Gaussian 09 GINC-KIMIK2030 CBGUSER 000284857 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:12,10,8,9,6,7,4,5,11,13,3,2,1/E:(3,4)(5,6)(7,8)/rA:36ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6;s7;s8s9;s2;s2;s1s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28180.inp" -scrdir="/scratch/" chk=000284857.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284857 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 16 14 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 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 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 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 36 3 11 12 4 5 14 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 10 25 26 27 28 13 29 30 31 32 33 34 35 1.4358 0.9743 1.5128 1.4988 1.4936 1.5455 1.5478 1.1244 1.5332 1.1117 1.1074 1.535 1.1134 1.1091 1.5366 1.1078 1.1101 1.5367 1.1081 1.1074 1.5362 1.1065 1.1129 1.5366 1.1077 1.1085 1.1075 1.1073 1.5394 1.1085 1.1149 1.1028 1.0997 1.1013 1.1064 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 13 3 3 11 2 2 2 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 2 2 2 13 13 29 2 2 2 31 31 32 1 1 1 11 11 34 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 36 11 12 12 4 5 14 5 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33 11 34 35 34 35 35 110.8029 112.1771 112.4818 109.5222 111.4475 108.0751 110.3525 112.0515 106.7331 108.1386 116.3418 107.673 109.3603 109.0165 108.749 105.117 113.7776 108.5458 109.2746 110.2292 109.4678 105.186 115.3975 108.3173 109.1404 109.1132 108.2216 106.2734 113.6321 108.9752 110.6292 108.49 109.4526 105.3031 114.8212 108.5974 108.4651 109.5015 109.5004 105.5422 114.5627 109.5064 108.6325 109.5367 108.6987 105.5063 113.4559 109.1728 110.1777 108.5736 109.702 105.4326 106.7385 113.6895 111.7868 110.61 108.5997 105.3743 108.929 114.7665 109.4974 108.4431 106.4943 108.389 109.7106 103.1385 109.72 111.8151 112.6175 109.4159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 11 11 11 12 12 12 3 3 3 12 12 12 3 3 3 11 11 11 2 2 2 5 5 5 14 14 14 2 2 2 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 2 2 2 29 29 29 30 30 30 1 1 1 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 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 3 3 3 3 3 3 11 11 11 11 11 11 12 12 12 12 12 12 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 34 35 4 5 14 4 5 14 13 29 30 13 29 30 31 32 33 31 32 33 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 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 1 34 35 1 34 35 1 34 35 66.6522 -174.0745 -57.5685 -175.5563 60.9032 -57.1539 -51.5529 -175.0933 66.8496 -136.7455 101.0221 -18.1321 97.6172 -24.6152 -143.7694 67.5569 -54.2154 -176.3498 -166.981 71.2467 -50.8876 -58.4876 178.8719 65.1642 62.7635 -59.877 -173.5847 -179.0383 58.3212 -55.3865 174.2536 51.1362 -63.0704 51.0791 -72.0382 173.7552 -66.281 170.6016 56.395 -68.5317 168.8533 53.5538 53.4038 -69.2112 175.4894 167.5013 44.8863 -70.4132 -109.474 129.4273 14.1085 12.719 -108.3797 136.3015 127.956 6.8574 -108.4615 -43.4507 -166.3867 79.3824 78.7395 -44.1966 -158.4274 -166.0271 71.0369 -43.1939 68.1004 -55.4024 -170.1582 -170.5297 65.9675 -48.7882 -56.1209 -179.6237 65.6206 105.0831 -133.6871 -18.3509 -132.4672 -11.2375 104.0988 -17.1921 104.0377 -140.6261 -68.6142 169.8204 55.0799 54.8724 -66.693 178.5665 169.6805 48.1151 -66.6254 177.7742 63.9782 -59.7091 -58.0767 -171.8727 64.44 57.1007 -56.6953 179.6174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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= 7750 NPrTT= 38017 LenC2= 7364 LenP2D= 24757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.93D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00241 0.00330 0.00355 0.00399 0.00430 0.00610 0.00671 0.00815 0.01093 0.01777 0.01913 0.02268 0.03178 0.03284 0.03484 0.03684 0.04093 0.04150 0.04462 0.04532 0.04633 0.04674 0.04710 0.04804 0.04863 0.05341 0.05412 0.05599 0.05700 0.05892 0.06824 0.06927 0.07053 0.07198 0.07429 0.08491 0.08754 0.08802 0.08929 0.08980 0.09106 0.09125 0.09180 0.09280 0.11814 0.12386 0.12621 0.12671 0.12824 0.13230 0.13829 0.14589 0.15645 0.15780 0.15874 0.15998 0.16201 0.17328 0.18613 0.20444 0.21444 0.21859 0.22909 0.24523 0.26588 0.27285 0.27508 0.28241 0.28561 0.28680 0.28947 0.29109 0.29617 0.30533 0.31041 0.31220 0.32220 0.32322 0.32396 0.32468 0.32687 0.32709 0.32747 0.32770 0.32800 0.32843 0.32848 0.32868 0.32885 0.32890 0.32952 0.33005 0.33111 0.33344 0.33460 0.33551 0.33569 0.36476 0.40099 0.42420 0.52154 RFO step: Lambda=-5.40195457D-08. 1 2 3 0.00216820 0.00000274 0.00000000 0.00000251 0.00000149 0.00000149 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 A70 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 2.78478 1.87275 2.84238 2.80488 2.80049 2.93566 2.94941 2.12739 2.92164 2.08920 2.09312 2.94432 2.09125 2.09083 2.93285 2.09782 2.09220 2.93478 2.09480 2.09504 2.94029 2.09458 2.09074 2.93264 2.09852 2.09783 2.09498 2.09690 2.91968 2.12292 2.07778 2.08308 2.11565 2.08487 2.08007 2.09778 1.89667 2.02573 1.96414 1.92878 1.92257 1.94204 1.90835 1.98965 1.83846 1.85737 2.04981 1.88064 1.89313 1.91116 1.88909 1.82730 2.03249 1.90041 1.88360 1.91311 1.87198 1.85382 2.03590 1.87051 1.90581 1.88532 1.89443 1.86464 2.02607 1.88318 1.92801 1.85845 1.91902 1.83793 2.00994 1.87165 1.91826 1.90560 1.90792 1.84281 2.06930 1.88450 1.87822 1.88639 1.88353 1.85059 2.01449 1.90067 1.91518 1.86456 1.91625 1.84439 1.95045 1.95263 1.92723 1.90460 1.86480 1.85987 1.94090 1.96652 1.91294 1.88798 1.87020 1.88187 1.94240 1.83311 1.93070 1.91768 1.94562 1.89034 1.05296 3.12719 -1.12005 3.07047 0.84638 -1.20029 -0.96641 3.09269 1.04601 -2.61678 1.52475 -0.54362 1.40299 -0.73866 -2.80703 1.18575 -0.93735 -3.03279 -2.80159 1.35850 -0.73694 -0.97133 -3.13803 1.17614 1.22609 -0.94061 -2.90962 -3.02742 1.08906 -0.87995 2.87165 0.69864 -1.30653 0.68451 -1.48850 2.78951 -1.33412 2.77606 0.77088 -1.16613 3.00249 0.98878 0.98514 -1.12942 3.14006 2.96752 0.85297 -1.16075 -1.76165 2.43858 0.43805 0.40486 -1.67810 2.60456 2.41035 0.32739 -1.67314 -0.79910 -2.92360 1.36463 1.30763 -0.81688 -2.81183 -2.95985 1.19883 -0.79612 1.17904 -0.97186 -2.96249 -3.00779 1.12449 -0.86614 -1.02519 3.10709 1.11647 1.73420 -2.45273 -0.44163 -2.44293 -0.34667 1.66443 -0.43496 1.66129 -2.61079 -1.13156 3.03574 1.04372 1.01841 -1.09748 -3.08950 3.01263 0.89675 -1.09528 -3.12822 1.13210 -0.96365 -0.95942 -2.98227 1.20516 1.04509 -0.97777 -3.07352 0.00002 0.00000 0.00001 0.00003 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00007 0.00009 -0.00005 -0.00005 0.00004 0.00001 0.00005 -0.00001 -0.00002 0.00001 -0.00004 -0.00004 0.00007 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00010 0.00004 -0.00004 0.00003 0.00004 0.00000 0.00001 0.00007 -0.00019 0.00055 -0.00024 0.00025 -0.00016 0.00008 -0.00022 0.00001 0.00005 0.00016 -0.00007 0.00003 -0.00013 0.00002 -0.00004 -0.00016 -0.00001 0.00010 0.00011 0.00008 -0.00012 0.00013 -0.00008 0.00008 -0.00003 -0.00004 -0.00007 -0.00011 0.00011 -0.00002 0.00003 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-0.00006 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00004 0.00010 0.00007 -0.00014 -0.00006 0.00116 0.00126 0.00126 0.00040 0.00044 0.00040 0.00050 0.00054 0.00050 -0.00030 -0.00029 -0.00025 -0.00034 -0.00033 -0.00029 0.00003 0.00006 0.00004 0.00015 0.00018 0.00017 -0.00005 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00022 0.00026 0.00024 0.00020 0.00024 0.00022 0.00022 0.00026 0.00024 -0.00045 -0.00048 -0.00051 -0.00051 -0.00054 -0.00057 -0.00045 -0.00048 -0.00051 0.00013 0.00015 0.00022 -0.00002 0.00001 0.00008 0.00009 0.00012 0.00019 0.00046 0.00044 0.00050 0.00052 0.00050 0.00056 0.00059 0.00057 0.00063 -0.00032 -0.00028 -0.00022 -0.00032 -0.00028 -0.00023 -0.00036 -0.00032 -0.00027 -0.00028 -0.00035 -0.00036 -0.00025 -0.00032 -0.00033 -0.00040 -0.00047 -0.00048 0.00017 0.00024 0.00024 0.00014 0.00021 0.00021 0.00007 0.00014 0.00014 0.00009 0.00000 0.00012 0.00013 0.00004 0.00016 0.00003 -0.00006 0.00006 0.00009 -0.00002 -0.00002 0.00015 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00011 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00004 -0.00011 0.00001 0.00000 0.00002 0.00004 -0.00001 0.00001 0.00009 -0.00009 0.00049 -0.00020 0.00029 -0.00014 0.00006 -0.00029 0.00000 0.00010 0.00008 -0.00010 0.00005 -0.00008 0.00007 -0.00003 -0.00013 -0.00016 0.00012 0.00016 0.00007 -0.00005 0.00017 -0.00005 -0.00004 -0.00005 -0.00004 -0.00001 -0.00002 0.00010 -0.00007 -0.00003 0.00005 -0.00001 0.00015 -0.00007 0.00011 -0.00008 -0.00006 -0.00008 0.00012 -0.00006 0.00003 -0.00008 -0.00002 -0.00001 0.00004 -0.00005 0.00002 -0.00006 0.00004 0.00000 -0.00011 -0.00015 0.00019 0.00000 0.00017 -0.00009 0.00012 0.00009 -0.00011 -0.00001 -0.00008 -0.00003 0.00007 -0.00001 0.00016 0.00004 -0.00021 -0.00005 0.00219 0.00227 0.00229 0.00241 0.00267 0.00260 0.00251 0.00277 0.00270 0.00180 0.00198 0.00207 0.00136 0.00155 0.00163 -0.00033 -0.00047 -0.00042 -0.00020 -0.00035 -0.00029 -0.00074 -0.00061 -0.00055 -0.00092 -0.00078 -0.00072 -0.00095 -0.00082 -0.00076 0.00147 0.00149 0.00157 0.00142 0.00144 0.00152 0.00151 0.00154 0.00161 -0.00066 -0.00067 -0.00062 -0.00080 -0.00081 -0.00076 -0.00084 -0.00086 -0.00080 -0.00058 -0.00060 -0.00060 -0.00077 -0.00079 -0.00079 -0.00070 -0.00072 -0.00072 0.00085 0.00089 0.00098 0.00087 0.00091 0.00099 0.00081 0.00085 0.00094 -0.00051 -0.00044 -0.00041 -0.00042 -0.00035 -0.00032 -0.00043 -0.00036 -0.00033 -0.00043 -0.00052 -0.00054 -0.00047 -0.00056 -0.00058 -0.00064 -0.00073 -0.00075 0.00021 0.00030 0.00031 0.00015 0.00024 0.00025 0.00009 0.00017 0.00019 0.00020 0.00014 0.00031 -0.00007 -0.00012 0.00004 -0.00008 -0.00013 0.00003 2.78486 1.87273 2.84235 2.80503 2.80047 2.93568 2.94941 2.12738 2.92166 2.08919 2.09312 2.94432 2.09122 2.09081 2.93296 2.09781 2.09219 2.93476 2.09481 2.09505 2.94027 2.09459 2.09077 2.93265 2.09853 2.09784 2.09499 2.09689 2.91964 2.12281 2.07779 2.08308 2.11566 2.08490 2.08006 2.09779 1.89677 2.02564 1.96463 1.92858 1.92287 1.94190 1.90841 1.98936 1.83846 1.85747 2.04989 1.88055 1.89318 1.91108 1.88916 1.82727 2.03235 1.90025 1.88372 1.91326 1.87206 1.85378 2.03607 1.87047 1.90577 1.88527 1.89440 1.86463 2.02605 1.88328 1.92794 1.85843 1.91907 1.83792 2.01009 1.87158 1.91837 1.90552 1.90786 1.84273 2.06942 1.88444 1.87825 1.88631 1.88351 1.85058 2.01453 1.90062 1.91520 1.86451 1.91629 1.84439 1.95034 1.95248 1.92742 1.90460 1.86497 1.85978 1.94102 1.96661 1.91282 1.88797 1.87013 1.88184 1.94247 1.83310 1.93086 1.91772 1.94541 1.89030 1.05515 3.12946 -1.11776 3.07288 0.84905 -1.19769 -0.96390 3.09546 1.04872 -2.61499 1.52673 -0.54156 1.40435 -0.73711 -2.80540 1.18542 -0.93782 -3.03321 -2.80179 1.35816 -0.73723 -0.97207 -3.13864 1.17560 1.22518 -0.94139 -2.91034 -3.02837 1.08824 -0.88071 2.87311 0.70013 -1.30497 0.68592 -1.48706 2.79103 -1.33261 2.77760 0.77250 -1.16679 3.00182 0.98816 0.98434 -1.13023 3.13930 2.96668 0.85211 -1.16155 -1.76223 2.43798 0.43745 0.40409 -1.67889 2.60377 2.40965 0.32667 -1.67386 -0.79825 -2.92270 1.36561 1.30849 -0.81596 -2.81084 -2.95904 1.19969 -0.79519 1.17853 -0.97230 -2.96290 -3.00821 1.12414 -0.86646 -1.02561 3.10673 1.11613 1.73377 -2.45325 -0.44217 -2.44340 -0.34723 1.66385 -0.43561 1.66056 -2.61154 -1.13135 3.03604 1.04403 1.01856 -1.09724 -3.08925 3.01272 0.89692 -1.09509 -3.12803 1.13225 -0.96334 -0.95949 -2.98240 1.20520 1.04501 -0.97790 -3.07349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.009611 0.002168 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.379905e-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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 36 3 11 12 4 5 14 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 10 25 26 27 28 13 29 30 31 32 33 34 35 1.4736 0.991 1.5041 1.4843 1.482 1.5535 1.5608 1.1258 1.5461 1.1056 1.1076 1.5581 1.1066 1.1064 1.552 1.1101 1.1071 1.553 1.1085 1.1086 1.5559 1.1084 1.1064 1.5519 1.1105 1.1101 1.1086 1.1096 1.545 1.1234 1.0995 1.1023 1.1196 1.1033 1.1007 1.1101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 13 3 3 11 2 2 2 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 2 2 2 13 13 29 2 2 2 31 31 32 1 1 1 11 11 34 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 36 11 12 12 4 5 14 5 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33 11 34 35 34 35 35 108.6713 116.066 112.537 110.5107 110.1553 111.2708 109.3405 113.9984 105.3362 106.4197 117.4456 107.7528 108.4683 109.5017 108.2369 104.6965 116.453 108.8857 107.9221 109.6131 107.2567 106.2162 116.6488 107.1725 109.1948 108.0208 108.5431 106.8361 116.0854 107.8985 110.4671 106.4815 109.9519 105.3058 115.161 107.2374 109.9082 109.1827 109.3158 105.5854 118.5622 107.9739 107.6141 108.0819 107.9183 106.0311 115.4218 108.9004 109.7318 106.8317 109.7928 105.6758 111.7528 111.8775 110.4223 109.1253 106.8451 106.5626 111.2053 112.673 109.6032 108.1734 107.1548 107.8232 111.2912 105.0296 110.6207 109.875 111.4758 108.3086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 11 11 11 12 12 12 3 3 3 12 12 12 3 3 3 11 11 11 2 2 2 5 5 5 14 14 14 2 2 2 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 2 2 2 29 29 29 30 30 1 1 1 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 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 3 3 3 3 3 3 11 11 11 11 11 11 12 12 12 12 12 12 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 34 35 4 5 14 4 5 14 13 29 30 13 29 30 31 32 33 31 32 33 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 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 1 34 35 1 34 35 1 34 60.3301 179.1746 -64.174 175.925 48.4942 -68.7714 -55.3714 177.1978 59.9322 -149.9306 87.3618 -31.1474 80.3856 -42.322 -160.8312 67.9384 -53.7061 -173.7661 -160.5191 77.8365 -42.2235 -55.653 -179.7959 67.3881 70.2499 -53.893 -166.709 -173.4586 62.3985 -50.4175 164.5333 40.0292 -74.8587 39.2194 -85.2847 159.8273 -76.4395 159.0564 44.1684 -66.8146 172.0302 56.6529 56.4444 -64.7108 179.9119 170.0266 48.8714 -66.5059 -100.9352 139.7201 25.0983 23.1968 -96.1478 149.2303 138.1028 18.7581 -95.8637 -45.7848 -167.5098 78.1877 74.9214 -46.8035 -161.1061 -169.5871 68.688 -45.6146 67.5541 -55.6837 -169.7383 -172.3336 64.4287 -49.626 -58.7389 178.0234 63.9687 99.3624 -140.5309 -25.3035 -139.9695 -19.8629 95.3646 -24.9215 95.1851 -149.5874 -64.8335 173.9352 59.8006 58.3505 -62.8807 -177.0153 172.6111 51.3799 -62.7547 -179.234 64.8648 -55.213 -54.9706 -170.8718 69.0504 59.8791 -56.0221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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 1.13229 0.85956 0.94350 0.88984 1.05253 1.16932 1.24108 0.26071 0.42588 0.45335 1.15952 0.83074 0.83431 0.81380 0.89655 0.88639 1.18898 0.09357 0.03323 0.40183 1.17445 0.81406 0.73284 0.57242 0.80459 0.87306 0.88184 0.03174 0.03155 0.12225 1.17427 0.81415 0.72009 0.65831 0.89124 0.89173 0.88445 0.16526 0.11811 0.13850 1.17428 0.81410 0.72294 0.63386 0.88262 0.87756 0.90529 0.09400 0.14799 0.16933 1.17428 0.81423 0.72448 0.61378 0.91059 0.88566 0.86630 0.15435 0.17758 0.08727 1.17428 0.81421 0.72294 0.62448 0.86277 0.91593 0.88528 0.07545 0.17799 0.14511 1.17428 0.81420 0.72455 0.61657 0.88483 0.89177 0.88494 0.13139 0.11508 0.17156 1.17431 0.81423 0.72624 0.60862 0.89046 0.87286 0.89040 0.16439 0.12709 0.16851 1.17429 0.81424 0.72496 0.61726 0.88948 0.86746 0.90546 0.16147 0.07159 0.14796 1.17436 0.81413 0.73575 0.63164 0.84979 0.88617 0.89296 0.10739 0.14693 0.11154 1.17428 0.81428 0.73481 0.70054 0.93204 0.82839 0.92164 0.22626 0.12491 0.22148 1.17445 0.81417 0.75223 0.58333 0.81007 0.85063 0.91958 0.15057 0.16699 0.12795 0.51474 0.28911 0.51449 0.27938 0.51684 0.26938 0.51242 0.27153 0.51938 0.27799 0.51606 0.29005 0.51208 0.27333 0.51638 0.28447 0.51618 0.29056 0.51773 0.27233 0.51633 0.28166 0.51520 0.27787 0.51643 0.28043 0.51668 0.28394 0.51627 0.28977 0.51671 0.28819 0.51203 0.26572 0.51604 0.23874 0.51634 0.28008 0.51600 0.26445 0.51486 0.25236 0.51976 0.28969 0.49884 0.17063 0.1601 -1.5642 -1.9578 2.5111 -79.9849 -85.7871 -84.5183 6.9097 6.8096 -1.8827 3.4452 -2.3570 -1.0882 6.9097 6.8096 -1.8827 -39.4762 -10.8853 7.8402 11.0315 -26.7552 -25.6410 5.0650 -3.1374 -3.5606 11.8436 -2608.5063 -922.7805 -485.3453 84.5481 102.0458 35.8376 -44.9522 -14.9676 -34.7081 -685.4694 -587.7937 -239.5328 -70.1727 13.9903 13.0771 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 0 162.12379999999996 AuxInfo=1/0/N:12,10,8,9,6,7,4,5,11,13,3,2,1/E:(3,4)(5,6)(7,8)/rA:36ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6;s7;s8s9;s2;s2;s1s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.806462 0.000000 4.977066 1.504120 0.000000 6.256538 2.507179 1.553486 0.000000 5.034714 2.530144 1.560758 2.611805 0.000000 6.522754 3.072910 2.649084 1.546066 3.317887 0.000000 6.549103 3.939796 2.651426 3.037304 1.558066 3.699963 0.000000 6.797636 3.861711 3.327129 2.636560 3.254597 1.551996 3.313683 0.000000 7.340468 4.759294 3.641276 3.548905 2.639579 3.589459 1.553018 2.627238 0.000000 7.750592 4.768804 3.788618 3.103073 3.352682 2.623548 2.669234 1.555936 1.551884 0.000000 2.492427 1.484278 2.535239 3.876631 2.955509 4.453269 4.503314 4.971898 5.466023 5.794084 0.000000 4.431875 1.481953 2.483395 2.920657 3.863490 3.498092 5.122584 4.692584 5.930690 5.692877 2.437353 0.000000 1.473640 2.507982 3.824541 4.944833 4.120318 5.115178 5.665627 5.508542 6.370482 6.571962 1.545030 3.155453 0.000000 5.339343 2.156689 1.125768 2.146104 2.167178 3.548839 3.004347 4.328961 4.269036 4.565281 2.876985 2.742767 4.352488 0.000000 7.097980 3.446506 2.164008 1.105559 2.783828 2.180322 2.616335 2.868917 3.102425 2.745461 4.683756 3.931672 5.863724 2.452927 0.000000 6.589857 2.797485 2.174932 1.107631 3.535490 2.165407 4.022186 3.550649 4.616540 4.080694 4.202551 2.619773 5.261926 2.382889 1.752268 0.000000 4.663027 2.624452 2.186036 3.061477 1.106643 3.259455 2.193116 2.880136 2.680289 3.266674 2.942296 4.063208 3.727107 3.062578 3.416413 4.042608 0.000000 4.645808 2.879115 2.173227 3.513329 1.106420 4.363037 2.162063 4.339556 3.443343 4.384405 2.771876 4.203300 4.018293 2.359970 3.669978 4.288491 1.769941 0.000000 7.539896 4.017718 3.553741 2.153177 4.309983 1.110121 4.464770 2.169577 4.212023 2.976952 5.455705 4.148717 6.104553 4.289227 2.509430 2.386263 4.331325 5.359703 0.000000 5.901960 2.720737 2.881914 2.177533 3.693138 1.107145 4.431547 2.174248 4.409241 3.546168 4.057060 2.976310 4.446544 3.838033 3.090813 2.532916 3.448154 4.632167 1.780477 0.000000 6.787576 4.674664 3.470343 4.084389 2.172098 4.794199 1.108522 4.312089 2.148840 3.559348 4.948489 5.922178 6.114184 3.631761 3.638791 5.018413 2.754782 2.253400 5.572110 5.476115 0.000000 7.171376 4.187844 2.716163 2.798730 2.205598 3.752358 1.108645 3.693070 2.194536 2.935321 4.922443 5.128636 6.225290 2.763080 2.066524 3.606271 3.065207 2.755055 4.323910 4.605531 1.762594 0.000000 7.448966 4.698233 4.350691 3.537158 4.333030 2.157956 4.366015 1.108404 3.463607 2.186972 5.811957 5.385608 6.140585 5.366335 3.792037 4.298135 3.841641 5.401184 2.377146 2.529625 5.326033 4.734551 0.000000 5.950990 3.513043 3.211952 3.046123 2.849037 2.191378 3.220445 1.106373 2.664310 2.187194 4.366278 4.579167 4.753606 4.295857 3.437000 4.023235 2.145305 3.828511 3.072011 2.420440 4.084946 3.880988 1.763966 0.000000 6.988105 4.927898 4.064611 4.210290 2.840394 4.045721 2.170119 2.847621 1.110488 2.170553 5.428125 6.230794 6.126071 4.811039 3.988181 5.315309 2.488167 3.517060 4.789380 4.666509 2.482201 3.094033 3.551984 2.493328 0.000000 8.339542 5.787286 4.566068 4.396581 3.552088 4.508995 2.165096 3.548964 1.110123 2.168128 6.466048 6.922692 7.426865 5.035636 3.736434 5.399129 3.712505 4.207831 4.972902 5.412208 2.376440 2.525496 4.251583 3.706609 1.773821 0.000000 8.565185 5.771733 4.873973 4.160530 4.339250 3.460954 3.564473 2.183452 2.152607 1.108616 6.757390 6.695996 7.411558 5.670940 3.793962 5.092331 4.111497 5.329205 3.635526 4.302022 4.292828 3.880086 2.307728 2.755199 2.477239 2.397140 0.000000 8.336392 5.020167 3.885886 2.891411 3.753743 2.668631 2.940679 2.194998 2.192223 1.109630 6.181618 5.737354 7.105259 4.474766 2.249620 3.692308 3.944899 4.772383 2.703028 3.744685 3.870794 2.773018 2.767175 3.055495 3.093407 2.518965 1.767786 0.000000 2.707845 2.169736 3.058720 4.413451 3.650468 5.226434 5.117968 5.908862 6.262741 6.643706 1.123398 2.596219 2.187804 2.990423 5.163621 4.529838 3.879404 3.265083 6.149840 4.863765 5.476262 5.375850 6.784307 5.396261 6.323327 7.199131 7.658551 6.908944 0.000000 2.701197 2.133291 2.626671 4.105144 2.434849 4.714772 3.931999 4.936643 4.942717 5.540769 1.099513 3.374728 2.140235 2.962478 4.723914 4.646341 2.403806 1.976921 5.780001 4.505883 4.184039 4.503988 5.846280 4.224061 4.803468 5.882340 6.467776 6.021325 1.781900 0.000000 5.334302 2.143142 2.819812 2.637196 4.256198 2.928792 5.320376 4.310837 5.911872 5.391813 3.383199 1.102317 3.959204 3.218173 3.678526 2.146982 4.405086 4.823012 3.355964 2.358553 6.250109 5.244053 4.861236 4.413762 6.290650 6.886944 6.337104 5.338662 3.681183 4.242131 0.000000 4.938040 2.174552 2.738306 3.222257 4.186404 4.163495 5.335576 5.419684 6.341512 6.212694 2.883898 1.119552 3.860054 2.520210 4.050402 2.701710 4.637115 4.371895 4.712063 3.853892 6.057810 5.157715 6.195747 5.390994 6.761974 7.245207 7.271056 6.109974 2.629476 3.738513 1.799532 0.000000 3.938355 2.123785 3.432052 3.959293 4.648258 4.313152 6.023464 5.421321 6.792240 6.558269 2.549524 1.103263 2.750897 3.715099 5.001405 3.677026 4.680833 4.876793 4.961272 3.579048 6.770109 6.133755 6.008948 5.179157 6.965749 7.825487 7.512522 6.697415 2.614411 3.628628 1.774741 1.796303 0.000000 2.055353 2.803088 3.970262 4.954111 4.008743 4.842491 5.468172 4.969288 5.928415 6.085702 2.180609 3.684076 1.100726 4.718335 5.846253 5.440588 3.342073 4.065167 5.859284 4.167003 5.937204 6.163773 5.499522 4.096864 5.541588 6.999374 6.813831 6.752268 3.098305 2.443237 4.281437 4.547814 3.407926 0.000000 2.134522 2.756859 4.237358 5.133049 4.847440 5.210161 6.378902 5.820277 7.036793 7.027953 2.208005 2.873455 1.110098 4.743612 6.150922 5.253436 4.499033 4.875634 6.081866 4.381785 6.944705 6.830323 6.345715 5.190552 6.872542 8.119130 7.868388 7.479093 2.605719 3.081705 3.574211 3.639047 2.135372 1.792095 0.000000 0.991015 4.040388 5.199739 6.522107 5.414386 6.965358 6.933342 7.398024 7.876333 8.309298 2.673443 4.444921 2.022076 5.367241 7.353029 6.728345 5.225654 4.927074 7.947228 6.363997 7.146899 7.444151 8.106213 6.629511 7.624188 8.852547 9.190914 8.799932 2.459625 3.003944 5.437205 4.750167 3.897945 2.884217 2.423125 0.000000 1.1920514 0.4106011 0.3705649 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= 173 173 174 174 174 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 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= 7750 NPrTT= 38017 LenC2= 7340 LenP2D= 24578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.28D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -561.784061617015 -561.860869231827 -0.076807614812 -562.113998252087 -0.253129020260 -562.116829333888 -0.002831081801 -562.120238196950 -0.003408863062 -562.120343670018 -0.000105473068 -562.120355979179 -0.000012309161 -562.120096036585 0.000259942595 -562.120096237011 -0.000000200426 -562.120096590223 -0.000000353212 -562.120096674135 -0.000000083912 -562.120096679807 -0.000000005672 -562.120096680046 -0.000000000239 -562.120096680066 -0.000000000020 -562.120096680076 -0.000000000010 -562.120096680 15 5.594533035921e+02 -3.094622549245e+03 1.079552383675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 939524096 MDV= 818096759 LenX= 818096759 LenY= 818065342 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.30050459e-02 -6.15422600e-01 -7.70270725e-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 8 7 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 1 -0.013669584 0.023291888 0.010112988 -0.000501067 -0.001782406 -0.021114537 -0.005099503 -0.001014098 0.006552596 0.001146046 -0.001242779 -0.007638394 -0.007426051 0.002299137 0.004080030 -0.005906986 -0.008180877 0.004444622 0.002365890 0.010445194 -0.003873232 -0.004098903 -0.001105364 0.011383285 0.008777740 0.005573730 -0.003579488 0.008958723 0.001416288 0.003846484 0.009555294 0.000338013 0.013542752 0.005944086 -0.000590681 0.016113506 0.005013320 0.005057919 -0.001498835 -0.000444853 -0.000039334 0.000621116 -0.004381540 -0.002593614 -0.000007992 -0.000070668 0.000844966 -0.000766655 -0.003581429 0.002368197 -0.008725780 0.004015988 -0.001229694 -0.000861528 0.001440444 -0.000144506 -0.000995032 0.001105222 -0.000325025 -0.001090320 0.001324348 0.000305228 0.000308195 0.000271822 0.000687707 -0.000528583 -0.000439296 -0.001698968 0.000378291 0.006978795 -0.004808068 0.001746390 -0.001120248 -0.000447591 0.001053000 0.000918415 0.000383860 -0.000916982 0.000494089 0.001158092 0.000079736 0.001587906 0.000373233 -0.000135951 -0.002298413 -0.004791768 -0.002509671 -0.003788407 -0.008224181 0.003565501 -0.000959975 -0.001502796 -0.001100866 -0.000816635 0.001821589 -0.010456471 -0.002566386 0.001097581 0.000850663 0.002809644 -0.005982669 -0.004698610 0.004107763 -0.007795115 0.000243868 -0.009645590 -0.003963088 -0.008424097 0.023291888 0.005728155 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -562.130216829871 -562.130411331134 -0.000194501263 -562.130407779497 0.000003551636 -562.130413320404 -0.000005540906 -562.130471102810 -0.000057782406 -562.130471706008 -0.000000603198 -562.130471677742 0.000000028266 -562.130471754037 -0.000000076295 -562.130471756532 -0.000000002495 -562.130471756633 -0.000000000101 -562.130471756647 -0.000000000014 -562.130471757 11 5.590967810425e+02 -3.072897474949e+03 1.068863106733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199866. IVT= 113662 IEndB= 113662 NGot= 939524096 MDV= 818096759 LenX= 818096759 LenY= 818065342 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= 15576 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 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 -18.753926 -13.987343 -9.934359 -9.922910 -9.914775 -9.908312 -9.887866 -9.885402 -9.885302 -9.882487 -9.882262 -9.879539 -9.878576 -0.919039 -0.831710 -0.731142 -0.689397 -0.686878 -0.658911 -0.617144 -0.602145 -0.579867 -0.541965 -0.515311 -0.500322 -0.471599 -0.449123 -0.426403 -0.423077 -0.413156 -0.393100 -0.381250 -0.380125 -0.369919 -0.362406 -0.360326 -0.350712 -0.340319 -0.330177 -0.319559 -0.308329 -0.302444 -0.292810 -0.286794 -0.279303 -0.277487 -0.269386 -0.257315 -0.256058 -0.244378 -0.214497 -0.159455 0.038579 0.076575 0.083111 0.086695 0.097029 0.101732 0.103597 0.106046 0.114349 0.124270 0.126507 0.134242 0.142471 0.143883 0.146983 0.157071 0.157764 0.166580 0.173741 0.177355 0.183578 0.185739 0.191030 0.194514 0.197302 0.203890 0.214532 0.217810 0.223732 0.228052 0.245837 0.250725 0.262549 0.282016 0.287479 0.295997 0.298998 0.307347 0.310123 0.317838 0.320451 0.327716 0.332883 0.346271 0.349361 0.358532 0.371246 0.378922 0.387768 0.391161 0.397752 0.407716 0.422363 0.429095 0.447210 0.451998 0.464541 0.467710 0.474795 0.488116 0.506608 0.516800 0.546106 0.565578 0.579685 0.593130 0.614506 0.636393 0.686615 0.697957 0.707527 0.737770 0.820551 0.842241 0.862519 0.879399 0.888223 0.903008 0.921110 0.944973 0.955302 0.962872 0.985249 1.002249 1.021417 1.024166 1.039879 1.061814 1.074003 1.095800 1.104984 1.109740 1.123412 1.129547 1.135316 1.141453 1.164279 1.181409 1.205176 1.211988 1.254949 1.269523 1.300098 1.329296 1.351779 1.361303 1.414240 1.494302 1.522648 1.596964 1.674257 22.473113 22.515328 22.553042 22.571423 22.593960 22.634155 22.666827 22.674907 22.684717 22.698658 22.711422 31.555987 41.480658 29.119276 22.049876 15.959553 15.960629 15.957523 15.957168 15.958480 15.957256 15.958879 15.956965 15.958726 15.958508 15.958354 2.539412 1.718181 1.316771 1.397486 1.393214 1.551023 1.419909 1.408755 1.534691 1.458357 1.302304 1.344956 1.221984 1.249307 1.277824 0.914377 1.178197 1.129721 1.204755 1.073071 1.055806 1.026934 1.063630 1.132996 1.295367 1.230670 1.253337 1.119030 1.381631 1.250994 1.243440 1.238050 1.248102 1.846590 1.310193 1.327174 1.287677 2.212647 1.678631 1.488724 1.194824 1.077165 1.165579 1.233439 1.229819 1.033658 1.100789 1.161524 1.119673 1.046958 1.474451 1.171010 1.266399 1.267297 1.267988 1.445326 1.230369 1.218821 1.275344 1.199362 1.262026 1.376716 1.443254 1.389519 1.402521 1.523219 1.313954 1.441883 1.436740 1.264506 1.300774 1.295113 1.267665 1.404549 1.371651 1.413831 1.381161 1.494952 1.587754 1.376202 1.224802 1.540898 1.656565 1.792711 2.019469 1.596563 1.937185 1.760532 1.983708 2.017526 1.586959 2.693935 2.299028 2.485117 2.285005 2.092376 1.965993 2.166977 2.150915 2.272346 1.949045 1.905497 2.166099 1.725693 1.978472 1.880785 2.459878 1.721566 2.021922 2.017059 2.194272 2.651601 2.823126 2.777950 2.918323 2.637727 2.920223 2.921825 2.847073 2.768368 3.011753 2.900275 3.064800 2.981199 3.011309 2.893693 2.635587 2.699245 2.716897 2.657261 2.821461 2.675193 2.734238 2.692757 2.681957 2.711869 2.756538 2.642095 2.682038 2.774493 2.700434 2.740783 2.771027 2.951810 3.082167 2.927500 3.167145 3.009320 4.043586 4.206232 57.414564 57.414336 57.404453 57.413437 57.402083 57.387265 57.388292 57.396234 57.384656 57.375418 57.378678 80.071114 105.852386 5.590967810425D+02 PT3065.400S 2018-03-29T08:52:02.000+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 O N 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 H -0.428063 -0.138915 -0.038794 -0.456112 -0.421968 -0.408525 -0.398438 -0.409182 -0.437118 -0.374164 -0.350665 -0.678643 -0.349964 0.196143 0.206132 0.213787 0.216049 0.202635 0.193896 0.214599 0.199147 0.193257 0.209939 0.202003 0.206929 0.203138 0.199384 0.193964 0.195105 0.222245 0.245215 0.203581 0.219544 0.232784 0.190546 0.330531 0.00000 -9.90831 -9.88787 -9.88540 -9.88530 -9.88249 -9.88226 -9.87954 -9.87858 -0.91904 -0.83171 -0.73114 -0.68940 -0.68688 -0.65891 -0.61714 -0.60215 -0.57987 -0.54196 -0.51531 -0.50032 -0.47160 -0.44912 -0.42640 -0.42308 -0.41316 -0.39310 -0.38125 -0.38012 -0.36992 -0.36241 -0.36033 -0.35071 -0.34032 -0.33018 -0.31956 -0.30833 -0.30244 -0.29281 -0.28679 -0.27930 -0.27749 -0.26939 -0.25731 -0.25606 -0.24438 -0.21450 -0.15946 0.03858 0.07657 0.08311 0.08669 0.09703 0.10173 0.10360 0.10605 0.11435 0.12427 0.12651 0.13424 0.14247 0.14388 0.14698 0.15707 0.15776 0.16658 0.17374 0.17736 0.18358 0.18574 0.19103 0.19451 0.19730 0.20389 0.21453 0.21781 0.22373 0.22805 0.24584 0.25073 0.26255 0.28202 0.28748 0.29600 0.29900 0.30735 0.31012 0.31784 0.32045 0.32772 0.33288 0.34627 0.34936 0.35853 0.37125 0.37892 0.38777 0.39116 0.39775 0.40772 0.42236 0.42910 0.44721 0.45200 0.46454 0.46771 0.47479 0.48812 0.50661 0.51680 0.54611 0.56558 0.57969 0.59313 0.61451 0.63639 0.68662 0.69796 0.70753 0.73777 0.82055 0.84224 0.86252 0.87940 0.88822 0.90301 0.92111 0.94497 0.95530 0.96287 0.98525 1.00225 1.02142 1.02417 1.03988 1.06181 1.07400 1.09580 1.10498 1.10974 1.12341 1.12955 1.13532 1.14145 1.16428 1.18141 1.20518 1.21199 1.25495 1.26952 1.30010 1.32930 1.35178 1.36130 1.41424 1.49430 1.52265 1.59696 1.67426 22.47311 22.51533 22.55304 22.57142 22.59396 22.63415 22.66683 22.67491 22.68472 22.69866 22.71142 31.55599 41.48066 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 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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 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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 1.13238 0.85948 0.94838 0.90784 1.08432 1.19224 1.15319 0.32125 0.44724 0.39083 1.15940 0.83091 0.82509 0.78428 0.91499 0.89811 1.19102 0.10108 0.04294 0.38880 1.17445 0.81408 0.73147 0.57026 0.80569 0.87166 0.87903 0.02410 0.01969 0.09161 1.17429 0.81415 0.72081 0.66573 0.89090 0.88886 0.88082 0.16203 0.11096 0.14784 1.17430 0.81415 0.72314 0.64086 0.87143 0.86881 0.91492 0.11474 0.14897 0.18698 1.17431 0.81424 0.72455 0.62174 0.90996 0.87987 0.86061 0.14544 0.18141 0.08479 1.17431 0.81421 0.72222 0.64233 0.85068 0.91398 0.88241 0.08348 0.15423 0.15687 1.17431 0.81423 0.72411 0.62618 0.87900 0.88917 0.88169 0.12920 0.11369 0.16457 1.17434 0.81424 0.72615 0.61634 0.88876 0.86942 0.88211 0.15819 0.14171 0.15314 1.17432 0.81425 0.72443 0.62789 0.88157 0.86394 0.90148 0.15811 0.08152 0.14217 1.17434 0.81419 0.73328 0.63173 0.85064 0.89132 0.89216 0.09811 0.15901 0.11593 1.17428 0.81430 0.73340 0.70361 0.92720 0.83723 0.91431 0.21106 0.12770 0.21621 1.17445 0.81418 0.74765 0.59649 0.79735 0.84358 0.92917 0.12814 0.14262 0.15752 0.51451 0.30677 0.51671 0.27479 0.51700 0.27396 0.51300 0.26974 0.51919 0.27667 0.51517 0.29801 0.51297 0.27532 0.51575 0.29321 0.51474 0.29227 0.51644 0.28470 0.51633 0.27825 0.51400 0.28846 0.51523 0.28667 0.51585 0.29152 0.51462 0.29400 0.51136 0.31890 0.51876 0.22792 0.51589 0.24038 0.50884 0.29602 0.51567 0.27033 0.51620 0.25264 0.51703 0.30031 0.49132 0.17911 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 O N 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 H -0.437147 -0.136613 0.017971 -0.456365 -0.458317 -0.396904 -0.394709 -0.396148 -0.424388 -0.369680 -0.360693 -0.659308 -0.331159 0.178724 0.208503 0.209037 0.217257 0.204144 0.186820 0.211711 0.191048 0.192981 0.198863 0.205421 0.197539 0.198094 0.192622 0.191376 0.169738 0.253314 0.243729 0.195142 0.214000 0.231157 0.182666 0.329574 0.00000 2.19257874e-01 -4.39812660e-01 -8.71709623e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5573 -1.1179 -2.2157 2.5435 -83.2507 -84.1143 -85.3437 5.9501 8.5988 -2.3367 0.9855 0.1220 -1.1075 5.9501 8.5988 -2.3367 -12.6860 -5.0603 5.4865 6.4435 -21.7737 -38.4696 10.3585 -3.0080 -4.0283 13.4143 -2859.6938 -889.3868 -531.8183 52.2248 200.8207 -3.7495 -26.3429 25.1011 -19.1008 -677.1306 -637.4300 -243.7103 -72.3441 22.8480 7.2788 0 -562.1304718 7.563E-9 1.075E-5 0.7327004,0.0906744,-0.8233748,4.4237306,6.3930118,-1.7372673 C01 [X(C11H23N1O1)] 0.2192579 -0.4398127 -0.8717096 @ 0.000003276 0.000030011 -0.000011956 -0.000002318 0.000034639 -0.000020673 -0.000022724 0.000011541 0.000024940 0.000027362 -0.000027693 -0.000008464 0.000017614 -0.000003482 -0.000010093 0.000000952 -0.000021241 -0.000003876 -0.000003725 0.000007004 0.000024247 0.000010133 -0.000000898 -0.000014178 0.000002859 -0.000010842 -0.000015716 -0.000004960 0.000008891 0.000015936 -0.000016208 0.000008269 0.000002719 -0.000010221 -0.000021909 -0.000004904 -0.000001834 -0.000003994 0.000002607 0.000001136 -0.000001486 0.000004411 -0.000006747 0.000004600 -0.000003740 0.000005860 0.000002253 -0.000009573 0.000018667 -0.000004397 0.000003544 -0.000015104 -0.000003440 0.000014684 -0.000003079 0.000003305 -0.000003467 -0.000006933 0.000008639 -0.000016239 0.000000613 0.000006337 0.000008105 -0.000002968 0.000004180 -0.000003362 0.000003433 -0.000003070 0.000001701 -0.000001874 0.000006910 0.000006407 -0.000001386 -0.000001937 0.000006784 0.000001124 0.000001186 0.000003167 -0.000000585 -0.000000463 0.000003187 0.000004616 0.000001745 0.000002770 0.000002029 -0.000002448 0.000009944 -0.000001528 0.000001710 -0.000011450 0.000001290 -0.000004513 -0.000001902 0.000006539 0.000005869 -0.000003218 0.000003246 -0.000005471 -0.000002484 -0.000004739 -0.000012929 0.000005427 0.000012072 -0.000006537 -0.000010641 -0.000015890 -0.000010338 0.000015355 162.12379999999996 AuxInfo=1/0/N:12,10,8,9,6,7,4,5,11,13,3,2,1/E:(3,4)(5,6)(7,8)/rA:36ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6;s7;s8s9;s2;s2;s1s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000284857 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:12,10,8,9,6,7,4,5,11,13,3,2,1/E:(3,4)(5,6)(7,8)/rA:36ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6;s7;s8s9;s2;s2;s1s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29017.inp" -scrdir="/scratch/" chk=000284857-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 000284857 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 16 14 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 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 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 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| 0.000593 0.000127 0.087812 0.028814 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.964445e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 882.8071163008 176 404 176 52 52 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 0 162.12379999999996 AuxInfo=1/0/N:12,10,8,9,6,7,4,5,11,13,3,2,1/E:(3,4)(5,6)(7,8)/rA:36ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6;s7;s8s9;s2;s2;s1s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.806462 0.000000 4.977066 1.504120 0.000000 6.256537 2.507179 1.553486 0.000000 5.034714 2.530144 1.560758 2.611805 0.000000 6.522754 3.072910 2.649083 1.546066 3.317887 0.000000 6.549103 3.939796 2.651427 3.037304 1.558066 3.699963 0.000000 6.797635 3.861711 3.327129 2.636560 3.254597 1.551996 3.313683 0.000000 7.340468 4.759295 3.641276 3.548905 2.639579 3.589459 1.553018 2.627238 0.000000 7.750592 4.768804 3.788618 3.103073 3.352683 2.623549 2.669234 1.555936 1.551883 0.000000 2.492427 1.484278 2.535239 3.876631 2.955509 4.453269 4.503313 4.971898 5.466023 5.794084 0.000000 4.431875 1.481953 2.483395 2.920657 3.863490 3.498091 5.122584 4.692584 5.930690 5.692877 2.437353 0.000000 1.473641 2.507981 3.824540 4.944833 4.120318 5.115177 5.665627 5.508541 6.370482 6.571962 1.545030 3.155453 0.000000 5.339343 2.156689 1.125769 2.146104 2.167177 3.548839 3.004347 4.328961 4.269036 4.565281 2.876985 2.742768 4.352488 0.000000 7.097980 3.446506 2.164009 1.105560 2.783829 2.180322 2.616336 2.868917 3.102426 2.745462 4.683756 3.931672 5.863723 2.452927 0.000000 6.589857 2.797485 2.174932 1.107632 3.535490 2.165407 4.022187 3.550649 4.616541 4.080694 4.202552 2.619773 5.261926 2.382890 1.752268 0.000000 4.663027 2.624453 2.186035 3.061476 1.106643 3.259454 2.193115 2.880136 2.680289 3.266674 2.942296 4.063208 3.727107 3.062577 3.416413 4.042608 0.000000 4.645808 2.879115 2.173227 3.513329 1.106419 4.363037 2.162063 4.339556 3.443343 4.384405 2.771877 4.203301 4.018293 2.359970 3.669978 4.288492 1.769940 0.000000 7.539897 4.017718 3.553741 2.153178 4.309983 1.110121 4.464770 2.169577 4.212023 2.976953 5.455705 4.148717 6.104553 4.289227 2.509430 2.386263 4.331325 5.359703 0.000000 5.901959 2.720737 2.881914 2.177532 3.693138 1.107145 4.431547 2.174248 4.409241 3.546169 4.057060 2.976309 4.446543 3.838033 3.090813 2.532915 3.448154 4.632167 1.780478 0.000000 6.787576 4.674665 3.470343 4.084389 2.172098 4.794198 1.108522 4.312088 2.148840 3.559348 4.948489 5.922178 6.114184 3.631760 3.638791 5.018413 2.754782 2.253399 5.572110 5.476115 0.000000 7.171376 4.187844 2.716163 2.798730 2.205598 3.752358 1.108645 3.693070 2.194535 2.935322 4.922443 5.128637 6.225289 2.763080 2.066525 3.606272 3.065206 2.755054 4.323910 4.605531 1.762593 0.000000 7.448966 4.698234 4.350691 3.537158 4.333031 2.157957 4.366016 1.108405 3.463607 2.186973 5.811956 5.385608 6.140585 5.366336 3.792037 4.298136 3.841642 5.401184 2.377146 2.529625 5.326033 4.734552 0.000000 5.950989 3.513043 3.211951 3.046123 2.849037 2.191377 3.220445 1.106372 2.664310 2.187195 4.366278 4.579166 4.753605 4.295857 3.437000 4.023234 2.145305 3.828511 3.072011 2.420439 4.084946 3.880988 1.763966 0.000000 6.988105 4.927898 4.064611 4.210290 2.840394 4.045720 2.170119 2.847620 1.110488 2.170552 5.428125 6.230793 6.126070 4.811039 3.988181 5.315309 2.488167 3.517059 4.789379 4.666508 2.482200 3.094032 3.551984 2.493328 0.000000 8.339542 5.787286 4.566068 4.396581 3.552089 4.508995 2.165096 3.548964 1.110123 2.168128 6.466048 6.922692 7.426864 5.035635 3.736434 5.399129 3.712504 4.207830 4.972902 5.412208 2.376440 2.525496 4.251584 3.706609 1.773821 0.000000 8.565186 5.771734 4.873973 4.160531 4.339251 3.460955 3.564473 2.183453 2.152607 1.108616 6.757391 6.695997 7.411558 5.670941 3.793963 5.092331 4.111497 5.329205 3.635527 4.302023 4.292828 3.880086 2.307729 2.755200 2.477239 2.397140 0.000000 8.336392 5.020167 3.885886 2.891412 3.753743 2.668632 2.940679 2.194998 2.192222 1.109631 6.181618 5.737354 7.105259 4.474766 2.249620 3.692308 3.944898 4.772382 2.703028 3.744685 3.870794 2.773018 2.767177 3.055496 3.093407 2.518965 1.767786 0.000000 2.707845 2.169736 3.058720 4.413450 3.650467 5.226434 5.117968 5.908862 6.262741 6.643707 1.123398 2.596220 2.187804 2.990423 5.163621 4.529838 3.879404 3.265083 6.149840 4.863764 5.476263 5.375850 6.784307 5.396260 6.323327 7.199131 7.658552 6.908944 0.000000 2.701198 2.133291 2.626671 4.105143 2.434848 4.714772 3.931998 4.936643 4.942717 5.540769 1.099513 3.374729 2.140236 2.962477 4.723914 4.646341 2.403806 1.976921 5.780002 4.505883 4.184039 4.503988 5.846280 4.224061 4.803467 5.882340 6.467776 6.021325 1.781900 0.000000 5.334303 2.143142 2.819813 2.637196 4.256199 2.928792 5.320376 4.310837 5.911873 5.391814 3.383199 1.102316 3.959204 3.218173 3.678526 2.146983 4.405087 4.823013 3.355964 2.358553 6.250110 5.244053 4.861237 4.413762 6.290651 6.886944 6.337105 5.338663 3.681183 4.242132 0.000000 4.938040 2.174551 2.738305 3.222256 4.186403 4.163494 5.335576 5.419683 6.341511 6.212693 2.883898 1.119552 3.860054 2.520210 4.050401 2.701710 4.637114 4.371895 4.712063 3.853892 6.057810 5.157714 6.195746 5.390993 6.761973 7.245206 7.271056 6.109973 2.629476 3.738513 1.799532 0.000000 3.938354 2.123784 3.432052 3.959292 4.648258 4.313152 6.023464 5.421321 6.792240 6.558270 2.549523 1.103263 2.750896 3.715099 5.001405 3.677026 4.680833 4.876793 4.961272 3.579048 6.770109 6.133755 6.008947 5.179156 6.965749 7.825486 7.512523 6.697415 2.614411 3.628628 1.774741 1.796303 0.000000 2.055353 2.803088 3.970261 4.954110 4.008743 4.842490 5.468171 4.969288 5.928416 6.085702 2.180609 3.684076 1.100725 4.718335 5.846254 5.440588 3.342073 4.065167 5.859285 4.167002 5.937203 6.163773 5.499522 4.096863 5.541587 6.999374 6.813832 6.752268 3.098304 2.443237 4.281437 4.547813 3.407925 0.000000 2.134522 2.756859 4.237357 5.133048 4.847440 5.210161 6.378902 5.820277 7.036793 7.027954 2.208005 2.873455 1.110098 4.743612 6.150922 5.253437 4.499034 4.875635 6.081867 4.381784 6.944705 6.830323 6.345714 5.190551 6.872542 8.119130 7.868388 7.479093 2.605719 3.081705 3.574212 3.639047 2.135372 1.792095 0.000000 0.991015 4.040388 5.199739 6.522107 5.414386 6.965358 6.933342 7.398024 7.876334 8.309299 2.673443 4.444922 2.022076 5.367241 7.353030 6.728346 5.225655 4.927074 7.947229 6.363997 7.146899 7.444151 8.106214 6.629511 7.624188 8.852547 9.190914 8.799932 2.459625 3.003945 5.437206 4.750167 3.897944 2.884217 2.423126 0.000000 C11H23NO 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 0 162.12379999999996 AuxInfo=1/0/N:12,10,8,9,6,7,4,5,11,13,3,2,1/E:(3,4)(5,6)(7,8)/rA:36ONCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6;s7;s8s9;s2;s2;s1s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1920514 0.4106011 0.3705649 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= 7750 NPrTT= 38017 LenC2= 7340 LenP2D= 24578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.28D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -561.807766106693 -561.882280426583 -0.074514319890 -562.123329290151 -0.241048863568 -562.126046225423 -0.002716935272 -562.130276557403 -0.004230331980 -562.130402810520 -0.000126253117 -562.130417278128 -0.000014467609 -562.130400705735 0.000016572393 -562.130400954369 -0.000000248634 -562.130401285517 -0.000000331148 -562.130401366193 -0.000000080676 -562.130401373374 -0.000000007181 -562.130401373601 -0.000000000227 -562.130401373642 -0.000000000041 -562.130401373653 -0.000000000011 -562.130401374 15 5.590971535926e+02 -3.072898032853e+03 1.068863361586e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200166. IVT= 113962 IEndB= 113962 NGot= 939524096 MDV= 818096459 LenX= 818096459 LenY= 818065042 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= 15576 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124096565. 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= 15576 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= 6.45D-15 1.00D-09 XBig12= 1.14D+02 1.58D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 6.45D-15 1.00D-09 XBig12= 5.57D+00 3.50D-01. 108 vectors produced by pass 2 Test12= 6.45D-15 1.00D-09 XBig12= 1.47D-02 1.19D-02. 108 vectors produced by pass 3 Test12= 6.45D-15 1.00D-09 XBig12= 2.29D-06 1.08D-04. 42 vectors produced by pass 4 Test12= 6.45D-15 1.00D-09 XBig12= 9.20D-11 1.49D-06. 3 vectors produced by pass 5 Test12= 6.45D-15 1.00D-09 XBig12= 6.43D-15 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 477 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.083 1.412 123.037 -3.219 1.163 112.708 205.909 -3.815 196.676 -0.415 -2.081 190.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2029.200S 2018-03-29T09:00:38.000+02:00 -18.75394 -13.98731 -9.93435 -9.92290 -9.91476 -9.90831 -9.88785 -9.88538 -9.88529 -9.88250 -9.88226 -9.87955 -9.87859 -0.91904 -0.83169 -0.73114 -0.68939 -0.68688 -0.65890 -0.61714 -0.60214 -0.57987 -0.54196 -0.51531 -0.50032 -0.47159 -0.44912 -0.42640 -0.42308 -0.41315 -0.39309 -0.38125 -0.38012 -0.36992 -0.36241 -0.36032 -0.35071 -0.34032 -0.33018 -0.31956 -0.30833 -0.30244 -0.29281 -0.28679 -0.27930 -0.27749 -0.26938 -0.25732 -0.25606 -0.24438 -0.21450 -0.15944 0.03859 0.07658 0.08311 0.08671 0.09704 0.10174 0.10360 0.10605 0.11436 0.12427 0.12651 0.13425 0.14247 0.14388 0.14698 0.15708 0.15777 0.16658 0.17374 0.17735 0.18358 0.18575 0.19104 0.19452 0.19731 0.20389 0.21453 0.21783 0.22373 0.22807 0.24583 0.25073 0.26256 0.28203 0.28749 0.29600 0.29902 0.30735 0.31013 0.31784 0.32045 0.32772 0.33288 0.34627 0.34936 0.35854 0.37125 0.37894 0.38778 0.39117 0.39775 0.40774 0.42237 0.42911 0.44721 0.45202 0.46455 0.46772 0.47482 0.48812 0.50661 0.51681 0.54611 0.56558 0.57969 0.59320 0.61450 0.63639 0.68664 0.69796 0.70753 0.73780 0.82054 0.84225 0.86254 0.87942 0.88824 0.90301 0.92111 0.94499 0.95530 0.96289 0.98526 1.00225 1.02143 1.02418 1.03987 1.06181 1.07400 1.09581 1.10498 1.10974 1.12342 1.12954 1.13532 1.14145 1.16427 1.18140 1.20517 1.21199 1.25495 1.26952 1.30010 1.32930 1.35178 1.36131 1.41424 1.49430 1.52265 1.59698 1.67427 22.47312 22.51534 22.55305 22.57142 22.59397 22.63417 22.66683 22.67491 22.68472 22.69867 22.71142 31.55602 41.48066 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 O N 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 H -0.437162 -0.136664 0.018698 -0.457148 -0.458199 -0.396479 -0.394712 -0.396255 -0.424185 -0.369738 -0.360536 -0.659472 -0.331094 0.178598 0.208564 0.209149 0.217142 0.204099 0.186782 0.211668 0.191023 0.192948 0.198894 0.205394 0.197475 0.198031 0.192601 0.191401 0.169654 0.253247 0.243747 0.195139 0.214045 0.231121 0.182638 0.329587 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.107575 -0.136664 0.197295 -0.039434 -0.036958 0.001970 -0.010740 0.008033 -0.028679 0.014263 0.062365 -0.006541 0.082664 0.00000 -2.30620505e-01 5.34989202e-01 -8.13897795e-01 1.46083404e+02 1.41248083e+00 1.23037325e+02 -3.21896895e+00 1.16313692e+00 1.12708223e+02 -17.2499 -7.8444 0.0004 0.0004 0.0011 6.9205 35.5450 55.6257 69.1869 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 35.3719 55.5482 69.1751 84.0927 143.4467 184.9267 193.7255 209.9443 237.6871 244.5459 263.6386 290.9043 317.2528 337.5370 361.3796 366.8837 415.2446 434.3793 450.2001 486.7838 501.9567 614.3248 688.1345 756.1275 764.5214 795.9322 796.8928 828.8735 856.3145 868.3507 929.1634 954.2582 959.0438 979.8065 1000.8197 1004.3567 1031.2653 1051.1259 1055.6795 1088.2718 1097.8711 1105.5647 1114.1119 1125.2819 1129.8169 1137.1758 1188.2834 1202.9373 1213.8417 1230.5731 1243.2419 1257.6536 1264.5149 1277.9030 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