Gaussian 09 GINC-KIMIK2124 CBGUSER 000086846 EM64L-G09RevD.01 16-Jun-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 152.17199999999997 0 1 AuxInfo=1/0/N:9,10,11,6,7,8,5,3,2,4,1/E:(1,2)/rA:29SCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s4s6;s1s3;s2;s2;s4;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15150.inp" -scrdir="/scratch/" chk=000086846.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000086846 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 32 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 31.9720718 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 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 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 4 8 3 5 9 10 6 8 12 5 7 11 13 14 7 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.8412 1.8204 1.5649 1.556 1.5437 1.5462 1.5426 1.5401 1.0978 1.5434 1.5394 1.5295 1.0988 1.0989 1.533 1.0957 1.0976 1.0979 1.0982 1.0936 1.0958 1.0957 1.0944 1.0964 1.0944 1.0957 1.0964 1.0962 1.0963 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 3 3 3 5 5 9 2 2 2 6 6 8 1 1 1 5 5 7 2 2 2 4 4 13 3 3 3 7 7 15 4 4 4 6 6 17 1 1 1 3 3 19 2 2 2 21 21 22 2 2 2 24 24 25 4 4 4 27 27 28 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 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 8 5 9 10 9 10 10 6 8 12 8 12 12 5 7 11 7 11 11 4 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 3 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 98.1944 109.7474 111.1481 110.267 109.7283 109.376 106.5133 110.722 112.4281 109.3988 107.8614 108.3985 107.9097 108.0107 108.6044 108.5521 109.8273 110.8614 110.9006 112.5287 109.7948 110.8063 108.7168 109.8362 104.8563 111.2282 110.8886 109.9473 109.8447 109.5127 105.245 112.3149 111.0514 109.453 109.502 108.6514 105.6227 111.5774 108.9336 107.8574 111.6558 110.2347 106.3759 110.9991 112.2624 111.0253 107.9519 107.6782 106.7007 112.2202 111.0251 111.0458 107.9362 106.7739 107.6159 111.7196 110.6848 111.7327 107.1873 108.0926 107.2003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 5 5 5 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 3 3 3 5 5 5 10 10 10 3 3 3 5 5 5 9 9 9 2 2 2 8 8 8 12 12 12 2 2 2 6 6 6 12 12 12 1 1 1 7 7 7 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 7 7 7 3 3 3 15 15 15 16 16 16 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 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 4 4 4 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 5 7 11 3 19 20 6 8 12 6 8 12 6 8 12 4 13 14 4 13 14 4 13 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 7 15 16 7 15 16 7 15 16 1 19 20 1 19 20 1 19 20 2 13 14 2 13 14 2 13 14 6 17 18 6 17 18 6 17 18 27 28 29 27 28 29 27 28 29 4 17 18 4 17 18 4 17 18 60.6712 -58.392 -179.0574 -1.209 -124.9334 120.0003 -57.6591 63.0652 -177.064 -179.2209 -58.4966 61.3742 62.8928 -176.3829 -56.5121 3.5548 124.7874 -119.8544 125.9639 -112.8035 2.5547 -117.5353 3.6973 119.0554 -54.3798 66.5421 -174.1163 -175.9528 -55.0309 64.3107 65.7573 -173.3208 -53.9792 -65.7788 55.1121 174.8009 54.9956 175.8865 -64.4247 173.5169 -65.5922 54.0966 53.7803 -68.7704 175.2587 -69.6194 167.8299 51.859 173.7855 51.2348 -64.7361 -59.7123 62.4586 -179.5289 62.6436 -175.1854 -57.173 179.5566 -58.2724 59.74 -65.286 172.8678 58.6624 52.9978 -68.8485 176.9462 175.9022 54.056 -60.1494 60.19 -62.8103 -179.0401 -57.7258 179.2738 63.044 179.3929 56.3925 -59.8373 60.5968 179.9635 -60.6449 179.0813 -61.5521 57.8396 -58.6374 60.7292 -179.8792 4.0225 127.8899 -117.2081 127.1734 -108.9592 5.9428 -117.7092 6.1583 121.0602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 5671 NPrTT= 27312 LenC2= 5548 LenP2D= 19155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.65D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00240 0.00313 0.00363 0.00620 0.00968 0.01886 0.02386 0.03150 0.03484 0.04049 0.04105 0.04376 0.04456 0.04689 0.04885 0.05068 0.05220 0.05298 0.05336 0.05478 0.05499 0.05530 0.05598 0.05658 0.05759 0.06595 0.07421 0.08073 0.08144 0.08291 0.08356 0.08698 0.08996 0.10163 0.10344 0.10531 0.10921 0.12901 0.14955 0.15644 0.15914 0.15988 0.15998 0.16002 0.16005 0.16038 0.16065 0.16289 0.16545 0.17294 0.18368 0.23271 0.23976 0.25072 0.26336 0.27338 0.27812 0.28202 0.28428 0.28754 0.29341 0.30966 0.33790 0.33817 0.33841 0.33886 0.33918 0.33983 0.34085 0.34092 0.34098 0.34104 0.34127 0.34164 0.34184 0.34217 0.34365 0.34432 0.34494 0.34813 RFO step: Lambda=-3.07002395D-08. 1 2 0.00021358 0.00000003 0.00000123 0.00000123 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 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 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 3.65345 3.60303 2.97161 2.97812 2.93494 2.93442 2.93782 2.91618 2.09947 2.92033 2.92263 2.90404 2.10026 2.09021 2.95416 2.08765 2.09076 2.08742 2.09752 2.08144 2.08547 2.09296 2.08701 2.09109 2.08833 2.09227 2.09075 2.08800 2.09285 2.08819 1.67987 1.90003 1.93224 1.91412 1.91685 1.91843 1.88221 1.94533 1.96874 1.87825 1.90793 1.89352 1.86678 1.89350 1.88903 1.85132 1.91522 1.95715 1.95444 1.97965 1.91624 1.92127 1.87419 1.90448 1.86395 1.94602 1.91441 1.89585 1.92607 1.92394 1.85513 1.94799 1.90013 1.88170 1.93946 1.92529 1.86651 1.92723 1.86738 1.88144 1.95633 1.92663 1.90238 1.94453 1.94462 1.91909 1.89728 1.87992 1.87594 1.95741 1.93926 1.92401 1.88521 1.87476 1.88025 1.94047 1.91629 1.94327 1.88716 1.88886 1.88603 1.09839 -0.97878 -3.07900 -0.12077 -2.25415 1.98517 -0.89379 1.26033 -2.96793 -3.00252 -0.84841 1.20652 1.20577 -2.92330 -0.86837 -0.12053 1.97613 -2.25990 1.99763 -2.18890 -0.14174 -2.21742 -0.12077 1.92639 -0.93866 1.18354 -3.02161 -3.03739 -0.91519 1.16285 1.15543 -3.00555 -0.92751 -1.03213 1.07979 -3.12020 1.05620 -3.11507 -1.03187 -3.13763 -1.02571 1.05749 1.02096 -1.11790 -3.13872 -1.16736 2.97697 0.95615 3.08595 0.94709 -1.07372 -1.00008 1.08013 -3.07879 1.17463 -3.02834 -0.90407 -3.06175 -0.98154 1.14273 -1.02040 -3.14077 1.12824 1.04021 -1.08016 -3.09434 -3.05930 1.10352 -0.91066 1.14861 -0.99861 -3.01756 -0.91477 -3.06199 1.20224 -3.10000 1.03596 -0.98299 1.07526 -3.12036 -1.03243 3.13933 -1.05630 1.03163 -0.98194 1.10562 -3.08963 -0.08342 2.04123 -2.17492 2.04874 -2.10980 -0.04276 -2.19056 -0.06591 2.00112 0.00003 0.00000 0.00001 0.00003 -0.00005 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00013 0.00013 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00008 0.00000 -0.00006 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 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-0.00026 -0.00021 -0.00014 -0.00023 -0.00019 0.00010 0.00006 0.00019 0.00013 0.00009 0.00021 0.00008 0.00005 0.00017 0.00012 0.00006 0.00009 0.00011 0.00005 0.00008 0.00015 0.00009 0.00013 -0.00014 -0.00019 -0.00014 -0.00009 -0.00014 -0.00010 -0.00013 -0.00018 -0.00013 -0.00014 -0.00016 -0.00016 -0.00019 -0.00020 -0.00020 -0.00018 -0.00019 -0.00019 0.00010 0.00016 0.00011 0.00018 0.00024 0.00018 0.00018 0.00024 0.00018 0.00007 -0.00005 0.00000 0.00007 -0.00012 0.00003 -0.00007 0.00009 0.00004 0.00005 0.00008 0.00011 -0.00004 -0.00005 0.00005 -0.00004 -0.00002 -0.00006 -0.00005 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00004 -0.00004 0.00008 -0.00003 0.00006 -0.00010 0.00005 -0.00006 0.00004 -0.00004 0.00006 -0.00006 -0.00005 -0.00004 -0.00002 0.00006 0.00002 0.00002 -0.00002 -0.00004 0.00001 0.00002 -0.00010 0.00014 0.00005 -0.00005 0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00011 -0.00016 0.00002 0.00007 0.00021 0.00002 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0.00035 0.00033 0.00032 0.00034 0.00032 0.00033 0.00034 0.00032 -0.00027 -0.00029 -0.00026 -0.00008 -0.00010 -0.00007 -0.00019 -0.00021 -0.00018 -0.00027 -0.00033 -0.00030 -0.00020 -0.00026 -0.00024 -0.00012 -0.00018 -0.00015 0.00006 0.00000 0.00002 0.00008 0.00002 0.00005 0.00006 0.00000 0.00002 0.00005 0.00003 -0.00006 -0.00001 -0.00002 -0.00012 0.00012 0.00010 0.00001 -0.00018 -0.00017 -0.00022 -0.00009 -0.00007 -0.00012 -0.00022 -0.00020 -0.00025 0.00028 0.00030 0.00031 0.00018 0.00020 0.00021 0.00030 0.00033 0.00034 0.00018 0.00009 0.00035 0.00021 0.00012 0.00038 0.00023 0.00015 0.00041 3.65365 3.60310 2.97163 2.97821 2.93480 2.93444 2.93775 2.91619 2.09950 2.92032 2.92266 2.90414 2.10023 2.09015 2.95422 2.08761 2.09074 2.08736 2.09748 2.08140 2.08546 2.09296 2.08699 2.09110 2.08830 2.09227 2.09074 2.08798 2.09283 2.08818 1.67991 1.90011 1.93219 1.91420 1.91677 1.91852 1.88210 1.94544 1.96868 1.87830 1.90784 1.89356 1.86673 1.89341 1.88901 1.85129 1.91525 1.95720 1.95449 1.97960 1.91625 1.92128 1.87423 1.90436 1.86406 1.94608 1.91439 1.89579 1.92610 1.92392 1.85515 1.94798 1.90004 1.88152 1.93950 1.92535 1.86667 1.92719 1.86740 1.88149 1.95623 1.92662 1.90246 1.94453 1.94463 1.91906 1.89729 1.87995 1.87593 1.95738 1.93927 1.92404 1.88520 1.87476 1.88025 1.94044 1.91628 1.94324 1.88720 1.88887 1.88606 1.09847 -0.97869 -3.07894 -0.12083 -2.25409 1.98510 -0.89360 1.26043 -2.96788 -3.00226 -0.84823 1.20665 1.20616 -2.92300 -0.86812 -0.12059 1.97609 -2.25979 1.99750 -2.18900 -0.14169 -2.21768 -0.12100 1.92631 -0.93833 1.18389 -3.02128 -3.03707 -0.91485 1.16317 1.15576 -3.00520 -0.92719 -1.03241 1.07950 -3.12047 1.05612 -3.11516 -1.03194 -3.13782 -1.02591 1.05731 1.02069 -1.11823 -3.13902 -1.16756 2.97670 0.95591 3.08584 0.94692 -1.07387 -1.00003 1.08012 -3.07877 1.17472 -3.02832 -0.90402 -3.06169 -0.98154 1.14275 -1.02035 -3.14074 1.12818 1.04020 -1.08018 -3.09445 -3.05918 1.10362 -0.91065 1.14843 -0.99878 -3.01778 -0.91486 -3.06206 1.20212 -3.10022 1.03576 -0.98325 1.07554 -3.12006 -1.03212 3.13950 -1.05610 1.03185 -0.98163 1.10595 -3.08929 -0.08324 2.04133 -2.17457 2.04895 -2.10967 -0.04238 -2.19033 -0.06576 2.00153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.000790 0.000214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.543336e-08 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 4 8 3 5 9 10 6 8 12 5 7 11 13 14 7 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.9333 1.9066 1.5725 1.576 1.5531 1.5528 1.5546 1.5432 1.111 1.5454 1.5466 1.5368 1.1114 1.1061 1.5633 1.1047 1.1064 1.1046 1.11 1.1015 1.1036 1.1075 1.1044 1.1066 1.1051 1.1072 1.1064 1.1049 1.1075 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 3 5 5 9 2 2 2 6 6 8 1 1 1 5 5 7 2 2 2 4 4 13 3 3 3 7 7 15 4 4 4 6 6 17 1 1 1 3 3 19 2 2 2 21 21 22 2 2 2 24 24 25 4 4 4 27 27 28 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 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 8 5 9 10 9 10 10 6 8 12 8 12 12 5 7 11 7 11 11 4 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 3 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 96.2496 108.8638 110.709 109.671 109.8274 109.9181 107.8425 111.4594 112.8006 107.6157 109.3164 108.4908 106.9585 108.4896 108.2336 106.0731 109.7337 112.1366 111.9811 113.4253 109.7922 110.0807 107.3831 109.1187 106.7964 111.4985 109.6877 108.6244 110.3556 110.2338 106.2911 111.6114 108.8693 107.8132 111.123 110.3109 106.9433 110.4221 106.9929 107.7986 112.0892 110.388 108.9985 111.4134 111.4185 109.9557 108.7062 107.7117 107.4835 112.1513 111.1111 110.2378 108.0144 107.416 107.7303 111.1808 109.7952 111.3414 108.1261 108.2236 108.0613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 4 5 5 5 9 9 9 10 10 10 3 3 3 9 9 9 10 10 10 3 3 3 5 5 5 10 10 10 3 3 3 5 5 5 9 9 9 2 2 2 8 8 8 12 12 12 2 2 2 6 6 6 12 12 12 1 1 1 7 7 7 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 7 7 7 3 3 3 15 15 15 16 16 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 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 4 4 4 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 5 7 11 3 19 20 6 8 12 6 8 12 6 8 12 4 13 14 4 13 14 4 13 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 7 15 16 7 15 16 7 15 16 1 19 20 1 19 20 1 19 20 2 13 14 2 13 14 2 13 14 6 17 18 6 17 18 6 17 18 27 28 29 27 28 29 27 28 29 4 17 18 4 17 18 4 17 62.9333 -56.0799 -176.4138 -6.9196 -129.1532 113.7416 -51.2102 72.2113 -170.0496 -172.0319 -48.6104 69.1287 69.0857 -167.4928 -49.7537 -6.9056 113.2237 -129.4829 114.4559 -125.4147 -8.1213 -127.0489 -6.9195 110.3739 -53.7815 67.8119 -173.1256 -174.0296 -52.4362 66.6263 66.2015 -172.2051 -53.1426 -59.1369 61.8673 -178.7744 60.5156 -178.4802 -59.1219 -179.7728 -58.7686 60.5897 58.4965 -64.0512 -179.8355 -66.8847 170.5676 54.7834 176.8122 54.2645 -61.5198 -57.3004 61.8868 -176.4016 67.3015 -173.5113 -51.7997 -175.4253 -56.2381 65.4735 -58.4645 -179.9526 64.6433 59.5996 -61.8885 -177.2925 -175.285 63.2269 -52.1771 65.8107 -57.2162 -172.8936 -52.4123 -175.4391 68.8834 -177.6171 59.356 -56.3215 61.6079 -178.7837 -59.1539 179.8701 -60.5215 59.1083 -56.2608 63.3476 -177.0227 -4.7794 116.9541 -124.6135 117.3841 -120.8824 -2.45 -125.5099 -3.7765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.17199999999997 AuxInfo=1/0/N:9,10,11,6,7,8,5,3,2,4,1/E:(1,2)/rA:29SCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s4s6;s1s3;s2;s2;s4;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.219491 0.000000 2.783470 1.564912 0.000000 1.841174 2.577478 2.677978 0.000000 2.743969 1.555953 2.552516 1.543424 0.000000 3.151803 2.556718 1.542579 2.551878 2.986047 0.000000 2.751055 2.956747 2.538132 1.539438 2.522666 1.532997 0.000000 1.820367 2.580678 1.540101 2.767504 3.074957 2.491747 3.055617 0.000000 3.817956 1.543745 2.564227 3.701048 2.534912 3.927506 4.390881 3.049363 0.000000 4.649076 1.546241 2.552681 3.627682 2.531449 3.046564 3.570344 3.934241 2.476079 0.000000 2.742477 3.925695 4.206873 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|13 H 1S|2S|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 0.74101 1.22741 0.97706 1.00851 1.06319 0.85132 1.79805 1.79471 1.80486 0.21114 0.21170 0.21027 0.69452 0.65067 0.77883 0.56248 0.42128 0.73690 1.17437 0.81401 0.72518 0.47513 0.85749 0.85102 0.85898 -0.04466 -0.05413 -0.12877 1.17434 0.81402 0.72255 0.57676 0.88973 0.86722 0.85572 0.15675 0.05893 0.01954 1.17439 0.81393 0.71078 0.64586 0.88749 0.82006 0.85642 0.06079 0.06226 0.07258 1.17430 0.81406 0.72183 0.63679 0.85497 0.88317 0.92696 0.05348 0.18523 0.28641 1.17425 0.81416 0.72080 0.63079 0.87519 0.91155 0.89074 0.10135 0.21507 0.15037 1.17427 0.81416 0.72353 0.58945 0.90029 0.90919 0.86149 0.16900 0.23000 0.07579 1.17425 0.81413 0.71196 0.79921 0.84876 0.90928 0.92355 0.17323 0.21762 0.25052 1.17424 0.81421 0.72569 0.72021 0.90596 0.92199 0.89110 0.21919 0.24939 0.18388 1.17425 0.81419 0.72640 0.71463 0.90780 0.90597 0.90199 0.22648 0.22802 0.20115 1.17422 0.81424 0.72463 0.70311 0.88892 0.90308 0.93145 0.17539 0.18856 0.23456 0.52065 0.25684 0.51932 0.26662 0.51700 0.23011 0.52193 0.24500 0.51954 0.25883 0.51747 0.23767 0.51962 0.27072 0.51871 0.20337 0.51701 0.21701 0.51616 0.27285 0.51672 0.24169 0.51515 0.26974 0.51811 0.25485 0.51618 0.26913 0.51506 0.26729 0.51256 0.25454 0.51312 0.27237 0.51261 0.25576 -1.3586 -0.7475 1.4160 2.0999 -78.3415 -75.1329 -78.5449 -3.5818 2.6056 1.5925 -1.0018 2.2069 -1.2052 -3.5818 2.6056 1.5925 -24.7460 -11.4122 26.1501 -11.2675 -9.5048 11.8219 -9.8597 -7.0567 7.7346 3.0837 -1201.8672 -659.3050 -624.5081 -41.7568 29.3853 -26.9498 23.7284 29.9344 26.9814 -320.4976 -312.3010 -211.5300 20.1197 16.9809 -14.0202 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 0 152.17199999999997 AuxInfo=1/0/N:9,10,11,6,7,8,5,3,2,4,1/E:(1,2)/rA:29SCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s4s6;s1s3;s2;s2;s4;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.230442 0.000000 2.840772 1.572510 0.000000 1.933323 2.609262 2.705321 0.000000 2.832122 1.575956 2.561041 1.545373 0.000000 3.276449 2.584257 1.554629 2.572299 2.939500 0.000000 2.828571 3.055813 2.577207 1.546590 2.528660 1.563273 0.000000 1.906639 2.595181 1.543177 2.859293 3.183434 2.526937 3.087438 0.000000 3.631212 1.553103 2.571419 3.639156 2.560503 3.950416 4.421932 2.966206 0.000000 4.721035 1.552828 2.554996 3.745866 2.561701 3.133330 3.807598 3.934067 2.510240 0.000000 2.782893 3.973434 4.242025 1.536753 2.557256 3.944439 2.555929 4.236213 4.846308 4.984729 0.000000 3.810656 2.182774 1.110990 3.811322 3.507712 2.178698 3.526455 2.148448 2.859565 2.677788 5.347752 0.000000 3.818251 2.214733 3.254266 2.156310 1.111410 3.268453 2.747239 4.145806 3.338393 2.520049 2.797390 4.097882 0.000000 3.027717 2.214513 3.366214 2.175158 1.106090 3.975923 3.486402 3.674540 2.524198 3.231189 2.734546 4.263443 1.780210 0.000000 4.298756 2.855180 2.189638 3.293390 3.322268 1.104738 2.205841 3.483050 4.314656 2.810790 4.568301 2.471129 3.327527 4.412983 0.000000 3.625216 3.532196 2.177056 3.347700 3.959044 1.106383 2.205507 2.703305 4.739341 4.101208 4.629987 2.502974 4.352257 4.943627 1.769255 0.000000 2.946130 4.032709 3.303256 2.171895 3.481864 2.215531 1.104613 3.421436 5.289947 4.876024 2.783974 4.200143 3.765506 4.319490 2.954996 2.344992 0.000000 3.813793 3.516369 3.350853 2.162002 2.814820 2.209171 1.109959 4.117900 4.986550 3.890330 2.745097 4.207994 2.573356 3.787594 2.333263 2.915017 1.779550 0.000000 2.464947 2.887388 2.207476 3.648031 3.672448 3.504065 4.113890 1.101450 2.652539 4.223194 4.954912 2.484017 4.703599 3.914401 4.348963 3.702618 4.497197 5.103964 0.000000 2.477806 3.549823 2.187663 3.528153 4.120615 2.703374 3.380537 1.103583 4.012850 4.733352 4.825131 2.521273 5.001681 4.699087 3.688012 2.409707 3.420543 4.449048 1.795135 0.000000 4.297018 2.212421 2.784299 4.507144 3.537205 4.277306 5.064408 3.175966 1.107545 2.817579 5.824237 2.633660 4.260529 3.623348 4.570065 4.911828 5.893350 5.676096 2.652712 4.069359 0.000000 3.027415 2.210102 2.896711 3.510459 2.757044 4.269230 4.526697 2.704311 1.104396 3.488387 4.583284 3.362013 3.735746 2.468666 4.862915 4.955725 5.239373 5.233825 2.217123 3.767892 1.797478 0.000000 4.435661 2.193100 3.530949 4.189023 2.852013 4.767353 5.089159 4.031987 1.106557 2.685861 5.187597 3.812410 3.391124 2.540270 4.987782 5.657893 6.029233 5.481793 3.722305 5.097275 1.787967 1.782824 0.000000 5.009992 2.219592 2.815935 3.746970 2.834113 2.802431 3.430113 4.310097 3.498507 1.105097 4.908634 2.995898 2.485288 3.715028 2.163790 3.766139 4.486784 3.269710 4.827602 4.955959 3.832939 4.377924 3.726605 0.000000 5.326121 2.208078 2.823515 4.630883 3.537591 3.577412 4.574400 4.179755 2.749853 1.107182 5.970739 2.487214 3.618642 4.146894 3.192418 4.359604 5.578248 4.751461 4.309913 4.876945 2.601313 3.804016 2.995514 1.789935 0.000000 5.302950 2.196343 3.524110 4.214579 2.794131 4.110460 4.521128 4.768172 2.751536 1.106375 5.229844 3.718398 2.533221 3.171795 3.783260 5.132761 5.619144 4.464614 4.951837 5.665183 3.191227 3.734953 2.459865 1.782471 1.787738 0.000000 2.966396 4.793874 4.754007 2.193049 3.521641 4.264867 2.793116 4.538778 5.688374 5.855377 1.104920 5.849205 3.800459 3.763025 4.980901 4.721481 2.565787 3.060610 5.335166 4.906313 6.599319 5.336584 6.144585 5.700451 6.789342 6.212437 0.000000 3.794226 4.300243 4.738514 2.177361 2.808484 4.254357 2.829406 5.033221 5.316485 5.003566 1.107490 5.800559 2.591755 3.064112 4.635951 5.030425 3.183065 2.560983 5.786619 5.635276 6.314102 5.239103 5.511772 4.765538 6.061938 5.124430 1.791307 0.000000 2.944705 4.267892 4.751896 2.195148 2.819948 4.761570 3.521885 4.575172 4.813719 5.374231 1.105022 5.846395 3.184346 2.540571 5.419321 5.477732 3.785024 3.776750 5.088319 5.280019 5.853559 4.390863 5.023474 5.488427 6.353266 5.468108 1.790411 1.790656 0.000000 1.3065977 0.8855306 0.8280232 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= 152 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5671 NPrTT= 27312 LenC2= 5538 LenP2D= 19038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.71D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -788.978983821032 -789.057769426875 -0.078785605843 -789.277667482939 -0.219898056064 -789.281526275595 -0.003858792655 -789.286716518441 -0.005190242847 -789.286743767817 -0.000027249376 -789.286755268622 -0.000011500805 -789.286816206034 -0.000060937411 -789.286817355901 -0.000001149867 -789.286817343685 0.000000012216 -789.286817505250 -0.000000161565 -789.286817509593 -0.000000004344 -789.286817509893 -0.000000000300 -789.286817509911 -0.000000000018 -789.286817509929 -0.000000000018 -789.286817510 15 7.865762928172e+02 -3.463806924186e+03 1.082746939580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181852. IVT= 91912 IEndB= 91912 NGot= 4160749568 MDV= 4089429577 LenX= 4089429577 LenY= 4089405420 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.34516020e-01 -2.94080503e-01 5.57097732e-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 16 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 0.029369712 0.009822732 -0.026172075 -0.008406696 -0.002281070 -0.001922661 0.005390126 -0.001464824 -0.000153571 -0.001195328 -0.020623298 0.012415580 0.003162942 -0.002139446 0.001367264 -0.005500862 0.004356611 0.004743529 0.005054176 -0.004614462 0.004836084 -0.020902638 0.011707745 0.005533223 0.001444266 0.003589522 -0.000270712 0.001559484 0.002684937 0.002221963 0.002293736 0.001436458 -0.002452599 -0.007060356 0.002291771 -0.000055125 0.000649743 -0.005397569 0.005833440 0.001916498 0.002393475 -0.005126149 -0.005222294 -0.002276517 0.003242073 -0.000531387 0.006879422 -0.000503598 0.006043079 0.001065610 -0.003285368 0.001286559 -0.008956041 0.000678857 -0.004308141 -0.000866534 -0.005523868 0.000236000 0.004340178 0.005049501 -0.006651338 0.004118349 0.001214591 0.004183006 0.003650358 -0.004642087 -0.001492221 -0.006249134 -0.000719727 0.003782279 -0.000878883 0.006105679 -0.006247673 0.003691623 0.002536813 -0.001345083 -0.004798406 -0.004034647 0.004621218 0.003975641 0.000745238 -0.002222093 -0.005047948 0.004559689 0.000093285 -0.000410302 -0.006221339 0.029369712 0.006822147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -789.295278911019 -789.295375263767 -0.000096352748 -789.295375452907 -0.000000189140 -789.295375932964 -0.000000480057 -789.295317896072 0.000058036892 -789.295318581119 -0.000000685047 -789.295318554463 0.000000026656 -789.295318602982 -0.000000048519 -789.295318603831 -0.000000000849 -789.295318604000 -0.000000000168 -789.295318603993 0.000000000006 -789.295318603977 0.000000000016 -789.295318604 12 7.859601958692e+02 -3.443513637269e+03 1.073013120684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181852. IVT= 91912 IEndB= 91912 NGot= 4160749568 MDV= 4089429577 LenX= 4089429577 LenY= 4089405420 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= 11935 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 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 -88.053204 -9.933626 -9.911273 -9.911023 -9.905263 -9.891835 -9.891302 -9.888286 -9.884827 -9.880317 -9.875773 -7.654234 -5.677286 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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 H 1S 2S 13 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|13 H 1S|2S|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 0.74105 1.22734 0.97799 1.00821 1.06611 0.87366 1.79855 1.79434 1.80215 0.21143 0.21216 0.21116 0.69494 0.63974 0.73747 0.62740 0.48355 0.72098 1.17441 0.81401 0.72514 0.48516 0.84879 0.84575 0.85545 -0.03077 -0.04345 -0.12880 1.17437 0.81402 0.72236 0.58046 0.88415 0.86264 0.85256 0.13211 0.05668 0.02334 1.17451 0.81392 0.71350 0.64790 0.88292 0.79542 0.83501 0.03582 0.09248 0.08385 1.17433 0.81408 0.72159 0.64838 0.85152 0.87136 0.92601 0.06403 0.17322 0.26270 1.17430 0.81418 0.72063 0.64123 0.86111 0.90843 0.88355 0.10523 0.21048 0.15443 1.17432 0.81418 0.72306 0.60852 0.88896 0.90491 0.85514 0.17231 0.22512 0.06625 1.17435 0.81413 0.71262 0.80890 0.83043 0.89350 0.90553 0.18543 0.21925 0.22399 1.17427 0.81423 0.72374 0.73249 0.90601 0.91494 0.88129 0.22589 0.24746 0.17562 1.17428 0.81422 0.72480 0.72241 0.89799 0.90341 0.89865 0.21487 0.23100 0.20601 1.17425 0.81426 0.72334 0.71373 0.88412 0.89995 0.92456 0.17198 0.18721 0.23169 0.51520 0.27474 0.51371 0.27890 0.51394 0.25034 0.51775 0.26209 0.51536 0.27283 0.51425 0.23891 0.51406 0.28184 0.51456 0.21472 0.51328 0.23168 0.51156 0.28156 0.51097 0.24132 0.51128 0.27804 0.51372 0.26587 0.51137 0.27893 0.51112 0.27246 0.50879 0.26054 0.50865 0.28303 0.50893 0.26133 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 S 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 0.171784 0.454300 -0.102711 -0.075328 -0.507221 -0.473567 -0.432792 -0.768143 -0.795938 -0.787635 -0.725092 0.210060 0.207384 0.235718 0.220161 0.211814 0.246836 0.204105 0.270715 0.255040 0.206875 0.247713 0.210675 0.220405 0.209695 0.216418 0.230661 0.208324 0.229746 0.00000 -4.84768624e-01 -2.96709897e-01 6.23685281e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2322 -0.7542 1.5852 2.1448 -77.9747 -75.2776 -79.1999 -3.6428 2.5223 1.7142 -0.4906 2.2065 -1.7158 -3.6428 2.5223 1.7142 -20.7507 -9.5152 30.0259 -10.1925 -7.7312 11.8496 -8.8694 -7.3349 9.5127 3.3216 -1218.0743 -665.3148 -662.0608 -34.5921 37.7353 -21.8738 26.9148 35.2401 28.2417 -323.6803 -321.4648 -216.0610 19.2847 21.4670 -13.0779 0 -789.2953186 3.174E-9 2.189E-5 -0.3647817,1.6404706,-1.2756889,-2.7083221,1.8752731,1.2744427 C01 [X(C10H18S1)] -0.4847686 -0.2967099 0.6236853 @ -0.000021155 0.000038251 -0.000022097 -0.000006573 0.000023226 -0.000004511 -0.000004732 -0.000024721 0.000044374 -0.000014385 -0.000028361 0.000009847 0.000012297 -0.000037451 -0.000036928 -0.000012240 0.000003209 -0.000002360 0.000047519 0.000004320 0.000041854 -0.000009883 0.000034659 0.000010953 0.000013907 0.000006360 0.000042761 -0.000011670 -0.000024540 -0.000004289 0.000036642 -0.000007970 -0.000039547 -0.000007121 -0.000001055 0.000027815 0.000008149 0.000009517 -0.000024694 0.000006471 0.000034663 -0.000001256 0.000019570 -0.000011678 -0.000005745 0.000004268 -0.000026084 0.000007915 -0.000010873 -0.000015705 -0.000027453 0.000007833 -0.000013243 -0.000043088 -0.000020096 0.000000469 0.000043620 -0.000015748 -0.000004835 0.000034200 -0.000010144 0.000007843 0.000027253 -0.000020557 0.000014175 0.000017163 -0.000007582 0.000008978 0.000006274 0.000010853 -0.000024869 -0.000014460 0.000008632 -0.000022260 0.000017847 0.000008468 -0.000009010 -0.000001301 -0.000008375 0.000018141 -0.000030014 0.000004481 0.000015126 -0.000044890 -0.000007955 0.000032845 -0.000029242 152.17199999999997 AuxInfo=1/0/N:9,10,11,6,7,8,5,3,2,4,1/E:(1,2)/rA:29SCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s4s6;s1s3;s2;s2;s4;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000086846 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H18S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.17199999999997 0 1 AuxInfo=1/0/N:9,10,11,6,7,8,5,3,2,4,1/E:(1,2)/rA:29SCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s4s6;s1s3;s2;s2;s4;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19489.inp" -scrdir="/scratch/" chk=000086846-Freq.chk nprocshared=4 mem=3GB #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 000086846 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 32 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 31.9720718 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 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 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| 0.000557 0.000134 0.046186 0.016487 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.243246e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 795.2450036830 154 348 154 47 47 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 29 29 29 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 0 152.17199999999997 AuxInfo=1/0/N:9,10,11,6,7,8,5,3,2,4,1/E:(1,2)/rA:29SCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s4s6;s1s3;s2;s2;s4;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.230442 0.000000 2.840772 1.572510 0.000000 1.933323 2.609262 2.705321 0.000000 2.832122 1.575955 2.561041 1.545373 0.000000 3.276449 2.584256 1.554629 2.572299 2.939500 0.000000 2.828572 3.055813 2.577207 1.546590 2.528660 1.563273 0.000000 1.906639 2.595181 1.543176 2.859293 3.183434 2.526937 3.087438 0.000000 3.631212 1.553103 2.571419 3.639156 2.560503 3.950416 4.421932 2.966206 0.000000 4.721035 1.552828 2.554996 3.745866 2.561701 3.133330 3.807598 3.934067 2.510241 0.000000 2.782894 3.973434 4.242024 1.536753 2.557256 3.944439 2.555929 4.236213 4.846309 4.984729 0.000000 3.810655 2.182774 1.110990 3.811321 3.507712 2.178697 3.526454 2.148448 2.859566 2.677788 5.347751 0.000000 3.818251 2.214732 3.254266 2.156310 1.111410 3.268453 2.747240 4.145806 3.338393 2.520049 2.797391 4.097882 0.000000 3.027716 2.214513 3.366213 2.175158 1.106090 3.975923 3.486402 3.674539 2.524199 3.231189 2.734546 4.263443 1.780209 0.000000 4.298756 2.855180 2.189639 3.293390 3.322268 1.104738 2.205841 3.483050 4.314656 2.810790 4.568301 2.471130 3.327528 4.412983 0.000000 3.625216 3.532196 2.177056 3.347701 3.959045 1.106384 2.205507 2.703305 4.739342 4.101208 4.629987 2.502974 4.352257 4.943628 1.769256 0.000000 2.946130 4.032710 3.303256 2.171895 3.481864 2.215532 1.104614 3.421436 5.289947 4.876025 2.783973 4.200143 3.765507 4.319490 2.954996 2.344993 0.000000 3.813794 3.516368 3.350852 2.162002 2.814820 2.209171 1.109959 4.117899 4.986551 3.890330 2.745097 4.207994 2.573357 3.787593 2.333262 2.915017 1.779551 0.000000 2.464947 2.887388 2.207476 3.648030 3.672448 3.504064 4.113890 1.101450 2.652539 4.223194 4.954912 2.484017 4.703599 3.914401 4.348963 3.702618 4.497197 5.103964 0.000000 2.477805 3.549823 2.187664 3.528153 4.120616 2.703374 3.380537 1.103583 4.012850 4.733353 4.825131 2.521274 5.001681 4.699087 3.688012 2.409707 3.420543 4.449048 1.795136 0.000000 4.297018 2.212422 2.784299 4.507144 3.537205 4.277306 5.064408 3.175966 1.107545 2.817579 5.824237 2.633661 4.260529 3.623348 4.570066 4.911829 5.893350 5.676096 2.652712 4.069360 0.000000 3.027415 2.210103 2.896711 3.510458 2.757044 4.269230 4.526697 2.704311 1.104396 3.488388 4.583284 3.362013 3.735746 2.468665 4.862916 4.955725 5.239373 5.233825 2.217123 3.767892 1.797479 0.000000 4.435661 2.193100 3.530950 4.189023 2.852013 4.767353 5.089159 4.031988 1.106558 2.685862 5.187597 3.812411 3.391124 2.540270 4.987783 5.657893 6.029233 5.481793 3.722304 5.097275 1.787967 1.782824 0.000000 5.009992 2.219591 2.815935 3.746971 2.834113 2.802431 3.430113 4.310097 3.498507 1.105097 4.908634 2.995898 2.485288 3.715028 2.163790 3.766140 4.486785 3.269710 4.827602 4.955960 3.832939 4.377924 3.726605 0.000000 5.326121 2.208078 2.823515 4.630883 3.537591 3.577411 4.574400 4.179755 2.749854 1.107182 5.970738 2.487214 3.618642 4.146894 3.192418 4.359605 5.578249 4.751461 4.309912 4.876946 2.601313 3.804017 2.995514 1.789934 0.000000 5.302950 2.196343 3.524110 4.214579 2.794131 4.110459 4.521127 4.768172 2.751536 1.106375 5.229845 3.718398 2.533221 3.171796 3.783261 5.132762 5.619144 4.464614 4.951837 5.665183 3.191227 3.734953 2.459865 1.782470 1.787737 0.000000 2.966396 4.793874 4.754007 2.193049 3.521641 4.264867 2.793116 4.538777 5.688375 5.855377 1.104920 5.849205 3.800459 3.763025 4.980900 4.721480 2.565786 3.060610 5.335166 4.906313 6.599320 5.336584 6.144585 5.700451 6.789342 6.212437 0.000000 3.794226 4.300242 4.738514 2.177360 2.808484 4.254356 2.829405 5.033220 5.316485 5.003566 1.107489 5.800558 2.591755 3.064112 4.635950 5.030425 3.183064 2.560984 5.786618 5.635276 6.314102 5.239103 5.511772 4.765538 6.061938 5.124430 1.791307 0.000000 2.944705 4.267892 4.751895 2.195148 2.819948 4.761570 3.521885 4.575171 4.813718 5.374231 1.105023 5.846394 3.184346 2.540570 5.419321 5.477732 3.785023 3.776751 5.088318 5.280018 5.853559 4.390862 5.023473 5.488427 6.353266 5.468108 1.790412 1.790656 0.000000 C10H18S 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 0 152.17199999999997 AuxInfo=1/0/N:9,10,11,6,7,8,5,3,2,4,1/E:(1,2)/rA:29SCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s2s4;s3;s4s6;s1s3;s2;s2;s4;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3065976 0.8855306 0.8280232 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= 5671 NPrTT= 27312 LenC2= 5538 LenP2D= 19038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.71D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -789.000376788635 -789.068841197900 -0.068464409266 -789.282537566875 -0.213696368975 -789.287738638374 -0.005201071498 -789.295297183782 -0.007558545409 -789.295355598089 -0.000058414307 -789.295372662204 -0.000017064115 -789.295373025199 -0.000000362995 -789.295197119582 0.000175905617 -789.295197590444 -0.000000470862 -789.295197571941 0.000000018503 -789.295197611220 -0.000000039279 -789.295197612281 -0.000000001061 -789.295197612400 -0.000000000119 -789.295197612403 -0.000000000003 -789.295197612 15 7.859607482749e+02 -3.443514808250e+03 1.073013858680e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181804. IVT= 91864 IEndB= 91864 NGot= 402653184 MDV= 331333241 LenX= 331333241 LenY= 331309084 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= 11935 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098381. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.59D-15 1.11D-09 XBig12= 1.35D+02 4.80D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.59D-15 1.11D-09 XBig12= 1.37D+01 6.00D-01. 87 vectors produced by pass 2 Test12= 5.59D-15 1.11D-09 XBig12= 2.05D-02 2.18D-02. 87 vectors produced by pass 3 Test12= 5.59D-15 1.11D-09 XBig12= 4.79D-06 2.35D-04. 37 vectors produced by pass 4 Test12= 5.59D-15 1.11D-09 XBig12= 4.36D-10 1.65D-06. 3 vectors produced by pass 5 Test12= 5.59D-15 1.11D-09 XBig12= 2.23D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 2.17D-15 Solved reduced A of dimension 388 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.690 -3.204 118.678 -3.591 1.701 107.491 196.872 -2.693 214.438 -13.838 3.595 179.519 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1261.100S 2017-06-16T18:59:22.000+02:00 -88.05316 -9.93360 -9.91127 -9.91100 -9.90527 -9.89184 -9.89131 -9.88828 -9.88482 -9.88032 -9.87577 -7.65419 -5.67725 -5.67333 -5.66314 -0.78148 -0.71732 -0.69460 -0.66781 -0.61351 -0.60936 -0.60537 -0.55083 -0.53248 -0.49296 -0.43045 -0.42925 -0.41695 -0.40882 -0.38500 -0.36818 -0.36705 -0.35761 -0.34990 -0.33776 -0.32982 -0.32113 -0.31717 -0.30958 -0.29829 -0.29260 -0.28666 -0.27923 -0.25532 -0.24957 -0.23620 -0.17118 0.00932 0.03349 0.06921 0.09073 0.10355 0.10621 0.10885 0.11857 0.12061 0.12850 0.13706 0.13982 0.14413 0.15036 0.16511 0.16993 0.17452 0.17635 0.18222 0.19086 0.19341 0.20399 0.21135 0.21711 0.22718 0.23073 0.23922 0.24728 0.25564 0.26762 0.27760 0.29182 0.29361 0.31536 0.32021 0.33606 0.34024 0.35456 0.35849 0.36670 0.37834 0.38314 0.41345 0.41752 0.42267 0.43192 0.43659 0.46466 0.48062 0.48997 0.50011 0.51989 0.53865 0.54812 0.55625 0.58965 0.61898 0.62711 0.65666 0.66116 0.69924 0.73171 0.76901 0.84320 0.85687 0.88691 0.92457 0.95853 0.97878 0.99650 1.00573 1.02207 1.04156 1.06306 1.07717 1.07999 1.09238 1.12250 1.13062 1.14855 1.15100 1.16350 1.18727 1.21431 1.22178 1.24198 1.28481 1.31525 1.32688 1.39226 1.46796 1.59697 5.18393 5.20476 5.28922 7.48265 22.44697 22.55792 22.59942 22.63174 22.64599 22.66008 22.67432 22.67968 22.70698 22.73800 191.72712 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 S 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 0.171853 0.454527 -0.103040 -0.075234 -0.506919 -0.473752 -0.432558 -0.768025 -0.796104 -0.787848 -0.725198 0.210114 0.207297 0.235652 0.220210 0.211847 0.246741 0.204063 0.270687 0.255005 0.206889 0.247722 0.210695 0.220428 0.209742 0.216462 0.230671 0.208322 0.229751 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S C C C C C C C C C C 0.171853 0.454527 0.107074 -0.075234 -0.063970 -0.041695 0.018247 -0.242333 -0.130798 -0.141217 -0.056454 0.00000 -5.74166184e-01 -5.17276109e-01 3.38988308e-01 1.23690254e+02 -3.20376610e+00 1.18677752e+02 -3.59071765e+00 1.70132415e+00 1.07490641e+02 -21.4996 -4.1809 -0.0028 -0.0027 -0.0022 20.5511 42.7283 163.4732 212.1877 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.4866 163.4465 212.1870 219.8694 225.2075 257.1881 264.2715 297.4752 306.9177 341.7248 370.0150 372.7889 389.6786 408.5325 460.2640 490.5381 514.0629 535.4360 628.8776 653.8988 802.2304 806.2118 830.7882 868.0237 887.7777 902.9678 918.5384 934.7640 949.6167 977.9806 988.0848 1006.3416 1040.6865 1059.1233 1080.6330 1105.0472 1127.6774 1141.3228 1178.4881 1186.9487 1207.4773 1239.4007 1249.5222 1262.9587 1272.9051 1277.6995 1308.9616 1321.6059 1334.2568 1343.1515 1371.7258 1383.5768 1393.5998 1449.0115 1453.7668 1460.7597 1464.4461 1466.2209 1472.9078 1475.1778 1479.1074 1491.5412 1502.8824 2946.1662 2960.9759 2962.8515 2963.5662 2968.7679 2971.6533 3001.3109 3018.4642 3029.3407 3036.1896 3054.0827 3058.5390 3061.0939 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