Gaussian 09 GINC-KIMIK2022 CBGUSER 000018312 EM64L-G09RevD.01 27-Apr-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:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s3;s4;s5;s1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3826.inp" -scrdir="/scratch/" chk=000018312.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000018312 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 4 5 10 3 11 12 6 7 13 8 14 15 9 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.5473 1.5457 1.5467 1.0968 1.5431 1.0968 1.0982 1.532 1.5292 1.0972 1.5228 1.0842 1.0951 1.5234 1.0976 1.0953 1.0951 1.0959 1.0943 1.0983 1.0937 1.093 1.0946 1.0953 1.0937 1.0932 1.0933 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 1 1 1 3 3 11 2 2 2 6 6 7 1 1 1 8 8 14 1 1 1 9 9 16 3 3 3 18 18 19 3 3 3 21 21 22 4 4 4 24 24 25 5 5 5 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 4 5 10 5 10 10 3 11 12 11 12 12 6 7 13 7 13 13 8 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 113.6533 111.2405 108.4491 110.2915 107.5493 105.2212 116.1068 109.7712 108.5366 107.7831 108.0075 106.1822 109.6288 112.3449 107.5073 109.6287 108.9711 108.6816 115.2697 109.7458 111.3997 102.3445 109.9332 107.5324 113.686 108.673 110.7808 108.2455 109.5636 105.5335 111.048 109.8825 112.7251 107.4644 108.468 107.0376 108.0563 112.9225 113.8921 105.7545 104.1692 111.2677 111.1696 110.0981 111.6018 107.9694 108.6674 107.1825 112.0626 112.0249 109.4481 108.7604 107.2438 107.0681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 4 4 4 10 10 10 1 1 1 11 11 11 12 12 12 2 2 2 7 7 7 13 13 13 2 2 2 6 6 6 13 13 13 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 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 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 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 11 12 3 11 12 3 11 12 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 6 7 13 6 7 13 6 7 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 -63.3085 59.2098 174.8605 171.491 -65.9907 49.66 56.2383 178.7566 -65.5927 178.7476 63.8734 -55.102 -55.5465 -170.4207 70.6039 58.6903 -56.1838 -175.1592 62.4018 -58.2048 -173.7104 -64.6572 174.7362 59.2306 179.636 59.0293 -56.4762 -56.6008 65.5536 -174.922 179.8415 -58.0041 61.5203 65.5102 -172.3354 -52.8111 -52.0892 -170.8481 69.8598 -175.8508 65.3904 -53.9018 65.3197 -53.4392 -172.7314 146.8538 30.243 -97.9315 -90.9917 152.3975 24.2229 28.0166 -88.5942 143.2312 -50.4964 -170.0997 71.0043 68.5652 -51.0381 -169.9342 -177.3937 63.003 -55.893 60.683 -61.8848 179.5204 -178.4703 58.9619 -59.6329 -63.8624 173.5698 54.975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4372 LenP2D= 15314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.62D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00242 0.00298 0.00345 0.00433 0.00454 0.00474 0.00855 0.03044 0.03208 0.03343 0.03472 0.03647 0.04622 0.04735 0.04762 0.04851 0.05075 0.05149 0.05181 0.05339 0.05430 0.05442 0.05496 0.05517 0.05558 0.05597 0.05608 0.08491 0.08799 0.09471 0.12449 0.12560 0.12953 0.14848 0.15749 0.15953 0.15991 0.16000 0.16001 0.16009 0.16022 0.16029 0.16072 0.16147 0.16170 0.16545 0.18016 0.18353 0.19736 0.21847 0.22531 0.26002 0.27591 0.28313 0.29012 0.29252 0.29641 0.30004 0.31020 0.31965 0.33436 0.33892 0.33943 0.33993 0.34045 0.34097 0.34148 0.34160 0.34204 0.34217 0.34261 0.34271 0.34328 0.34376 0.34401 0.34428 0.34493 0.34559 0.34870 0.38297 RFO step: Lambda=-1.31790183D-07. 1 2 3 0.00163264 0.00000143 0.00000000 0.00000102 0.00000005 0.00000005 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 2.94470 2.93862 2.94853 2.10198 2.95670 2.09708 2.09941 2.92508 2.93028 2.10112 2.92066 2.09007 2.09606 2.92272 2.09670 2.09300 2.09089 2.09057 2.09034 2.09167 2.09093 2.08588 2.09207 2.08993 2.08806 2.08910 2.08825 2.08963 1.98007 1.91899 1.87524 1.96583 1.86593 1.84996 2.08148 1.90529 1.85848 1.88400 1.87121 1.85036 1.97202 1.99204 1.83529 1.94188 1.86384 1.84593 1.99743 1.89544 1.91284 1.88903 1.91332 1.84979 2.01475 1.88817 1.90438 1.90106 1.89920 1.84924 1.94378 1.93103 1.94616 1.88317 1.88139 1.87548 1.92841 1.93572 1.95950 1.88106 1.87670 1.87943 1.93728 1.93522 1.95395 1.87957 1.87850 1.87617 1.94605 1.95122 1.93069 1.88013 1.87645 1.87599 -1.11416 1.06145 3.05195 2.95008 -1.15750 0.83300 0.94437 3.11998 -1.17270 -3.11858 1.05207 -0.96128 -0.92438 -3.03690 1.23292 1.10067 -1.01185 -3.02521 1.18528 -0.94908 -2.95334 -1.04159 3.10723 1.10297 -3.07618 1.07264 -0.93162 -0.73823 1.50352 -2.76463 -2.92407 -0.68232 1.33272 1.37245 -2.66898 -0.65394 -0.90086 -2.99531 1.20157 3.11482 1.02038 -1.06593 1.10848 -0.98597 -3.07228 2.99577 0.91097 -1.19250 -1.03047 -3.11526 1.06445 0.98696 -1.09784 3.08188 -0.93704 -3.02544 1.16255 1.17902 -0.90938 -3.00457 -3.09408 1.10071 -0.99449 1.05177 -1.05411 3.13901 -3.10395 1.07335 -1.01672 -1.09554 3.08176 0.99169 0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00006 0.00005 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00006 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 0.00003 0.00004 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00012 -0.00009 0.00002 -0.00001 0.00002 0.00001 0.00004 0.00020 -0.00005 -0.00005 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00009 -0.00006 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 -0.00003 -0.00002 0.00010 -0.00002 -0.00001 0.00004 -0.00005 0.00000 0.00005 -0.00015 -0.00008 0.00007 -0.00010 0.00009 0.00023 0.00013 -0.00015 -0.00001 -0.00004 -0.00001 0.00008 0.00006 0.00006 -0.00008 -0.00004 0.00003 -0.00003 0.00017 -0.00015 -0.00002 -0.00005 -0.00001 0.00005 -0.00005 0.00012 0.00013 -0.00015 -0.00011 0.00004 0.00004 -0.00003 0.00014 -0.00001 -0.00004 -0.00011 -0.00005 0.00000 0.00003 0.00006 0.00000 -0.00003 -0.00191 -0.00201 -0.00193 -0.00186 -0.00197 -0.00189 -0.00198 -0.00208 -0.00200 0.00102 0.00110 0.00109 0.00100 0.00108 0.00107 0.00109 0.00117 0.00116 0.00045 0.00042 0.00046 0.00050 0.00047 0.00051 0.00048 0.00045 0.00050 0.00110 0.00075 0.00103 0.00119 0.00083 0.00111 0.00115 0.00080 0.00107 0.00016 0.00021 0.00025 0.00049 0.00054 0.00058 0.00023 0.00027 0.00032 0.00064 0.00078 0.00055 0.00027 0.00041 0.00018 0.00046 0.00060 0.00037 -0.00069 -0.00069 -0.00062 -0.00083 -0.00083 -0.00076 -0.00077 -0.00076 -0.00070 0.00017 0.00013 0.00016 0.00026 0.00022 0.00024 0.00021 0.00017 0.00020 0.00002 -0.00009 0.00017 -0.00003 0.00000 -0.00004 -0.00002 -0.00005 -0.00020 0.00010 0.00012 -0.00003 0.00001 0.00004 0.00002 -0.00005 0.00001 -0.00002 0.00000 -0.00008 0.00007 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00026 0.00001 -0.00028 0.00016 0.00000 -0.00020 0.00007 0.00006 -0.00016 0.00004 -0.00006 0.00004 -0.00007 0.00007 0.00001 0.00015 0.00002 -0.00021 -0.00009 0.00005 0.00012 -0.00010 0.00009 -0.00007 0.00017 -0.00007 -0.00003 0.00005 -0.00012 -0.00001 -0.00017 0.00009 0.00013 0.00004 -0.00003 -0.00005 -0.00013 -0.00017 0.00018 0.00013 0.00002 -0.00002 -0.00005 0.00004 -0.00012 0.00000 0.00005 0.00010 0.00009 0.00005 0.00000 -0.00003 -0.00008 -0.00003 0.00049 0.00066 0.00065 0.00007 0.00024 0.00023 0.00046 0.00062 0.00062 -0.00061 -0.00045 -0.00046 -0.00026 -0.00010 -0.00011 -0.00041 -0.00026 -0.00027 0.00171 0.00158 0.00165 0.00124 0.00111 0.00118 0.00127 0.00115 0.00121 -0.00019 0.00002 -0.00019 -0.00036 -0.00015 -0.00036 -0.00039 -0.00018 -0.00040 -0.00023 -0.00023 -0.00031 -0.00040 -0.00040 -0.00048 -0.00024 -0.00023 -0.00031 0.00044 0.00047 0.00049 0.00053 0.00057 0.00059 0.00052 0.00055 0.00057 0.00116 0.00117 0.00110 0.00109 0.00110 0.00103 0.00099 0.00101 0.00094 -0.00008 -0.00013 -0.00012 -0.00002 -0.00007 -0.00006 -0.00007 -0.00012 -0.00011 0.00000 0.00002 0.00008 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00006 0.00006 0.00001 0.00001 0.00005 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00022 0.00003 -0.00031 0.00013 -0.00002 -0.00010 0.00005 0.00004 -0.00011 -0.00001 -0.00005 0.00009 -0.00022 -0.00001 0.00008 0.00005 0.00012 0.00001 0.00004 -0.00010 0.00012 -0.00015 0.00007 0.00001 0.00023 -0.00002 -0.00011 0.00001 -0.00009 -0.00004 0.00000 -0.00006 0.00010 -0.00001 -0.00005 0.00000 -0.00018 -0.00005 0.00031 -0.00002 -0.00009 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00005 0.00003 0.00003 -0.00008 -0.00007 -0.00141 -0.00135 -0.00129 -0.00179 -0.00173 -0.00166 -0.00151 -0.00145 -0.00139 0.00041 0.00065 0.00063 0.00074 0.00098 0.00096 0.00068 0.00091 0.00089 0.00216 0.00200 0.00211 0.00174 0.00158 0.00169 0.00176 0.00160 0.00171 0.00092 0.00077 0.00084 0.00083 0.00069 0.00075 0.00076 0.00061 0.00068 -0.00007 -0.00002 -0.00006 0.00009 0.00014 0.00011 -0.00001 0.00004 0.00000 0.00108 0.00125 0.00105 0.00081 0.00098 0.00078 0.00097 0.00115 0.00094 0.00047 0.00049 0.00048 0.00025 0.00027 0.00027 0.00023 0.00025 0.00024 0.00009 0.00000 0.00004 0.00024 0.00015 0.00018 0.00015 0.00005 0.00009 2.94470 2.93865 2.94861 2.10197 2.95670 2.09706 2.09941 2.92507 2.93028 2.10118 2.92072 2.09007 2.09607 2.92276 2.09672 2.09295 2.09089 2.09057 2.09034 2.09168 2.09094 2.08585 2.09206 2.08991 2.08807 2.08910 2.08822 2.08963 1.98029 1.91902 1.87494 1.96596 1.86590 1.84986 2.08153 1.90533 1.85837 1.88398 1.87116 1.85046 1.97181 1.99203 1.83537 1.94193 1.86396 1.84594 1.99747 1.89534 1.91295 1.88888 1.91339 1.84980 2.01497 1.88815 1.90427 1.90107 1.89910 1.84920 1.94379 1.93098 1.94626 1.88317 1.88134 1.87548 1.92823 1.93567 1.95981 1.88104 1.87661 1.87945 1.93728 1.93523 1.95397 1.87955 1.87851 1.87616 1.94609 1.95127 1.93072 1.88016 1.87637 1.87592 -1.11557 1.06009 3.05066 2.94829 -1.15923 0.83134 0.94286 3.11853 -1.17409 -3.11817 1.05272 -0.96066 -0.92364 -3.03592 1.23388 1.10135 -1.01094 -3.02432 1.18744 -0.94708 -2.95122 -1.03986 3.10881 1.10466 -3.07443 1.07424 -0.92991 -0.73732 1.50429 -2.76379 -2.92324 -0.68163 1.33347 1.37321 -2.66837 -0.65326 -0.90093 -2.99533 1.20151 3.11492 1.02052 -1.06583 1.10847 -0.98593 -3.07228 2.99685 0.91223 -1.19145 -1.02966 -3.11428 1.06523 0.98793 -1.09669 3.08282 -0.93657 -3.02495 1.16303 1.17927 -0.90910 -3.00431 -3.09385 1.10096 -0.99425 1.05187 -1.05411 3.13904 -3.10371 1.07350 -1.01653 -1.09539 3.08181 0.99178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000017 0.006317 0.001633 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.632429e-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 4 5 10 3 11 12 6 7 13 8 14 15 9 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.5583 1.5551 1.5603 1.1123 1.5646 1.1097 1.111 1.5479 1.5506 1.1119 1.5455 1.106 1.1092 1.5466 1.1095 1.1076 1.1065 1.1063 1.1062 1.1069 1.1065 1.1038 1.1071 1.1059 1.105 1.1055 1.1051 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 1 1 1 3 3 11 2 2 2 6 6 7 1 1 1 8 8 14 1 1 1 9 9 16 3 3 3 18 18 19 3 3 3 21 21 22 4 4 4 24 24 25 5 5 5 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 4 5 10 5 10 10 3 11 12 11 12 12 6 7 13 7 13 13 8 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 113.4495 109.95 107.4436 112.6337 106.9096 105.995 119.2601 109.1651 106.4832 107.9451 107.2126 106.0181 112.9886 114.1357 105.1542 111.2616 106.7904 105.764 114.4442 108.6008 109.5974 108.2334 109.625 105.9852 115.4365 108.1839 109.1128 108.9226 108.8159 105.9538 111.3707 110.6401 111.5068 107.8979 107.7956 107.4571 110.4897 110.9088 112.2709 107.7768 107.5273 107.6833 110.9982 110.8798 111.9533 107.6913 107.6303 107.4965 111.5006 111.7969 110.6205 107.7235 107.5125 107.4863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 5 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 4 4 4 10 10 10 1 1 1 11 11 11 12 12 12 2 2 2 7 7 7 13 13 13 2 2 2 6 6 6 13 13 13 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 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 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 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 11 12 3 11 12 3 11 12 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 6 7 13 6 7 13 6 7 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 -63.8367 60.8165 174.8638 169.0271 -66.3197 47.7276 54.1085 178.7617 -67.191 -178.6817 60.2794 -55.0775 -52.963 -174.0018 70.6412 63.064 -57.9748 -173.3318 67.9117 -54.3783 -169.2138 -59.6789 178.0311 63.1956 -176.2523 61.4577 -53.3778 -42.2977 86.1451 -158.4014 -167.537 -39.0941 76.3594 78.6358 -152.9213 -37.4678 -51.6156 -171.6184 68.8446 178.4662 58.4634 -61.0735 63.5111 -56.4917 -176.0286 171.6449 52.1948 -68.3252 -59.0414 -178.4915 60.9885 56.5486 -62.9016 176.5784 -53.6884 -173.3448 66.6093 67.5529 -52.1034 -172.1493 -177.2778 63.0659 -56.98 60.2621 -60.3963 179.8518 -177.8433 61.4983 -58.2536 -62.7698 176.5718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s3;s4;s5;s1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.547288 0.000000 2.622306 1.543078 0.000000 1.545661 2.588857 3.203792 0.000000 1.546703 2.553511 3.964213 2.537620 0.000000 3.050459 2.513239 1.532002 3.755614 4.404406 0.000000 3.189700 2.552180 1.529171 2.996405 4.634948 2.501865 0.000000 2.591808 3.967388 4.608785 1.522790 3.033955 4.856400 4.358614 0.000000 2.570263 3.091332 4.576684 3.094861 1.523421 5.408173 5.059940 3.679351 0.000000 1.096846 2.161326 2.832429 2.148144 2.118060 2.662846 3.529724 2.806444 3.464909 0.000000 2.178374 1.096839 2.148948 2.831504 2.841922 3.451409 2.752201 4.265272 2.796909 3.070427 0.000000 2.163443 1.098180 2.152862 3.515396 2.693464 2.769496 3.477060 4.749065 3.301925 2.510928 1.755118 0.000000 3.527730 2.145609 1.097218 4.196940 4.689656 2.154957 2.148744 5.648138 5.127143 3.790653 2.453445 2.400074 0.000000 2.167213 2.861985 2.912592 1.084175 3.472696 3.315890 2.361280 2.049450 4.116253 2.444737 3.223269 3.860400 3.951061 0.000000 2.196217 2.824731 3.515228 1.095056 2.884448 4.419636 3.109623 2.157556 2.868223 3.072135 2.626751 3.802926 4.348794 1.757805 0.000000 2.164270 2.761509 4.168840 3.479976 1.097594 4.446915 5.139287 4.015714 2.138354 2.418202 3.181562 2.445556 4.746102 4.294107 3.881710 0.000000 2.189557 3.506274 4.785834 2.781901 1.095322 5.022424 5.322719 2.681678 2.153610 2.432015 3.856892 3.690503 5.614733 3.728019 3.264518 1.745954 0.000000 3.263086 2.702409 2.179747 4.320050 4.342154 1.095079 3.464676 5.347121 5.436543 2.749934 3.714955 2.511717 2.538322 4.095962 5.015707 4.114732 4.975199 0.000000 4.102880 3.464552 2.165621 4.631960 5.491935 1.095872 2.783681 5.715473 6.447088 3.715451 4.282908 3.711193 2.445132 4.014766 5.243192 5.532412 6.100843 1.766479 0.000000 2.826238 2.870067 2.199984 3.296523 4.221525 1.094338 2.733761 4.138684 5.372604 2.202473 3.845786 3.289481 3.084835 2.767444 4.147750 4.406050 4.623069 1.776518 1.761043 0.000000 4.249499 3.414065 2.141411 4.077693 5.674011 2.984818 1.098266 5.410731 6.028974 4.542390 3.514722 4.204013 2.277580 3.384068 4.103352 6.110610 6.402654 3.943705 2.875804 3.400469 0.000000 3.203647 2.651113 2.199400 2.742524 4.465354 3.431185 1.093707 4.139858 4.579825 3.835040 2.440810 3.677953 2.713696 2.338374 2.471855 5.111272 5.168129 4.292927 3.844944 3.596828 1.747760 0.000000 3.335295 3.158362 2.210646 2.865476 4.853936 2.575538 1.093019 3.961894 5.468908 3.443571 3.548628 4.094786 3.023415 1.928380 3.218419 5.433031 5.346823 3.637768 2.782375 2.391351 1.728750 1.805027 0.000000 2.797478 4.251912 4.787579 2.172735 3.272143 4.685119 4.708191 1.094552 4.269363 2.571119 4.786828 4.900073 5.866032 2.448524 3.074312 4.063414 2.757547 5.081687 5.525683 3.816650 5.747085 4.729303 4.175601 0.000000 3.520348 4.741358 5.171049 2.159839 4.075550 5.455713 4.603596 1.095315 4.534697 3.748075 4.941153 5.629638 6.204808 2.313154 2.514104 5.086192 3.741985 6.091590 6.188058 4.696490 5.564140 4.310752 4.071667 1.771296 0.000000 2.957363 4.370623 5.286706 2.177467 2.822537 5.640320 5.165459 1.093697 3.222123 3.315000 4.531655 5.035813 6.264443 2.988344 2.490816 3.833677 2.256005 6.003058 6.577043 5.004127 6.235498 4.814467 4.914578 1.777792 1.761724 0.000000 2.856123 3.503210 4.826849 2.791108 2.183349 5.751057 4.974462 3.244369 1.093200 3.823585 3.077112 3.994526 5.453203 3.820402 2.289391 3.067974 2.542472 5.970126 6.741875 5.615205 5.944925 4.327142 5.305302 4.055527 3.907424 2.722771 0.000000 2.864814 2.794384 4.256298 3.539076 2.182928 5.278676 4.837132 4.448336 1.093259 3.825998 2.235450 2.892656 4.591849 4.427696 3.178893 2.491840 3.076032 5.281310 6.257983 5.460672 5.689131 4.332024 5.447498 5.058231 5.255054 4.155472 1.777371 0.000000 3.506714 4.074573 5.595056 4.064224 2.152255 6.344628 6.148896 4.387035 1.095481 4.260794 3.805208 4.098320 6.102041 5.118248 3.866465 2.458845 2.448104 6.256890 7.405727 6.292456 7.114961 5.671188 6.541728 4.902913 5.247911 3.717048 1.762153 1.760207 0.000000 2.0279332 0.9956200 0.8397934 -9.86954 -9.86807 -9.86754 -9.86718 -0.74274 -0.70700 -0.66792 -0.62873 -0.60856 -0.57542 -0.54496 -0.49761 -0.46798 -0.42379 -0.40243 -0.39537 -0.38147 -0.37077 -0.35479 -0.34951 -0.34638 -0.32858 -0.31426 -0.30768 -0.30217 -0.29458 -0.28980 -0.27558 -0.27069 -0.25758 -0.25503 -0.23834 0.08359 0.08812 0.09697 0.10891 0.11256 0.11933 0.13249 0.14114 0.14230 0.15346 0.16133 0.16801 0.17123 0.17665 0.18076 0.18226 0.18665 0.19342 0.20789 0.21144 0.21715 0.21914 0.22543 0.23549 0.24552 0.24999 0.25604 0.27253 0.28628 0.29714 0.30392 0.31694 0.32184 0.32511 0.33347 0.34782 0.35710 0.35941 0.38845 0.40493 0.42658 0.43069 0.44834 0.47184 0.47704 0.48795 0.50396 0.50660 0.53619 0.54660 0.54980 0.56526 0.61078 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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 1.17432 0.81411 0.72396 0.56234 0.86430 0.85893 0.89666 -0.00771 -0.00043 0.08501 1.17429 0.81414 0.72362 0.64016 0.86614 0.88707 0.91133 0.06675 0.18101 0.23596 1.17431 0.81415 0.72546 0.54377 0.87852 0.88099 0.86171 0.08803 0.05682 0.00161 1.17423 0.81419 0.72515 0.60347 0.91121 0.87643 0.89782 0.11842 0.11015 0.17597 1.17427 0.81420 0.72300 0.64076 0.88528 0.90813 0.87820 0.11294 0.15923 0.13389 1.17424 0.81429 0.72705 0.68650 0.91868 0.91884 0.88092 0.23293 0.24562 0.14796 1.17423 0.81427 0.72756 0.68868 0.92409 0.88910 0.90797 0.24309 0.15867 0.22482 1.17421 0.81431 0.72410 0.68604 0.90860 0.90418 0.91189 0.20178 0.19979 0.21394 1.17420 0.81436 0.72542 0.67534 0.91575 0.92051 0.89134 0.22122 0.24407 0.15330 0.52504 0.26359 0.52107 0.25952 0.51990 0.28465 0.52346 0.26776 0.52832 0.24743 0.52059 0.27196 0.51992 0.28247 0.52143 0.26193 0.51648 0.26674 0.51601 0.26902 0.51690 0.26458 0.51726 0.26410 0.51723 0.25384 0.51807 0.26887 0.51564 0.27269 0.51586 0.26964 0.51812 0.26208 0.51765 0.25500 0.51764 0.25282 0.51576 0.27081 0.2691 0.0744 0.0178 0.2798 -61.2155 -60.5500 -60.7961 0.1809 -0.2385 0.0472 -0.3616 0.3039 0.0577 0.1809 -0.2385 0.0472 5.2575 5.8368 0.7279 3.1572 3.6105 -0.6823 -0.2020 1.9540 1.2665 -2.0398 -1327.4508 -589.0702 -320.1540 2.4982 -14.9999 2.9508 6.0877 -7.7210 0.3907 -328.4081 -285.4374 -151.4085 2.1759 1.1168 6.1393 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:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s3;s4;s5;s1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.558266 0.000000 2.694361 1.564619 0.000000 1.555051 2.602871 3.291737 0.000000 1.560293 2.553793 4.012264 2.592334 0.000000 3.098778 2.595319 1.547886 3.681070 4.499274 0.000000 3.515019 2.614694 1.550639 3.441227 4.893953 2.557577 0.000000 2.606912 3.995960 4.736892 1.545546 3.070031 4.830557 4.904865 0.000000 2.626707 3.186645 4.706270 3.155353 1.546635 5.561436 5.288307 3.655779 0.000000 1.112318 2.169010 2.889227 2.159086 2.151334 2.707092 3.908472 2.845468 3.532848 0.000000 2.189768 1.109728 2.179325 2.852080 2.835792 3.519712 2.693079 4.285557 2.884193 3.088463 0.000000 2.155182 1.110959 2.170487 3.522647 2.640480 2.966515 3.491512 4.756772 3.365303 2.500992 1.773730 0.000000 3.544176 2.143322 1.111867 4.323959 4.645769 2.150935 2.139515 5.783640 5.243211 3.733176 2.561174 2.289118 0.000000 2.176847 2.836738 2.953652 1.106017 3.530867 3.132175 2.847194 2.163721 4.187190 2.455047 3.207085 3.842969 4.056488 0.000000 2.192152 2.813071 3.572529 1.109187 2.925179 4.332493 3.415906 2.184158 2.916979 3.082009 2.611587 3.789566 4.503477 1.768968 0.000000 2.178546 2.720848 4.155222 3.531331 1.109528 4.574950 5.292184 4.080876 2.176263 2.464740 3.127804 2.333746 4.572377 4.337084 3.906442 0.000000 2.189269 3.503923 4.836620 2.856212 1.107567 5.070950 5.676389 2.740595 2.173423 2.423612 3.869873 3.622203 5.563901 3.816784 3.355322 1.770113 0.000000 3.208756 2.803173 2.206440 4.147221 4.361339 1.106452 3.527601 5.159701 5.584403 2.589248 3.855365 2.774573 2.525777 3.818595 4.891218 4.197230 4.883161 0.000000 4.181800 3.548780 2.197054 4.618923 5.598195 1.106284 2.801040 5.758912 6.611442 3.793949 4.356564 3.883504 2.468069 3.911129 5.205705 5.649444 6.173576 1.788982 0.000000 2.903249 2.939451 2.207937 3.130198 4.382640 1.106163 2.835067 4.063756 5.506755 2.385394 3.846942 3.516326 3.090595 2.438847 3.938781 4.661570 4.757152 1.787720 1.783725 0.000000 4.505043 3.562103 2.198003 4.432552 5.924969 2.804297 1.106867 5.828200 6.380263 4.740609 3.709515 4.300259 2.452587 3.690709 4.465403 6.251280 6.688259 3.817399 2.592494 3.181356 0.000000 3.868796 2.825155 2.203042 3.774452 5.030394 3.523407 1.106472 5.276338 5.101910 4.503544 2.451555 3.666482 2.501474 3.413528 3.424281 5.446226 5.909979 4.381078 3.813257 3.855335 1.788091 0.000000 3.375219 2.968210 2.218154 2.844630 4.816191 2.845576 1.103803 4.167826 5.229122 3.752921 3.081131 3.997555 3.086763 2.056119 2.857660 5.407773 5.436932 3.869438 3.181171 2.676950 1.783094 1.784553 0.000000 2.832934 4.303583 4.936878 2.200133 3.321375 4.692922 5.310341 1.107074 4.265611 2.626619 4.832488 4.929893 5.978558 2.564955 3.110495 4.155535 2.793019 4.871703 5.605887 3.834500 6.144989 5.856301 4.611318 0.000000 3.556785 4.796152 5.339822 2.197777 4.121579 5.425427 5.211960 1.105941 4.510666 3.807601 4.984418 5.666924 6.422371 2.462219 2.554942 5.159260 3.811382 5.904453 6.237045 4.566151 6.057055 5.564604 4.309299 1.786856 0.000000 2.945081 4.369457 5.383308 2.210550 2.820634 5.626042 5.640746 1.104955 3.134755 3.332428 4.520789 4.999220 6.354221 3.098125 2.531646 3.864995 2.300516 5.840626 6.621661 4.969580 6.639222 5.861715 4.998878 1.785366 1.782926 0.000000 2.912100 3.634617 5.010679 2.851826 2.206254 5.873361 5.299798 3.164800 1.105506 3.874222 3.230331 4.092293 5.683425 3.905461 2.379782 3.108177 2.549882 6.066975 6.893280 5.662316 6.406268 5.075532 5.047545 3.987521 3.825767 2.566292 0.000000 2.917456 2.897876 4.369958 3.548150 2.209631 5.464470 4.904006 4.395350 1.105053 3.911574 2.300699 3.013974 4.726179 4.436883 3.130987 2.548337 3.107222 5.539500 6.442143 5.598642 5.966052 4.543902 5.037201 5.052965 5.190286 4.043582 1.785239 0.000000 3.572879 4.159544 5.711601 4.155581 2.195326 6.512809 6.371558 4.403923 1.105784 4.338649 3.881632 4.139008 6.173713 5.219220 3.954174 2.510113 2.498355 6.416341 7.579382 6.471325 7.456268 6.160866 6.333440 4.928216 5.259684 3.679025 1.783426 1.782762 0.000000 2.0042188 0.9145537 0.7965666 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= 130 130 130 130 130 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 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= 4353 LenP2D= 15160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.79D-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 -354.088153196748 -354.186737387221 -0.098584190474 -354.424648924398 -0.237911537177 -354.425306385850 -0.000657461452 -354.426667405842 -0.001361019992 -354.426681317717 -0.000013911875 -354.426682081118 -0.000000763401 -354.426841556421 -0.000159475303 -354.426841941878 -0.000000385457 -354.426841941018 0.000000000860 -354.426841949041 -0.000000008023 -354.426841949274 -0.000000000233 -354.426841949274 0.000000000000 -354.426841949283 -0.000000000009 -354.426841949 14 3.528954326356e+02 -1.828790397601e+03 6.175175682919e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451718. IVT= 70868 IEndB= 70868 NGot= 939524096 MDV= 903196359 LenX= 903196359 LenY= 903179018 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. 1.05864746e-01 2.92873389e-02 6.99260268e-03 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 -0.008742921 -0.000504559 -0.003212241 -0.001026249 -0.002969306 -0.001348514 -0.015464321 -0.006869786 0.011035136 0.003080609 -0.004696415 0.008298199 0.006572255 0.004826390 -0.000796244 0.011376807 0.004369376 0.000969579 0.022875844 0.001221797 -0.014084462 -0.011078967 0.001930396 -0.001583834 -0.008177033 0.003475732 -0.000113258 0.004647298 -0.003102465 0.007371721 -0.003735969 0.001441812 -0.007141935 -0.001043152 0.006894115 0.004641174 0.003592318 0.005614719 -0.001930891 0.012436358 0.000139990 -0.004556564 -0.000328170 0.002367437 -0.007181275 0.001811371 0.006301220 0.004979042 -0.003312208 -0.005815590 0.003291834 -0.001055077 0.005164776 0.005553465 0.007467135 -0.002336792 0.001690049 -0.004571493 -0.004296551 0.001152321 0.007362780 -0.001042638 -0.004527196 -0.005492293 -0.002461833 -0.002479909 -0.005567058 -0.004360967 0.002852977 0.000341432 -0.000942985 0.007691360 -0.000210972 -0.006636446 -0.002321889 -0.008594176 0.000819432 0.002020866 -0.000681773 -0.005588484 -0.005277056 0.004384529 0.003456361 -0.004238365 -0.006866904 0.003601261 -0.000754090 0.022875844 0.005949310 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -354.439073941764 -354.439150333593 -0.000076391828 -354.439150323211 0.000000010382 -354.439501884075 -0.000351560864 -354.439502673671 -0.000000789596 -354.439502672770 0.000000000901 -354.439502694739 -0.000000021969 -354.439502695394 -0.000000000655 -354.439502695419 -0.000000000024 -354.439502695426 -0.000000000007 -354.439502695 10 3.523148102610e+02 -1.808612633375e+03 6.077656945652e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451718. IVT= 70868 IEndB= 70868 NGot= 939524096 MDV= 903196359 LenX= 903196359 LenY= 903179018 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. (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 -9.894885 -9.888430 -9.881763 -9.880750 -9.878906 -9.875397 -9.874751 -9.874555 -9.872965 -0.734576 -0.700587 -0.662142 -0.626768 -0.605148 -0.572127 -0.546450 -0.495722 -0.464884 -0.416337 -0.399804 -0.392274 -0.375901 -0.363096 -0.352023 -0.346645 -0.345965 -0.328401 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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 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 1.17437 0.81413 0.72297 0.57660 0.85665 0.85109 0.89179 -0.01502 0.00155 0.09961 1.17434 0.81416 0.72234 0.65404 0.85544 0.88297 0.90472 0.06589 0.17745 0.19883 1.17437 0.81416 0.72306 0.56196 0.86484 0.88217 0.84754 0.08441 0.07470 0.00212 1.17430 0.81424 0.72355 0.62657 0.88947 0.86794 0.89542 0.13233 0.10426 0.17199 1.17432 0.81422 0.72167 0.65490 0.87761 0.90008 0.86948 0.10510 0.16190 0.13473 1.17427 0.81433 0.72484 0.69659 0.91166 0.90845 0.87930 0.22718 0.22814 0.15635 1.17427 0.81431 0.72562 0.69266 0.91273 0.89806 0.88740 0.22236 0.19922 0.18568 1.17425 0.81435 0.72310 0.69718 0.89486 0.90203 0.90432 0.19011 0.20568 0.21544 1.17425 0.81439 0.72385 0.68668 0.90631 0.91577 0.88124 0.21918 0.24040 0.15764 0.51852 0.28053 0.51442 0.28660 0.51515 0.29673 0.51782 0.29599 0.51830 0.28424 0.51443 0.28600 0.51463 0.29364 0.51650 0.27478 0.51161 0.27406 0.51129 0.28014 0.51196 0.27647 0.51137 0.28117 0.51172 0.27814 0.51386 0.26866 0.51065 0.27964 0.51113 0.27573 0.51294 0.26635 0.51253 0.26609 0.51277 0.26323 0.51121 0.27720 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 0.026269 -0.450181 -0.029337 -0.400073 -0.414007 -0.721095 -0.712309 -0.721323 -0.719721 0.200953 0.198982 0.188111 0.186193 0.197460 0.199573 0.191728 0.208713 0.214327 0.208571 0.211566 0.207461 0.210135 0.217483 0.209707 0.213141 0.220711 0.221377 0.224001 0.211584 0.00000 4.34340415e-02 5.83216373e-02 2.89278004e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1104 0.1482 0.0735 0.1989 -61.0127 -60.7699 -61.0633 0.3275 -0.0686 0.1265 -0.0641 0.1787 -0.1147 0.3275 -0.0686 0.1265 5.4582 6.5064 0.4341 1.5477 3.4030 0.2496 -0.1514 3.2115 0.5892 -1.1651 -1429.1887 -565.6251 -352.6773 -1.9990 13.4677 4.0628 28.9327 13.9562 20.9779 -342.1494 -312.5018 -155.1552 10.3699 8.2153 6.3271 0 -354.4395027 6.491E-9 1.464E-5 -0.0476455,0.1328913,-0.0852457,0.2435216,-0.0510168,0.0940194 C01 [X(C9H20)] 0.043434 0.0583216 0.0289278 @ 0.000000587 -0.000046202 -0.000027105 0.000010717 -0.000006389 0.000039031 0.000025291 0.000026843 -0.000023021 -0.000010614 0.000013125 -0.000000503 0.000011400 0.000009900 0.000003751 -0.000032964 0.000012696 -0.000000146 -0.000027140 -0.000015435 -0.000000610 0.000000230 -0.000021298 0.000003451 -0.000021158 -0.000004302 0.000005723 0.000026263 0.000007474 0.000000078 0.000008561 -0.000021659 -0.000000442 -0.000007519 0.000004528 0.000003185 0.000005037 0.000034339 -0.000013483 -0.000004647 -0.000000856 0.000015165 0.000005242 -0.000008211 -0.000007490 -0.000002402 0.000005201 -0.000001730 0.000018985 0.000000263 -0.000004613 -0.000001620 0.000007375 0.000000230 -0.000000357 0.000014329 -0.000011273 0.000002023 0.000013153 0.000013358 -0.000002588 0.000008991 0.000013718 -0.000000716 0.000000926 -0.000003088 0.000029945 -0.000001523 -0.000032003 0.000008077 0.000001794 0.000008638 0.000008576 -0.000000021 0.000017767 -0.000003979 -0.000003668 0.000003562 -0.000015535 -0.000009517 0.000004228 -0.000024944 -0.000008577 0.000004021 -0.000004751 -0.000013279 -0.000010399 108.0963 AuxInfo=1/0/N:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s3;s4;s5;s1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000018312 EM64L-G09RevD.01 27-Apr-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:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s3;s4;s5;s1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4472.inp" -scrdir="/scratch/" chk=000018312-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 000018312 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| 0.000380 0.000110 0.078956 0.032255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.980216e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 494.0926115086 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:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s3;s4;s5;s1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.558266 0.000000 2.694362 1.564620 0.000000 1.555051 2.602871 3.291737 0.000000 1.560293 2.553793 4.012264 2.592334 0.000000 3.098778 2.595319 1.547886 3.681070 4.499274 0.000000 3.515019 2.614694 1.550639 3.441226 4.893953 2.557577 0.000000 2.606912 3.995960 4.736893 1.545547 3.070031 4.830556 4.904865 0.000000 2.626706 3.186645 4.706271 3.155353 1.546635 5.561436 5.288307 3.655779 0.000000 1.112317 2.169010 2.889227 2.159086 2.151334 2.707092 3.908472 2.845467 3.532847 0.000000 2.189769 1.109728 2.179326 2.852081 2.835793 3.519712 2.693079 4.285558 2.884193 3.088463 0.000000 2.155182 1.110959 2.170487 3.522647 2.640480 2.966515 3.491512 4.756772 3.365302 2.500992 1.773730 0.000000 3.544176 2.143322 1.111867 4.323958 4.645769 2.150935 2.139515 5.783640 5.243211 3.733176 2.561174 2.289119 0.000000 2.176847 2.836738 2.953652 1.106016 3.530866 3.132175 2.847194 2.163721 4.187189 2.455047 3.207086 3.842969 4.056488 0.000000 2.192152 2.813070 3.572529 1.109186 2.925178 4.332492 3.415906 2.184159 2.916978 3.082008 2.611587 3.789565 4.503477 1.768968 0.000000 2.178546 2.720848 4.155222 3.531332 1.109528 4.574949 5.292184 4.080876 2.176264 2.464740 3.127804 2.333745 4.572377 4.337083 3.906442 0.000000 2.189269 3.503924 4.836621 2.856213 1.107567 5.070951 5.676390 2.740595 2.173423 2.423612 3.869874 3.622203 5.563901 3.816784 3.355323 1.770113 0.000000 3.208756 2.803173 2.206440 4.147221 4.361339 1.106453 3.527601 5.159701 5.584402 2.589249 3.855365 2.774573 2.525777 3.818595 4.891218 4.197229 4.883161 0.000000 4.181801 3.548780 2.197054 4.618923 5.598196 1.106285 2.801041 5.758912 6.611443 3.793950 4.356564 3.883504 2.468069 3.911129 5.205705 5.649444 6.173577 1.788982 0.000000 2.903249 2.939451 2.207937 3.130198 4.382640 1.106162 2.835068 4.063755 5.506755 2.385394 3.846942 3.516326 3.090595 2.438847 3.938781 4.661570 4.757152 1.787720 1.783726 0.000000 4.505044 3.562103 2.198003 4.432551 5.924969 2.804298 1.106867 5.828200 6.380263 4.740609 3.709515 4.300260 2.452587 3.690709 4.465403 6.251281 6.688260 3.817400 2.592494 3.181357 0.000000 3.868797 2.825155 2.203042 3.774452 5.030394 3.523407 1.106472 5.276338 5.101910 4.503545 2.451555 3.666481 2.501473 3.413528 3.424281 5.446227 5.909980 4.381079 3.813258 3.855336 1.788091 0.000000 3.375220 2.968210 2.218154 2.844629 4.816191 2.845576 1.103802 4.167827 5.229122 3.752921 3.081131 3.997555 3.086762 2.056119 2.857659 5.407773 5.436933 3.869438 3.181171 2.676951 1.783094 1.784553 0.000000 2.832933 4.303582 4.936878 2.200133 3.321375 4.692922 5.310341 1.107073 4.265611 2.626618 4.832488 4.929893 5.978557 2.564955 3.110495 4.155535 2.793020 4.871702 5.605887 3.834500 6.144989 5.856302 4.611318 0.000000 3.556785 4.796151 5.339822 2.197777 4.121579 5.425427 5.211960 1.105941 4.510666 3.807600 4.984418 5.666924 6.422370 2.462219 2.554942 5.159260 3.811382 5.904453 6.237045 4.566151 6.057055 5.564604 4.309299 1.786856 0.000000 2.945081 4.369457 5.383308 2.210551 2.820633 5.626041 5.640746 1.104955 3.134755 3.332427 4.520790 4.999219 6.354220 3.098125 2.531646 3.864994 2.300516 5.840626 6.621661 4.969580 6.639222 5.861715 4.998878 1.785366 1.782926 0.000000 2.912100 3.634617 5.010680 2.851826 2.206253 5.873361 5.299798 3.164800 1.105506 3.874221 3.230332 4.092293 5.683425 3.905460 2.379781 3.108177 2.549882 6.066975 6.893280 5.662315 6.406268 5.075532 5.047544 3.987520 3.825766 2.566291 0.000000 2.917457 2.897877 4.369958 3.548151 2.209631 5.464470 4.904006 4.395350 1.105052 3.911574 2.300700 3.013973 4.726180 4.436883 3.130987 2.548338 3.107223 5.539500 6.442143 5.598643 5.966053 4.543902 5.037202 5.052965 5.190286 4.043582 1.785239 0.000000 3.572879 4.159544 5.711602 4.155582 2.195326 6.512809 6.371558 4.403924 1.105784 4.338648 3.881633 4.139008 6.173712 5.219219 3.954174 2.510114 2.498355 6.416341 7.579382 6.471325 7.456269 6.160866 6.333440 4.928216 5.259683 3.679024 1.783426 1.782761 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:8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s3;s4;s5;s1;s2;s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0042185 0.9145537 0.7965666 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= 4353 LenP2D= 15160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.79D-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= 130 130 130 130 130 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -354.124128930992 -354.216832758926 -0.092703827934 -354.437498257242 -0.220665498316 -354.437895058984 -0.000396801742 -354.439171198143 -0.001276139159 -354.439183500026 -0.000012301883 -354.439184242888 -0.000000742862 -354.439270892732 -0.000086649844 -354.439271303998 -0.000000411266 -354.439271304058 -0.000000000060 -354.439271310588 -0.000000006531 -354.439271310839 -0.000000000251 -354.439271310842 -0.000000000003 -354.439271310844 -0.000000000003 -354.439271311 14 3.523159168233e+02 -1.808613711759e+03 6.077659121160e+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=37389166. 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= 8.05D+01 2.61D+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= 3.56D+00 3.54D-01. 87 vectors produced by pass 2 Test12= 3.82D-15 1.11D-09 XBig12= 7.05D-03 7.47D-03. 87 vectors produced by pass 3 Test12= 3.82D-15 1.11D-09 XBig12= 7.38D-07 7.19D-05. 24 vectors produced by pass 4 Test12= 3.82D-15 1.11D-09 XBig12= 2.42D-11 5.67D-07. 3 vectors produced by pass 5 Test12= 3.82D-15 1.11D-09 XBig12= 9.97D-16 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 375 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.136 0.323 94.580 0.266 0.136 89.417 151.336 -0.204 148.067 0.163 0.237 146.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT996.500S 2017-04-27T12:56:59.000+02:00 -9.89486 -9.88840 -9.88173 -9.88074 -9.87889 -9.87540 -9.87474 -9.87454 -9.87296 -0.73456 -0.70057 -0.66215 -0.62677 -0.60514 -0.57213 -0.54645 -0.49572 -0.46488 -0.41629 -0.39978 -0.39226 -0.37590 -0.36309 -0.35202 -0.34665 -0.34597 -0.32840 -0.31189 -0.31122 -0.30384 -0.29492 -0.28981 -0.27809 -0.27264 -0.25648 -0.25349 -0.24412 0.07990 0.08367 0.09739 0.10511 0.11019 0.12055 0.12887 0.13462 0.14333 0.15182 0.15423 0.16306 0.16627 0.17009 0.17126 0.17859 0.18070 0.18373 0.19489 0.20144 0.20727 0.21180 0.22068 0.22501 0.24226 0.24462 0.24919 0.26239 0.27815 0.28997 0.29502 0.29900 0.31990 0.33022 0.33246 0.34286 0.34884 0.35586 0.38068 0.38807 0.40481 0.41512 0.42859 0.44702 0.46189 0.47643 0.49314 0.49429 0.52883 0.54553 0.54939 0.56840 0.59956 0.62795 0.71715 0.77111 0.87247 0.89480 0.91891 0.95273 0.96246 0.98730 1.00737 1.02846 1.04680 1.06378 1.07371 1.08860 1.09793 1.11075 1.12396 1.13217 1.14392 1.16093 1.17410 1.20313 1.21441 1.24170 1.29599 1.30419 1.35264 1.37574 1.40314 1.48243 22.47777 22.55586 22.58690 22.63064 22.64364 22.66893 22.68233 22.69973 22.70645 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 0.026694 -0.450376 -0.028671 -0.400114 -0.413563 -0.721328 -0.712577 -0.721199 -0.719863 0.200921 0.198911 0.188076 0.186029 0.197411 0.199532 0.191642 0.208565 0.214329 0.208589 0.211563 0.207484 0.210137 0.217511 0.209654 0.213112 0.220614 0.221309 0.224013 0.211594 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 0.227615 -0.063388 0.157358 -0.003170 -0.013357 -0.086846 -0.077445 -0.077818 -0.062947 0.00000 4.19104373e-02 -5.10699367e-02 -4.12207421e-02 1.08136117e+02 3.23466916e-01 9.45800822e+01 2.65659902e-01 1.36251664e-01 8.94166696e+01 -34.1499 -25.2791 -14.1967 -0.0006 -0.0006 0.0004 36.6765 78.5224 95.5777 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 32.8692 77.9467 95.5268 128.4743 153.8889 197.5046 211.8541 216.8300 240.4992 245.3644 282.8586 319.7261 348.0523 376.4712 415.2092 497.9982 565.6837 724.3389 764.9127 778.2821 808.2817 863.9090 906.3022 917.2431 939.1872 956.1124 991.1337 1003.7408 1022.7800 1049.5904 1056.8928 1091.3276 1135.3225 1154.8437 1169.7665 1194.6721 1234.1847 1247.9921 1267.5166 1294.6021 1302.5466 1324.7242 1335.8208 1342.5267 1356.9238 1364.3846 1375.1233 1384.6244 1388.4363 1393.2090 1456.4283 1462.5222 1466.5810 1470.6066 1475.3243 1477.5024 1483.2602 1484.4160 1484.9225 1490.3936 1494.9750 2938.8689 2943.2881 2959.2056 2967.7707 2971.5975 2973.0520 2974.8106 2975.2528 2979.7475 3007.0017 3019.2161 3031.2892 3059.8723 3062.5770 3064.2965 3065.2537 3068.1947 3073.2040 3076.2700 3080.3765 2.6633 2.1786 2.1611 1.8688 2.1979 1.1763 1.1858 1.3275 2.3786 1.1127 1.9148 2.0746 1.9724 2.1949 2.3274 2.2515 2.3056 1.8439 1.3886 2.0015 1.5026 1.7523 1.3467 1.3724 1.8556 1.4550 2.0097 1.4647 1.6695 2.2380 1.5710 1.6128 1.9720 2.1625 2.1862 2.0232 1.3904 1.2662 1.1514 1.2130 1.2945 1.4885 1.4384 1.3391 1.4961 1.3370 1.2131 1.2383 1.2113 1.2138 1.0794 1.0620 1.0472 1.0594 1.0484 1.0578 1.0490 1.0510 1.0461 1.0568 1.0716 1.0709 1.0794 1.0702 1.0359 1.0450 1.0455 1.0427 1.0577 1.0458 1.0995 1.0997 1.0970 1.0994 1.0995 1.0992 1.0989 1.0991 1.0998 1.0996 1.0979 0.0017 0.0078 0.0116 0.0182 0.0307 0.0270 0.0314 0.0368 0.0811 0.0395 0.0903 0.1250 0.1408 0.1833 0.2364 0.3290 0.4347 0.5700 0.4787 0.7143 0.5784 0.7706 0.6517 0.6803 0.9643 0.7837 1.1632 0.8695 1.0290 1.4526 1.0339 1.1317 1.4976 1.6992 1.7625 1.7014 1.2478 1.1619 1.0899 1.1978 1.2940 1.5390 1.5122 1.4221 1.6230 1.4664 1.3515 1.3987 1.3758 1.3881 1.3490 1.3383 1.3271 1.3499 1.3445 1.3605 1.3597 1.3645 1.3590 1.3831 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