Gaussian 09 GINC-KIMIK2124 CBGUSER 000051946 EM64L-G09RevD.01 18-May-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 170.14579999999995 1 1 AuxInfo=1/0/N:6,7,8,14,2,3,4,11,12,9,10,13,5,1/E:(1,2,3)(5,6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.4/rA:36N4CCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s5;s9;s10;s11s12;s13;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24003.inp" -scrdir="/scratch/" chk=000051946.chk nprocshared=8 mem=31GB #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 000051946 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 2 3 4 5 6 15 16 7 17 18 8 19 20 9 10 21 22 23 24 25 26 27 28 29 11 30 12 31 13 32 13 33 14 34 35 36 1.5259 1.5261 1.5273 1.5306 1.4906 1.0943 1.0966 1.4905 1.0963 1.0952 1.4905 1.0954 1.0958 1.3547 1.3546 1.0964 1.0933 1.0934 1.0964 1.0935 1.0935 1.0972 1.0927 1.0924 1.3948 1.0829 1.3949 1.0801 1.3948 1.0868 1.3949 1.0871 1.4912 1.0954 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 15 1 1 1 7 7 17 1 1 1 8 8 19 1 1 9 2 2 2 21 21 22 3 3 3 24 24 25 4 4 4 27 27 28 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 13 13 13 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 10 10 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 30 30 12 31 31 13 32 32 13 33 33 12 14 14 34 35 36 35 36 36 110.851 108.1565 108.7537 108.1207 108.7659 112.2072 114.3401 108.6504 107.8359 111.1609 109.7152 104.6399 114.3359 108.0622 108.3939 109.8106 111.163 104.5767 114.3275 109.0943 109.0007 108.7176 107.7466 107.7571 116.9022 116.9097 126.1881 109.2117 113.6928 112.8266 106.304 105.9372 108.3862 109.2775 112.9175 113.3938 105.9129 106.4757 108.4048 108.7708 113.8489 113.7451 105.4876 105.5277 108.8073 116.9084 124.7709 118.3207 116.8991 127.454 115.646 119.9988 119.3274 120.6737 120.004 119.3858 120.6102 120.0016 119.996 120.0024 111.1386 111.1586 110.0757 106.9812 108.6955 108.6896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 3 3 4 4 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 1 1 10 10 1 1 9 9 5 5 30 30 5 5 31 31 9 9 32 32 10 10 33 33 11 11 11 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 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 10 9 10 9 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 30 11 30 12 31 12 31 13 32 13 32 13 33 13 33 12 14 12 14 11 14 11 14 34 35 36 34 35 36 177.3673 -57.8237 55.0573 -64.2627 60.5464 173.4274 57.838 -177.3529 -64.4719 178.3171 -59.0851 53.7091 59.9254 -177.4769 -64.6827 -62.1609 60.4368 173.231 -62.2045 59.7456 177.1674 57.8919 179.8421 -62.7361 177.8395 -60.2104 57.2114 59.9997 -120.0132 -60.8213 119.1658 179.6075 -0.4054 -175.1663 -56.6396 67.3073 61.3655 179.8922 -56.1609 -53.887 64.6396 -171.4134 173.6152 -68.7896 55.0164 51.973 169.5682 -66.6257 -63.2607 54.3345 178.1406 179.7651 -62.9379 62.4812 57.6089 174.9059 -59.6749 -58.9129 58.384 -176.1968 -179.9952 -0.0519 0.0191 179.9624 179.9954 0.3622 -0.0189 -179.652 -0.0136 -179.9032 -179.9607 0.1497 0.0132 179.9542 179.6902 -0.3688 0.0097 -179.9741 179.8978 -0.0859 -0.0095 179.9742 -179.9498 0.034 -149.3339 -30.2945 90.1886 30.6824 149.7218 -89.7952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7844 LenP2D= 26421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.09D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00233 0.00277 0.00436 0.00865 0.00884 0.00894 0.01069 0.01635 0.01932 0.02155 0.02158 0.02159 0.02261 0.02430 0.02531 0.02641 0.03550 0.03646 0.03767 0.04493 0.04880 0.04974 0.05009 0.05423 0.05557 0.05571 0.06110 0.06156 0.06171 0.06193 0.07096 0.07323 0.07648 0.08684 0.08872 0.09081 0.12413 0.12423 0.12582 0.14362 0.15628 0.15851 0.15928 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16024 0.16045 0.16071 0.16343 0.16718 0.16897 0.19532 0.22001 0.22436 0.22743 0.23195 0.24903 0.24994 0.27820 0.29847 0.31389 0.32451 0.33269 0.33403 0.33594 0.33802 0.34015 0.34081 0.34110 0.34145 0.34167 0.34191 0.34199 0.34271 0.34297 0.34314 0.34408 0.34414 0.34426 0.34460 0.34521 0.34572 0.35134 0.35163 0.35259 0.35451 0.35613 0.38676 0.40822 0.42669 0.45543 0.46510 0.50202 0.52979 0.54957 RFO step: Lambda=-5.18871736D-07. 1 2 3 0.00166027 0.00000272 0.00000000 0.00000258 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.95207 2.95062 2.93015 2.89317 2.89155 2.08308 2.08169 2.89112 2.08165 2.08293 2.89614 2.08011 2.08020 2.67295 2.66602 2.08661 2.08395 2.08399 2.08663 2.08438 2.08410 2.08723 2.08371 2.08377 2.66229 2.06950 2.67003 2.06238 2.68394 2.06984 2.67756 2.07001 2.86172 2.08425 2.08443 2.09171 1.87023 1.91769 1.90649 1.91627 1.90833 1.94335 1.99637 1.85440 1.84435 1.94897 1.93105 1.88181 1.99621 1.84574 1.85362 1.93125 1.95016 1.87982 2.01312 1.85252 1.85351 1.92519 1.92624 1.88758 2.06337 2.12979 2.09001 1.88477 1.95545 1.97220 1.87472 1.86683 1.90510 1.88511 1.97393 1.95564 1.86639 1.87458 1.90335 1.87228 1.97832 1.97865 1.86263 1.86277 1.90173 2.09306 2.12805 2.06207 2.08707 2.13849 2.05762 2.12011 2.07614 2.08694 2.12573 2.07242 2.08503 2.05036 2.11519 2.11752 1.94959 1.94994 1.93119 1.88797 1.87096 1.87053 -3.11163 -0.95323 1.04315 -1.03051 1.12789 3.12427 1.10605 -3.01874 -1.02236 3.12771 -1.02593 0.96847 1.04567 -3.10796 -1.11356 -1.09117 1.03838 3.03278 -1.03954 1.09791 3.10412 1.01316 -3.13257 -1.12637 3.12908 -1.01665 0.98955 1.03554 -2.10219 -1.00599 2.13946 -3.12654 0.01890 -3.02440 -0.96329 1.19752 1.15203 -3.07004 -0.90923 -0.94415 1.11697 -3.00541 3.02438 -1.19684 0.96312 0.94230 3.00426 -1.11897 -1.15229 0.90967 3.06963 3.13147 -1.10021 1.07960 1.03332 3.08482 -1.01855 -1.05146 1.00004 -3.10333 -3.13957 -0.00073 -0.00174 3.13710 3.13911 0.00117 0.00143 -3.13651 -0.00210 3.13902 -3.14104 0.00007 0.00274 -3.13851 3.14085 -0.00040 0.00603 -3.11946 -3.13508 0.02262 -0.00636 3.11910 3.13489 -0.02284 -2.64695 -0.52940 1.55326 0.51137 2.62892 -1.57160 0.00009 0.00001 -0.00005 0.00029 0.00005 0.00003 -0.00007 0.00004 -0.00007 0.00000 0.00000 -0.00004 -0.00001 0.00014 0.00009 -0.00002 0.00002 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00008 -0.00003 -0.00006 -0.00003 -0.00003 0.00000 -0.00007 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00010 0.00006 0.00003 0.00009 0.00000 -0.00003 -0.00004 -0.00004 0.00002 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00011 0.00003 0.00004 0.00003 0.00002 -0.00001 0.00008 0.00006 -0.00014 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00006 -0.00003 0.00003 0.00002 0.00003 0.00005 -0.00001 -0.00004 0.00004 -0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00004 0.00005 0.00006 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00004 0.00000 0.00002 -0.00005 -0.00004 0.00001 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00004 -0.00010 -0.00013 -0.00019 -0.00002 -0.00003 0.00005 -0.00007 0.00002 -0.00002 -0.00006 -0.00001 0.00001 -0.00013 -0.00010 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00008 -0.00003 0.00006 -0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00015 0.00009 -0.00029 0.00013 0.00025 -0.00009 -0.00003 -0.00001 0.00006 0.00011 -0.00004 -0.00025 0.00006 -0.00004 0.00018 0.00011 -0.00006 -0.00021 0.00005 0.00007 -0.00003 0.00010 0.00003 0.00000 -0.00009 0.00009 -0.00002 0.00007 0.00011 -0.00008 -0.00008 -0.00001 -0.00003 0.00002 0.00011 -0.00002 -0.00004 -0.00004 0.00001 0.00013 0.00006 -0.00010 -0.00006 -0.00005 -0.00004 0.00005 -0.00001 -0.00002 0.00013 -0.00012 -0.00002 0.00003 -0.00002 -0.00004 0.00005 -0.00001 0.00002 -0.00002 0.00000 0.00004 0.00005 0.00003 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-0.00314 -0.00308 -0.00317 -0.00321 2.95248 2.95080 2.92992 2.89333 2.89144 2.08317 2.08166 2.89094 2.08165 2.08299 2.89600 2.08015 2.08025 2.67306 2.66609 2.08666 2.08406 2.08402 2.08669 2.08444 2.08415 2.08733 2.08377 2.08384 2.66230 2.06951 2.67012 2.06239 2.68395 2.06987 2.67756 2.07002 2.86178 2.08428 2.08450 2.09172 1.87021 1.91753 1.90651 1.91580 1.90874 1.94355 1.99636 1.85430 1.84418 1.94902 1.93119 1.88189 1.99611 1.84587 1.85344 1.93147 1.95015 1.87974 2.01291 1.85254 1.85356 1.92531 1.92628 1.88757 2.06352 2.12983 2.08983 1.88503 1.95547 1.97200 1.87445 1.86693 1.90519 1.88531 1.97390 1.95567 1.86635 1.87452 1.90325 1.87228 1.97825 1.97872 1.86272 1.86278 1.90163 2.09318 2.12808 2.06192 2.08718 2.13851 2.05749 2.12010 2.07614 2.08694 2.12571 2.07246 2.08501 2.05035 2.11513 2.11758 1.94957 1.94985 1.93124 1.88796 1.87105 1.87052 -3.11132 -0.95294 1.04341 -1.03086 1.12752 3.12387 1.10587 -3.01894 -1.02259 3.12862 -1.02470 0.96959 1.04704 -3.10628 -1.11199 -1.09002 1.03985 3.03414 -1.03819 1.09929 3.10551 1.01411 -3.13159 -1.12537 3.13037 -1.01533 0.99089 1.03504 -2.10219 -1.00672 2.13924 -3.12710 0.01886 -3.01988 -0.95892 1.20186 1.15665 -3.06558 -0.90479 -0.93976 1.12120 -3.00120 3.02458 -1.19658 0.96325 0.94222 3.00426 -1.11910 -1.15241 0.90963 3.06945 3.13005 -1.10155 1.07813 1.03193 3.08352 -1.01999 -1.05294 0.99865 -3.10486 -3.13927 -0.00034 -0.00194 3.13699 3.13880 0.00085 0.00163 -3.13631 -0.00200 3.13910 -3.14104 0.00006 0.00264 -3.13859 3.14076 -0.00048 0.00604 -3.11951 -3.13506 0.02257 -0.00638 3.11916 3.13486 -0.02279 -2.64995 -0.53250 1.55012 0.50829 2.62575 -1.57481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000039 0.008511 0.001660 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.752551e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 2 3 4 5 6 15 16 7 17 18 8 19 20 9 10 21 22 23 24 25 26 27 28 29 11 30 12 31 13 32 13 33 14 34 35 36 1.5622 1.5614 1.5506 1.531 1.5301 1.1023 1.1016 1.5299 1.1016 1.1022 1.5326 1.1007 1.1008 1.4145 1.4108 1.1042 1.1028 1.1028 1.1042 1.103 1.1029 1.1045 1.1027 1.1027 1.4088 1.0951 1.4129 1.0914 1.4203 1.0953 1.4169 1.0954 1.5144 1.1029 1.103 1.1069 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 2 2 2 3 3 4 1 1 1 6 6 15 1 1 1 7 7 17 1 1 1 8 8 19 1 1 9 2 2 2 21 21 22 3 3 3 24 24 25 4 4 4 27 27 28 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 13 13 13 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 10 10 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 30 30 12 31 31 13 32 32 13 33 33 12 14 14 34 35 36 35 36 36 107.1561 109.8755 109.2336 109.7941 109.3392 111.3457 114.3834 106.2493 105.6737 111.6679 110.6409 107.82 114.3745 105.753 106.2046 110.6524 111.7361 107.7058 115.3435 106.1416 106.1983 110.3052 110.3652 108.1504 118.2224 122.0282 119.749 107.9895 112.0392 112.9989 107.4134 106.9617 109.1543 108.0087 113.0981 112.05 106.9361 107.4056 109.0538 107.2736 113.3493 113.3684 106.7206 106.7286 108.9611 119.9236 121.9284 118.1478 119.5805 122.5263 117.8928 121.4734 118.9539 119.5726 121.7954 118.741 119.4635 117.477 121.1912 121.3252 111.7032 111.7235 110.6491 108.1727 107.198 107.1735 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-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 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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 3 3 4 4 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 1 1 10 10 1 1 9 9 5 5 30 30 5 5 31 31 9 9 32 32 10 10 33 33 11 11 11 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 10 9 10 9 10 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 30 11 30 12 31 12 31 13 32 13 32 13 33 13 33 12 14 12 14 11 14 11 14 34 35 36 34 35 -178.2831 -54.6162 59.7681 -59.0436 64.6233 179.0075 63.3721 -172.961 -58.5768 179.2045 -58.7814 55.4893 59.9126 -178.0732 -63.8025 -62.5193 59.4949 173.7656 -59.5611 62.9058 177.8527 58.0498 -179.4833 -64.5364 179.2834 -58.2498 56.6972 59.3323 -120.4468 -57.639 122.5818 -179.1378 1.0831 -173.2853 -55.1924 68.6129 66.0067 -175.9004 -52.0952 -54.0955 63.9974 -172.1973 173.2842 -68.574 55.1825 53.9895 172.1313 -64.1122 -66.0212 52.1205 175.877 179.4199 -63.0375 61.8565 59.2046 176.7472 -58.3588 -60.2445 57.2981 -177.8079 -179.8842 -0.0416 -0.0998 179.7428 179.8578 0.0671 0.082 -179.7087 -0.1201 179.8525 -179.9686 0.004 0.1571 -179.8234 179.9574 -0.0231 0.3453 -178.7317 -179.627 1.296 -0.3646 178.7111 179.6158 -1.3085 -151.6593 -30.3326 88.9953 29.2993 150.626 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999995 AuxInfo=1/0/N:6,7,8,14,2,3,4,11,12,9,10,13,5,1/E:(1,2,3)(5,6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.4/rA:36N4CCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s5;s9;s10;s11s12;s13;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.525903 0.000000 1.526136 2.513014 0.000000 1.527289 2.472532 2.472162 0.000000 1.530647 2.484565 2.484944 2.538231 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184 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.15946 0.83069 0.82213 0.86395 0.99715 0.99640 1.00307 0.20329 0.16656 0.15975 1.17430 0.81407 0.73723 0.62066 0.96038 0.77948 0.90632 0.18454 0.01671 0.13770 1.17430 0.81407 0.73708 0.62320 0.95984 0.79753 0.88842 0.18979 0.01897 0.13573 1.17427 0.81407 0.73411 0.62928 0.89795 0.98619 0.76994 0.06178 0.21164 0.07985 1.17433 0.81379 0.76298 0.27584 0.74502 0.88299 0.98286 -0.19287 0.23090 -0.27553 1.17412 0.81434 0.72213 0.69966 0.94872 0.88350 0.92998 0.20531 0.13690 0.19276 1.17412 0.81434 0.72199 0.70109 0.95038 0.87770 0.93431 0.20772 0.12644 0.20058 1.17411 0.81430 0.71913 0.71720 0.86485 0.94791 0.95207 0.09947 0.21579 0.24874 1.17424 0.81399 0.74950 0.50275 0.94635 0.78905 0.94498 0.08898 0.22318 0.12203 1.17424 0.81396 0.74960 0.53386 0.95461 0.78027 0.94578 0.02101 0.23382 0.14549 1.17436 0.81395 0.75248 0.58067 0.92666 0.75384 0.95046 0.13021 0.21771 0.13611 1.17435 0.81393 0.75142 0.58187 0.92442 0.75345 0.95429 0.12311 0.21956 0.14331 1.17440 0.81394 0.76476 0.36574 0.93577 0.73299 0.92531 -0.11470 0.19899 -0.25195 1.17413 0.81430 0.72472 0.72532 0.86984 0.94229 0.95242 0.12227 0.22746 0.23644 0.51611 0.22099 0.51625 0.22253 0.51624 0.21880 0.51596 0.21781 0.51537 0.20799 0.51553 0.20779 0.50635 0.22445 0.50954 0.22913 0.51425 0.24972 0.50633 0.22448 0.51440 0.24737 0.50956 0.22980 0.50593 0.22326 0.51423 0.23766 0.51434 0.24030 0.51747 0.22339 0.51988 0.20045 0.51617 0.21511 0.51654 0.21540 0.51131 0.24859 0.51138 0.24926 0.50840 0.23416 3.8417 0.0088 0.4033 3.8628 -52.1474 -76.5725 -71.1745 -0.2491 -0.0829 -0.3822 14.4841 -9.9410 -4.5430 -0.2491 -0.0829 -0.3822 -32.8044 -0.6017 0.1009 15.1402 1.8511 -6.8224 -4.3376 -0.0683 8.5973 0.9924 -2368.3213 -733.5282 -503.8627 -4.0076 -14.9629 -6.7001 1.4706 -2.1584 -1.4560 -564.6456 -484.0894 -224.3353 -3.2901 16.5703 4.1635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:6,7,8,14,2,3,4,11,12,9,10,13,5,1/E:(1,2,3)(5,6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.4/rA:36N4CCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s5;s9;s10;s11s12;s13;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.562167 0.000000 1.561400 2.513429 0.000000 1.550567 2.547869 2.545969 0.000000 1.530999 2.521916 2.522935 2.544876 0.000000 2.599107 1.530142 3.920563 3.062994 3.083241 0.000000 2.598138 3.920632 1.529914 3.069022 3.075690 5.184240 0.000000 2.605266 3.083802 3.066792 1.532573 3.942151 3.670968 3.657423 0.000000 2.528403 3.036792 3.023268 3.857427 1.414466 3.675460 3.636878 5.123943 0.000000 2.573963 3.633094 3.649400 2.854508 1.410797 3.765336 3.790449 4.386926 2.443650 0.000000 3.831142 4.345927 4.338368 4.987488 2.444101 4.706158 4.673964 6.369039 1.408824 2.817294 0.000000 3.861608 4.779228 4.793381 4.266474 2.440223 4.776437 4.794217 5.799026 2.810139 1.412917 2.425249 0.000000 4.386389 5.102790 5.105171 5.184763 2.855994 5.208757 5.197632 6.685363 2.468068 2.472567 1.420280 1.416906 0.000000 5.900487 6.569520 6.561693 6.656956 4.370187 6.575286 6.542081 8.170937 3.857269 3.862165 2.557001 2.555772 1.514354 0.000000 2.149224 1.102317 2.636616 2.770001 3.447682 2.191344 4.083255 2.713287 4.000340 4.534632 5.361008 5.769030 6.147352 7.629170 0.000000 2.140946 1.101580 2.672321 3.470076 2.684189 2.177883 4.114456 4.070646 2.640134 3.979636 3.918723 4.915262 4.925565 6.323650 1.780954 0.000000 2.141337 2.664557 1.101562 3.469173 2.694609 4.113987 2.177814 4.053279 2.636571 4.004550 3.923761 4.941388 4.941889 6.330638 2.912127 2.350282 0.000000 2.147897 2.643121 1.102237 2.759898 3.448566 4.082785 2.191933 2.685436 3.995953 4.543161 5.359657 5.777600 6.150248 7.624334 2.289310 2.935757 1.779579 0.000000 2.136565 2.749975 3.474609 1.100746 2.718696 2.667308 4.058564 2.175143 4.061929 2.692138 5.038476 4.026045 5.056621 6.470719 3.149441 3.727832 4.258550 3.737298 0.000000 2.137359 3.476445 2.763211 1.100794 2.706915 4.045881 2.691321 2.175942 4.045161 2.684796 5.019538 4.014409 5.038388 6.443996 3.752831 4.259242 3.741854 3.157577 1.782779 0.000000 3.525067 2.145736 4.658262 4.085314 4.014408 1.104188 6.039530 4.474560 4.341345 4.780259 5.318724 5.680374 5.945723 7.235636 2.543123 2.449712 4.686929 4.696443 3.726528 5.104077 0.000000 2.848012 2.196320 4.279257 3.395564 2.743870 1.102779 5.385340 4.350080 3.233471 3.194602 4.005067 3.973226 4.355343 5.638981 3.116134 2.573536 4.389660 4.689818 2.840224 4.194351 1.778810 0.000000 2.965212 2.208194 4.336242 2.840613 3.622044 1.102802 5.475998 3.223516 4.495152 4.032320 5.511281 5.144331 5.819947 7.186204 2.531746 3.112262 4.764655 4.366335 2.227684 3.855068 1.773665 1.797320 0.000000 3.524279 4.657832 2.145794 4.088943 4.010073 6.039521 1.104196 4.454966 4.303899 4.809318 5.287959 5.704673 5.939162 7.202930 4.692640 4.690305 2.449317 2.544242 5.113363 3.750284 6.800738 6.295278 6.393090 0.000000 2.965540 4.343143 2.209366 2.848010 3.610290 5.478283 1.103006 3.213752 4.457374 4.048435 5.475053 5.151216 5.799544 7.142875 4.380274 4.771921 3.113148 2.534333 3.868839 2.252079 6.397991 5.741715 5.551977 1.773542 0.000000 2.847271 4.274931 2.196315 3.407555 2.734177 5.384907 1.102860 4.344297 3.181412 3.229078 3.959722 3.997567 4.339398 5.596561 4.686722 4.378526 2.574430 3.116650 4.218454 2.866049 6.292096 5.359211 5.744396 1.778793 1.796432 0.000000 3.521904 4.060972 4.055329 2.138691 4.683376 4.385962 4.392604 1.104513 5.972204 4.842206 7.126131 6.219066 7.262909 8.700588 3.737331 5.093933 5.085899 3.720080 2.468226 2.476053 5.204069 4.990897 3.718199 5.205959 3.731309 5.005253 0.000000 2.938786 3.538692 2.800742 2.214534 4.334764 4.450931 3.206952 1.102654 5.387691 4.922674 6.677815 6.313479 7.104395 8.592683 3.016064 4.355409 3.812219 2.188926 3.115657 2.548737 5.192890 5.152292 4.170548 3.797404 2.693280 4.091552 1.771041 0.000000 2.930249 2.809914 3.498389 2.214790 4.336947 3.231517 4.418601 1.102683 5.392351 4.926229 6.685665 6.320492 7.114164 8.610155 2.197095 3.819688 4.311371 2.956240 2.554509 3.116733 3.826905 4.112310 2.721837 5.148678 4.146926 5.132303 1.771156 1.794964 0.000000 2.749832 2.898098 2.872078 4.263390 2.199651 3.789270 3.732618 5.299772 1.095133 3.449194 2.154013 3.904690 3.442659 4.710565 3.718743 2.163766 2.138163 3.709118 4.603274 4.587819 4.252137 3.575096 4.724501 4.191187 4.675160 3.503456 6.266215 5.434384 5.436602 0.000000 2.834840 3.949458 3.976260 2.486768 2.199356 3.951708 4.005119 3.954402 3.449924 1.091363 3.907778 2.151782 3.439907 4.707238 4.701313 4.542536 4.573596 4.715414 2.160727 2.168170 5.032174 3.516124 3.913945 5.088721 3.962340 3.585668 4.181204 4.589764 4.589268 4.380461 0.000000 4.690980 5.025899 5.013789 5.964993 3.430089 5.424135 5.381537 7.280933 2.162996 3.912508 1.095313 3.423279 2.180004 2.766561 6.003948 4.396338 4.395394 6.000976 6.054390 6.034772 5.878128 4.745367 6.327322 5.833848 6.282305 4.686644 8.097969 7.526809 7.534756 2.455710 5.003082 0.000000 4.735794 5.686294 5.707277 4.863417 3.425416 5.533126 5.567902 6.372875 3.905449 2.164412 3.423188 1.095402 2.175861 2.764099 6.646290 5.922343 5.954548 6.658922 4.499651 4.492626 6.455113 4.697399 5.748509 6.498521 5.772207 4.744110 6.628347 6.942224 6.948692 5.000077 2.450206 4.337170 0.000000 6.404327 7.064364 7.233611 6.963730 4.891766 6.868465 7.207541 8.493523 4.616233 4.118747 3.432444 2.724213 2.178313 1.102938 8.135511 6.943176 7.118895 8.269620 6.627943 6.733303 7.547102 5.866101 7.361116 7.957382 7.688832 6.272261 8.911244 9.015119 8.935206 5.548203 4.783523 3.763505 2.522546 0.000000 6.390313 6.851633 7.021225 7.307707 4.892551 6.826022 7.154487 8.788827 4.116834 4.618894 2.728177 3.427573 2.178637 1.103033 7.924447 6.455778 6.638010 8.061461 7.117257 7.214510 7.342458 5.874131 7.547891 7.749055 7.857244 6.260931 9.397960 9.207727 9.126989 4.791941 5.542024 2.531639 3.755740 1.786621 0.000000 6.362766 7.198941 6.817870 7.100510 4.860915 7.376075 6.569000 8.600503 4.342846 4.352892 3.078273 3.084879 2.168106 1.106888 8.212450 6.940187 6.585411 7.912050 7.039090 6.743195 8.089150 6.507678 7.973692 7.125695 7.166737 5.539627 9.117544 8.915072 9.139878 5.151666 5.156396 3.191209 3.202232 1.778654 1.778450 0.000000 1.1450394 0.4153151 0.3884427 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= 182 183 183 183 183 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7822 LenP2D= 26149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.81D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -561.965377315295 -562.051656082085 -0.086278766790 -562.266323640082 -0.214667557997 -562.287821706997 -0.021498066915 -562.298197240281 -0.010375533284 -562.299336302137 -0.001139061856 -562.299359223769 -0.000022921632 -562.299361318337 -0.000002094568 -562.299174317077 0.000187001260 -562.299174600355 -0.000000283278 -562.299174544362 0.000000055993 -562.299174728767 -0.000000184405 -562.299174732169 -0.000000003401 -562.299174732262 -0.000000000093 -562.299174732265 -0.000000000003 -562.299174732 15 5.603228274291e+02 -3.219144602579e+03 1.130827961168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137196. IVT= 122766 IEndB= 122766 NGot= 4160749568 MDV= 4015778093 LenX= 4015778093 LenY= 4015743796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51143109e+00 3.46680279e-03 1.58662239e-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 7 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 0.000758371 0.000119606 -0.004076024 0.006113518 0.004391964 0.021669917 0.006590280 -0.006507341 0.021388728 -0.006227213 0.001964838 -0.012849035 0.071773993 0.000081311 -0.003953741 -0.003234757 -0.017631088 -0.009548305 -0.002246306 0.017853474 -0.008299288 0.022666333 -0.000568174 -0.000901219 -0.027207408 -0.000635954 0.031475353 -0.028940116 0.002184356 -0.037164476 0.000666525 -0.000333860 0.012850509 -0.001023011 0.000639890 -0.008572900 -0.019060259 -0.001199226 -0.003536148 -0.006974594 -0.004737757 -0.000652516 0.005657300 0.002902301 -0.001984318 -0.004321421 0.003712602 0.003247696 -0.005175058 -0.003849589 0.002499650 0.005317058 -0.002887418 -0.001839925 -0.005346345 -0.002299698 0.000861600 -0.005964146 0.001535489 0.000987682 0.002024502 -0.003128528 0.003825596 -0.005906666 0.001227923 -0.000689736 0.002372161 -0.002108752 -0.006087118 0.001477348 0.002752305 0.004216980 0.002981748 0.002136007 -0.005650955 -0.005970341 -0.000421437 -0.001132588 0.000163539 -0.000025141 -0.005299943 0.002790753 0.004763025 0.003373341 0.003696357 -0.004758734 0.003193321 0.005233484 -0.000419945 0.005113850 0.007841085 -0.000106191 -0.001191534 -0.004252942 -0.000496409 0.003355241 -0.003692700 -0.000127676 -0.003875153 -0.003013914 0.000390016 -0.004936284 -0.003928143 -0.000083231 0.004401478 -0.005639015 0.005671044 -0.000219737 0.071773993 0.011105955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -562.319113634402 -562.319157163294 -0.000043528892 -562.319153653365 0.000003509929 -562.319152775794 0.000000877571 -562.319154154251 -0.000001378457 -562.319154173357 -0.000000019106 -562.319154190471 -0.000000017114 -562.319154190947 -0.000000000476 -562.319154191039 -0.000000000092 -562.319154191022 0.000000000017 -562.319154191 10 5.592085137732e+02 -3.175149550300e+03 1.109648547110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137196. IVT= 122766 IEndB= 122766 NGot= 4160749568 MDV= 4015778093 LenX= 4015778093 LenY= 4015743796 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= 17020 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 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 -14.265889 -10.094107 -10.093913 -10.093636 -10.093601 -10.049416 -10.048960 -10.045617 -10.035967 -10.035377 -10.034791 -10.028415 -10.028368 -9.996243 -1.061649 -0.916261 -0.854921 -0.854812 -0.840101 -0.813732 -0.805800 -0.753913 -0.739121 -0.707043 -0.692637 -0.680333 -0.650089 -0.634714 -0.615140 -0.581603 -0.567391 -0.550708 -0.543187 -0.537928 -0.524771 -0.522356 -0.510543 -0.508397 -0.490087 -0.486498 -0.485243 -0.474684 -0.468859 -0.462065 -0.461973 -0.458271 -0.449798 -0.449120 -0.444729 -0.438383 -0.424770 -0.362971 -0.351351 -0.178349 -0.173658 -0.104824 -0.079112 -0.070830 -0.069942 -0.061381 -0.046874 -0.045583 -0.043438 -0.029115 -0.027343 -0.008636 -0.001917 0.000095 0.001994 0.011412 0.016235 0.023159 0.025995 0.026849 0.030905 0.031102 0.039314 0.048179 0.055483 0.060005 0.067938 0.071761 0.075784 0.083355 0.084733 0.097195 0.098741 0.113568 0.116337 0.123884 0.137482 0.147028 0.152065 0.161799 0.166388 0.178444 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1.515702 1.338292 1.459099 1.456840 1.474328 1.483620 1.432484 1.139805 1.109328 1.300800 0.923371 1.297927 1.300509 1.224238 1.093592 1.224371 1.196721 1.160032 1.158573 1.220042 0.940234 1.237381 1.152167 1.182913 1.183657 1.109609 1.117810 1.208505 1.069012 1.487555 1.328250 1.147183 1.241381 1.447640 1.418967 2.108097 1.297649 1.571362 1.710584 1.582476 1.368085 1.538911 1.425617 1.202686 1.304403 1.157315 1.081966 1.170354 1.322272 1.140390 1.254273 1.133161 1.188115 1.069596 0.939696 1.244981 1.201891 1.050746 1.206917 1.224730 1.303773 1.346751 1.085517 0.952272 1.341418 1.190320 1.306875 1.135277 1.348176 1.218453 1.472135 1.442091 1.144351 1.648082 1.319461 1.456851 1.459089 1.474345 1.640712 1.619696 1.657226 1.669568 1.854742 1.544967 1.678060 1.543750 2.136775 2.199143 2.093081 2.040817 2.016627 2.354626 1.766741 1.655009 2.122345 1.814536 1.632207 1.719273 1.866814 2.205216 2.064834 1.678985 1.640323 1.636485 2.131865 3.190471 2.821319 2.184911 1.920126 2.224618 2.352072 2.448222 2.246262 2.346022 2.570290 2.932281 2.878072 3.025097 3.027690 3.010990 3.090498 3.008737 3.089228 3.032187 2.889431 3.010772 2.691487 2.761712 2.815666 2.583871 2.567163 2.703907 2.615274 2.669569 2.652841 2.622288 2.650892 2.542559 2.687698 2.584680 2.567828 2.725813 2.614725 2.641306 2.698730 2.991505 2.783938 2.843880 3.054481 4.293462 57.403643 57.402939 57.411027 57.412496 57.410284 57.408576 57.387903 57.383417 57.385591 57.394842 57.383603 57.398221 57.383186 80.066170 5.592085137732D+02 PT1738S 2017-05-18T21:15:21.000+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 N 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 -0.202440 -0.331384 -0.338932 -0.359081 0.599696 -0.707406 -0.708670 -0.753556 -0.355046 -0.352646 -0.436450 -0.439697 0.454755 -0.789180 0.262898 0.261220 0.264967 0.266228 0.276634 0.276686 0.269203 0.261334 0.236026 0.269192 0.238238 0.260642 0.270801 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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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.15953 0.83068 0.82358 0.87231 0.97987 0.98977 0.99389 0.20595 0.19368 0.17384 1.17440 0.81406 0.73845 0.64236 0.95279 0.77108 0.87937 0.17702 0.02383 0.12792 1.17440 0.81406 0.73834 0.64287 0.95038 0.79113 0.86236 0.17594 0.02794 0.12379 1.17435 0.81409 0.73512 0.65356 0.88844 0.98211 0.74811 0.07219 0.19064 0.07633 1.17439 0.81396 0.75434 0.35101 0.74188 0.86581 0.95392 -0.18184 0.24393 -0.24193 1.17418 0.81436 0.72140 0.71445 0.94470 0.86556 0.92226 0.20507 0.13404 0.19602 1.17418 0.81436 0.72137 0.71428 0.94488 0.85854 0.92903 0.20625 0.12387 0.20506 1.17417 0.81434 0.71900 0.73018 0.84450 0.94195 0.94658 0.10127 0.21225 0.24245 1.17434 0.81404 0.75082 0.52372 0.92877 0.77717 0.92475 0.08526 0.23939 0.10642 1.17435 0.81401 0.75089 0.56006 0.93594 0.76860 0.92473 0.03649 0.24613 0.13557 1.17440 0.81399 0.75257 0.58701 0.91637 0.75036 0.94190 0.11875 0.22467 0.12778 1.17439 0.81399 0.75178 0.58665 0.91066 0.75220 0.94693 0.10186 0.22667 0.12926 1.17447 0.81398 0.76389 0.40661 0.92206 0.72141 0.91361 -0.11511 0.20049 -0.23340 1.17417 0.81434 0.72313 0.73738 0.85716 0.93655 0.94896 0.12194 0.22699 0.24389 0.51327 0.23534 0.51420 0.23096 0.51437 0.23241 0.51330 0.23368 0.51361 0.21717 0.51340 0.21608 0.50333 0.23187 0.50559 0.23732 0.50984 0.25463 0.50338 0.23214 0.50970 0.25427 0.50554 0.23763 0.50291 0.23024 0.50943 0.24746 0.50936 0.24795 0.51455 0.25174 0.51676 0.22142 0.51242 0.22854 0.51241 0.22889 0.50759 0.25063 0.50752 0.25115 0.50313 0.24018 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 N 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 -0.223086 -0.301287 -0.301210 -0.334938 0.524537 -0.692043 -0.691832 -0.726687 -0.324679 -0.346773 -0.407806 -0.394391 0.432003 -0.784495 0.251392 0.254841 0.253224 0.253018 0.269220 0.270525 0.264802 0.257088 0.235523 0.264484 0.236028 0.256828 0.266843 0.243110 0.242684 0.233705 0.261817 0.259043 0.258701 0.241776 0.241337 0.256699 1.00000 1.52733880e+00 7.19990064e-03 1.57158544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8821 0.0183 0.3995 3.9026 -49.0885 -77.0062 -71.3057 -0.6443 0.0319 -0.0927 16.7116 -11.2061 -5.5055 -0.6443 0.0319 -0.0927 -39.3618 -0.6637 1.4268 17.9486 2.6006 -7.9299 -3.5938 -0.1608 9.7189 0.8513 -2458.3732 -757.0275 -530.1431 0.9860 -18.1378 3.3271 -5.5551 -6.7783 -6.7952 -598.9168 -511.5961 -232.3554 -4.1803 15.5015 8.4533 0 -562.3191542 7.812E-9 4.508E-5 12.4246757,-8.3314597,-4.0932159,-0.4790028,0.0237479,-0.0688988 C01 [X(C13H22N1)] 1.3131854 0.0078902 0.1809332 @ 0.000138336 0.000031902 0.000061189 0.000026731 0.000022164 0.000027231 0.000016300 -0.000068799 0.000036091 -0.000031849 0.000037066 -0.000007212 0.000014197 0.000013389 -0.000082546 0.000025697 -0.000108753 0.000004221 0.000018915 0.000092599 -0.000000480 0.000076114 -0.000001506 -0.000027613 -0.000216687 -0.000024843 0.000054502 -0.000196848 -0.000002674 -0.000079967 0.000082857 0.000017604 -0.000010515 0.000040635 -0.000021566 0.000087032 0.000001130 0.000007681 -0.000030628 -0.000020732 -0.000031365 -0.000014620 0.000034402 -0.000019750 -0.000031854 0.000034907 -0.000029336 -0.000064753 0.000049710 0.000020999 -0.000053312 0.000005680 0.000021981 -0.000020918 -0.000000228 0.000043861 0.000009354 0.000028123 0.000023240 0.000031792 -0.000030823 0.000011978 -0.000020353 -0.000013233 0.000014130 -0.000023167 0.000010399 0.000011481 0.000038022 -0.000006639 -0.000012562 -0.000001778 -0.000012152 -0.000021575 0.000010607 0.000000537 -0.000015367 0.000012548 -0.000006697 -0.000006468 0.000007454 -0.000047767 -0.000002880 0.000004859 -0.000028695 0.000014869 0.000022636 -0.000022282 -0.000017370 -0.000016620 -0.000002021 -0.000004323 0.000036896 0.000000583 -0.000013536 0.000002187 -0.000000767 -0.000001790 0.000002520 0.000014787 0.000029874 0.000003756 0.000013984 -0.000006532 0.000002276 0.000003397 -0.000003828 0.000031165 170.14579999999995 AuxInfo=1/0/N:6,7,8,14,2,3,4,11,12,9,10,13,5,1/E:(1,2,3)(5,6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.4/rA:36N4CCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s5;s9;s10;s11s12;s13;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000051946 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H22N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.14579999999995 1 1 AuxInfo=1/0/N:6,7,8,14,2,3,4,11,12,9,10,13,5,1/E:(1,2,3)(5,6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.4/rA:36N4CCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s5;s9;s10;s11s12;s13;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11345.inp" -scrdir="/scratch/" chk=000051946-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 000051946 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 (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| 0.000275 0.000073 0.130285 0.028890 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.262319e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 943.9733062731 184 424 184 53 53 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 36 36 36 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 0 170.14579999999995 AuxInfo=1/0/N:6,7,8,14,2,3,4,11,12,9,10,13,5,1/E:(1,2,3)(5,6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.4/rA:36N4CCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s5;s9;s10;s11s12;s13;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.562168 0.000000 1.561399 2.513430 0.000000 1.550568 2.547870 2.545970 0.000000 1.530999 2.521916 2.522935 2.544877 0.000000 2.599107 1.530142 3.920563 3.062994 3.083241 0.000000 2.598138 3.920632 1.529914 3.069022 3.075689 5.184240 0.000000 2.605267 3.083803 3.066792 1.532573 3.942152 3.670968 3.657424 0.000000 2.528402 3.036792 3.023268 3.857427 1.414466 3.675460 3.636878 5.123944 0.000000 2.573964 3.633095 3.649400 2.854508 1.410798 3.765336 3.790449 4.386926 2.443651 0.000000 3.831142 4.345928 4.338368 4.987489 2.444101 4.706158 4.673964 6.369040 1.408825 2.817294 0.000000 3.861608 4.779228 4.793380 4.266474 2.440223 4.776437 4.794216 5.799026 2.810139 1.412916 2.425249 0.000000 4.386388 5.102790 5.105171 5.184763 2.855994 5.208756 5.197632 6.685363 2.468068 2.472566 1.420280 1.416906 0.000000 5.900487 6.569521 6.561693 6.656957 4.370188 6.575286 6.542081 8.170938 3.857269 3.862165 2.557001 2.555772 1.514355 0.000000 2.149224 1.102317 2.636616 2.770001 3.447681 2.191344 4.083255 2.713287 4.000339 4.534632 5.361008 5.769030 6.147351 7.629170 0.000000 2.140946 1.101580 2.672321 3.470076 2.684189 2.177883 4.114455 4.070646 2.640134 3.979636 3.918723 4.915262 4.925564 6.323650 1.780954 0.000000 2.141337 2.664557 1.101563 3.469174 2.694609 4.113988 2.177814 4.053280 2.636571 4.004550 3.923761 4.941388 4.941889 6.330638 2.912127 2.350282 0.000000 2.147897 2.643121 1.102237 2.759899 3.448566 4.082785 2.191932 2.685437 3.995953 4.543162 5.359658 5.777600 6.150248 7.624334 2.289310 2.935757 1.779579 0.000000 2.136566 2.749976 3.474610 1.100745 2.718696 2.667309 4.058564 2.175143 4.061929 2.692139 5.038477 4.026045 5.056622 6.470720 3.149441 3.727833 4.258551 3.737298 0.000000 2.137359 3.476446 2.763212 1.100793 2.706916 4.045881 2.691322 2.175941 4.045161 2.684797 5.019539 4.014409 5.038389 6.443997 3.752831 4.259242 3.741855 3.157578 1.782778 0.000000 3.525067 2.145736 4.658262 4.085315 4.014408 1.104188 6.039530 4.474561 4.341345 4.780259 5.318724 5.680374 5.945723 7.235637 2.543123 2.449713 4.686929 4.696444 3.726529 5.104077 0.000000 2.848012 2.196320 4.279257 3.395564 2.743870 1.102778 5.385340 4.350080 3.233471 3.194602 4.005067 3.973227 4.355343 5.638982 3.116134 2.573536 4.389660 4.689818 2.840225 4.194351 1.778810 0.000000 2.965211 2.208193 4.336241 2.840613 3.622043 1.102801 5.475997 3.223516 4.495151 4.032319 5.511280 5.144330 5.819945 7.186203 2.531745 3.112262 4.764655 4.366335 2.227684 3.855067 1.773665 1.797319 0.000000 3.524279 4.657832 2.145794 4.088943 4.010073 6.039521 1.104195 4.454966 4.303899 4.809318 5.287959 5.704672 5.939161 7.202930 4.692640 4.690304 2.449317 2.544242 5.113362 3.750284 6.800738 6.295278 6.393089 0.000000 2.965540 4.343144 2.209365 2.848011 3.610290 5.478283 1.103007 3.213752 4.457374 4.048436 5.475054 5.151216 5.799544 7.142876 4.380274 4.771921 3.113148 2.534333 3.868839 2.252080 6.397992 5.741716 5.551977 1.773541 0.000000 2.847270 4.274931 2.196315 3.407556 2.734177 5.384906 1.102861 4.344297 3.181411 3.229078 3.959722 3.997566 4.339397 5.596561 4.686721 4.378526 2.574430 3.116650 4.218453 2.866049 6.292096 5.359211 5.744396 1.778793 1.796432 0.000000 3.521904 4.060972 4.055329 2.138690 4.683376 4.385961 4.392604 1.104512 5.972203 4.842205 7.126132 6.219065 7.262909 8.700587 3.737331 5.093933 5.085899 3.720080 2.468225 2.476052 5.204069 4.990897 3.718199 5.205959 3.731310 5.005253 0.000000 2.938786 3.538692 2.800742 2.214534 4.334764 4.450930 3.206952 1.102654 5.387691 4.922675 6.677816 6.313479 7.104394 8.592683 3.016063 4.355409 3.812219 2.188926 3.115657 2.548737 5.192890 5.152292 4.170547 3.797404 2.693280 4.091552 1.771040 0.000000 2.930250 2.809914 3.498390 2.214790 4.336947 3.231517 4.418601 1.102683 5.392350 4.926229 6.685665 6.320491 7.114164 8.610155 2.197095 3.819688 4.311371 2.956241 2.554509 3.116733 3.826904 4.112309 2.721836 5.148678 4.146927 5.132304 1.771156 1.794964 0.000000 2.749831 2.898097 2.872077 4.263390 2.199651 3.789270 3.732617 5.299771 1.095132 3.449194 2.154014 3.904690 3.442658 4.710565 3.718743 2.163765 2.138163 3.709117 4.603274 4.587819 4.252138 3.575096 4.724500 4.191186 4.675159 3.503455 6.266214 5.434383 5.436601 0.000000 2.834840 3.949459 3.976261 2.486768 2.199356 3.951708 4.005120 3.954402 3.449925 1.091363 3.907779 2.151782 3.439908 4.707239 4.701313 4.542536 4.573597 4.715414 2.160726 2.168170 5.032174 3.516125 3.913945 5.088721 3.962340 3.585668 4.181203 4.589764 4.589268 4.380461 0.000000 4.690980 5.025900 5.013789 5.964993 3.430089 5.424135 5.381537 7.280934 2.162996 3.912508 1.095313 3.423279 2.180003 2.766561 6.003948 4.396338 4.395394 6.000976 6.054390 6.034773 5.878129 4.745367 6.327321 5.833848 6.282305 4.686643 8.097968 7.526809 7.534756 2.455710 5.003083 0.000000 4.735794 5.686295 5.707277 4.863417 3.425416 5.533126 5.567902 6.372875 3.905450 2.164411 3.423188 1.095403 2.175862 2.764099 6.646290 5.922343 5.954549 6.658923 4.499652 4.492627 6.455114 4.697400 5.748509 6.498521 5.772207 4.744110 6.628347 6.942224 6.948692 5.000077 2.450207 4.337170 0.000000 6.404327 7.064365 7.233611 6.963730 4.891766 6.868465 7.207541 8.493523 4.616234 4.118746 3.432444 2.724213 2.178313 1.102938 8.135511 6.943176 7.118895 8.269620 6.627943 6.733304 7.547102 5.866102 7.361115 7.957382 7.688833 6.272261 8.911243 9.015118 8.935206 5.548203 4.783523 3.763505 2.522546 0.000000 6.390313 6.851634 7.021225 7.307708 4.892551 6.826023 7.154487 8.788828 4.116834 4.618894 2.728177 3.427574 2.178638 1.103034 7.924448 6.455778 6.638011 8.061462 7.117258 7.214511 7.342459 5.874132 7.547891 7.749056 7.857245 6.260931 9.397960 9.207727 9.126990 4.791942 5.542025 2.531639 3.755740 1.786620 0.000000 6.362766 7.198941 6.817870 7.100510 4.860915 7.376075 6.569000 8.600504 4.342846 4.352892 3.078273 3.084879 2.168107 1.106888 8.212450 6.940187 6.585411 7.912050 7.039091 6.743195 8.089150 6.507678 7.973691 7.125695 7.166738 5.539626 9.117544 8.915072 9.139878 5.151666 5.156396 3.191209 3.202232 1.778654 1.778451 0.000000 C13H22N(1+) 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 0 170.14579999999995 AuxInfo=1/0/N:6,7,8,14,2,3,4,11,12,9,10,13,5,1/E:(1,2,3)(5,6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.4/rA:36N4CCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s4;s5;s5;s9;s10;s11s12;s13;s2;s2;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1450393 0.4153151 0.3884427 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= 8256 NPrTT= 40830 LenC2= 7822 LenP2D= 26149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.81D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -562.001553220148 -562.057507109902 -0.055953889755 -562.272102502177 -0.214595392275 -562.298226675601 -0.026124173424 -562.317128500014 -0.018901824413 -562.319128930583 -0.002000430569 -562.319177319770 -0.000048389187 -562.319181181554 -0.000003861785 -562.319122305559 0.000058875996 -562.319122495382 -0.000000189823 -562.319122525873 -0.000000030490 -562.319122596926 -0.000000071054 -562.319122600298 -0.000000003372 -562.319122600455 -0.000000000157 -562.319122600449 0.000000000006 -562.319122600 15 5.592086482654e+02 -3.175149674658e+03 1.109648597519e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 939524096 MDV= 794552677 LenX= 794552677 LenY= 794518380 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024849. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 6.94D-15 1.00D-09 XBig12= 2.50D+02 8.47D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 6.94D-15 1.00D-09 XBig12= 5.16D+01 1.42D+00. 108 vectors produced by pass 2 Test12= 6.94D-15 1.00D-09 XBig12= 1.59D-01 4.40D-02. 108 vectors produced by pass 3 Test12= 6.94D-15 1.00D-09 XBig12= 2.71D-05 4.66D-04. 40 vectors produced by pass 4 Test12= 6.94D-15 1.00D-09 XBig12= 2.50D-09 5.07D-06. 3 vectors produced by pass 5 Test12= 6.94D-15 1.00D-09 XBig12= 1.19D-13 3.31D-08. 1 vectors produced by pass 6 Test12= 6.94D-15 1.00D-09 XBig12= 1.63D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 476 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.354 0.686 110.897 0.005 -0.855 131.229 293.183 1.365 165.024 1.556 -3.269 263.616 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2202.600S 2017-05-18T21:24:54.000+02:00 -14.26589 -10.09411 -10.09391 -10.09364 -10.09359 -10.04941 -10.04896 -10.04561 -10.03596 -10.03538 -10.03479 -10.02842 -10.02836 -9.99624 -1.06165 -0.91626 -0.85492 -0.85481 -0.84010 -0.81373 -0.80580 -0.75391 -0.73912 -0.70704 -0.69264 -0.68033 -0.65009 -0.63471 -0.61514 -0.58160 -0.56739 -0.55071 -0.54319 -0.53793 -0.52477 -0.52235 -0.51054 -0.50840 -0.49009 -0.48650 -0.48524 -0.47468 -0.46886 -0.46206 -0.46197 -0.45827 -0.44980 -0.44912 -0.44473 -0.43838 -0.42477 -0.36297 -0.35135 -0.17835 -0.17366 -0.10482 -0.07911 -0.07083 -0.06994 -0.06138 -0.04687 -0.04558 -0.04344 -0.02911 -0.02734 -0.00863 -0.00191 0.00010 0.00200 0.01141 0.01624 0.02316 0.02599 0.02685 0.03091 0.03110 0.03932 0.04818 0.05549 0.06001 0.06794 0.07176 0.07579 0.08336 0.08473 0.09720 0.09874 0.11357 0.11634 0.12388 0.13748 0.14703 0.15207 0.16180 0.16639 0.17845 0.18566 0.18854 0.19386 0.20795 0.21013 0.21752 0.22582 0.22784 0.24346 0.24935 0.25447 0.25772 0.26253 0.27658 0.28498 0.29323 0.30594 0.31190 0.32334 0.33116 0.34550 0.35220 0.36152 0.37587 0.38531 0.41690 0.44139 0.45906 0.46303 0.49306 0.50802 0.52528 0.53548 0.56892 0.61646 0.62467 0.63996 0.66278 0.73751 0.75419 0.77867 0.79350 0.80081 0.82826 0.83197 0.84734 0.85701 0.87525 0.89975 0.90998 0.91387 0.92726 0.94436 0.95375 0.95627 0.96149 0.98395 0.98615 0.99519 1.00058 1.01005 1.02263 1.05761 1.06805 1.08626 1.12318 1.16574 1.17903 1.19284 1.22395 1.23233 1.28311 1.36499 1.52396 22.19118 22.36363 22.41373 22.42019 22.43814 22.44359 22.48854 22.49850 22.49935 22.50363 22.53886 22.58431 22.65366 31.36909 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 N 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 -0.223107 -0.301449 -0.300835 -0.334929 0.524528 -0.691985 -0.691978 -0.726676 -0.324708 -0.346773 -0.407836 -0.394411 0.432091 -0.784497 0.251408 0.254889 0.253149 0.252943 0.269241 0.270498 0.264803 0.257092 0.235522 0.264483 0.236029 0.256833 0.266838 0.243093 0.242681 0.233709 0.261820 0.259047 0.258700 0.241769 0.241329 0.256691 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N C C C C C C C C C C C C C -0.223107 0.204848 0.205256 0.204809 0.524528 0.065432 0.065367 0.025937 -0.090999 -0.084953 -0.148789 -0.135711 0.432091 -0.044709 1.00000 -1.31286397e+00 3.14549740e-02 -1.80693629e-01 1.83353821e+02 6.86043385e-01 1.10897350e+02 5.41187642e-03 -8.55189434e-01 1.31229113e+02 -23.2874 -16.3851 -6.6981 -0.7413 -0.0009 -0.0006 -0.0002 46.9813 62.4541 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.2952 45.3815 62.2248 77.5942 97.2233 138.8727 150.0101 190.7746 200.3121 235.5946 239.8096 295.5270 300.5241 329.8571 355.5151 360.1328 371.7091 388.4836 408.2171 431.3369 479.9243 531.2781 563.4546 622.9536 634.5267 714.2451 743.6712 764.6191 799.6794 802.8529 815.8118 834.5857 846.2097 883.8421 886.1530 957.5018 979.1706 994.6289 995.3060 1001.6146 1017.5651 1041.4672 1050.5273 1072.8583 1098.9550 1107.1144 1113.4102 1137.4349 1151.9823 1171.8329 1189.4038 1214.1961 1236.2962 1265.7452 1310.7143 1323.2549 1327.0457 1327.9016 1364.6523 1376.7498 1384.0138 1403.5102 1405.0194 1406.0988 1407.3931 1409.8964 1461.1597 1467.7851 1469.0575 1473.8061 1474.1763 1474.7642 1480.5226 1482.2047 1490.3112 1496.7522 1499.4485 1512.2914 1594.6116 1613.1249 2988.3030 3003.8423 3004.4799 3005.3736 3044.3961 3049.9929 3054.8206 3072.0801 3091.9121 3092.7758 3096.0790 3100.1958 3100.8847 3102.2823 3102.7964 3117.6464 3122.4028 3128.5865 3137.7480 3147.4547 3159.2530 3190.6394 1.0184 3.2391 3.0472 2.4691 2.2327 1.5867 2.9140 2.0806 2.9921 1.2077 1.0473 2.7921 2.0020 3.0007 2.2451 2.5769 2.4852 3.2975 2.8593 3.5195 2.5858 3.1122 2.6233 3.4516 6.4427 3.2809 1.9918 1.3083 2.2655 1.8781 1.3063 1.2845 1.7279 1.8724 1.8942 1.3167 1.3702 1.8687 1.4066 2.9726 1.9869 3.4605 1.5962 2.0170 2.4567 2.8566 1.5118 2.3632 1.3515 1.8203 1.9767 1.1831 2.6402 1.1090 1.1276 1.2878 1.2135 1.2163 1.2985 1.8732 2.2389 1.2013 1.2060 1.2425 2.4331 1.2984 1.0675 1.0663 1.1018 1.0608 1.0528 1.0480 1.0515 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