0.37089 0.38569 0.38785 0.39353 0.40591 0.40856 0.41663 0.42344 0.42682 0.43392 0.45900 0.46811 0.47827 0.49069 0.49537 0.50010 0.50564 0.52368 0.54446 0.56196 0.58333 0.59024 0.60214 0.65540 0.67987 0.68743 0.75101 0.79245 0.79623 0.84486 0.86027 0.87712 0.89572 0.92212 0.93284 0.93492 0.95503 0.96445 0.97705 0.98770 0.99838 1.02369 1.04703 1.05978 1.06046 1.06890 1.09726 1.10377 1.11073 1.12149 1.13705 1.14656 1.15276 1.15851 1.16380 1.18268 1.21996 1.22539 1.22925 1.26102 1.27057 1.29567 1.31855 1.36561 1.38313 1.42369 1.48344 1.55866 1.76799 1.85434 22.41487 22.46673 22.53432 22.58592 22.58956 22.63067 22.63745 22.65000 22.66221 22.67507 22.69328 22.69606 22.74551 41.55259 41.58490 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 O O 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 -0.248055 -0.251832 -0.134745 -0.050110 -0.043830 0.284951 -0.485600 -0.471010 -0.362601 -0.370004 -0.780037 -0.209766 -0.210510 -0.699606 -0.735425 0.233027 0.250165 0.217484 0.233396 0.234876 0.206904 0.204279 0.183164 0.228872 0.229097 0.183684 0.228600 0.213731 0.207648 0.198706 0.198460 0.203843 0.203940 0.257928 0.211210 0.219809 0.219359 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 O O C C C C C C C C C C C C C -0.248055 -0.251832 0.098282 0.200055 0.173654 0.284951 -0.017328 -0.059827 0.049435 0.042777 -0.130057 -0.011061 -0.012050 -0.033896 -0.085047 0.00000 8.69006534e-01 5.96620460e-01 8.29928348e-02 1.74691732e+02 -4.20374089e+00 1.37426448e+02 7.51099481e-01 1.10789166e+00 1.11126966e+02 -8.7568 -0.0008 -0.0008 -0.0006 9.3939 10.1121 48.6004 54.2498 81.7046 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.5372 54.2420 81.6921 125.5839 147.1679 169.5164 185.3035 208.6890 214.8145 218.2726 242.3034 273.4865 300.0677 335.6359 357.8473 381.4017 385.8684 406.6570 413.5125 446.8165 482.8561 494.7821 503.7046 605.4504 656.5306 680.2262 760.9498 765.2590 788.2950 844.5513 879.2060 892.2395 900.7413 916.0198 919.3597 937.9953 940.9186 945.2943 954.4578 960.6508 973.6004 998.9488 1013.3055 1019.8491 1045.8639 1058.6491 1086.7415 1093.7882 1122.0732 1130.9138 1167.9078 1180.4751 1196.8843 1203.0178 1208.2271 1228.1118 1270.1852 1281.3757 1290.5303 1298.4628 1306.2717 1322.7759 1325.9808 1343.3236 1346.9300 1355.7354 1361.0236 1366.0555 1378.0972 1379.1303 1387.1604 1398.9084 1450.1301 1453.6555 1454.8724 1461.8467 1465.9348 1471.3978 1473.7941 1479.0226 1487.4195 1488.3001 1677.6785 2890.6570 2916.8136 2926.9704 2935.7438 2964.9070 2967.0929 2969.9801 2976.5020 2978.0312 2986.6794 3006.3438 3035.8562 3056.1359 3060.0480 3062.8986 3065.6100 3071.3913 3072.1061 3072.4890 3088.1237 3098.9567 3121.1746 3.3180 3.4942 3.2956 2.6823 2.4699 1.0561 2.3296 2.2864 3.0887 1.3689 1.4432 2.5080 2.2923 2.4787 2.4742 2.2014 2.2438 1.9014 2.3732 3.3876 5.1772 4.2337 4.2977 6.6269 1.5946 1.9939 3.0313 3.6488 2.9731 2.8052 2.6855 2.1094 2.1564 2.1220 1.9147 1.6151 1.3911 1.7054 2.3103 3.1650 1.2565 2.9253 1.8083 1.4568 2.3372 2.8141 2.5596 2.0334 1.7391 1.3385 1.5323 1.8348 1.6157 1.4079 1.3651 1.4906 2.0475 1.3020 1.4895 1.4120 1.4980 1.1615 1.4894 1.3433 1.5851 1.3719 1.3542 1.5291 1.2255 1.6265 1.2134 1.2112 1.0807 1.0729 1.0901 1.0844 1.0493 1.0749 1.0573 1.0576 1.0475 1.0583 6.4414 1.0820 1.0678 1.0681 1.0647 1.0376 1.0357 1.0756 1.0670 1.0393 1.0878 1.0903 1.0959 1.0982 1.0988 1.0988 1.0977 1.0985 1.0968 1.0966 1.0836 1.0981 1.0994 0.0046 0.0061 0.0130 0.0249 0.0315 0.0179 0.0471 0.0587 0.0840 0.0384 0.0499 0.1105 0.1216 0.1645 0.1867 0.1887 0.1968 0.1853 0.2391 0.3985 0.7112 0.6107 0.6424 1.4313 0.4049 0.5436 1.0342 1.2590 1.0885 1.1789 1.2231 0.9894 1.0308 1.0490 0.9535 0.8372 0.7256 0.8978 1.2401 1.7209 0.7017 1.7199 1.0939 0.8927 1.5063 1.8582 1.7810 1.4333 1.2901 1.0086 1.2314 1.5064 1.3637 1.2005 1.1741 1.3246 1.9463 1.2596 1.4616 1.4026 1.5060 1.1975 1.5428 1.4282 1.6943 1.4857 1.4780 1.6812 1.3713 1.8227 1.3757 1.3965 1.3389 1.3357 1.3594 1.3653 1.3286 1.3712 1.3531 1.3630 1.3655 1.3812 10.6819 5.3271 5.3524 5.3911 5.4065 5.3743 5.3723 5.5901 5.5694 5.4307 5.7170 5.8058 5.9509 6.0434 6.0619 6.0732 6.0780 6.1058 6.0988 6.0990 6.0885 6.2131 6.3101 0.1872 0.4742 0.4050 0.1515 1.5854 0.0709 2.0410 0.5456 4.2092 0.1450 1.3480 2.9761 1.8294 1.3362 0.2904 0.4228 0.4108 2.0596 2.2580 0.4755 4.7463 1.3151 1.0339 6.3731 24.2759 38.3347 4.0016 4.7043 0.3223 19.3387 18.8760 7.6169 37.0474 8.7040 3.1853 6.7115 5.4422 24.9684 1.2126 5.8635 1.2062 81.2598 13.0114 0.8571 66.9872 63.0301 14.7997 23.9392 6.5088 16.4188 15.8744 4.2870 4.3010 2.5172 0.1402 3.2298 0.5683 3.0189 5.4987 8.3381 3.3766 1.6876 0.1575 5.1045 5.7559 10.9265 2.7300 6.2371 25.9574 1.4058 15.0441 24.2085 5.3505 0.4837 5.9991 14.4960 1.1044 17.0020 5.1287 11.1806 3.2895 32.8033 5.3811 49.4804 26.0369 122.3951 42.8774 36.7984 43.9569 5.7851 30.2992 20.2189 25.5068 33.6592 17.5992 54.2408 23.3203 0.1188 0.1348 60.2098 90.7406 30.5007 9.2311 20.1858 79.8328 8 8 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 0.01 -0.01 -0.02 0.00 0.13 0.05 0.01 0.03 -0.01 -0.04 0.04 0.06 0.00 0.07 -0.02 -0.01 -0.04 0.00 0.07 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