Gaussian 09 GINC-KIMIK2125 CBGUSER 000051806 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.0963 0 1 AuxInfo=1/0/N:9,7,8,6,3,4,5,2,1/E:(2,3)(5,6)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s3;s4;s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29462.inp" -scrdir="/scratch/" chk=000051806.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 000051806 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 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 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 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 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 1 1 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 2 3 4 10 5 11 12 7 13 14 8 15 16 6 17 18 9 19 20 21 22 23 24 25 26 27 28 29 1.5472 1.5451 1.5435 1.099 1.5324 1.0971 1.0981 1.5231 1.0976 1.0958 1.5229 1.0957 1.0959 1.5301 1.0964 1.0952 1.5206 1.0961 1.0962 1.0936 1.0951 1.0944 1.0934 1.0933 1.0952 1.0946 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 11 1 1 1 7 7 13 1 1 1 8 8 15 2 2 2 6 6 17 5 5 5 9 9 19 3 3 3 21 21 22 4 4 4 24 24 25 6 6 6 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 3 4 10 4 10 10 5 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 6 17 18 17 18 18 9 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 110.5208 113.7211 106.8287 111.4273 107.3135 106.6419 115.1946 109.6481 108.1427 109.262 108.3133 105.8578 113.6599 108.3661 111.0181 107.8014 109.6092 106.0436 113.9389 110.227 109.6744 108.9894 108.7784 104.825 111.0464 109.6461 110.1452 109.8679 108.6036 107.456 111.5025 109.8569 109.8869 109.2055 109.0482 107.2386 111.7766 109.8342 111.1955 107.2039 108.7525 107.9216 111.8156 111.9529 109.5863 108.6873 107.3465 107.2448 111.0153 110.2606 110.9778 108.0776 108.3126 108.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 10 10 10 2 2 2 4 4 4 10 10 10 2 2 2 3 3 3 10 10 10 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 11 12 5 11 12 5 11 12 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 6 17 18 6 17 18 6 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 9 19 20 9 19 20 9 19 20 27 28 29 27 28 29 27 28 29 177.773 -58.5111 56.4696 -56.0317 67.6842 -177.3351 61.3373 -174.9468 -59.9661 -175.3099 -55.4983 60.5749 57.2215 177.0331 -66.8937 -59.1756 60.636 176.7092 -62.9292 174.1829 59.2641 62.7871 -60.1009 -175.0197 179.5936 56.7057 -58.2131 -177.9333 -56.331 61.7183 58.1472 179.7495 -62.2012 -56.7226 64.8798 -177.0709 -70.4698 170.6692 51.2808 169.3989 50.538 -68.8505 54.4044 -64.4565 176.1551 59.6995 -62.5389 178.6006 -176.7395 61.0221 -57.8384 -62.9854 174.7762 55.9157 -178.3718 60.4171 -57.3388 60.1557 -61.0554 -178.8113 -57.1141 -178.3252 63.9189 60.4092 -179.8453 -60.107 -178.0012 -58.2557 61.4826 -61.1118 58.6336 178.372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 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= 4465 NPrTT= 21570 LenC2= 4278 LenP2D= 14765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.87D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00229 0.00265 0.00360 0.00390 0.00418 0.00493 0.00498 0.03217 0.03298 0.03355 0.03492 0.03531 0.03669 0.04712 0.04716 0.04762 0.04834 0.04873 0.04956 0.05002 0.05419 0.05487 0.05536 0.05577 0.05591 0.05621 0.08385 0.08454 0.08726 0.08754 0.08902 0.12241 0.12275 0.12467 0.12506 0.12547 0.15895 0.15964 0.16000 0.16000 0.16000 0.16001 0.16003 0.16030 0.16268 0.17356 0.17559 0.21639 0.21909 0.22506 0.22944 0.23259 0.27994 0.28865 0.29357 0.29457 0.29938 0.30021 0.30257 0.32724 0.33146 0.33869 0.33930 0.33999 0.34073 0.34107 0.34114 0.34148 0.34208 0.34220 0.34243 0.34266 0.34274 0.34288 0.34293 0.34344 0.34369 0.34444 0.34523 0.34754 RFO step: Lambda=-8.00736922D-08. 1 2 3 0.00196355 0.00000166 0.00000000 0.00000106 0.00000009 0.00000009 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 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 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 2.93829 2.93895 2.94270 2.10521 2.92101 2.09789 2.09902 2.91830 2.09639 2.09620 2.92135 2.09329 2.09320 2.92208 2.09903 2.09571 2.91763 2.09634 2.09662 2.08861 2.08959 2.09183 2.08938 2.08950 2.08946 2.09100 2.08940 2.09108 1.91590 1.97297 1.86976 1.97246 1.86805 1.85780 2.00995 1.91203 1.88716 1.90615 1.89413 1.84736 2.00358 1.88492 1.91007 1.90046 1.91065 1.84758 2.01294 1.89866 1.89800 1.90130 1.90200 1.84347 1.97030 1.90932 1.92156 1.90554 1.89865 1.85482 1.97310 1.90478 1.90420 1.91268 1.91218 1.85301 1.95187 1.93716 1.93751 1.87503 1.87899 1.88014 1.95077 1.95029 1.93042 1.87840 1.87522 1.87519 1.93687 1.94752 1.93688 1.88131 1.87715 1.88127 3.04433 -1.08249 0.92300 -1.01907 1.13729 -3.14040 1.02185 -3.10497 -1.09948 -3.04794 -0.92438 1.07914 1.01518 3.13874 -1.14092 -1.02438 1.09918 3.10271 -1.09877 3.04285 1.04319 1.09086 -1.05070 -3.05037 3.13646 0.99490 -1.00477 -3.01804 -0.89251 1.13965 1.10568 -3.05197 -1.01982 -0.90049 1.22505 -3.02599 -1.15170 3.03781 0.94726 3.01640 0.92273 -1.16782 1.00409 -1.08958 3.10305 1.05375 -1.05257 -3.14083 -3.08928 1.08759 -1.00067 -1.08608 3.09080 1.00253 -3.12612 1.02376 -0.99388 1.02940 -1.10390 -3.12154 -0.98776 -3.12106 1.14448 1.04364 -3.14102 -1.04255 -3.11067 -1.01215 1.08633 -1.08413 1.01439 3.11287 0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00004 0.00001 0.00006 -0.00002 -0.00001 0.00003 0.00003 0.00003 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 0.00005 -0.00001 0.00001 0.00000 0.00005 0.00002 0.00003 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00000 0.00007 0.00001 -0.00002 0.00004 0.00001 0.00001 0.00006 -0.00003 -0.00002 0.00008 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00014 0.00002 -0.00007 -0.00012 0.00005 0.00016 0.00001 -0.00008 -0.00004 -0.00007 0.00000 -0.00005 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00006 0.00003 -0.00004 -0.00004 -0.00008 0.00001 0.00002 -0.00001 -0.00002 0.00008 0.00002 0.00001 -0.00005 -0.00003 -0.00002 0.00006 0.00003 0.00000 -0.00003 -0.00002 0.00003 -0.00002 -0.00002 0.00002 0.00003 0.00004 -0.00002 -0.00004 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00002 -0.00005 0.00003 -0.00001 -0.00006 0.00002 -0.00001 0.00010 0.00018 0.00014 -0.00023 -0.00023 -0.00020 -0.00033 -0.00034 -0.00031 -0.00028 -0.00029 -0.00026 0.00081 0.00077 0.00080 0.00082 0.00079 0.00082 0.00068 0.00064 0.00067 -0.00117 -0.00123 -0.00111 -0.00127 -0.00133 -0.00121 -0.00122 -0.00128 -0.00116 -0.00078 -0.00078 -0.00074 -0.00080 -0.00079 -0.00076 -0.00081 -0.00080 -0.00077 -0.00040 -0.00045 -0.00043 -0.00039 -0.00044 -0.00041 -0.00044 -0.00049 -0.00047 -0.00010 -0.00009 -0.00015 -0.00006 -0.00004 -0.00010 -0.00014 -0.00012 -0.00018 0.00004 0.00002 0.00000 0.00005 0.00003 0.00001 0.00010 0.00008 0.00006 0.00007 -0.00005 0.00002 -0.00002 0.00006 -0.00001 0.00012 -0.00001 0.00017 -0.00003 -0.00006 0.00007 0.00011 0.00007 -0.00001 0.00002 0.00008 0.00003 0.00002 0.00006 0.00012 -0.00002 0.00003 0.00002 0.00012 0.00005 0.00007 0.00005 -0.00005 -0.00004 -0.00005 0.00009 -0.00004 0.00009 -0.00011 -0.00003 0.00006 -0.00004 0.00009 0.00004 -0.00005 0.00017 0.00007 -0.00005 -0.00012 0.00000 -0.00016 0.00014 0.00007 0.00001 0.00001 -0.00006 -0.00014 -0.00012 -0.00003 0.00004 0.00006 0.00021 -0.00011 0.00009 0.00009 -0.00012 -0.00007 0.00013 0.00010 -0.00013 0.00002 -0.00009 0.00010 0.00000 -0.00004 0.00005 0.00010 0.00009 -0.00009 -0.00011 0.00004 -0.00010 0.00007 -0.00004 0.00007 -0.00004 0.00160 0.00144 0.00151 0.00165 0.00148 0.00155 0.00170 0.00154 0.00161 -0.00057 -0.00055 -0.00043 -0.00054 -0.00052 -0.00040 -0.00067 -0.00065 -0.00053 0.00056 0.00055 0.00051 0.00053 0.00052 0.00048 0.00059 0.00058 0.00054 0.00077 0.00065 0.00081 0.00093 0.00081 0.00097 0.00085 0.00073 0.00089 0.00092 0.00106 0.00113 0.00077 0.00091 0.00099 0.00087 0.00101 0.00109 0.00026 0.00014 0.00018 0.00034 0.00022 0.00026 0.00028 0.00016 0.00020 0.00124 0.00140 0.00114 0.00146 0.00162 0.00136 0.00115 0.00131 0.00105 0.00015 0.00006 -0.00001 0.00011 0.00002 -0.00006 0.00017 0.00008 0.00000 0.00012 -0.00002 0.00001 -0.00003 0.00010 0.00000 0.00012 0.00006 0.00019 -0.00005 -0.00002 0.00008 0.00012 0.00013 -0.00004 0.00000 0.00016 0.00002 0.00001 0.00006 0.00015 -0.00003 0.00002 0.00001 0.00015 0.00005 0.00009 0.00005 -0.00008 0.00009 -0.00003 0.00002 -0.00016 0.00014 0.00005 -0.00002 -0.00002 -0.00008 0.00002 0.00005 -0.00010 0.00021 0.00007 -0.00006 -0.00011 0.00000 -0.00016 0.00013 0.00013 0.00004 -0.00003 -0.00010 -0.00022 -0.00011 -0.00001 0.00003 0.00004 0.00029 -0.00010 0.00011 0.00004 -0.00014 -0.00008 0.00020 0.00013 -0.00013 -0.00001 -0.00011 0.00013 -0.00002 -0.00007 0.00007 0.00013 0.00013 -0.00012 -0.00015 0.00004 -0.00009 0.00008 -0.00006 0.00010 -0.00007 0.00156 0.00147 0.00150 0.00159 0.00151 0.00154 0.00180 0.00171 0.00174 -0.00079 -0.00078 -0.00063 -0.00087 -0.00086 -0.00071 -0.00096 -0.00094 -0.00079 0.00137 0.00133 0.00131 0.00136 0.00131 0.00130 0.00127 0.00122 0.00121 -0.00040 -0.00058 -0.00029 -0.00035 -0.00053 -0.00024 -0.00037 -0.00055 -0.00027 0.00014 0.00028 0.00039 -0.00003 0.00012 0.00023 0.00006 0.00021 0.00032 -0.00014 -0.00031 -0.00025 -0.00005 -0.00021 -0.00015 -0.00017 -0.00033 -0.00027 0.00114 0.00131 0.00100 0.00140 0.00158 0.00126 0.00101 0.00119 0.00087 0.00019 0.00008 -0.00001 0.00016 0.00005 -0.00004 0.00027 0.00016 0.00007 2.93841 2.93893 2.94271 2.10518 2.92111 2.09789 2.09914 2.91836 2.09658 2.09616 2.92133 2.09337 2.09332 2.92221 2.09899 2.09571 2.91779 2.09636 2.09663 2.08867 2.08974 2.09180 2.08940 2.08951 2.08960 2.09105 2.08949 2.09113 1.91582 1.97307 1.86973 1.97248 1.86790 1.85794 2.01000 1.91200 1.88714 1.90607 1.89415 1.84740 2.00348 1.88513 1.91014 1.90040 1.91054 1.84758 2.01278 1.89880 1.89812 1.90134 1.90196 1.84337 1.97009 1.90921 1.92155 1.90558 1.89869 1.85511 1.97301 1.90488 1.90424 1.91254 1.91210 1.85321 1.95200 1.93703 1.93751 1.87491 1.87913 1.88013 1.95070 1.95036 1.93055 1.87853 1.87510 1.87504 1.93691 1.94743 1.93696 1.88125 1.87725 1.88120 3.04589 -1.08102 0.92451 -1.01748 1.13880 -3.13886 1.02364 -3.10326 -1.09774 -3.04874 -0.92516 1.07852 1.01430 3.13788 -1.14163 -1.02533 1.09825 3.10192 -1.09740 3.04418 1.04450 1.09222 -1.04939 -3.04907 3.13772 0.99612 -1.00356 -3.01844 -0.89309 1.13935 1.10533 -3.05250 -1.02006 -0.90086 1.22450 -3.02625 -1.15157 3.03809 0.94765 3.01638 0.92285 -1.16760 1.00415 -1.08937 3.10337 1.05361 -1.05287 -3.14108 -3.08933 1.08738 -1.00083 -1.08624 3.09046 1.00226 -3.12498 1.02508 -0.99288 1.03081 -1.10232 -3.12028 -0.98674 -3.11987 1.14535 1.04383 -3.14094 -1.04256 -3.11051 -1.01210 1.08628 -1.08386 1.01455 3.11293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000015 0.007637 0.001964 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.780620e-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 1 1 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 2 3 4 10 5 11 12 7 13 14 8 15 16 6 17 18 9 19 20 21 22 23 24 25 26 27 28 29 1.5549 1.5552 1.5572 1.114 1.5457 1.1102 1.1108 1.5443 1.1094 1.1093 1.5459 1.1077 1.1077 1.5463 1.1108 1.109 1.5439 1.1093 1.1095 1.1052 1.1058 1.1069 1.1057 1.1057 1.1057 1.1065 1.1057 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 5 5 11 1 1 1 7 7 13 1 1 1 8 8 15 2 2 2 6 6 17 5 5 5 9 9 19 3 3 3 21 21 22 4 4 4 24 24 25 6 6 6 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 3 4 10 4 10 10 5 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 6 17 18 17 18 18 9 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 109.7728 113.043 107.1291 113.0135 107.0315 106.4441 115.1615 109.551 108.1261 109.2146 108.5257 105.8457 114.7967 107.9979 109.4391 108.8884 109.4722 105.8585 115.3331 108.7854 108.7472 108.9366 108.9764 105.6232 112.8901 109.3959 110.0974 109.1797 108.7847 106.2733 113.0504 109.1356 109.1026 109.5886 109.5597 106.1699 111.834 110.9909 111.0114 107.4311 107.6583 107.7243 111.7707 111.7435 110.6051 107.6243 107.4423 107.4407 110.9747 111.5849 110.9749 107.7909 107.553 107.7887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 10 10 10 2 2 2 4 4 4 10 10 10 2 2 2 3 3 3 10 10 10 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 5 5 5 19 19 19 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 5 11 12 5 11 12 5 11 12 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 6 17 18 6 17 18 6 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 9 19 20 9 19 20 9 19 20 27 28 29 27 28 29 27 28 174.4275 -62.0219 52.8842 -58.3885 65.162 -179.9318 58.5476 -177.9019 -62.9957 -174.6343 -52.9631 61.8303 58.1653 179.8365 -65.3701 -58.6926 62.9786 177.772 -62.9548 174.3426 59.7701 62.5017 -60.2008 -174.7733 179.7058 57.0033 -57.5692 -172.9211 -51.1369 65.297 63.3506 -174.8652 -58.4313 -51.5943 70.1899 -173.3762 -65.9876 174.0539 54.2739 172.8271 52.8687 -66.9113 57.5301 -62.4284 177.7916 60.3751 -60.3076 -179.9563 -177.0029 62.3143 -57.3343 -62.2277 177.0895 57.4409 -179.1135 58.6572 -56.9451 58.9804 -63.2489 -178.8512 -56.5944 -178.8236 65.574 59.7962 -179.9674 -59.7336 -178.2283 -57.9919 62.2419 -62.116 58.1204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0963 AuxInfo=1/0/N:9,7,8,6,3,4,5,2,1/E:(2,3)(5,6)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s3;s4;s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.547189 0.000000 1.545111 2.541100 0.000000 1.543527 2.587989 2.551934 0.000000 2.600123 1.532407 3.942174 3.112075 0.000000 3.937749 2.524619 5.060979 4.540849 1.530129 0.000000 2.568304 3.918998 1.523134 3.039742 5.161780 6.427519 0.000000 2.570871 3.146313 3.099329 1.522918 3.746131 4.896206 3.683586 0.000000 5.120820 3.879423 6.403899 5.468041 2.521716 1.520565 7.677209 5.853767 0.000000 1.099036 2.141554 2.146154 2.135887 2.822924 4.207255 2.777501 3.479829 5.246796 0.000000 2.176875 1.097061 2.764038 2.896896 2.158934 2.742838 4.215360 2.887218 4.149144 3.054717 0.000000 2.158194 1.098138 2.724581 3.511761 2.147485 2.717090 4.131015 4.139863 4.142913 2.443146 1.751523 0.000000 2.158919 2.719536 1.097636 3.487914 4.158712 5.084446 2.132363 4.101156 6.489229 2.456387 3.033186 2.441626 0.000000 2.191486 2.800431 1.095781 2.866583 4.253922 5.207219 2.154282 2.836334 6.602108 3.069406 2.573377 3.082776 1.752243 0.000000 2.180033 3.526614 2.799254 1.095714 4.087224 5.564245 2.691281 2.146119 6.445792 2.445803 3.896734 4.321056 3.779142 3.243180 0.000000 2.173132 2.828941 3.496597 1.095907 2.767984 4.219225 4.015826 2.143550 4.877247 2.447350 3.273309 3.803877 4.307911 3.870869 1.736691 0.000000 2.824031 2.163348 4.235185 3.399098 1.096387 2.164173 5.276014 4.377087 2.768544 2.604735 3.065670 2.506773 4.366507 4.784749 4.187801 2.915519 0.000000 2.872087 2.168808 4.291153 2.799364 1.095195 2.147084 5.382195 3.241771 2.724434 3.224387 2.509232 3.060796 4.748279 4.496285 3.793924 2.219833 1.766893 0.000000 4.212401 2.769208 5.154973 5.118938 2.163817 1.096099 6.549779 5.592396 2.147112 4.355408 3.093326 2.504482 4.942011 5.372208 6.087431 4.918923 2.504591 3.057805 0.000000 4.216742 2.745135 5.162630 4.721658 2.164307 1.096243 6.598946 4.733302 2.145205 4.729700 2.506116 3.027346 5.241961 5.074775 5.802436 4.532552 3.070818 2.504521 1.765040 0.000000 2.927497 4.343449 2.179864 2.818574 5.472058 6.803446 1.093600 3.226733 7.978094 3.281822 4.517179 4.784830 3.055747 2.480094 2.245986 3.820124 5.657956 5.475099 7.084438 6.904687 0.000000 3.502151 4.686605 2.156605 4.078693 6.042296 7.200929 1.095062 4.532251 8.527871 3.723127 4.874361 4.732768 2.399774 2.515598 3.746773 5.085637 6.191102 6.337321 7.223626 7.308631 1.761685 0.000000 2.771908 4.193079 2.173267 3.287594 5.254961 6.592183 1.094427 4.283034 7.740961 2.534453 4.731789 4.330576 2.538931 3.071958 2.786646 4.071049 5.139155 5.525696 6.664545 6.934539 1.778559 1.770453 0.000000 2.847203 2.839242 3.498706 2.180039 3.292040 4.183774 4.417363 1.093447 5.138983 3.827322 2.316833 3.856366 4.339310 3.102171 3.070669 2.521501 4.132375 2.757571 4.946331 3.850764 4.134658 5.213071 5.040111 0.000000 2.870908 3.570702 2.810794 2.181604 4.494847 5.579759 3.246075 1.093272 6.686389 3.840590 3.177310 4.403468 3.830684 2.281951 2.513847 3.069000 5.141410 4.163645 6.152864 5.331597 2.715704 3.902899 4.061816 1.776770 0.000000 3.506804 4.121907 4.086605 2.153398 4.469905 5.614272 4.423971 1.095242 6.374616 4.279064 3.891659 5.157716 5.127456 3.849148 2.459124 2.443707 5.038811 3.756224 6.416443 5.450369 3.760855 5.279666 4.950374 1.763321 1.762029 0.000000 5.288274 4.193826 6.642231 5.321948 2.784738 2.168913 7.846740 5.562220 1.094645 5.501898 4.355621 4.700847 6.898474 6.773760 6.290045 4.619990 3.137310 2.534086 3.065836 2.500362 7.999690 8.756272 7.950549 4.828616 6.482172 5.914201 0.000000 6.035560 4.678207 7.217620 6.458616 3.472465 2.159294 8.561556 6.734542 1.094459 6.201242 4.816644 4.803266 7.216764 7.341602 7.465586 5.923161 3.768103 3.730640 2.472958 2.473047 8.900993 9.355041 8.668566 5.929642 7.513699 7.273337 1.771893 0.000000 5.282976 4.208842 6.635418 5.676501 2.781821 2.168519 7.803804 6.311336 1.094742 5.179409 4.719901 4.380657 6.671921 7.000296 6.552227 4.997842 2.578199 3.081326 2.504555 3.064351 8.154415 8.684173 7.712962 5.743677 7.175158 6.816956 1.774755 1.772124 0.000000 2.9509235 0.6479538 0.5810623 -9.87378 -9.87005 -9.86998 -9.86924 -0.73902 -0.70801 -0.66798 -0.65171 -0.59971 -0.55449 -0.53858 -0.50910 -0.47419 -0.42545 -0.41092 -0.39926 -0.37591 -0.36873 -0.35299 -0.35114 -0.34378 -0.32289 -0.31470 -0.30945 -0.30613 -0.28939 -0.28488 -0.28241 -0.27093 -0.25981 -0.25521 -0.24759 0.08215 0.09232 0.09752 0.10293 0.11661 0.12810 0.13346 0.14120 0.15211 0.15673 0.16589 0.16786 0.17072 0.17328 0.18104 0.18646 0.18772 0.19671 0.19725 0.20402 0.21091 0.22061 0.22326 0.23462 0.24056 0.25441 0.26539 0.26815 0.27507 0.27935 0.27992 0.30224 0.31566 0.32191 0.32983 0.34204 0.34440 0.35435 0.36485 0.38657 0.40505 0.42706 0.43803 0.44777 0.45965 0.47889 0.50610 0.51758 0.51851 0.54003 0.55928 0.58556 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|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 1.17434 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0.51640 0.26655 0.51576 0.27220 -0.0220 -0.1189 0.0308 0.1247 -62.0162 -60.1532 -60.5380 0.2158 0.1299 -0.2677 -1.1137 0.7493 0.3645 0.2158 0.1299 -0.2677 3.4955 -4.9860 1.9748 -0.3633 -2.3525 -3.3380 -0.1349 -2.2189 1.8765 1.3708 -2297.4892 -460.1049 -204.2390 14.2645 7.2804 0.8956 6.8060 2.7843 -3.1256 -447.9897 -406.2891 -115.9777 1.0646 1.9201 0.0904 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 0 108.0963 AuxInfo=1/0/N:9,7,8,6,3,4,5,2,1/E:(2,3)(5,6)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s3;s4;s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.554876 0.000000 1.555228 2.544107 0.000000 1.557211 2.595770 2.595621 0.000000 2.617376 1.545731 3.958892 3.141742 0.000000 3.984387 2.576762 5.108618 4.613067 1.546299 0.000000 2.611161 3.954474 1.544298 3.131381 5.215307 6.501220 0.000000 2.621989 3.189835 3.185052 1.545910 3.819354 5.041170 3.802308 0.000000 5.192514 3.957971 6.476895 5.570348 2.577660 1.543943 7.778255 6.031038 0.000000 1.114032 2.163112 2.162112 2.155953 2.826475 4.214878 2.818673 3.535680 5.270346 0.000000 2.192120 1.110158 2.795459 2.884313 2.179733 2.846317 4.269212 2.897900 4.267331 3.088139 0.000000 2.173945 1.110752 2.698141 3.534549 2.171196 2.743169 4.136294 4.185474 4.203690 2.488702 1.771895 0.000000 2.171543 2.696331 1.109363 3.532124 4.135829 5.068136 2.173649 4.180646 6.496224 2.484776 3.046751 2.375238 0.000000 2.190314 2.791861 1.109262 2.883720 4.269829 5.277283 2.181146 2.892743 6.700155 3.085630 2.583651 3.043709 1.770223 0.000000 2.182408 3.535058 2.831424 1.107720 4.116586 5.629899 2.773057 2.174472 6.540578 2.447586 3.893839 4.340761 3.826178 3.257467 0.000000 2.181876 2.827688 3.535006 1.107675 2.780203 4.264655 4.108766 2.174956 4.954179 2.450776 3.251265 3.825840 4.338037 3.890956 1.764900 0.000000 2.803952 2.182529 4.216430 3.378987 1.110757 2.180222 5.280072 4.407307 2.812779 2.559220 3.095608 2.569179 4.328533 4.773743 4.156079 2.873548 0.000000 2.921879 2.190260 4.350672 2.858169 1.109001 2.173781 5.490679 3.326875 2.787100 3.263938 2.508884 3.093561 4.769655 4.543128 3.862351 2.260938 1.775958 0.000000 4.225615 2.807068 5.154641 5.162415 2.178596 1.109337 6.562525 5.713808 2.182393 4.328182 3.200110 2.513352 4.874840 5.404146 6.115762 4.942465 2.526699 3.088781 0.000000 4.288099 2.793126 5.240267 4.827826 2.178276 1.109482 6.710769 4.916057 2.182129 4.766744 2.609845 3.022637 5.243024 5.173453 5.910460 4.612075 3.093784 2.535380 1.774006 0.000000 2.943924 4.372975 2.208172 2.879444 5.520642 6.893349 1.105244 3.337939 8.094231 3.279861 4.568815 4.791967 3.106132 2.529922 2.283205 3.885031 5.639036 5.577207 7.116953 7.048031 0.000000 3.560963 4.734896 2.197950 4.168093 6.107086 7.285656 1.105766 4.636799 8.639086 3.795781 4.936629 4.751313 2.479345 2.548919 3.828020 5.181407 6.218553 6.449756 7.250351 7.423818 1.782271 0.000000 2.843128 4.249645 2.199104 3.423751 5.326033 6.659725 1.106950 4.437160 7.834448 2.599116 4.806483 4.355613 2.571059 3.108360 2.919955 4.208590 5.156757 5.662507 6.660928 7.040723 1.785818 1.786990 0.000000 2.912543 2.898025 3.591349 2.209117 3.381329 4.356987 4.538487 1.105653 5.342776 3.898249 2.335135 3.913724 4.416966 3.165816 3.108417 2.552233 4.190883 2.841170 5.103943 4.056719 4.252567 5.321877 5.194783 0.000000 2.911646 3.597294 2.891119 2.208825 4.554727 5.712523 3.360657 1.105717 6.853909 3.894987 3.176180 4.422193 3.907648 2.331374 2.551848 3.108604 5.164384 4.240827 6.257434 5.501230 2.844079 3.997721 4.205516 1.784765 0.000000 3.568241 4.182639 4.178578 2.194421 4.568282 5.786971 4.550975 1.105692 6.586951 4.342671 3.917051 5.221907 5.217351 3.913358 2.502630 2.503905 5.087750 3.870047 6.564599 5.665708 3.878145 5.388925 5.119079 1.782669 1.782702 0.000000 5.383987 4.278185 6.748940 5.449613 2.844686 2.197993 7.993726 5.757977 1.106508 5.553155 4.463378 4.768621 6.940025 6.898106 6.418934 4.722224 3.180445 2.600599 3.108614 2.548137 8.161971 8.909908 8.098610 5.040139 6.671864 6.150186 0.000000 6.125041 4.776072 7.308973 6.582864 3.541338 2.205051 8.676295 6.945099 1.105663 6.236489 4.968357 4.873695 7.233609 7.467085 7.580950 6.019028 3.826837 3.806287 2.530771 2.531205 9.040230 9.479617 8.765979 6.169866 7.716011 7.521110 1.787308 0.000000 5.333393 4.287067 6.681894 5.749018 2.844219 2.198028 7.868338 6.455934 1.106550 5.178291 4.834516 4.461236 6.664317 7.073675 6.608579 5.046153 2.627018 3.144663 2.549348 3.108538 8.221247 8.764582 7.767861 5.920403 7.311263 6.991149 1.785314 1.787317 0.000000 2.8016212 0.6317024 0.5629962 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= 129 129 129 129 129 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 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= 4465 NPrTT= 21570 LenC2= 4271 LenP2D= 14671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.09D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -354.107390680052 -354.210931587878 -0.103540907826 -354.438785932468 -0.227854344590 -354.438995486067 -0.000209553600 -354.439899748214 -0.000904262147 -354.439910238139 -0.000010489925 -354.439911033174 -0.000000795035 -354.440064581094 -0.000153547921 -354.440064705805 -0.000000124711 -354.440064707336 -0.000000001531 -354.440064709946 -0.000000002610 -354.440064710075 -0.000000000129 -354.440064710080 -0.000000000005 -354.440064710 13 3.528438862111e+02 -1.783644800691e+03 5.949498085705e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451978. IVT= 71128 IEndB= 71128 NGot= 4160749568 MDV= 4124421571 LenX= 4124421571 LenY= 4124404230 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.65964832e-03 -4.67705436e-02 1.20983210e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 0.000921886 0.001387885 -0.003860657 0.005568858 0.002720008 0.004918136 -0.004824684 -0.003589965 0.004804010 -0.003946045 -0.002242619 0.000556411 0.003732689 -0.003866409 -0.009030484 0.000043264 0.002089662 0.005294185 0.004993280 -0.000658015 -0.003162656 0.000947056 0.006726712 0.000422803 -0.006279527 -0.000868229 -0.001657083 0.000411669 -0.004856110 0.007846391 0.000240185 0.003448424 -0.007362506 -0.000105237 -0.007795063 -0.001176694 -0.003368972 -0.007170828 -0.002082779 -0.001203235 0.003746266 -0.006929497 0.006512753 -0.001476554 0.003703312 -0.006480835 0.001611953 0.004406875 -0.000808728 -0.002079691 0.008051673 0.000371515 0.008072642 0.001977723 0.000741991 -0.008023623 -0.001895768 0.002161410 0.001552493 -0.007747735 0.002863283 0.006680434 0.001815860 0.006500218 -0.003673289 -0.002044259 0.000195771 -0.001614636 0.007376971 -0.005445669 -0.000611893 -0.005143066 0.004996245 -0.002176873 -0.005417289 0.001082664 0.007588724 0.000037306 -0.000375786 0.007288966 0.001215687 -0.008082738 -0.000507409 -0.001942332 -0.001363281 -0.001702964 0.007025460 0.009030484 0.004413597 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -354.444512724617 -354.444530551072 -0.000017826455 -354.444530553137 -0.000000002064 -354.444530571093 -0.000000017956 -354.444530571957 -0.000000000864 -354.444530571993 -0.000000000036 -354.444530571998 -0.000000000005 -354.444530572 7 3.523188487449e+02 -1.770495120007e+03 5.886952094211e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451978. IVT= 71128 IEndB= 71128 NGot= 4160749568 MDV= 4124421571 LenX= 4124421571 LenY= 4124404230 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -9.889310 -9.884299 -9.881927 -9.881205 -9.880865 -9.879204 -9.876242 -9.875760 -9.875247 -0.733198 -0.700311 -0.662808 -0.646942 -0.597745 -0.553576 -0.538809 -0.506262 -0.472149 -0.419813 -0.404774 -0.394703 -0.372442 -0.364814 -0.350623 -0.349900 -0.341264 -0.322023 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|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 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-463.7648 -418.9196 -121.2109 2.7973 2.5925 -1.8881 0 -354.4445306 7.355E-9 2.875E-5 -0.6435384,0.4676246,0.1759138,0.0807269,0.0649769,-0.1982648 C01 [X(C9H20)] -0.004953 -0.0332631 0.013818 @ 0.000034327 0.000051655 0.000008130 -0.000012126 0.000001566 -0.000040170 -0.000041996 0.000028138 -0.000011498 0.000018272 -0.000034267 -0.000016580 -0.000020351 0.000071851 0.000083126 0.000041415 -0.000047114 -0.000090602 -0.000044149 0.000027734 0.000057894 -0.000010732 -0.000074025 0.000015066 0.000012007 0.000024954 0.000030686 -0.000000138 -0.000022558 -0.000026880 -0.000000429 0.000009907 -0.000000322 -0.000006617 -0.000037487 -0.000007336 0.000005138 -0.000060558 -0.000019954 0.000010218 -0.000006723 0.000014864 0.000025594 0.000005477 0.000028579 -0.000012138 0.000018158 0.000035185 0.000008728 -0.000032560 -0.000024837 -0.000000836 -0.000001020 -0.000011259 -0.000020916 -0.000002687 0.000009325 -0.000003347 0.000023664 -0.000006396 0.000017236 0.000015379 0.000000560 0.000030225 -0.000022955 -0.000033272 -0.000005729 -0.000017261 -0.000015636 -0.000013804 0.000013157 0.000015344 0.000014186 0.000021655 0.000019839 0.000011204 0.000048686 0.000012446 -0.000004070 0.000020683 -0.000008572 -0.000020646 -0.000007270 -0.000024802 -0.000010527 -0.000016182 0.000007072 108.0963 AuxInfo=1/0/N:9,7,8,6,3,4,5,2,1/E:(2,3)(5,6)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s3;s4;s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000051806 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:9,7,8,6,3,4,5,2,1/E:(2,3)(5,6)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s3;s4;s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15351.inp" -scrdir="/scratch/" chk=000051806-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 000051806 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 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 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 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 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| 0.000115 0.000033 0.010140 0.002916 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.194969e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 475.0365420637 130 296 130 37 37 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 0 108.0963 AuxInfo=1/0/N:9,7,8,6,3,4,5,2,1/E:(2,3)(5,6)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s3;s4;s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.554876 0.000000 1.555227 2.544106 0.000000 1.557211 2.595770 2.595620 0.000000 2.617377 1.545732 3.958892 3.141742 0.000000 3.984388 2.576762 5.108618 4.613067 1.546299 0.000000 2.611160 3.954474 1.544298 3.131380 5.215307 6.501220 0.000000 2.621989 3.189835 3.185052 1.545911 3.819354 5.041170 3.802308 0.000000 5.192515 3.957971 6.476895 5.570348 2.577660 1.543943 7.778255 6.031038 0.000000 1.114032 2.163111 2.162111 2.155953 2.826476 4.214878 2.818672 3.535680 5.270346 0.000000 2.192120 1.110158 2.795459 2.884312 2.179733 2.846317 4.269212 2.897900 4.267331 3.088138 0.000000 2.173944 1.110752 2.698140 3.534548 2.171196 2.743169 4.136293 4.185474 4.203690 2.488701 1.771896 0.000000 2.171544 2.696331 1.109364 3.532124 4.135830 5.068136 2.173650 4.180646 6.496224 2.484776 3.046751 2.375237 0.000000 2.190313 2.791861 1.109262 2.883719 4.269829 5.277283 2.181145 2.892743 6.700155 3.085629 2.583651 3.043709 1.770223 0.000000 2.182408 3.535058 2.831423 1.107720 4.116586 5.629899 2.773056 2.174472 6.540579 2.447586 3.893839 4.340761 3.826179 3.257467 0.000000 2.181876 2.827688 3.535005 1.107675 2.780203 4.264656 4.108765 2.174956 4.954179 2.450776 3.251264 3.825840 4.338037 3.890955 1.764899 0.000000 2.803952 2.182529 4.216430 3.378987 1.110757 2.180223 5.280072 4.407307 2.812779 2.559220 3.095607 2.569179 4.328533 4.773743 4.156079 2.873548 0.000000 2.921879 2.190259 4.350672 2.858169 1.109000 2.173782 5.490679 3.326875 2.787101 3.263938 2.508883 3.093561 4.769655 4.543128 3.862351 2.260939 1.775958 0.000000 4.225616 2.807069 5.154641 5.162415 2.178597 1.109337 6.562525 5.713809 2.182393 4.328182 3.200110 2.513352 4.874841 5.404147 6.115763 4.942466 2.526699 3.088781 0.000000 4.288099 2.793126 5.240267 4.827826 2.178275 1.109482 6.710770 4.916057 2.182128 4.766744 2.609845 3.022638 5.243024 5.173453 5.910460 4.612075 3.093784 2.535380 1.774006 0.000000 2.943924 4.372974 2.208172 2.879443 5.520642 6.893349 1.105244 3.337939 8.094231 3.279861 4.568815 4.791967 3.106133 2.529922 2.283204 3.885030 5.639035 5.577206 7.116953 7.048031 0.000000 3.560963 4.734896 2.197951 4.168092 6.107086 7.285656 1.105766 4.636800 8.639086 3.795781 4.936629 4.751312 2.479345 2.548918 3.828020 5.181407 6.218553 6.449755 7.250351 7.423818 1.782271 0.000000 2.843127 4.249645 2.199104 3.423750 5.326033 6.659725 1.106949 4.437160 7.834447 2.599115 4.806483 4.355612 2.571060 3.108360 2.919955 4.208590 5.156757 5.662506 6.660929 7.040723 1.785817 1.786991 0.000000 2.912542 2.898025 3.591348 2.209117 3.381328 4.356987 4.538487 1.105653 5.342775 3.898248 2.335134 3.913724 4.416965 3.165816 3.108417 2.552232 4.190882 2.841169 5.103943 4.056718 4.252567 5.321877 5.194782 0.000000 2.911646 3.597294 2.891119 2.208825 4.554728 5.712523 3.360657 1.105717 6.853909 3.894987 3.176180 4.422193 3.907648 2.331374 2.551848 3.108604 5.164384 4.240827 6.257435 5.501230 2.844079 3.997721 4.205516 1.784765 0.000000 3.568241 4.182638 4.178578 2.194421 4.568282 5.786972 4.550975 1.105692 6.586951 4.342671 3.917050 5.221907 5.217351 3.913357 2.502629 2.503905 5.087750 3.870047 6.564600 5.665709 3.878145 5.388924 5.119079 1.782670 1.782702 0.000000 5.383988 4.278185 6.748940 5.449613 2.844686 2.197993 7.993726 5.757977 1.106508 5.553155 4.463378 4.768622 6.940025 6.898107 6.418935 4.722225 3.180445 2.600599 3.108614 2.548136 8.161971 8.909908 8.098610 5.040139 6.671864 6.150187 0.000000 6.125042 4.776073 7.308973 6.582865 3.541338 2.205052 8.676296 6.945099 1.105663 6.236489 4.968358 4.873695 7.233609 7.467086 7.580951 6.019029 3.826837 3.806287 2.530772 2.531205 9.040230 9.479617 8.765979 6.169866 7.716011 7.521111 1.787308 0.000000 5.333393 4.287067 6.681893 5.749018 2.844219 2.198028 7.868338 6.455933 1.106550 5.178291 4.834516 4.461236 6.664317 7.073675 6.608580 5.046154 2.627018 3.144663 2.549348 3.108537 8.221246 8.764581 7.767861 5.920402 7.311263 6.991149 1.785314 1.787317 0.000000 C9H20 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 0 108.0963 AuxInfo=1/0/N:9,7,8,6,3,4,5,2,1/E:(2,3)(5,6)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s5;s3;s4;s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8016215 0.6317023 0.5629962 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= 4465 NPrTT= 21570 LenC2= 4271 LenP2D= 14671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.09D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -354.133790645012 -354.229210923591 -0.095420278579 -354.443326395655 -0.214115472065 -354.443444243459 -0.000117847804 -354.444291101953 -0.000846858494 -354.444300517682 -0.000009415730 -354.444301259485 -0.000000741802 -354.444551379423 -0.000250119938 -354.444551492384 -0.000000112961 -354.444551493682 -0.000000001298 -354.444551496224 -0.000000002542 -354.444551496340 -0.000000000116 -354.444551496350 -0.000000000010 -354.444551496 13 3.523187676116e+02 -1.770495052224e+03 5.886951910522e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451942. IVT= 71092 IEndB= 71092 NGot= 939524096 MDV= 903196135 LenX= 903196135 LenY= 903178794 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= 8515 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37389194. 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= 8515 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= 3.82D-15 1.11D-09 XBig12= 7.99D+01 2.02D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.82D-15 1.11D-09 XBig12= 3.32D+00 2.29D-01. 87 vectors produced by pass 2 Test12= 3.82D-15 1.11D-09 XBig12= 1.03D-02 1.08D-02. 86 vectors produced by pass 3 Test12= 3.82D-15 1.11D-09 XBig12= 6.05D-07 8.84D-05. 26 vectors produced by pass 4 Test12= 3.82D-15 1.11D-09 XBig12= 1.36D-11 2.74D-07. 3 vectors produced by pass 5 Test12= 3.82D-15 1.11D-09 XBig12= 6.16D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 376 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.512 -1.271 92.706 0.126 0.488 85.413 149.103 -0.072 147.087 0.036 -0.527 144.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT908.500S 2017-05-18T23:03:56.000+02:00 -9.88931 -9.88430 -9.88193 -9.88121 -9.88086 -9.87920 -9.87624 -9.87576 -9.87525 -0.73320 -0.70031 -0.66281 -0.64694 -0.59775 -0.55358 -0.53881 -0.50626 -0.47215 -0.41981 -0.40477 -0.39470 -0.37244 -0.36481 -0.35062 -0.34990 -0.34126 -0.32202 -0.31514 -0.30925 -0.30585 -0.28927 -0.28347 -0.28148 -0.26960 -0.26009 -0.25534 -0.25054 0.07905 0.08949 0.09493 0.10041 0.11332 0.12408 0.13078 0.13794 0.14845 0.15381 0.15780 0.16261 0.16514 0.16776 0.17706 0.18183 0.18236 0.19187 0.19223 0.19768 0.20516 0.21499 0.21728 0.22550 0.23341 0.24957 0.25857 0.26501 0.26820 0.27577 0.28077 0.30081 0.31482 0.32027 0.32748 0.33649 0.33808 0.34802 0.36340 0.38094 0.39996 0.41786 0.42544 0.43245 0.45049 0.46904 0.49420 0.50461 0.51159 0.53256 0.55397 0.57507 0.59023 0.62363 0.72243 0.77168 0.85999 0.89553 0.91635 0.95348 0.95653 0.98214 1.00443 1.00941 1.02102 1.07049 1.07481 1.07777 1.08724 1.10151 1.11474 1.12429 1.13772 1.15043 1.16289 1.18871 1.19414 1.20757 1.22121 1.28368 1.31844 1.36889 1.40161 1.52471 22.47994 22.55600 22.58898 22.61947 22.64748 22.67138 22.68022 22.68691 22.70297 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 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 0.041465 -0.416928 -0.401389 -0.428747 -0.367683 -0.355727 -0.718469 -0.720668 -0.698382 0.178755 0.193363 0.182583 0.194532 0.199708 0.205598 0.208422 0.186513 0.197915 0.193660 0.194727 0.218895 0.213498 0.210420 0.220836 0.220446 0.212497 0.209477 0.214942 0.209738 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C 0.220220 -0.040981 -0.007149 -0.014726 0.016745 0.032660 -0.075655 -0.066889 -0.064225 0.00000 -5.12689148e-03 -3.35890379e-02 1.29595258e-02 1.15512014e+02 -1.27113820e+00 9.27060138e+01 1.25506646e-01 4.88043373e-01 8.54129794e+01 -10.4447 -1.5282 -0.0005 -0.0003 0.0005 14.2268 43.5609 64.4146 75.1083 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 42.8381 64.4050 75.0962 105.9630 110.7162 143.8808 215.0343 225.7845 233.8439 246.1480 283.3410 295.5006 328.3192 439.9895 479.6257 531.7008 724.0860 739.3620 750.0914 790.3429 821.9430 884.5136 903.7237 926.2722 962.8277 1002.9277 1021.1285 1025.9130 1037.8464 1055.6809 1082.5775 1093.4246 1145.5192 1155.1999 1165.7457 1210.2990 1239.8895 1254.0040 1266.1023 1274.9968 1288.7911 1290.7454 1323.9101 1338.3433 1347.6073 1352.7649 1353.9421 1387.4287 1389.3661 1392.5901 1458.7885 1464.8082 1469.2354 1472.9608 1476.2762 1477.8581 1480.7883 1485.5089 1486.4140 1489.3967 1496.4740 2928.9928 2950.7098 2954.9514 2965.1301 2967.5698 2971.1007 2973.2700 2978.3449 2985.3339 2990.7200 3004.7097 3014.4138 3023.1696 3032.5775 3065.6709 3067.5236 3069.5167 3069.9847 3070.9920 3073.8527 2.2503 1.8881 2.3422 2.7479 2.1665 1.3784 1.0916 1.1582 2.1313 1.6879 2.4316 2.6472 2.1655 2.6457 2.3489 2.1102 1.1071 1.9088 1.1751 1.2021 1.3737 1.9236 1.5063 1.3944 2.3828 1.3788 1.6034 1.7926 1.7741 2.2768 2.3138 2.1453 1.8597 1.8946 2.6225 1.4822 1.2796 1.2507 1.2040 1.1660 1.1281 1.1743 1.4344 1.4663 1.5819 1.3945 1.5301 1.2168 1.2207 1.2178 1.0699 1.0712 1.0574 1.0587 1.0429 1.0589 1.0702 1.0623 1.0518 1.0678 1.0708 1.0816 1.0593 1.0597 1.0591 1.0584 1.0363 1.0377 1.0382 1.0637 1.0922 1.1015 1.1002 1.1000 1.1034 1.0993 1.1006 1.0987 1.0993 1.0996 1.0996 0.0024 0.0046 0.0078 0.0182 0.0156 0.0168 0.0297 0.0348 0.0687 0.0603 0.1150 0.1362 0.1375 0.3018 0.3184 0.3515 0.3420 0.6148 0.3895 0.4424 0.5468 0.8867 0.7248 0.7049 1.3015 0.8171 0.9851 1.1116 1.1259 1.4950 1.5977 1.5112 1.4378 1.4896 2.0998 1.2792 1.1590 1.1588 1.1371 1.1168 1.1039 1.1527 1.4812 1.5474 1.6926 1.5035 1.6526 1.3800 1.3883 1.3915 1.3415 1.3542 1.3448 1.3533 1.3391 1.3626 1.3826 1.3812 1.3692 1.3956 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