Gaussian 09 GINC-KIMIK2034 CBGUSER 000134729 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.15649999999994 0 1 AuxInfo=1/0/N:10,13,15,14,12,11,6,9,5,4,8,7,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:34NCCCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s4s7;s1s6;s4;s7;s8;s1;s11;s12s14;s2;s3;s4;s5;s5;s6;s6;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7938.inp" -scrdir="/scratch/" chk=000134729.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000134729 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 (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 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 5 9 13 3 4 5 16 6 7 17 8 10 18 19 20 9 21 22 8 11 12 23 24 25 26 27 14 28 15 29 30 31 32 15 33 34 1.4672 1.4681 1.4635 1.5517 1.5557 1.5483 1.0982 1.5263 1.5052 1.0986 1.507 1.5254 1.0961 1.098 1.0987 1.5265 1.0987 1.0958 1.4042 1.3857 1.3861 1.0977 1.0972 1.0955 1.0956 1.0949 1.3971 1.0844 1.3956 1.0847 1.0957 1.0962 1.0957 1.403 1.0868 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 3 3 3 4 4 5 2 2 2 6 6 7 2 2 2 8 8 10 1 1 1 2 2 19 3 3 3 9 9 21 3 3 8 4 4 7 1 1 1 6 6 23 4 4 4 25 25 26 7 7 14 8 8 15 1 1 1 30 30 31 11 11 15 12 12 14 1 1 1 2 2 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 9 13 13 4 5 16 5 16 16 6 7 17 7 17 17 8 10 18 10 18 18 2 19 20 19 20 20 9 21 22 21 22 22 8 11 11 7 12 12 6 23 24 23 24 24 25 26 27 26 27 27 14 28 28 15 29 29 30 31 32 31 32 32 15 33 33 14 34 34 110.0445 110.333 110.2962 105.447 112.5954 109.8137 110.0008 111.3409 107.6896 113.1645 100.927 109.4782 117.7623 108.3606 106.6952 100.636 112.6353 111.1367 111.5204 110.8659 109.7903 112.0063 109.5823 110.1571 107.5659 110.9072 106.4268 113.6043 108.0559 111.0422 108.0626 109.5874 106.1616 110.2535 129.0497 120.6191 111.2669 127.5469 121.1861 110.3065 111.3599 109.8234 110.3115 107.8569 107.0674 112.2177 110.7975 110.4435 107.3971 107.9331 107.8827 118.5028 121.4704 120.0257 118.3306 121.1555 120.5138 110.5281 112.2858 110.5474 108.3399 106.5739 108.3627 120.7464 119.6923 119.5602 120.6081 119.7804 119.6111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 13 13 13 5 5 5 13 13 13 5 5 5 9 9 9 4 4 4 5 5 5 16 16 16 3 3 3 5 5 5 16 16 16 3 3 3 4 4 4 16 16 16 2 2 2 7 7 7 17 17 17 2 2 6 6 17 17 2 2 10 10 18 18 2 2 2 8 8 8 18 18 18 3 3 3 21 21 21 22 22 22 3 3 11 11 3 3 8 8 4 4 7 7 7 7 28 28 8 8 29 29 11 11 33 33 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 2 19 20 2 19 20 6 23 24 6 23 24 30 31 32 30 31 32 6 7 17 6 7 17 6 7 17 8 10 18 8 10 18 8 10 18 1 19 20 1 19 20 1 19 20 9 21 22 9 21 22 9 21 22 8 11 8 11 8 11 7 12 7 12 7 12 25 26 27 25 26 27 25 26 27 1 23 24 1 23 24 1 23 24 4 12 4 12 14 28 14 28 15 29 15 29 15 33 15 33 14 34 14 34 12 34 12 34 -62.0257 178.6813 61.9172 176.0378 56.7449 -60.0192 63.9609 -58.8688 -177.2916 -174.0808 63.0894 -55.3334 -177.7695 61.1277 -60.0179 60.4429 -60.6599 178.1945 -159.6293 -32.8589 79.39 -39.6721 87.0983 -160.6529 80.313 -152.9166 -40.6677 31.4643 -87.3977 148.9258 -90.1895 150.9485 27.272 150.5107 31.6487 -92.0278 49.4941 169.9664 -74.0281 166.7835 -72.7442 43.2613 -71.7107 48.7615 164.7671 42.7214 -77.1693 166.7844 -74.5517 165.5577 49.5114 164.3323 44.4416 -71.6047 21.9378 -161.3043 145.6058 -37.6363 -92.4213 84.3366 -18.3895 161.5128 101.2795 -78.8181 -136.0502 43.8522 56.3822 176.4233 -64.0961 -55.9133 64.1278 -176.3916 -179.1977 -59.1567 60.324 -54.642 68.7989 -174.5831 65.2448 -171.3142 -54.6962 -179.49 -56.049 60.5689 -2.2745 177.816 -179.349 0.7415 -177.4669 2.1481 -1.0017 178.6133 -179.954 -0.0619 -0.0603 179.8318 0.6144 -179.7684 -179.0064 0.6108 -0.3287 179.9041 179.7785 0.0113 0.0515 179.8191 -179.5662 0.2014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 41413 LenC2= 7854 LenP2D= 26727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.72D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00382 0.00519 0.00583 0.00843 0.00949 0.01048 0.01356 0.01469 0.01618 0.02083 0.02112 0.02115 0.02205 0.02212 0.02217 0.02305 0.03319 0.03587 0.04003 0.04124 0.04411 0.04495 0.04774 0.04908 0.05169 0.05564 0.05577 0.05599 0.05779 0.05942 0.06123 0.07000 0.07081 0.07497 0.07589 0.08127 0.08380 0.09008 0.09394 0.10081 0.11596 0.12506 0.14457 0.15515 0.15871 0.15999 0.16000 0.16000 0.16000 0.16000 0.16007 0.16034 0.16090 0.16403 0.17132 0.18382 0.20901 0.22000 0.22906 0.24510 0.24622 0.25757 0.26946 0.28790 0.29169 0.29693 0.29764 0.32115 0.32773 0.33720 0.33843 0.33889 0.33912 0.33943 0.33978 0.34030 0.34084 0.34144 0.34159 0.34168 0.34180 0.34211 0.34244 0.34728 0.35007 0.35199 0.35261 0.35441 0.35660 0.36627 0.39284 0.42737 0.44471 0.46276 0.47296 0.49612 RFO step: Lambda=-1.68392474D-07. 1 2 0.00102629 0.00000079 0.00000063 0.00000035 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 A67 A68 A69 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 2.80066 2.80450 2.78948 2.96273 2.96306 2.92502 2.08868 2.91966 2.89174 2.10160 2.89250 2.93135 2.09657 2.09174 2.12216 2.90874 2.09068 2.09337 2.68387 2.66168 2.66092 2.12050 2.09055 2.08960 2.08894 2.08978 2.67993 2.07253 2.67980 2.07285 2.08807 2.11734 2.08810 2.67471 2.07156 2.07142 1.92602 1.95196 1.95741 1.82209 1.94400 1.93262 1.91246 1.95447 1.89797 1.98489 1.78391 1.88664 2.05523 1.87255 1.87241 1.78197 1.97326 1.92938 1.95302 1.93946 1.88645 1.96440 1.89344 1.93198 1.90087 1.90059 1.86994 1.96679 1.89726 1.92474 1.88408 1.91596 1.87206 1.91803 2.26256 2.10158 1.92891 2.24982 2.10416 1.91993 1.93985 1.89406 1.92150 1.91417 1.87349 1.93916 1.93793 1.93298 1.87731 1.88780 1.88650 2.07955 2.11010 2.09353 2.07949 2.10748 2.09617 1.91443 1.97837 1.91412 1.88445 1.88656 1.88347 2.10172 2.09241 2.08905 2.09983 2.09358 2.08976 -1.08646 3.09204 1.04497 3.00484 0.90015 -1.14692 1.10830 -1.02442 -3.08071 -2.98608 1.16438 -0.89190 -3.09218 1.08336 -1.02279 1.01650 -1.09115 3.08588 -2.78766 -0.55374 1.41820 -0.72529 1.50863 -2.80261 1.38910 -2.66017 -0.68823 0.53928 -1.56187 2.60382 -1.54454 2.63750 0.52001 2.63107 0.52992 -1.58757 0.87703 2.97744 -1.27205 2.88420 -1.29857 0.73512 -1.25747 0.84294 2.87663 0.77848 -1.30923 2.92619 -1.30711 2.88836 0.84060 2.86384 0.77612 -1.27164 0.36468 -2.82596 2.55308 -0.63756 -1.61780 1.47474 -0.32787 2.84030 1.78734 -1.32767 -2.38522 0.78295 0.98068 3.06928 -1.11785 -1.01988 1.06872 -3.11841 3.12223 -1.07236 1.02371 -0.95772 1.18583 -3.03966 1.13760 -3.00203 -0.94433 -3.11033 -0.96677 1.09092 -0.02353 3.09405 -3.12132 -0.00375 -3.09195 0.05240 -0.00384 3.14051 3.12120 -0.03034 0.00852 3.14016 0.00658 -3.13410 -3.13775 0.00476 -0.00576 3.13085 -3.13747 -0.00086 -0.00180 -3.13842 3.13889 0.00227 -0.00008 -0.00009 -0.00010 0.00000 0.00001 0.00003 0.00003 -0.00002 0.00005 -0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 0.00003 -0.00002 -0.00005 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 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0.00033 0.00022 0.00012 0.00021 0.00011 0.00020 0.00013 -0.00012 -0.00019 0.00000 -0.00022 0.00010 -0.00012 -0.00020 0.00002 -0.00014 0.00008 -0.00045 -0.00044 -0.00050 0.00005 -0.00003 0.00009 0.00008 0.00002 0.00012 -0.00007 -0.00001 0.00000 -0.00008 0.00003 -0.00006 0.00009 0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00012 0.00000 -0.00004 0.00001 -0.00002 0.00008 0.00000 0.00006 0.00000 0.00008 -0.00007 0.00007 0.00004 -0.00001 0.00000 0.00016 0.00074 0.00057 -0.00005 0.00008 0.00009 0.00027 0.00021 -0.00056 -0.00001 0.00006 0.00006 0.00002 0.00001 -0.00015 0.00008 -0.00028 0.00011 0.00001 0.00005 0.00004 -0.00011 0.00040 0.00023 -0.00039 0.00017 -0.00032 0.00007 -0.00001 0.00000 -0.00003 0.00011 -0.00015 -0.00008 0.00007 0.00000 0.00003 -0.00003 0.00000 0.00008 0.00015 0.00027 -0.00003 -0.00030 -0.00018 -0.00006 0.00004 0.00002 0.00005 -0.00006 0.00001 0.00003 0.00008 -0.00011 0.00002 0.00004 -0.00006 0.00028 0.00029 0.00022 -0.00018 -0.00052 -0.00014 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00018 0.00011 0.00012 -0.00159 -0.00131 -0.00129 0.00007 -0.00005 -0.00008 0.00158 0.00146 0.00143 0.00058 0.00041 0.00024 -0.00064 -0.00080 -0.00098 0.00000 0.00006 -0.00005 0.00033 0.00040 0.00028 -0.00026 -0.00020 -0.00031 -0.00008 0.00000 0.00007 -0.00028 -0.00020 -0.00013 0.00011 0.00019 0.00026 -0.00004 0.00013 -0.00038 0.00011 0.00028 -0.00023 0.00018 0.00035 -0.00016 -0.00055 -0.00054 -0.00036 -0.00065 -0.00064 -0.00045 -0.00047 -0.00046 -0.00028 -0.00002 -0.00012 0.00003 -0.00007 -0.00007 -0.00016 0.00005 0.00003 -0.00024 -0.00026 -0.00014 -0.00016 -0.00133 -0.00128 -0.00122 -0.00125 -0.00120 -0.00115 -0.00135 -0.00130 -0.00124 0.00038 0.00060 0.00018 0.00038 0.00060 0.00019 0.00025 0.00047 0.00005 -0.00002 0.00000 0.00006 0.00008 -0.00006 0.00017 -0.00017 0.00006 0.00002 0.00002 0.00000 0.00000 0.00017 0.00011 -0.00005 -0.00011 0.00001 -0.00005 0.00001 -0.00006 -0.00010 -0.00004 -0.00004 0.00003 2.80021 2.80406 2.78897 2.96278 2.96303 2.92512 2.08876 2.91968 2.89185 2.10154 2.89248 2.93134 2.09648 2.09177 2.12209 2.90883 2.09071 2.09337 2.68387 2.66169 2.66095 2.12038 2.09055 2.08956 2.08894 2.08976 2.68001 2.07253 2.67986 2.07285 2.08815 2.11727 2.08817 2.67475 2.07156 2.07142 1.92617 1.95270 1.95798 1.82203 1.94408 1.93271 1.91273 1.95468 1.89741 1.98488 1.78397 1.88670 2.05525 1.87256 1.87226 1.78205 1.97298 1.92948 1.95303 1.93951 1.88649 1.96429 1.89385 1.93221 1.90048 1.90076 1.86962 1.96686 1.89724 1.92473 1.88404 1.91607 1.87192 1.91795 2.26264 2.10158 1.92895 2.24979 2.10415 1.92001 1.93999 1.89433 1.92147 1.91387 1.87331 1.93910 1.93797 1.93300 1.87736 1.88774 1.88651 2.07958 2.11018 2.09342 2.07951 2.10752 2.09611 1.91471 1.97866 1.91434 1.88428 1.88603 1.88333 2.10170 2.09244 2.08905 2.09981 2.09359 2.08978 -1.08664 3.09215 1.04509 3.00324 0.89884 -1.14821 1.10837 -1.02447 -3.08079 -2.98450 1.16584 -0.89047 -3.09160 1.08377 -1.02256 1.01587 -1.09195 3.08491 -2.78766 -0.55367 1.41815 -0.72496 1.50903 -2.80233 1.38883 -2.66037 -0.68854 0.53920 -1.56187 2.60390 -1.54482 2.63730 0.51988 2.63117 0.53011 -1.58731 0.87699 2.97757 -1.27243 2.88431 -1.29830 0.73489 -1.25730 0.84328 2.87647 0.77793 -1.30978 2.92584 -1.30776 2.88772 0.84015 2.86337 0.77566 -1.27192 0.36466 -2.82608 2.55310 -0.63764 -1.61787 1.47458 -0.32782 2.84033 1.78710 -1.32793 -2.38537 0.78278 0.97935 3.06800 -1.11907 -1.02113 1.06751 -3.11955 3.12088 -1.07366 1.02246 -0.95734 1.18643 -3.03948 1.13799 -3.00142 -0.94415 -3.11007 -0.96630 1.09098 -0.02355 3.09404 -3.12126 -0.00367 -3.09201 0.05257 -0.00401 3.14057 3.12122 -0.03032 0.00852 3.14017 0.00676 -3.13398 -3.13779 0.00465 -0.00575 3.13080 -3.13746 -0.00091 -0.00189 -3.13845 3.13885 0.00229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000017 0.006540 0.001026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.103339e-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 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 5 9 13 3 4 5 16 6 7 17 8 10 18 19 20 9 21 22 8 11 12 23 24 25 26 27 14 28 15 29 30 31 32 15 33 34 1.482 1.4841 1.4761 1.5678 1.568 1.5479 1.1053 1.545 1.5302 1.1121 1.5306 1.5512 1.1095 1.1069 1.123 1.5392 1.1063 1.1078 1.4202 1.4085 1.4081 1.1221 1.1063 1.1058 1.1054 1.1059 1.4182 1.0967 1.4181 1.0969 1.105 1.1204 1.105 1.4154 1.0962 1.0961 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 3 3 3 4 4 5 2 2 2 6 6 7 2 2 2 8 8 10 1 1 1 2 2 19 3 3 3 9 9 21 3 3 8 4 4 7 1 1 1 6 6 23 4 4 4 25 25 26 7 7 14 8 8 15 1 1 1 30 30 31 11 11 15 12 12 14 1 1 1 2 2 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 9 13 13 4 5 16 5 16 16 6 7 17 7 17 17 8 10 18 10 18 18 2 19 20 19 20 20 9 21 22 21 22 22 8 11 11 7 12 12 6 23 24 23 24 24 25 26 27 26 27 27 14 28 28 15 29 29 30 31 32 31 32 32 15 33 33 14 34 34 110.3528 111.8392 112.1515 104.3978 111.383 110.731 109.576 111.9831 108.7454 113.726 102.2103 108.0964 117.7558 107.289 107.2813 102.0995 113.0594 110.5451 111.8997 111.1229 108.0858 112.5516 108.4864 110.6945 108.9121 108.896 107.1399 112.6887 108.7047 110.2792 107.9497 109.7762 107.2614 109.895 129.6353 120.4118 110.5187 128.905 120.5592 110.004 111.1451 108.5214 110.0939 109.6739 107.3429 111.1059 111.0354 110.7517 107.5622 108.1632 108.0883 119.1494 120.8998 119.9506 119.1459 120.7497 120.1019 109.689 113.3522 109.671 107.9713 108.0917 107.9147 120.4199 119.8863 119.6938 120.3114 119.9535 119.7345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 9 13 13 13 5 5 5 13 13 13 5 5 5 9 9 9 4 4 4 5 5 5 16 16 16 3 3 3 5 5 5 16 16 16 3 3 3 4 4 4 16 16 16 2 2 2 7 7 7 17 17 17 2 2 6 6 17 17 2 2 10 10 18 18 2 2 2 8 8 8 18 18 18 3 3 3 21 21 21 22 22 22 3 3 11 11 3 3 8 8 4 4 7 7 7 7 28 28 8 8 29 29 11 11 33 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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 2 19 20 2 19 20 6 23 24 6 23 24 30 31 32 30 31 32 6 7 17 6 7 17 6 7 17 8 10 18 8 10 18 8 10 18 1 19 20 1 19 20 1 19 20 9 21 22 9 21 22 9 21 22 8 11 8 11 8 11 7 12 7 12 7 12 25 26 27 25 26 27 25 26 27 1 23 24 1 23 24 1 23 24 4 12 4 12 14 28 14 28 15 29 15 29 15 33 15 33 14 34 14 34 12 34 12 -62.2496 177.1608 59.8724 172.1644 51.5748 -65.7136 63.5009 -58.695 -176.5114 -171.0899 66.7142 -51.1022 -177.1686 62.0721 -58.6018 58.2412 -62.5181 176.808 -159.7209 -31.7267 81.2571 -41.5559 86.4383 -160.578 79.5894 -152.4164 -39.4327 30.8983 -89.4888 149.1882 -88.4954 151.1175 29.7945 150.7491 30.362 -90.961 50.25 170.5947 -72.8832 165.2525 -74.4029 42.1193 -72.0479 48.2967 164.8189 44.6039 -75.0135 167.6586 -74.8919 165.4907 48.1628 164.0858 44.4683 -72.8595 20.8946 -161.9156 146.2805 -36.5297 -92.6931 84.4966 -18.7854 162.7374 102.407 -76.0701 -136.6633 44.8596 56.1888 175.8566 -64.0478 -58.4349 61.2329 -178.6715 178.8907 -61.4415 58.6541 -54.8736 67.943 -174.1599 65.1799 -172.0034 -54.1064 -178.2085 -55.3919 62.5052 -1.348 177.2759 -178.8387 -0.2148 -177.1558 3.0026 -0.2202 179.9382 178.8317 -1.7383 0.488 179.918 0.3773 -179.5705 -179.7796 0.2726 -0.3299 179.3846 -179.7636 -0.0491 -0.1029 -179.818 179.845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.15649999999994 AuxInfo=1/0/N:10,13,15,14,12,11,6,9,5,4,8,7,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:34NCCCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s4s7;s1s6;s4;s7;s8;s1;s11;s12s14;s2;s3;s4;s5;s5;s6;s6;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.500520 0.000000 2.937765 1.551681 0.000000 3.844116 1.555652 2.472574 0.000000 1.467243 1.548321 2.578991 2.542642 0.000000 2.457814 2.569187 1.526333 3.840484 2.910425 0.000000 3.806430 2.357732 1.505227 2.403780 3.150867 2.595333 0.000000 4.254268 2.357235 2.387684 1.507016 3.148077 3.714679 1.404244 0.000000 1.468078 2.934444 2.554551 4.231024 2.405128 1.526485 3.285782 4.166813 0.000000 5.039578 2.563836 3.249748 1.525352 3.849841 4.713584 3.329831 2.506849 5.418101 0.000000 4.716794 3.704944 2.610337 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H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 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 1.15939 0.83084 0.83538 0.74202 0.98969 0.96965 1.06078 0.12441 0.09836 0.22101 1.17433 0.81400 0.72204 0.59866 0.87586 0.87858 0.86451 0.03248 0.14951 0.03695 1.17425 0.81400 0.71976 0.59889 0.87085 0.87539 0.90926 0.07873 0.10108 0.13218 1.17426 0.81401 0.72084 0.61762 0.86438 0.88219 0.90486 0.08629 0.05951 0.14171 1.17430 0.81409 0.73023 0.65569 0.85465 0.89570 0.89739 0.12612 0.17400 0.16637 1.17423 0.81414 0.72354 0.63050 0.89340 0.90256 0.89040 0.12002 0.15360 0.14796 1.17434 0.81372 0.75480 0.40441 0.87462 0.91815 0.82064 0.03949 -0.12898 0.03493 1.17435 0.81376 0.75540 0.38414 0.88819 0.89300 0.83210 -0.03437 -0.11436 0.07170 1.17429 0.81417 0.73230 0.61824 0.91682 0.83636 0.89988 0.18817 0.10297 0.11287 1.17422 0.81424 0.72617 0.69355 0.92062 0.89942 0.90400 0.22382 0.19913 0.19674 1.17431 0.81397 0.74982 0.54061 0.88275 0.92856 0.83772 0.12184 0.18244 0.23448 1.17432 0.81400 0.74983 0.54341 0.88917 0.92003 0.83955 0.12003 0.18513 0.22893 1.17425 0.81425 0.73652 0.67505 0.89500 0.94490 0.86089 0.16369 0.22753 0.14917 1.17438 0.81411 0.75414 0.51746 0.87893 0.91940 0.82467 0.09534 0.13238 0.13608 1.17438 0.81412 0.75458 0.51446 0.88919 0.90384 0.83071 0.18639 -0.00731 0.18437 0.52155 0.24318 0.52000 0.22911 0.52146 0.24967 0.52112 0.25614 0.52014 0.27118 0.51641 0.26283 0.51886 0.28947 0.51990 0.28087 0.52070 0.26490 0.51513 0.25616 0.51523 0.26281 0.51574 0.26282 0.52232 0.23402 0.52224 0.22682 0.51723 0.25458 0.51804 0.29148 0.51728 0.25571 0.52104 0.25239 0.52109 0.25121 0.0158 -0.0293 -0.3861 0.3876 -91.8666 -85.7625 -89.4861 1.3911 -0.0228 -2.7085 -2.8282 3.2759 -0.4477 1.3911 -0.0228 -2.7085 31.1960 -9.6799 7.6272 9.7480 -14.3892 -23.3856 3.9153 1.6600 2.9450 0.3473 -2524.6007 -1120.5013 -589.8818 -15.3266 -38.9383 -51.4968 -24.2006 -25.9778 -7.2573 -575.4988 -507.7870 -287.3179 -8.7598 -11.3749 -5.9451 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:10,13,15,14,12,11,6,9,5,4,8,7,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:34NCCCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s4s7;s1s6;s4;s7;s8;s1;s11;s12s14;s2;s3;s4;s5;s5;s6;s6;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.520294 0.000000 2.945145 1.567808 0.000000 3.865876 1.567985 2.477725 0.000000 1.482046 1.547856 2.573609 2.545744 0.000000 2.476820 2.606601 1.545015 3.871720 2.934353 0.000000 3.836468 2.411326 1.530242 2.425676 3.174492 2.632640 0.000000 4.287752 2.409892 2.416169 1.530643 3.169855 3.762979 1.420242 0.000000 1.484079 2.974031 2.567284 4.261825 2.434934 1.539240 3.313368 4.204238 0.000000 5.097970 2.601955 3.299358 1.551202 3.881724 4.783166 3.385261 2.553481 5.487913 0.000000 4.766544 3.782076 2.659944 3.760324 4.339591 3.251763 1.408501 2.454837 3.883798 4.626225 0.000000 5.485321 3.779870 3.753034 2.651943 4.334029 5.007800 2.456295 1.408100 5.341745 3.387355 2.849164 0.000000 1.476128 3.832914 4.373970 4.992484 2.450116 3.802491 5.069144 5.398487 2.456313 6.306372 5.871031 6.435114 0.000000 5.863251 4.770613 3.911079 4.334804 5.245573 4.633057 2.437405 2.818251 5.088026 5.133078 1.418158 2.457708 6.831403 0.000000 6.168666 4.770669 4.334230 3.907243 5.244462 5.355293 2.820913 2.436955 5.708056 4.628258 2.459104 1.418087 7.080545 1.415394 0.000000 2.862481 1.105281 2.215055 2.231078 2.171887 3.033290 3.355122 3.356916 3.519467 2.695861 4.713345 4.714726 4.148492 5.760114 5.761475 0.000000 3.845709 2.185866 1.112121 2.870611 3.493880 2.155269 2.142323 2.922053 3.484525 3.148079 3.113829 4.195599 5.314614 4.331309 4.763708 2.410133 0.000000 4.060087 2.215960 3.406537 1.109455 2.589772 4.641198 3.277080 2.190366 4.713499 2.169251 4.528150 2.930375 4.920863 4.923331 4.281064 2.790611 3.928338 0.000000 2.112348 2.175253 3.519350 2.891670 1.106902 3.937063 4.131089 3.849649 3.387416 4.057400 5.356200 4.918674 2.620337 6.165682 5.983001 2.418584 4.303406 2.579534 0.000000 2.152647 2.186972 2.917738 2.630847 1.122998 3.354134 2.957849 2.812535 2.703447 4.153678 3.935329 3.718025 2.773492 4.617204 4.528173 3.083653 3.950165 2.511140 1.794163 0.000000 2.742664 2.963855 2.169651 4.381773 3.388426 1.106341 3.536152 4.560512 2.154731 5.067029 4.242043 5.884509 4.047638 5.641424 6.332256 2.981289 2.368931 5.160799 4.213551 4.073255 0.000000 3.435433 3.550525 2.191032 4.609894 3.917102 1.107765 2.830976 4.176532 2.179506 5.461168 2.953310 5.257397 4.621846 4.345706 5.318872 4.041490 2.581116 5.444589 4.968006 4.138927 1.782824 0.000000 2.159422 3.358405 2.892781 4.326295 2.701036 2.194359 3.087812 3.943531 1.122119 5.694335 3.393317 4.858838 2.795247 4.414453 5.050438 4.152962 3.922121 4.694147 3.698873 2.481478 3.090049 2.497467 0.000000 2.114095 3.987736 3.515625 5.345072 3.386417 2.177076 4.316398 5.291884 1.106273 6.520748 4.712453 6.405297 2.624974 5.931212 6.674013 4.376129 4.296657 5.784582 4.208209 3.693817 2.445746 2.529268 1.795291 0.000000 5.328119 2.839184 3.044215 2.205507 4.323191 4.504560 3.245071 2.810539 5.488220 1.105767 4.370508 3.714566 6.670881 5.000904 4.730422 2.844798 2.545274 3.100559 4.683610 4.669603 4.704096 5.048150 5.766791 6.461946 0.000000 6.013442 3.560858 4.174845 2.204350 4.704108 5.702427 3.912848 2.831239 6.369171 1.105417 4.985267 3.193908 7.150809 5.198017 4.443344 3.772761 4.040471 2.528148 4.834729 4.778050 6.081037 6.293159 6.436639 7.435226 1.783907 0.000000 5.233597 2.895550 3.886408 2.201085 4.058643 5.232501 4.278795 3.513220 5.859094 1.105864 5.595023 4.394804 6.368725 6.187732 5.686582 2.597989 3.703692 2.505875 3.974428 4.532234 5.328499 6.037998 6.212172 6.834954 1.791097 1.789966 0.000000 4.928855 4.324296 2.957913 4.609563 4.821821 3.061516 2.184784 3.454096 3.781299 5.440105 1.096735 3.945874 6.018282 2.183351 3.450731 5.158936 3.320064 5.428592 5.901914 4.528989 3.998664 2.409927 3.352039 4.400311 5.050593 5.903486 6.348904 0.000000 6.105298 4.317160 4.597464 2.940915 4.807651 5.917173 3.454234 2.182973 6.168852 3.466531 3.946060 1.096905 6.958856 3.450926 2.185056 5.157744 5.000868 2.889343 5.178370 4.185701 6.737411 6.266514 5.709188 7.253683 4.015574 2.986837 4.367204 5.042760 0.000000 2.121073 4.631853 4.949101 5.923087 3.404771 4.059931 5.755649 6.271875 2.695320 7.182671 6.437790 7.343585 1.104960 7.481646 7.886393 4.845907 5.820486 5.950809 3.633010 3.780338 4.144645 4.757346 3.161063 2.386087 7.439264 8.081122 7.230860 6.408694 7.942156 0.000000 2.178425 4.256367 4.726225 5.175607 2.780970 4.245808 5.094555 5.353489 2.791437 6.620267 5.736206 6.194072 1.120449 6.520102 6.726298 4.795875 5.769373 4.999982 3.020280 2.635797 4.727043 4.926224 2.666202 3.028230 7.052041 7.347578 6.806238 5.933983 6.693291 1.800089 0.000000 2.120857 4.086410 4.949357 5.146629 2.690880 4.588066 5.697393 5.807937 3.409514 6.363894 6.648496 6.839448 1.104976 7.562321 7.647691 4.220787 5.821184 4.900692 2.381884 3.141455 4.708372 5.513441 3.801010 3.636515 6.848130 7.192193 6.254829 6.902754 7.219271 1.788915 1.799455 0.000000 6.702031 5.802480 4.827963 5.429890 6.213811 5.353044 3.432152 3.914441 5.780341 6.194168 2.182235 3.447917 7.601911 1.096224 2.177671 6.784636 5.204399 6.006462 7.164507 5.551328 6.362491 4.878740 5.033035 6.504795 5.999203 6.221182 7.258808 2.511937 4.352049 8.171031 7.223980 8.402984 0.000000 7.169255 5.802081 5.429034 4.821966 6.211162 6.434408 3.917020 3.432066 6.725539 5.446063 3.449135 2.182833 7.993413 2.178048 1.096148 6.786334 5.834351 5.061736 6.884225 5.418914 7.422833 6.357995 5.996585 7.671325 5.598541 5.083863 6.494044 4.351125 2.515533 8.816921 7.549236 8.537121 2.502094 0.000000 0.9429146 0.4657777 0.3907499 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= 185 186 186 186 187 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 41413 LenC2= 7834 LenP2D= 26569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.31D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 186 186 186 187 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -598.510326884190 -598.608199593206 -0.097872709016 -598.787535832636 -0.179336239429 -598.787875407597 -0.000339574961 -598.795515271688 -0.007639864091 -598.795827643489 -0.000312371801 -598.795850865183 -0.000023221695 -598.795852130133 -0.000001264950 -598.795976778768 -0.000124648635 -598.795977718590 -0.000000939822 -598.795977694201 0.000000024389 -598.795977737115 -0.000000042915 -598.795977738155 -0.000000001039 -598.795977738638 -0.000000000483 -598.795977738649 -0.000000000012 -598.795977738666 -0.000000000017 -598.795977739 16 5.964453853905e+02 -3.442448042595e+03 1.221171711506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.20959512e-03 -1.15419776e-02 -1.51912491e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007290384 0.001329866 0.000614661 -0.009835494 0.008532708 -0.000363457 -0.001803374 0.000660414 -0.006591207 -0.006412042 -0.008241550 0.004436389 0.001632629 0.007777496 0.012052192 -0.002257215 0.000408372 0.005296435 -0.002837416 0.001255866 0.002819419 -0.003149350 0.004737623 -0.003768716 -0.001673502 0.000624271 0.011827885 0.002149942 0.007217711 0.000399575 -0.000249352 -0.007940943 0.004132731 0.004284147 0.005098490 -0.003731756 -0.009525327 0.004678746 0.004135201 0.009829701 -0.007792809 -0.003113858 0.011259831 -0.007530120 -0.004132158 -0.003757942 0.003824310 0.002045957 -0.000165783 0.003994224 0.007640143 -0.001605365 0.005060006 -0.005936526 -0.004105483 0.004121660 -0.002063655 0.010906647 -0.006258628 -0.008711326 -0.004492053 0.001716367 0.002948825 0.004172905 -0.006499500 0.002211300 0.008753817 -0.006751494 -0.010263557 -0.006178452 -0.002408124 -0.000748194 0.000622639 -0.003626488 0.005314885 0.005972401 0.002803048 -0.001520607 -0.003860599 0.006234154 0.001334243 -0.003444488 -0.006227752 0.004203512 0.002584293 0.006048071 -0.004588798 -0.003589788 -0.004715513 0.002674028 0.005704162 -0.006972409 -0.012052443 -0.000808177 0.006046435 -0.002437945 0.003606260 -0.005584178 -0.000468387 0.005562210 -0.001620330 -0.003594792 0.012052443 0.005452364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -598.803828596636 -598.803844275271 -0.000015678635 -598.803843923559 0.000000351712 -598.803844497348 -0.000000573789 -598.803844503272 -0.000000005924 -598.803844506108 -0.000000002836 -598.803844506387 -0.000000000279 -598.803844506368 0.000000000019 -598.803844506 8 5.955708698840e+02 -3.416700599434e+03 1.208847342878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.980231 -9.908978 -9.908023 -9.903795 -9.902764 -9.900423 -9.899196 -9.899182 -9.898849 -9.898404 -9.897638 -9.897511 -9.894975 -9.888052 -9.882603 -0.834243 -0.787483 -0.736855 -0.702115 -0.667377 -0.659196 -0.647619 -0.615138 -0.577864 -0.563005 -0.533587 -0.520736 -0.501244 -0.478058 -0.435791 -0.432126 -0.413201 -0.408974 -0.400551 -0.391091 -0.382268 -0.371971 -0.364207 -0.356876 -0.349485 -0.338970 -0.333580 -0.328641 -0.318264 -0.310801 -0.305501 -0.301917 -0.283553 -0.280476 -0.271269 -0.265887 -0.259079 -0.216326 -0.204303 -0.155126 -0.031914 -0.026951 0.080990 0.084738 0.094103 0.101495 0.103852 0.109684 0.114963 0.117042 0.129553 0.132844 0.141182 0.142413 0.148881 0.150368 0.157489 0.161485 0.167690 0.172819 0.174452 0.181324 0.189211 0.193444 0.195926 0.197183 0.205043 0.216706 0.227653 0.232921 0.236698 0.243418 0.250520 0.253497 0.267384 0.268898 0.272412 0.284665 0.295546 0.301404 0.308496 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1.681320 1.445389 1.446008 1.422556 1.544560 1.557037 1.487609 1.502832 1.426526 1.432353 1.483898 1.431182 1.358438 1.243085 1.104580 1.013015 1.189254 1.124121 1.219425 1.163666 1.153194 1.171599 1.197315 1.162527 1.161203 1.204363 1.149552 1.159358 1.207397 1.170777 1.169192 1.287172 1.298312 1.366483 1.374178 1.387446 1.409706 1.154903 1.235698 1.651001 1.369418 1.426354 1.188663 1.225893 1.086417 1.227975 1.383267 1.326133 1.158229 1.218075 1.185082 1.198470 1.117495 1.135073 1.249801 1.290583 1.210216 1.145091 1.353421 1.262244 1.307553 1.144235 1.251961 1.064580 1.210108 1.197804 1.310719 1.347906 1.427419 1.543866 1.273433 1.125212 1.357386 1.343597 1.454053 1.348240 1.352340 1.366662 1.552218 1.355608 1.521510 1.503328 1.738563 1.576847 1.694587 1.688528 1.536319 1.884820 1.634211 1.882878 2.185814 2.197149 1.751472 1.888010 2.101641 2.190473 2.227500 1.900383 1.954614 2.089668 1.822629 2.014118 2.337663 2.508204 1.865312 2.043232 2.355255 1.854615 1.868986 2.202869 1.977079 1.761896 1.886055 3.266306 1.755445 2.319824 2.359545 2.100427 2.047174 2.490880 2.353331 2.228421 2.356022 2.883106 2.659596 2.756847 2.869421 3.045729 2.842025 2.921509 2.951324 3.009387 2.907914 2.857830 3.016232 2.705357 2.812716 2.980902 2.680763 2.654841 2.625323 2.733694 2.743854 2.615169 2.729509 2.665068 2.739355 2.621013 2.681234 2.969535 2.675251 2.870901 2.909734 2.999180 3.014693 2.962308 3.056229 3.928244 57.410129 57.407769 57.403315 57.411255 57.404946 57.404212 57.399902 57.395167 57.397430 57.397394 57.389331 57.394335 57.386812 57.387364 80.072448 5.955708698840D+02 PT1181.900S 2017-07-11T15:29:49.000+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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.031545 -0.146909 -0.274383 -0.265662 -0.488550 -0.450339 0.293880 0.336100 -0.396075 -0.751907 -0.466506 -0.464386 -0.641254 -0.246895 -0.244731 0.235271 0.250892 0.228866 0.222738 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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 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 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 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 1.15942 0.83086 0.83366 0.74666 0.97942 0.96278 1.06382 0.12492 0.10808 0.24233 1.17436 0.81402 0.72232 0.60143 0.87033 0.87250 0.86271 0.03677 0.14867 0.04423 1.17431 0.81402 0.71824 0.61605 0.85867 0.86569 0.90152 0.07655 0.09494 0.13117 1.17432 0.81403 0.71910 0.63780 0.85382 0.87065 0.89645 0.08594 0.05954 0.14054 1.17435 0.81412 0.72897 0.66502 0.85198 0.88399 0.89034 0.12475 0.16867 0.16020 1.17428 0.81416 0.72283 0.64150 0.88738 0.89441 0.88335 0.12081 0.15100 0.14495 1.17440 0.81377 0.75284 0.44383 0.86493 0.90771 0.81164 0.04685 -0.13004 0.03944 1.17440 0.81382 0.75372 0.42143 0.87911 0.88316 0.82336 -0.03710 -0.10461 0.06909 1.17435 0.81419 0.73104 0.63318 0.91049 0.82620 0.88862 0.18256 0.10366 0.11378 1.17426 0.81427 0.72453 0.70537 0.91319 0.88954 0.89722 0.22159 0.19713 0.20016 1.17436 0.81402 0.74874 0.56182 0.87459 0.91709 0.82880 0.11661 0.17652 0.23696 1.17437 0.81404 0.74883 0.56376 0.87916 0.90945 0.83118 0.12047 0.17887 0.23101 1.17430 0.81430 0.73490 0.68500 0.87752 0.93974 0.85728 0.15838 0.22765 0.15501 1.17442 0.81414 0.75400 0.53063 0.87230 0.91295 0.81662 0.09496 0.12694 0.14295 1.17442 0.81416 0.75437 0.52767 0.88452 0.89353 0.82402 0.18039 -0.00153 0.18549 0.51769 0.25039 0.51450 0.24732 0.51603 0.26440 0.51738 0.26785 0.51044 0.28951 0.51297 0.27077 0.51381 0.30008 0.51024 0.29844 0.51696 0.27601 0.51114 0.26433 0.51110 0.26963 0.51130 0.27135 0.51673 0.24909 0.51671 0.24187 0.51345 0.26363 0.50872 0.30542 0.51353 0.26348 0.51643 0.26160 0.51640 0.26089 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.051949 -0.147344 -0.251147 -0.252174 -0.462386 -0.434661 0.274638 0.323608 -0.378066 -0.737247 -0.449501 -0.451160 -0.624059 -0.239912 -0.237038 0.231910 0.238187 0.219568 0.214772 0.200052 0.216255 0.186101 0.191317 0.207030 0.224531 0.219265 0.217356 0.234175 0.241418 0.222919 0.185864 0.222987 0.221973 0.222715 0.00000 -2.22662262e-02 1.01484933e-02 -1.35902424e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0566 0.0258 -0.3454 0.3510 -91.3925 -85.7580 -90.1090 0.9479 -0.4269 -2.6591 -2.3060 3.3285 -1.0225 0.9479 -0.4269 -2.6591 29.3493 -8.5096 7.8595 9.6482 -14.3806 -24.1404 3.3122 2.2156 3.1745 0.3300 -2593.4419 -1150.3767 -595.2822 -16.0218 -45.9311 -49.5873 -23.6351 -27.2258 -6.2694 -591.0874 -524.0210 -294.3568 -8.2850 -11.2573 -4.5829 0 -598.8038445 6.989E-9 4.082E-5 -1.7144673,2.4746855,-0.7602182,0.704728,-0.3173857,-1.9769658 C01 [X(C14H19N1)] -0.0222662 0.0101485 -0.1359024 @ 0.000079132 -0.000078094 -0.000151476 0.000057274 0.000015057 0.000024688 -0.000027394 0.000023638 0.000041336 0.000010099 0.000024324 -0.000025656 -0.000123388 -0.000108405 0.000066216 0.000027217 -0.000000621 -0.000026476 0.000039425 -0.000018520 -0.000012709 -0.000008106 -0.000020096 0.000027783 -0.000049359 0.000142808 -0.000074765 -0.000018761 -0.000033315 0.000006450 -0.000020365 0.000012268 0.000014097 -0.000008343 0.000023290 -0.000015780 0.000139964 0.000023000 0.000133659 0.000008408 -0.000034974 -0.000013306 0.000024141 -0.000003536 -0.000015419 -0.000051348 0.000006226 -0.000005228 0.000004660 -0.000016344 -0.000019608 0.000007786 -0.000007801 0.000026494 0.000038679 0.000038926 0.000001938 -0.000014551 0.000032600 -0.000006705 -0.000006142 -0.000012083 0.000016137 -0.000010299 -0.000010817 0.000006810 -0.000020342 0.000001272 0.000015645 0.000011980 -0.000017865 0.000012213 -0.000005500 -0.000004487 0.000004238 0.000012350 0.000001711 0.000013113 0.000010595 0.000000319 0.000014908 0.000003910 -0.000015441 -0.000012105 0.000005984 0.000000807 0.000003703 -0.000048449 0.000014990 -0.000023006 -0.000024341 0.000019229 0.000002849 -0.000044873 0.000010135 -0.000008583 -0.000000493 -0.000003363 -0.000014384 0.000000450 -0.000004834 -0.000007070 182.15649999999994 AuxInfo=1/0/N:10,13,15,14,12,11,6,9,5,4,8,7,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:34NCCCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s4s7;s1s6;s4;s7;s8;s1;s11;s12s14;s2;s3;s4;s5;s5;s6;s6;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000134729 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:10,13,15,14,12,11,6,9,5,4,8,7,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:34NCCCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s4s7;s1s6;s4;s7;s8;s1;s11;s12s14;s2;s3;s4;s5;s5;s6;s6;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3377.inp" -scrdir="/scratch/" chk=000134729-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 000134729 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 (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| 0.000169 0.000049 0.011208 0.003761 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.377844e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1013.4785677431 188 436 188 55 55 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 34 34 34 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 0 182.15649999999994 AuxInfo=1/0/N:10,13,15,14,12,11,6,9,5,4,8,7,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:34NCCCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s4s7;s1s6;s4;s7;s8;s1;s11;s12s14;s2;s3;s4;s5;s5;s6;s6;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.520294 0.000000 2.945144 1.567807 0.000000 3.865876 1.567985 2.477725 0.000000 1.482046 1.547856 2.573608 2.545744 0.000000 2.476819 2.606600 1.545015 3.871720 2.934352 0.000000 3.836467 2.411326 1.530242 2.425676 3.174492 2.632639 0.000000 4.287751 2.409892 2.416169 1.530643 3.169855 3.762979 1.420242 0.000000 1.484078 2.974030 2.567283 4.261825 2.434933 1.539240 3.313367 4.204237 0.000000 5.097970 2.601955 3.299358 1.551202 3.881724 4.783166 3.385261 2.553482 5.487913 0.000000 4.766544 3.782076 2.659944 3.760324 4.339592 3.251763 1.408501 2.454838 3.883798 4.626225 0.000000 5.485321 3.779871 3.753034 2.651944 4.334029 5.007801 2.456296 1.408101 5.341744 3.387355 2.849165 0.000000 1.476129 3.832914 4.373969 4.992484 2.450116 3.802490 5.069143 5.398487 2.456313 6.306373 5.871031 6.435114 0.000000 5.863250 4.770613 3.911079 4.334804 5.245572 4.633057 2.437405 2.818251 5.088025 5.133078 1.418158 2.457707 6.831402 0.000000 6.168665 4.770669 4.334230 3.907243 5.244462 5.355294 2.820913 2.436956 5.708055 4.628259 2.459104 1.418087 7.080545 1.415394 0.000000 2.862481 1.105281 2.215055 2.231077 2.171887 3.033289 3.355121 3.356916 3.519467 2.695861 4.713346 4.714726 4.148492 5.760113 5.761475 0.000000 3.845709 2.185866 1.112122 2.870610 3.493879 2.155269 2.142323 2.922052 3.484525 3.148078 3.113829 4.195598 5.314614 4.331308 4.763708 2.410133 0.000000 4.060087 2.215960 3.406536 1.109454 2.589772 4.641198 3.277080 2.190365 4.713498 2.169251 4.528150 2.930376 4.920863 4.923330 4.281064 2.790610 3.928337 0.000000 2.112349 2.175253 3.519349 2.891670 1.106902 3.937064 4.131089 3.849649 3.387416 4.057400 5.356200 4.918674 2.620337 6.165681 5.983000 2.418583 4.303406 2.579533 0.000000 2.152646 2.186973 2.917738 2.630848 1.122998 3.354134 2.957849 2.812535 2.703447 4.153679 3.935329 3.718026 2.773492 4.617204 4.528173 3.083653 3.950165 2.511140 1.794163 0.000000 2.742664 2.963855 2.169651 4.381773 3.388426 1.106340 3.536151 4.560512 2.154731 5.067029 4.242043 5.884508 4.047638 5.641423 6.332256 2.981289 2.368931 5.160799 4.213551 4.073255 0.000000 3.435433 3.550525 2.191032 4.609894 3.917101 1.107766 2.830976 4.176532 2.179506 5.461168 2.953310 5.257397 4.621846 4.345706 5.318872 4.041490 2.581116 5.444589 4.968006 4.138927 1.782824 0.000000 2.159422 3.358405 2.892781 4.326295 2.701036 2.194359 3.087812 3.943532 1.122119 5.694335 3.393318 4.858839 2.795246 4.414452 5.050438 4.152962 3.922121 4.694147 3.698874 2.481479 3.090049 2.497467 0.000000 2.114094 3.987735 3.515625 5.345072 3.386417 2.177076 4.316397 5.291884 1.106273 6.520748 4.712453 6.405297 2.624974 5.931212 6.674013 4.376129 4.296657 5.784581 4.208209 3.693816 2.445745 2.529268 1.795291 0.000000 5.328119 2.839184 3.044215 2.205507 4.323190 4.504560 3.245071 2.810539 5.488220 1.105767 4.370508 3.714566 6.670881 5.000903 4.730422 2.844798 2.545274 3.100558 4.683609 4.669603 4.704096 5.048150 5.766791 6.461946 0.000000 6.013442 3.560859 4.174845 2.204350 4.704108 5.702428 3.912849 2.831239 6.369171 1.105417 4.985268 3.193908 7.150810 5.198017 4.443345 3.772761 4.040471 2.528149 4.834729 4.778050 6.081038 6.293159 6.436640 7.435226 1.783907 0.000000 5.233596 2.895550 3.886408 2.201085 4.058643 5.232501 4.278795 3.513220 5.859093 1.105864 5.595023 4.394804 6.368725 6.187732 5.686582 2.597988 3.703691 2.505876 3.974428 4.532235 5.328499 6.037998 6.212172 6.834954 1.791097 1.789966 0.000000 4.928854 4.324296 2.957914 4.609564 4.821821 3.061517 2.184784 3.454096 3.781299 5.440105 1.096735 3.945874 6.018282 2.183351 3.450731 5.158936 3.320064 5.428592 5.901915 4.528989 3.998664 2.409927 3.352039 4.400311 5.050593 5.903486 6.348904 0.000000 6.105298 4.317160 4.597463 2.940915 4.807651 5.917173 3.454234 2.182973 6.168851 3.466531 3.946060 1.096905 6.958856 3.450925 2.185056 5.157744 5.000868 2.889343 5.178370 4.185701 6.737410 6.266513 5.709188 7.253683 4.015573 2.986837 4.367204 5.042760 0.000000 2.121073 4.631853 4.949100 5.923087 3.404771 4.059931 5.755648 6.271875 2.695320 7.182671 6.437790 7.343585 1.104960 7.481646 7.886393 4.845907 5.820487 5.950809 3.633011 3.780337 4.144645 4.757346 3.161062 2.386088 7.439264 8.081122 7.230860 6.408694 7.942156 0.000000 2.178426 4.256367 4.726225 5.175608 2.780970 4.245808 5.094555 5.353489 2.791437 6.620268 5.736207 6.194073 1.120449 6.520101 6.726298 4.795875 5.769374 4.999982 3.020281 2.635797 4.727044 4.926224 2.666203 3.028231 7.052041 7.347579 6.806238 5.933984 6.693292 1.800088 0.000000 2.120858 4.086410 4.949357 5.146630 2.690880 4.588066 5.697393 5.807937 3.409514 6.363894 6.648497 6.839448 1.104976 7.562320 7.647691 4.220787 5.821184 4.900692 2.381884 3.141455 4.708372 5.513441 3.801010 3.636515 6.848130 7.192193 6.254829 6.902755 7.219271 1.788915 1.799455 0.000000 6.702030 5.802480 4.827963 5.429890 6.213811 5.353045 3.432152 3.914441 5.780340 6.194168 2.182235 3.447917 7.601910 1.096224 2.177671 6.784636 5.204398 6.006462 7.164507 5.551328 6.362490 4.878740 5.033035 6.504795 5.999203 6.221183 7.258808 2.511936 4.352049 8.171030 7.223980 8.402984 0.000000 7.169254 5.802082 5.429034 4.821966 6.211161 6.434409 3.917020 3.432066 6.725539 5.446063 3.449135 2.182833 7.993413 2.178047 1.096148 6.786333 5.834350 5.061736 6.884224 5.418914 7.422833 6.357994 5.996585 7.671325 5.598541 5.083863 6.494044 4.351124 2.515532 8.816920 7.549236 8.537121 2.502094 0.000000 C14H19N 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 0 182.15649999999994 AuxInfo=1/0/N:10,13,15,14,12,11,6,9,5,4,8,7,3,2,1/CRV:3.3,4.3,5.3,6.3,11.3,12.3/rA:34NCCCCCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s4s7;s1s6;s4;s7;s8;s1;s11;s12s14;s2;s3;s4;s5;s5;s6;s6;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9429145 0.4657777 0.3907499 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= 41413 LenC2= 7834 LenP2D= 26569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.31D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 186 186 186 187 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -598.541289129034 -598.630659801685 -0.089370672651 -598.797066935826 -0.166407134141 -598.796756905852 0.000310029974 -598.803453831384 -0.006696925532 -598.803773592436 -0.000319761052 -598.803798724581 -0.000025132144 -598.803800262575 -0.000001537995 -598.803861704363 -0.000061441788 -598.803862725191 -0.000001020828 -598.803862676771 0.000000048420 -598.803862748830 -0.000000072058 -598.803862751860 -0.000000003031 -598.803862752418 -0.000000000558 -598.803862752447 -0.000000000028 -598.803862752437 0.000000000010 -598.803862752 16 5.955707619371e+02 -3.416700437140e+03 1.208847244707e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327023. IVT= 127222 IEndB= 127222 NGot= 939524096 MDV= 781572614 LenX= 781572614 LenY= 781536829 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= 17766 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209709. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.32D-15 1.00D-09 XBig12= 2.21D+02 6.20D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.32D-15 1.00D-09 XBig12= 4.31D+01 1.36D+00. 102 vectors produced by pass 2 Test12= 7.32D-15 1.00D-09 XBig12= 1.31D-01 3.32D-02. 102 vectors produced by pass 3 Test12= 7.32D-15 1.00D-09 XBig12= 2.88D-05 4.26D-04. 49 vectors produced by pass 4 Test12= 7.32D-15 1.00D-09 XBig12= 4.56D-09 6.96D-06. 3 vectors produced by pass 5 Test12= 7.32D-15 1.00D-09 XBig12= 3.10D-13 3.47D-08. 1 vectors produced by pass 6 Test12= 7.32D-15 1.00D-09 XBig12= 4.19D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 461 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.097 -7.589 154.646 -15.531 -7.177 121.529 260.824 -21.634 283.210 -49.777 -26.183 220.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2277.500S 2017-07-11T15:39:35.000+02:00 -13.98025 -9.90898 -9.90803 -9.90380 -9.90277 -9.90042 -9.89920 -9.89918 -9.89885 -9.89841 -9.89764 -9.89751 -9.89497 -9.88805 -9.88260 -0.83425 -0.78748 -0.73685 -0.70212 -0.66738 -0.65920 -0.64762 -0.61514 -0.57786 -0.56301 -0.53359 -0.52074 -0.50124 -0.47806 -0.43579 -0.43213 -0.41320 -0.40897 -0.40055 -0.39109 -0.38227 -0.37197 -0.36421 -0.35688 -0.34948 -0.33897 -0.33358 -0.32864 -0.31826 -0.31080 -0.30550 -0.30192 -0.28355 -0.28048 -0.27127 -0.26589 -0.25908 -0.21633 -0.20430 -0.15513 -0.03192 -0.02695 0.08099 0.08474 0.09410 0.10149 0.10385 0.10968 0.11496 0.11704 0.12956 0.13284 0.14118 0.14241 0.14888 0.15037 0.15749 0.16148 0.16769 0.17282 0.17445 0.18132 0.18921 0.19344 0.19593 0.19718 0.20505 0.21670 0.22765 0.23292 0.23669 0.24342 0.25052 0.25349 0.26739 0.26890 0.27241 0.28466 0.29554 0.30136 0.30849 0.31903 0.33139 0.34088 0.34791 0.34885 0.36402 0.36534 0.37264 0.37996 0.38214 0.38650 0.39398 0.40269 0.40831 0.41796 0.42898 0.43355 0.45510 0.46118 0.47043 0.47426 0.48340 0.50223 0.50826 0.51476 0.52302 0.53841 0.54690 0.56763 0.57582 0.59113 0.60874 0.63287 0.63698 0.64632 0.69267 0.71480 0.72322 0.75902 0.77978 0.79370 0.81791 0.85802 0.86653 0.89358 0.92949 0.93860 0.94797 0.96096 0.98094 0.98737 1.01045 1.03347 1.04090 1.05273 1.06124 1.06961 1.08478 1.09993 1.11556 1.13468 1.14551 1.15062 1.16162 1.16912 1.19381 1.22109 1.23794 1.26329 1.27816 1.31587 1.32829 1.40365 1.48137 1.49299 1.52856 1.56712 22.34069 22.50736 22.55416 22.58752 22.59431 22.59893 22.63483 22.64900 22.68904 22.70128 22.70889 22.71187 22.73139 22.80972 31.55435 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.052006 -0.147295 -0.251106 -0.252248 -0.462420 -0.434707 0.274835 0.323648 -0.378051 -0.737218 -0.449626 -0.451204 -0.624081 -0.239905 -0.237020 0.231895 0.238144 0.219571 0.214764 0.200057 0.216269 0.186102 0.191315 0.207031 0.224544 0.219266 0.217351 0.234198 0.241418 0.222930 0.185874 0.222997 0.221975 0.222705 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 N C C C C C C C C C C C C C C -0.052006 0.084600 -0.012962 -0.032677 -0.047599 -0.032336 0.274835 0.323648 0.020296 -0.076056 -0.215429 -0.209786 0.007720 -0.017930 -0.014316 0.00000 -2.51128787e-02 1.04470271e-02 -1.35481086e-01 1.66096919e+02 -7.58870114e+00 1.54646135e+02 -1.55311291e+01 -7.17728976e+00 1.21529146e+02 -10.3929 -4.1953 0.0002 0.0003 0.0007 7.5793 58.6492 104.4464 121.5981 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.6434 104.4123 121.5853 144.4037 163.1745 205.4658 222.8704 238.5141 264.8801 273.7333 337.2098 353.6073 384.7027 422.7434 430.0580 466.6664 512.9820 522.3837 542.0429 566.3386 639.7004 683.9458 716.2914 760.5030 764.6716 783.7329 803.4227 833.8385 878.0111 908.6582 928.4249 943.8225 948.8894 983.5201 995.3580 1011.0313 1021.9460 1034.2926 1045.4192 1053.9814 1071.9286 1087.2015 1095.7687 1116.0594 1135.6747 1147.1376 1151.5623 1169.4388 1174.8330 1197.3831 1208.0044 1231.5632 1240.8461 1269.0626 1277.6897 1296.4004 1302.0292 1308.1307 1314.7588 1336.2226 1353.6740 1363.2030 1374.1116 1383.9844 1389.3683 1429.7248 1444.1895 1455.5563 1460.5926 1463.4313 1467.9135 1470.8926 1476.5877 1480.3041 1482.2041 1593.8997 1614.5380 2824.8366 2835.6786 2856.8579 2936.7999 2973.2983 2975.2365 2988.9797 3008.1514 3015.9828 3023.4901 3032.9998 3045.3886 3070.9859 3072.9824 3074.8436 3113.0843 3119.0477 3134.2375 3155.3626 3.7212 3.2063 2.7346 3.1222 2.7785 1.1179 2.2589 1.2154 2.1679 3.0703 2.9776 2.4988 2.2941 2.9045 3.8155 3.0549 3.8652 3.1773 3.5986 3.6044 3.4601 2.9822 4.1723 1.4203 2.6161 2.8439 2.7954 2.5229 1.3764 2.4556 2.4264 1.3987 1.9808 1.3177 1.9217 1.7044 2.2437 1.8203 1.9849 2.0209 2.2753 2.0346 1.6894 1.3089 2.0969 2.5085 1.6416 1.0754 1.6443 1.3809 1.6240 1.5242 1.7973 1.5887 1.5242 1.6610 1.4315 1.5299 1.7372 1.3901 1.3768 1.4367 1.4391 1.2650 4.4636 1.1741 2.3056 1.0927 1.0818 1.0622 2.1051 1.0853 1.1517 1.0969 1.0654 6.9359 6.9877 1.0703 1.0681 1.0586 1.0813 1.0450 1.0736 1.0622 1.0860 1.0725 1.0873 1.0890 1.1011 1.1001 1.0996 1.1010 1.0853 1.0892 1.0938 1.1001 0.0075 0.0206 0.0238 0.0384 0.0436 0.0278 0.0661 0.0407 0.0896 0.1355 0.1995 0.1841 0.2000 0.3058 0.4158 0.3920 0.5993 0.5108 0.6229 0.6811 0.8342 0.8219 1.2613 0.4840 0.9013 1.0292 1.0631 1.0335 0.6252 1.1946 1.2323 0.7341 1.0508 0.7510 1.1217 1.0265 1.3806 1.1473 1.2781 1.3227 1.5403 1.4169 1.1952 0.9606 1.5934 1.9449 1.2826 0.8665 1.3372 1.1664 1.3963 1.3621 1.6304 1.5075 1.4660 1.6448 1.4299 1.5425 1.7693 1.4623 1.4865 1.5731 1.6009 1.4275 5.0766 1.4140 2.8333 1.3640 1.3597 1.3404 2.6726 1.3834 1.4794 1.4162 1.3790 10.3818 10.7321 5.0319 5.0601 5.0907 5.4946 5.4433 5.5995 5.5911 5.7899 5.7477 5.8562 5.9025 6.0168 6.1126 6.1179 6.1331 6.1972 6.2431 6.3304 6.4533 0.1796 0.1257 0.3997 2.9132 0.9022 0.0847 0.3611 0.5174 1.3090 1.4920 2.0370 2.3191 3.9049 3.7628 1.0725 2.0717 0.9224 5.2880 0.7343 2.5829 0.5821 4.9327 2.3017 63.5461 2.1059 3.3408 13.7501 6.8155 0.1167 3.1058 2.3956 2.5402 1.6073 0.2324 12.8446 1.6994 6.2303 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