Gaussian 09 GINC-KIMIK2069 CBGUSER 000231768 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.14919999999995 0 1 AuxInfo=1/0/N:14,12,13,15,10,8,9,6,7,11,5,2,3,4,1/E:(2,3)(6,7)(8,9)(12,13)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:35O1C3C3C3C3C3C3CCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s2;s3;s5;s1s4;s8;s9;s10;s11;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11620.inp" -scrdir="/scratch/" chk=000231768.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231768 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 11 4 6 8 4 7 9 11 6 7 10 16 17 12 18 19 13 20 21 14 22 23 15 24 25 26 27 28 29 30 31 32 33 34 35 1.2114 1.4064 1.4008 1.5074 1.4064 1.4007 1.5074 1.4962 1.4014 1.4014 1.5066 1.0874 1.0874 1.528 1.1094 1.1096 1.528 1.1094 1.1095 1.5283 1.1094 1.1094 1.5051 1.102 1.0946 1.0963 1.0963 1.0946 1.1019 1.0971 1.0953 1.0971 1.0993 1.0958 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 6 4 4 7 2 2 3 6 6 7 2 2 5 3 3 5 2 2 2 12 12 18 3 3 3 13 13 20 5 5 5 14 14 22 1 1 4 8 8 8 24 24 25 9 9 9 27 27 28 10 10 10 30 30 31 11 11 11 33 33 34 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 8 8 7 9 9 3 11 11 7 10 10 5 16 16 5 17 17 12 18 19 18 19 19 13 20 21 20 21 21 14 22 23 22 23 23 4 15 15 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 119.5731 120.9095 119.5167 119.5729 120.9088 119.5175 120.2541 119.8699 119.8601 119.7771 120.1108 120.1108 120.4078 119.8 119.7867 120.4071 119.8007 119.7866 110.8483 110.4769 110.614 110.0192 109.6878 105.0421 110.8526 110.4773 110.613 110.0221 109.6813 105.0415 110.7638 110.4583 110.4583 109.8778 109.8778 105.2677 122.7344 121.6349 115.6307 111.3978 111.3968 111.497 107.5836 106.8603 107.8828 111.4952 111.3953 111.4056 107.8802 106.8589 107.5828 111.387 111.271 111.387 107.7431 107.1054 107.7431 110.6601 113.3052 110.637 107.9949 105.9659 107.9603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 6 6 8 8 4 4 8 8 4 4 4 6 6 6 7 7 9 9 4 4 9 9 4 4 4 7 7 7 2 2 3 3 7 7 10 10 6 6 10 10 6 6 6 7 7 7 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 1 4 4 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 4 6 6 6 6 8 8 8 8 8 8 4 4 4 4 7 7 7 7 9 9 9 9 9 9 11 11 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 3 11 3 11 5 16 5 16 12 18 19 12 18 19 2 11 2 11 5 17 5 17 13 20 21 13 20 21 1 15 1 15 2 16 2 16 3 17 3 17 14 22 23 14 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 -1.0151 -179.5613 178.6637 0.1176 0.4581 179.6047 -179.2253 -0.0786 -78.6633 43.5612 159.4387 101.0158 -136.7598 -20.8822 1.0192 179.5655 -178.6576 -0.1114 -0.4663 -179.6088 179.2151 0.0726 78.6659 -43.5655 -159.442 -101.0111 136.7575 20.881 89.1855 -90.8121 -89.3664 90.6359 0.0906 -179.0561 179.6759 0.5292 -0.0865 179.0561 -179.6718 -0.5292 -89.7896 32.1857 148.2352 89.7944 -148.2304 -32.1809 59.2653 179.399 -60.0183 -63.2257 56.908 177.4908 -178.2963 -58.1626 62.4201 60.032 -179.3908 -59.2538 -177.4716 -56.8945 63.2426 -62.4037 58.1735 178.3105 -59.7569 179.9996 59.7561 177.9285 57.685 -62.5585 62.5577 -57.6858 -177.9293 57.9077 179.3695 -59.2304 -122.0946 -0.6327 120.7673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 8006 LenP2D= 26555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.53D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00192 0.00319 0.00331 0.00391 0.00393 0.00443 0.00580 0.01519 0.01546 0.01895 0.01980 0.02031 0.02116 0.02192 0.02342 0.02515 0.04118 0.04160 0.04305 0.04515 0.05356 0.05461 0.05515 0.05540 0.05574 0.05576 0.05589 0.05599 0.05619 0.07011 0.07453 0.08827 0.09262 0.09368 0.12389 0.12814 0.12852 0.14245 0.14837 0.15441 0.15866 0.15951 0.15995 0.16000 0.16002 0.16009 0.16062 0.16073 0.16119 0.16165 0.16642 0.19332 0.21194 0.21883 0.22251 0.23006 0.23389 0.23550 0.24617 0.24834 0.24999 0.25066 0.28817 0.29604 0.29782 0.30504 0.31289 0.31724 0.31983 0.32392 0.32604 0.32652 0.32659 0.32790 0.32992 0.33442 0.33529 0.33690 0.33748 0.33923 0.34007 0.34025 0.34103 0.34159 0.34231 0.34278 0.34311 0.34427 0.34700 0.35115 0.35138 0.42216 0.43883 0.44945 0.46405 0.47280 0.49968 0.85889 RFO step: Lambda=-5.33081546D-09. 1 2 0.00082749 0.00000051 0.00000060 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.38487 2.69194 2.67482 2.88101 2.69203 2.67486 2.88105 2.86923 2.67473 2.67472 2.87662 2.07562 2.07556 2.93643 2.09254 2.09130 2.93630 2.09253 2.09131 2.93442 2.09190 2.09190 2.88268 2.08629 2.08914 2.08815 2.08816 2.08915 2.08624 2.08837 2.08930 2.08836 2.08159 2.09128 2.09078 2.07107 2.12224 2.08884 2.07106 2.12234 2.08887 2.10673 2.08849 2.08796 2.06159 2.11049 2.11059 2.12780 2.07317 2.08222 2.12777 2.07294 2.08248 1.95483 1.93664 1.91105 1.89275 1.90548 1.86045 1.95517 1.93625 1.91078 1.89273 1.90580 1.86047 1.96003 1.91752 1.91778 1.90081 1.90082 1.86427 2.12731 2.12121 2.03466 1.93060 1.93282 1.93233 1.89200 1.88553 1.88910 1.93243 1.93276 1.92997 1.88912 1.88590 1.89223 1.93560 1.93606 1.93551 1.88818 1.87822 1.88824 1.93002 1.92033 1.92367 1.91662 1.91861 1.85318 -0.02789 3.11559 3.06466 -0.07505 0.01296 -3.12897 -3.08054 0.06071 -1.51511 0.60286 2.65174 1.57694 -2.58828 -0.53939 0.02805 -3.11543 -3.06737 0.07234 -0.01330 3.12823 3.08303 -0.05862 1.51797 -0.59993 -2.64845 -1.57700 2.58829 0.53978 1.58163 -1.56283 -1.55811 1.58063 0.00145 -3.13980 3.10901 -0.03224 -0.00128 3.14037 -3.10884 0.03281 -1.55543 0.56294 2.60918 1.55117 -2.61364 -0.56740 1.06095 -3.12421 -1.02867 -1.08211 1.01593 3.11146 -3.10269 -1.00466 1.09088 1.02684 3.12243 -1.06288 -3.11357 -1.01798 1.07989 -1.09280 1.00279 3.10067 -1.04308 3.14142 1.04272 3.11220 1.01351 -1.08519 1.08517 -1.01351 -3.11221 -0.01560 2.10469 -2.14062 3.12884 -1.03406 1.00383 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00005 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00005 0.00001 0.00005 -0.00006 -0.00002 0.00006 -0.00006 0.00000 -0.00006 0.00006 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00005 0.00005 0.00000 0.00001 0.00007 -0.00004 -0.00006 0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00005 -0.00007 0.00002 0.00001 0.00000 0.00004 0.00000 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00027 -0.00029 0.00017 -0.00012 -0.00004 0.00001 0.00008 0.00010 0.00017 0.00000 -0.00003 -0.00010 -0.00012 -0.00052 -0.00057 -0.00057 -0.00042 -0.00048 -0.00047 0.00000 -0.00007 0.00026 0.00018 0.00000 0.00010 -0.00025 -0.00015 -0.00011 -0.00008 -0.00010 0.00015 0.00018 0.00016 -0.00145 -0.00098 -0.00137 -0.00091 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00010 0.00000 -0.00011 0.00074 0.00075 0.00075 0.00075 0.00076 0.00075 0.00015 0.00011 0.00014 0.00016 0.00013 0.00015 0.00017 0.00013 0.00015 0.00024 0.00025 0.00023 0.00029 0.00030 0.00028 0.00027 0.00028 0.00026 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 0.00193 0.00233 0.00227 0.00147 0.00187 0.00181 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00007 0.00006 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00003 0.00000 -0.00001 0.00004 0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 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0.00037 0.00044 0.00045 0.00042 0.00041 0.00041 0.00038 -0.00009 -0.00010 -0.00009 -0.00011 -0.00011 -0.00011 -0.00009 -0.00010 -0.00009 0.00234 0.00275 0.00271 0.00188 0.00229 0.00225 2.38487 2.69195 2.67484 2.88102 2.69201 2.67490 2.88104 2.86927 2.67474 2.67473 2.87662 2.07563 2.07556 2.93644 2.09253 2.09130 2.93631 2.09254 2.09131 2.93446 2.09190 2.09189 2.88271 2.08630 2.08915 2.08815 2.08816 2.08916 2.08625 2.08837 2.08931 2.08836 2.08160 2.09123 2.09082 2.07107 2.12231 2.08878 2.07106 2.12237 2.08883 2.10673 2.08836 2.08809 2.06158 2.11049 2.11061 2.12781 2.07314 2.08223 2.12779 2.07294 2.08246 1.95481 1.93667 1.91104 1.89267 1.90554 1.86047 1.95518 1.93631 1.91077 1.89268 1.90578 1.86048 1.96004 1.91754 1.91779 1.90079 1.90081 1.86428 2.12734 2.12123 2.03461 1.93050 1.93283 1.93237 1.89199 1.88557 1.88911 1.93247 1.93275 1.92999 1.88911 1.88588 1.89220 1.93558 1.93604 1.93550 1.88821 1.87824 1.88825 1.93003 1.92059 1.92337 1.91680 1.91846 1.85316 -0.02790 3.11559 3.06478 -0.07491 0.01296 -3.12893 -3.08069 0.06060 -1.51577 0.60210 2.65103 1.57643 -2.58889 -0.53996 0.02806 -3.11543 -3.06710 0.07260 -0.01328 3.12826 3.08280 -0.05885 1.51777 -0.60011 -2.64866 -1.57692 2.58838 0.53983 1.58015 -1.56384 -1.55957 1.57963 0.00149 -3.13981 3.10909 -0.03221 -0.00133 3.14032 -3.10892 0.03272 -1.55423 0.56413 2.61039 1.55241 -2.61242 -0.56615 1.06115 -3.12406 -1.02847 -1.08186 1.01611 3.11169 -3.10247 -1.00450 1.09109 1.02724 3.12283 -1.06251 -3.11313 -1.01754 1.08030 -1.09239 1.00321 3.10105 -1.04317 3.14132 1.04263 3.11209 1.01340 -1.08530 1.08508 -1.01361 -3.11231 -0.01326 2.10744 -2.13790 3.13072 -1.03177 1.00608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.004430 0.000827 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.058480e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 11 4 6 8 4 7 9 11 6 7 10 16 17 12 18 19 13 20 21 14 22 23 15 24 25 26 27 28 29 30 31 32 33 34 35 1.262 1.4245 1.4155 1.5246 1.4246 1.4155 1.5246 1.5183 1.4154 1.4154 1.5222 1.0984 1.0983 1.5539 1.1073 1.1067 1.5538 1.1073 1.1067 1.5528 1.107 1.107 1.5254 1.104 1.1055 1.105 1.105 1.1055 1.104 1.1051 1.1056 1.1051 1.1015 1.1067 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 6 4 4 7 2 2 3 6 6 7 2 2 5 3 3 5 2 2 2 12 12 18 3 3 3 13 13 20 5 5 5 14 14 22 1 1 4 8 8 8 24 24 25 9 9 9 27 27 28 10 10 10 30 30 31 11 11 11 33 33 34 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 8 8 7 9 9 3 11 11 7 10 10 5 16 16 5 17 17 12 18 19 18 19 19 13 20 21 20 21 21 14 22 23 22 23 23 4 15 15 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 118.6636 121.5955 119.6816 118.6631 121.6011 119.6833 120.7067 119.6617 119.6314 118.1206 120.922 120.9281 121.9141 118.7836 119.3023 121.9124 118.7705 119.3171 112.0035 110.9611 109.4953 108.4468 109.1757 106.5958 112.023 110.9388 109.4794 108.4457 109.194 106.5972 112.3015 109.8656 109.8809 108.9085 108.9092 106.8149 121.8858 121.5366 116.5774 110.6151 110.7424 110.7144 108.4034 108.0331 108.2374 110.7199 110.7389 110.5789 108.2388 108.054 108.417 110.9018 110.9279 110.8966 108.185 107.6142 108.1885 110.5818 110.0266 110.218 109.814 109.928 106.1791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 6 6 8 8 4 4 8 8 4 4 4 6 6 6 7 7 9 9 4 4 9 9 4 4 4 7 7 7 2 2 3 3 7 7 10 10 6 6 10 10 6 6 6 7 7 7 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 1 4 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 4 4 4 4 6 6 6 6 8 8 8 8 8 8 4 4 4 4 7 7 7 7 9 9 9 9 9 9 11 11 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 3 11 3 11 5 16 5 16 12 18 19 12 18 19 2 11 2 11 5 17 5 17 13 20 21 13 20 21 1 15 1 15 2 16 2 16 3 17 3 17 14 22 23 14 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 -1.5977 178.5102 175.5919 -4.3003 0.7428 -179.2768 -176.5018 3.4785 -86.8093 34.5412 151.9337 90.3522 -148.2972 -30.9048 1.6071 -178.5007 -175.7476 4.1445 -0.7622 179.2346 176.6445 -3.3587 86.9731 -34.3737 -151.7448 -90.3552 148.298 30.927 90.6205 -89.5434 -89.2729 90.5633 0.0831 -179.8972 178.1332 -1.847 -0.0732 179.9302 -178.1232 1.8801 -89.1197 32.2539 149.495 88.8756 -149.7508 -32.5097 60.7877 -179.0039 -58.9385 -62.0001 58.2083 178.2737 -177.7712 -57.5628 62.5026 58.8338 178.9021 -60.8985 -178.3945 -58.3262 61.8731 -62.6126 57.4558 177.6551 -59.7641 179.9901 59.7433 178.3158 58.07 -62.1768 62.1759 -58.0699 -178.3167 -0.8939 120.5897 -122.6483 179.2694 -59.2471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:14,12,13,15,10,8,9,6,7,11,5,2,3,4,1/E:(2,3)(6,7)(8,9)(12,13)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:35O1C3C3C3C3C3C3CCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s2;s3;s5;s1s4;s8;s9;s10;s11;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.259169 0.000000 3.260265 2.439071 0.000000 2.380352 1.406380 1.406422 0.000000 5.053372 2.431716 2.431710 2.804229 0.000000 4.531716 1.400753 2.806389 2.425804 1.401411 0.000000 4.532516 2.806402 1.400743 2.425830 1.401424 2.424595 0.000000 3.445828 1.507421 3.826017 2.535398 3.806624 2.512971 4.313669 0.000000 3.447912 3.826028 1.507447 2.535449 3.806655 4.313681 2.512996 5.070002 0.000000 6.534673 3.810758 3.810752 4.310788 1.506560 2.520328 2.520339 5.031501 5.031536 0.000000 1.211357 2.512451 2.512362 1.496188 4.300367 3.796111 3.796051 2.925870 2.925688 5.806914 0.000000 3.299863 2.499302 4.492187 3.242029 4.622806 3.421253 5.055271 1.527980 5.594351 5.804557 3.332916 0.000000 3.302498 4.492273 2.499411 3.242190 4.622838 5.055291 3.421322 5.594479 1.528007 5.804562 3.332905 5.712564 0.000000 7.002360 4.553833 4.553833 5.057519 2.497582 3.327064 3.327117 5.680202 5.680210 1.528291 6.502914 6.095367 6.095326 0.000000 2.376013 3.388966 3.387363 2.540135 5.141495 4.629483 4.628287 3.580303 3.577171 6.608380 1.505137 4.302024 4.299252 7.537741 0.000000 5.347605 2.158377 3.893737 3.411685 2.158827 1.087424 3.409225 2.708978 5.400941 2.721287 4.668742 3.554109 6.101661 3.390716 5.439003 0.000000 5.348810 3.893747 2.158373 3.411716 2.158835 3.409219 1.087420 5.400927 2.709013 2.721296 4.668655 6.101658 3.554180 3.390801 5.437198 4.306001 0.000000 3.292958 2.161718 4.115618 2.751773 4.518446 3.331232 4.825917 1.109363 5.169737 5.814986 2.678593 2.173932 5.783923 6.611496 2.895358 3.620473 5.895852 0.000000 4.554773 2.163596 4.587644 3.427547 4.017125 2.626317 4.813077 1.109554 5.937109 4.999115 3.981361 2.169828 6.560360 5.680160 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13246 0.85917 0.97289 0.86590 1.30328 0.94748 1.15121 0.37516 0.33387 0.23763 1.17436 0.81380 0.75572 0.38922 0.92652 0.90953 0.76251 -0.14291 -0.21273 0.19719 1.17436 0.81380 0.75570 0.38928 0.92652 0.90952 0.76253 -0.14348 -0.21266 0.19722 1.17425 0.81364 0.75029 0.44240 0.89754 0.92988 0.81950 -0.01789 -0.05689 0.23521 1.17438 0.81392 0.75947 0.35969 0.91321 0.92912 0.75193 -0.15611 -0.28601 0.18296 1.17432 0.81390 0.74685 0.57608 0.92380 0.93258 0.78804 0.19472 0.25606 0.26891 1.17432 0.81390 0.74685 0.57607 0.92382 0.93255 0.78804 0.19511 0.25573 0.26891 1.17422 0.81415 0.71908 0.70018 0.91724 0.88644 0.88569 0.20545 0.15684 0.11335 1.17422 0.81415 0.71905 0.70058 0.91744 0.88630 0.88563 0.20579 0.15657 0.11350 1.17423 0.81421 0.72154 0.67947 0.87230 0.93248 0.88288 0.11738 0.23494 0.12440 1.17456 0.81363 0.79186 0.39036 0.94268 0.65213 0.89275 0.11308 0.16832 -0.00124 1.17422 0.81434 0.72602 0.68130 0.92775 0.93369 0.86123 0.23040 0.22827 0.12346 1.17422 0.81434 0.72603 0.68124 0.92782 0.93363 0.86119 0.23049 0.22820 0.12341 1.17424 0.81435 0.72876 0.66722 0.91553 0.92830 0.87281 0.20881 0.24199 0.13595 1.17418 0.81419 0.73098 0.69234 0.92523 0.92979 0.89685 0.20580 0.24447 0.16888 0.52062 0.22396 0.52062 0.22395 0.51490 0.27644 0.51426 0.26711 0.51489 0.27580 0.51427 0.26709 0.51356 0.27806 0.51356 0.27806 0.50984 0.22604 0.51612 0.26755 0.51397 0.26407 0.51396 0.26406 0.51612 0.26752 0.50987 0.22620 0.51401 0.25922 0.51560 0.26466 0.51401 0.25922 0.50476 0.24358 0.51122 0.23669 0.50469 0.24394 -1.2506 0.0024 2.1502 2.4875 -89.9355 -85.0473 -95.8231 0.0019 6.9465 -0.0028 0.3331 5.2213 -5.5544 0.0019 6.9465 -0.0028 -12.6543 -0.1231 5.9341 4.5030 -0.0408 27.8935 2.4902 -0.0420 3.5016 0.0116 -2702.2910 -1577.7214 -506.7210 -0.9104 66.6468 -1.0025 0.2829 21.5417 0.4466 -693.5968 -552.6326 -356.1467 0.1033 1.1540 -0.3793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:14,12,13,15,10,8,9,6,7,11,5,2,3,4,1/E:(2,3)(6,7)(8,9)(12,13)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:35O1C3C3C3C3C3C3CCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s2;s3;s5;s1s4;s8;s9;s10;s11;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.325800 0.000000 3.316011 2.476109 0.000000 2.433589 1.424512 1.424561 0.000000 5.155208 2.474896 2.474891 2.847451 0.000000 4.609808 1.415455 2.831162 2.442760 1.415405 0.000000 4.602956 2.831189 1.415475 2.442814 1.415401 2.428008 0.000000 3.506189 1.524563 3.881339 2.574719 3.859157 2.542627 4.354093 0.000000 3.487922 3.881479 1.524583 2.574850 3.859252 4.354203 2.542683 5.145580 0.000000 6.647970 3.868294 3.868348 4.369446 1.522240 2.556354 2.556428 5.094432 5.094639 0.000000 1.262017 2.544660 2.544312 1.518332 4.365638 3.835315 3.835111 2.976344 2.975721 5.887728 0.000000 3.590463 2.552260 4.616954 3.390181 4.621151 3.390072 5.099809 1.553892 5.760762 5.759289 3.598296 0.000000 3.571604 4.619570 2.552514 3.392066 4.622557 5.102090 3.390426 5.762890 1.553824 5.760567 3.599350 5.982643 0.000000 7.143612 4.639646 4.638011 5.144925 2.553921 3.397622 3.395512 5.752409 5.750673 1.552829 6.618955 6.029816 6.029093 0.000000 2.435886 3.436589 3.444944 2.589369 5.216456 4.678484 4.684466 3.665207 3.680136 6.702021 1.525447 4.603168 4.618054 7.667117 0.000000 5.432693 2.169588 3.929526 3.435079 2.175207 1.098371 3.425198 2.724268 5.452410 2.757493 4.711494 3.459341 6.157528 3.466545 5.483339 0.000000 5.422221 3.929521 2.169437 3.435013 2.175339 3.425270 1.098340 5.452266 2.724031 2.757876 4.711010 6.155067 3.458517 3.463333 5.492122 4.335177 0.000000 3.181698 2.181354 4.158599 2.754541 4.619927 3.408516 4.889794 1.107324 5.222402 5.947780 2.619251 2.174780 5.918238 6.720132 2.944946 3.701746 5.970627 0.000000 4.597049 2.162207 4.615832 3.430044 4.072017 2.670588 4.841454 1.106670 5.981860 5.082503 3.975918 2.183802 6.705229 5.807104 4.450991 2.434865 5.919847 1.775078 0.000000 3.160858 4.157415 2.181087 2.753553 4.619360 4.888810 3.408348 5.221228 1.107321 5.947459 2.617375 5.915098 2.174702 6.718203 2.962222 5.969667 3.701719 5.060885 6.093772 0.000000 4.578640 4.614996 2.162023 3.429419 4.071558 4.840698 2.670466 5.981048 1.106673 5.082347 3.974618 6.702740 2.183982 5.804897 4.465913 5.919050 2.434939 6.093970 6.715097 1.775094 0.000000 7.183889 4.099694 4.606075 4.865441 2.165149 2.704560 3.411331 5.106918 5.936269 1.106985 6.355866 5.859754 6.707963 2.179628 7.048153 2.502154 3.738940 5.979032 4.854782 6.689622 5.959463 0.000000 7.181618 4.605648 4.100909 4.865819 2.165347 3.410601 2.706062 5.935599 5.108484 1.106987 6.356144 6.706693 5.862634 2.179639 7.050674 3.737347 2.504872 6.689470 5.958848 5.979877 4.856012 1.777586 0.000000 2.780890 2.821219 4.364646 3.193518 4.867046 3.835753 5.058598 2.200334 5.282437 6.116181 3.121578 1.104019 5.296072 6.312581 4.306205 4.160918 6.060840 2.531758 3.104359 5.393153 6.303626 6.398167 6.994274 0.000000 4.251370 3.510368 5.653876 4.358711 5.638394 4.336569 6.169981 2.203089 6.759175 6.720845 4.346575 1.105527 6.979396 6.987589 5.151593 4.239961 7.236797 2.509737 2.516620 6.815637 7.721465 6.710988 7.691345 1.792122 0.000000 4.335518 2.808673 4.806462 3.797074 4.348264 3.195369 5.012909 2.202336 6.039929 5.273706 4.331971 1.105001 6.165411 5.319760 5.460363 3.082246 6.011610 3.099945 2.547789 6.380657 6.911694 5.357682 6.296562 1.787509 1.791043 0.000000 4.318771 4.808591 2.808269 3.798244 4.349440 5.014898 3.195307 6.041271 2.202349 5.274898 4.332313 6.164455 1.105006 5.318567 5.472922 6.013759 3.081116 6.382956 6.913330 3.099953 2.548811 6.297521 5.361075 5.546413 7.211760 6.148681 0.000000 4.231430 5.656399 3.510508 4.360670 5.639117 6.171846 4.336294 6.761664 2.202985 6.721263 4.348301 6.980173 1.105531 6.985922 5.169560 7.238877 4.238257 6.819297 7.724198 2.510359 2.516113 7.691968 6.712816 6.230790 7.938833 7.213387 1.791065 0.000000 2.762895 4.368875 2.821850 3.196332 4.869866 5.062581 3.837004 5.285964 2.199793 6.118938 3.123036 5.297565 1.103993 6.314042 4.318235 6.065203 4.160890 5.397330 6.307391 2.530285 3.104109 6.996673 6.402239 4.485888 6.231096 5.549149 1.787729 1.792257 0.000000 6.915949 4.866955 4.387337 5.094103 2.821244 3.826687 3.208117 6.085812 5.275307 2.203867 6.501899 6.263488 5.342322 1.105116 7.637899 4.146922 3.071016 6.997843 6.327043 6.317171 5.293077 3.104965 2.543652 6.355351 7.283459 5.598202 4.510862 6.233228 5.691951 0.000000 8.247223 5.663745 5.662539 6.211321 3.512324 4.355012 4.353530 6.727537 6.726295 2.204572 7.699194 7.010988 7.010639 1.105612 8.700790 4.270035 4.267794 7.711047 6.674649 7.709578 6.673060 2.517743 2.517754 7.352207 7.922083 6.245905 6.245241 7.920708 7.353903 1.790612 0.000000 6.918243 4.389388 4.864319 5.093653 2.821001 3.210989 3.823706 5.277677 6.082947 2.203798 6.501542 5.343297 6.261209 1.105113 7.635470 3.076169 4.142767 6.319605 5.296260 6.994908 6.323873 2.543567 3.104925 5.690248 6.235370 4.512171 5.594893 7.280496 6.355308 1.783729 1.790649 0.000000 2.573210 4.364125 4.377413 3.525065 6.259502 5.677277 5.687275 4.360605 4.387137 7.760169 2.172966 5.085406 5.112834 8.662057 1.101532 6.448597 6.463991 3.498992 5.176588 3.530627 5.204809 8.118651 8.123545 4.662483 5.481871 6.037065 6.060474 5.516265 4.684629 8.587462 9.714778 8.582725 0.000000 3.154845 3.877042 3.269548 2.856009 5.182958 4.915553 4.461489 4.425901 3.248492 6.606510 2.169775 5.474041 4.412279 7.670420 1.106660 5.804181 5.107076 3.838637 5.139070 2.417094 3.821797 7.008951 6.782178 5.193428 6.117356 6.229169 5.292563 4.847013 4.370652 7.593349 8.663356 7.797160 1.806789 0.000000 3.167631 3.250274 3.871060 2.846160 5.165864 4.440787 4.904581 3.229445 4.427452 6.588176 2.172012 4.397740 5.478528 7.653536 1.106392 5.084192 5.795155 2.400995 3.800871 3.844632 5.138654 6.761561 6.991542 4.361687 4.833138 5.276551 6.229712 6.125699 5.199012 7.782930 8.645636 7.576189 1.807832 1.769502 0.000000 0.7215338 0.4556077 0.3320451 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= 186 186 186 186 186 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7979 LenP2D= 26339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.84D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -619.480019442732 -619.619384583842 -0.139365141110 -619.777643462780 -0.158258878939 -618.983507966628 0.794135496153 -619.773372498115 -0.789864531488 -619.862105260045 -0.088732761930 -619.862692096952 -0.000586836907 -619.862858239624 -0.000166142671 -619.862881675560 -0.000023435937 -619.862791810290 0.000089865270 -619.862792248725 -0.000000438435 -619.862792123559 0.000000125166 -619.862792374757 -0.000000251198 -619.862792382069 -0.000000007312 -619.862792382539 -0.000000000470 -619.862792382696 -0.000000000158 -619.862792382706 -0.000000000010 -619.862792383 17 6.173741899515e+02 -3.460406004126e+03 1.213375134961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.92036090e-01 9.58856751e-04 8.45960685e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035587047 -0.000097215 -0.066933643 0.000979708 -0.010261440 0.004477837 0.000959878 0.010261907 0.004493583 -0.005994993 -0.000032847 -0.004093079 -0.011895719 -0.000016452 0.005804541 0.000689166 0.003166016 -0.001097020 0.000690245 -0.003170479 -0.001099837 0.001795620 -0.006000816 0.008522690 0.001780321 0.006008225 0.008512119 -0.004577440 0.000000530 0.010124640 -0.027350962 0.000129654 0.058266129 0.006476128 -0.000893391 -0.009533802 0.006453721 0.000907385 -0.009515174 -0.005951485 -0.000013910 -0.005410039 0.008692721 0.000228880 0.015008293 -0.002737310 -0.005779364 0.001592273 -0.002756613 0.005775091 0.001576381 0.001021440 0.000070933 -0.001679818 -0.000489998 0.002257562 -0.001148260 0.001026793 -0.000077837 -0.001688874 -0.000487478 -0.002259244 -0.001140141 0.000776033 -0.000231494 -0.002030869 0.000772911 0.000230919 -0.002031426 0.000418397 0.000364938 -0.000150001 0.003227835 -0.006862535 -0.000395263 -0.005632935 -0.000744694 -0.002114227 -0.005630900 0.000718167 -0.002111418 0.003207480 0.006864013 -0.000405381 0.000437696 -0.000386139 -0.000149589 0.001782795 0.004553544 -0.002271845 -0.007132872 -0.000012319 0.000220736 0.001799217 -0.004549752 -0.002263841 0.002960912 0.003638235 -0.001776008 -0.003768306 0.000008269 0.002116340 0.002870948 -0.003794341 -0.001676007 0.066933643 0.010627067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -619.874800467074 -619.874817338156 -0.000016871081 -619.874817337353 0.000000000803 -619.874817467858 -0.000000130506 -619.874817541597 -0.000000073739 -619.874817543790 -0.000000002193 -619.874817544060 -0.000000000270 -619.874817544104 -0.000000000044 -619.874817544114 -0.000000000010 -619.874817544 9 6.165591252142e+02 -3.426055638898e+03 1.196693918711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760782 -9.995751 -9.915161 -9.915134 -9.910503 -9.909257 -9.901602 -9.900327 -9.900150 -9.899374 -9.897366 -9.897340 -9.885764 -9.879177 -9.878862 -0.953874 -0.786830 -0.725841 -0.722037 -0.684583 -0.676418 -0.646800 -0.643979 -0.581263 -0.570066 -0.560000 -0.521120 -0.507600 -0.483038 -0.445179 -0.432498 -0.408760 -0.394849 -0.390032 -0.385583 -0.382259 -0.381290 -0.375645 -0.364434 -0.358188 -0.351096 -0.341049 -0.338139 -0.327104 -0.322754 -0.315794 -0.314353 -0.302795 -0.302044 -0.289626 -0.289300 -0.282290 -0.278465 -0.213849 -0.212095 -0.199122 -0.071669 -0.034815 -0.034214 0.072066 0.081453 0.092428 0.099572 0.104457 0.106489 0.111966 0.113208 0.118192 0.136275 0.136443 0.146354 0.148579 0.155250 0.155398 0.159701 0.165966 0.166199 0.170988 0.183611 0.185439 0.186695 0.189107 0.193226 0.197399 0.205687 0.212077 0.213337 0.223334 0.237987 0.241046 0.243755 0.257624 0.261324 0.266004 0.271079 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13256 0.85910 0.97747 0.88346 1.28992 0.93375 1.13432 0.38432 0.34859 0.26687 1.17441 0.81383 0.75471 0.41754 0.91646 0.90000 0.75848 -0.13332 -0.20785 0.20977 1.17441 0.81383 0.75473 0.41775 0.91632 0.90024 0.75821 -0.13514 -0.20611 0.20976 1.17431 0.81372 0.74659 0.48988 0.88416 0.92023 0.81179 -0.05210 -0.04632 0.22635 1.17442 0.81395 0.75825 0.38315 0.90646 0.91967 0.74886 -0.15700 -0.26717 0.18783 1.17435 0.81392 0.74593 0.59263 0.91634 0.92620 0.78184 0.16847 0.24144 0.27168 1.17435 0.81392 0.74593 0.59265 0.91651 0.92599 0.78190 0.17058 0.23908 0.27166 1.17426 0.81418 0.71921 0.70634 0.91726 0.87898 0.87733 0.19349 0.14956 0.11554 1.17426 0.81418 0.71926 0.70596 0.91829 0.87731 0.87792 0.19445 0.14734 0.11670 1.17426 0.81422 0.72135 0.68586 0.86232 0.93437 0.87730 0.11888 0.23099 0.12706 1.17468 0.81369 0.79119 0.43920 0.92373 0.63408 0.87642 0.11490 0.17960 0.00728 1.17426 0.81436 0.72619 0.68757 0.92520 0.92303 0.85080 0.23026 0.22538 0.12584 1.17426 0.81436 0.72620 0.68760 0.92556 0.92200 0.85154 0.23084 0.22400 0.12675 1.17428 0.81438 0.72737 0.67844 0.90794 0.92376 0.86348 0.20560 0.24052 0.13824 1.17422 0.81422 0.72990 0.70323 0.92416 0.92070 0.88635 0.21241 0.22132 0.16626 0.51613 0.24008 0.51614 0.24000 0.51545 0.28322 0.51464 0.27089 0.51544 0.28336 0.51465 0.27094 0.51398 0.27756 0.51396 0.27753 0.50863 0.23814 0.51157 0.27476 0.51088 0.27168 0.51089 0.27187 0.51158 0.27490 0.50854 0.23751 0.51075 0.26591 0.51131 0.27226 0.51075 0.26594 0.50606 0.23925 0.50339 0.25478 0.50368 0.25428 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.210368 0.395973 0.396002 0.031391 0.531572 -0.632813 -0.632567 -0.546140 -0.545653 -0.546609 0.045238 -0.682881 -0.683105 -0.673998 -0.752773 0.243790 0.243863 0.201334 0.214468 0.201199 0.214407 0.208466 0.208509 0.253229 0.213670 0.217441 0.217234 0.213523 0.253952 0.223338 0.216434 0.223313 0.254690 0.241835 0.242039 0.00000 -6.61852349e-01 -2.19066834e-02 8.65669501e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6823 -0.0557 2.2003 2.7703 -91.3553 -84.4826 -95.6475 -0.1933 7.2972 0.1888 -0.8602 6.0125 -5.1524 -0.1933 7.2972 0.1888 -28.3089 -0.5582 2.3189 1.8246 -0.9379 27.4565 2.1605 -0.1922 2.5921 0.3575 -2738.2637 -1658.0979 -543.8057 -6.7534 38.4927 -4.4950 -3.2654 -11.4174 -3.3280 -721.7361 -561.3188 -374.7281 0.0959 -11.6313 -1.8823 0 -619.8748175 2.178E-9 7.628E-6 -0.6395084,4.4701769,-3.8306684,-0.1436795,5.4252713,0.1403759 C01 [X(C14H20O1)] -0.6618523 -0.0219067 0.8656695 @ -0.000003556 -0.000000944 -0.000002082 0.000016754 0.000000325 -0.000001962 0.000014235 -0.000013023 0.000002273 -0.000021550 0.000032151 0.000007116 -0.000005942 0.000003434 0.000002934 -0.000000197 -0.000000573 -0.000002724 -0.000008419 -0.000000613 0.000004960 -0.000005223 -0.000006041 0.000012285 -0.000003508 -0.000006009 -0.000003479 0.000007907 -0.000000071 0.000020292 0.000016258 -0.000013605 -0.000025460 -0.000009471 -0.000002411 -0.000002728 -0.000003505 -0.000002547 -0.000004036 -0.000008277 -0.000001491 -0.000002335 -0.000005245 -0.000012167 0.000001556 0.000001827 -0.000002054 0.000004091 0.000002483 0.000001333 0.000004326 0.000004023 0.000000962 -0.000011383 0.000002990 0.000004174 0.000002102 0.000005192 0.000003343 -0.000005056 0.000001305 0.000000230 -0.000005330 0.000001024 0.000001752 0.000010489 0.000002534 0.000001796 0.000004128 -0.000001010 0.000001648 -0.000002150 -0.000001341 -0.000001531 -0.000002664 -0.000002957 -0.000000652 -0.000000005 -0.000005025 0.000001703 -0.000003537 0.000000393 0.000000171 -0.000006270 -0.000004904 -0.000000143 -0.000006206 -0.000001619 0.000000199 0.000010644 -0.000001860 -0.000001044 0.000014026 -0.000002301 -0.000001018 0.000010933 0.000007291 0.000004658 -0.000011653 0.000005915 0.000002384 -0.000005515 0.000005778 0.000005673 -0.000007580 184.14919999999995 AuxInfo=1/0/N:14,12,13,15,10,8,9,6,7,11,5,2,3,4,1/E:(2,3)(6,7)(8,9)(12,13)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:35O1C3C3C3C3C3C3CCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s2;s3;s5;s1s4;s8;s9;s10;s11;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000231768 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:14,12,13,15,10,8,9,6,7,11,5,2,3,4,1/E:(2,3)(6,7)(8,9)(12,13)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:35O1C3C3C3C3C3C3CCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s2;s3;s5;s1s4;s8;s9;s10;s11;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13452.inp" -scrdir="/scratch/" chk=000231768-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231768 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000055 0.000012 0.036272 0.006511 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.805180e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 992.9277965645 190 440 190 56 56 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:14,12,13,15,10,8,9,6,7,11,5,2,3,4,1/E:(2,3)(6,7)(8,9)(12,13)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:35O1C3C3C3C3C3C3CCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s2;s3;s5;s1s4;s8;s9;s10;s11;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.325800 0.000000 3.316011 2.476109 0.000000 2.433589 1.424512 1.424562 0.000000 5.155207 2.474896 2.474891 2.847451 0.000000 4.609807 1.415455 2.831161 2.442760 1.415404 0.000000 4.602956 2.831189 1.415475 2.442815 1.415402 2.428008 0.000000 3.506189 1.524563 3.881339 2.574719 3.859157 2.542628 4.354093 0.000000 3.487922 3.881479 1.524584 2.574850 3.859252 4.354202 2.542683 5.145580 0.000000 6.647969 3.868294 3.868347 4.369446 1.522240 2.556353 2.556427 5.094432 5.094638 0.000000 1.262017 2.544660 2.544312 1.518331 4.365637 3.835315 3.835111 2.976343 2.975721 5.887727 0.000000 3.590462 2.552260 4.616954 3.390180 4.621151 3.390073 5.099810 1.553893 5.760762 5.759289 3.598295 0.000000 3.571604 4.619571 2.552514 3.392067 4.622557 5.102090 3.390427 5.762891 1.553824 5.760566 3.599350 5.982643 0.000000 7.143612 4.639646 4.638011 5.144926 2.553921 3.397622 3.395512 5.752409 5.750673 1.552830 6.618954 6.029817 6.029094 0.000000 2.435886 3.436589 3.444944 2.589369 5.216456 4.678483 4.684466 3.665206 3.680136 6.702020 1.525447 4.603168 4.618054 7.667116 0.000000 5.432693 2.169589 3.929526 3.435079 2.175207 1.098372 3.425199 2.724268 5.452410 2.757493 4.711493 3.459341 6.157528 3.466546 5.483339 0.000000 5.422220 3.929521 2.169436 3.435013 2.175339 3.425269 1.098339 5.452266 2.724031 2.757876 4.711009 6.155067 3.458517 3.463333 5.492121 4.335177 0.000000 3.181698 2.181353 4.158599 2.754541 4.619927 3.408516 4.889795 1.107324 5.222402 5.947780 2.619251 2.174780 5.918238 6.720132 2.944946 3.701746 5.970627 0.000000 4.597049 2.162207 4.615831 3.430044 4.072016 2.670588 4.841454 1.106670 5.981859 5.082503 3.975917 2.183802 6.705229 5.807103 4.450991 2.434864 5.919847 1.775079 0.000000 3.160859 4.157416 2.181088 2.753553 4.619361 4.888810 3.408349 5.221229 1.107321 5.947459 2.617376 5.915099 2.174702 6.718203 2.962222 5.969668 3.701719 5.060886 6.093772 0.000000 4.578640 4.614996 2.162023 3.429419 4.071558 4.840697 2.670465 5.981048 1.106673 5.082346 3.974618 6.702739 2.183982 5.804897 4.465913 5.919051 2.434939 6.093970 6.715096 1.775094 0.000000 7.183888 4.099694 4.606074 4.865441 2.165149 2.704560 3.411331 5.106917 5.936268 1.106984 6.355865 5.859754 6.707962 2.179629 7.048152 2.502154 3.738939 5.979032 4.854781 6.689622 5.959462 0.000000 7.181618 4.605648 4.100909 4.865820 2.165347 3.410601 2.706062 5.935599 5.108484 1.106987 6.356144 6.706694 5.862634 2.179639 7.050674 3.737347 2.504872 6.689470 5.958848 5.979877 4.856012 1.777587 0.000000 2.780889 2.821219 4.364646 3.193517 4.867045 3.835753 5.058598 2.200334 5.282436 6.116181 3.121578 1.104019 5.296072 6.312581 4.306205 4.160918 6.060840 2.531757 3.104359 5.393153 6.303625 6.398167 6.994273 0.000000 4.251369 3.510367 5.653875 4.358710 5.638393 4.336569 6.169981 2.203088 6.759174 6.720844 4.346574 1.105527 6.979396 6.987588 5.151593 4.239960 7.236796 2.509736 2.516619 6.815637 7.721464 6.710987 7.691344 1.792122 0.000000 4.335518 2.808673 4.806462 3.797073 4.348263 3.195369 5.012909 2.202336 6.039928 5.273706 4.331970 1.105000 6.165410 5.319760 5.460362 3.082246 6.011609 3.099944 2.547788 6.380657 6.911693 5.357682 6.296562 1.787509 1.791043 0.000000 4.318770 4.808591 2.808269 3.798244 4.349440 5.014898 3.195307 6.041271 2.202349 5.274898 4.332313 6.164454 1.105006 5.318567 5.472922 6.013760 3.081116 6.382956 6.913330 3.099953 2.548811 6.297521 5.361074 5.546412 7.211760 6.148681 0.000000 4.231429 5.656399 3.510508 4.360670 5.639117 6.171846 4.336293 6.761663 2.202985 6.721262 4.348301 6.980172 1.105530 6.985922 5.169560 7.238876 4.238257 6.819297 7.724197 2.510359 2.516113 7.691967 6.712815 6.230789 7.938832 7.213387 1.791065 0.000000 2.762895 4.368875 2.821851 3.196332 4.869865 5.062581 3.837004 5.285964 2.199793 6.118938 3.123037 5.297565 1.103992 6.314042 4.318235 6.065203 4.160890 5.397329 6.307391 2.530285 3.104109 6.996672 6.402239 4.485888 6.231096 5.549148 1.787728 1.792256 0.000000 6.915949 4.866955 4.387337 5.094103 2.821244 3.826687 3.208116 6.085812 5.275306 2.203866 6.501899 6.263488 5.342321 1.105116 7.637899 4.146922 3.071015 6.997842 6.327043 6.317171 5.293076 3.104965 2.543651 6.355350 7.283458 5.598202 4.510862 6.233227 5.691951 0.000000 8.247223 5.663746 5.662539 6.211321 3.512324 4.355012 4.353531 6.727538 6.726295 2.204572 7.699194 7.010988 7.010640 1.105612 8.700790 4.270035 4.267794 7.711047 6.674648 7.709578 6.673060 2.517744 2.517755 7.352207 7.922082 6.245905 6.245241 7.920708 7.353903 1.790612 0.000000 6.918243 4.389389 4.864319 5.093654 2.821002 3.210989 3.823706 5.277678 6.082947 2.203799 6.501542 5.343298 6.261210 1.105113 7.635470 3.076169 4.142767 6.319606 5.296260 6.994909 6.323873 2.543568 3.104925 5.690248 6.235370 4.512171 5.594893 7.280495 6.355308 1.783729 1.790649 0.000000 2.573210 4.364124 4.377413 3.525064 6.259502 5.677277 5.687276 4.360604 4.387137 7.760169 2.172966 5.085405 5.112834 8.662057 1.101532 6.448597 6.463990 3.498991 5.176587 3.530628 5.204809 8.118650 8.123545 4.662483 5.481870 6.037064 6.060474 5.516265 4.684630 8.587461 9.714778 8.582725 0.000000 3.154846 3.877041 3.269548 2.856009 5.182958 4.915552 4.461489 4.425901 3.248492 6.606509 2.169775 5.474040 4.412279 7.670419 1.106659 5.804181 5.107075 3.838637 5.139070 2.417094 3.821797 7.008950 6.782177 5.193428 6.117355 6.229168 5.292563 4.847013 4.370652 7.593348 8.663356 7.797160 1.806788 0.000000 3.167631 3.250274 3.871060 2.846160 5.165864 4.440787 4.904582 3.229445 4.427452 6.588176 2.172012 4.397740 5.478529 7.653537 1.106392 5.084193 5.795155 2.400995 3.800872 3.844632 5.138654 6.761561 6.991542 4.361687 4.833137 5.276551 6.229712 6.125698 5.199012 7.782931 8.645637 7.576189 1.807831 1.769502 0.000000 C14H20O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:14,12,13,15,10,8,9,6,7,11,5,2,3,4,1/E:(2,3)(6,7)(8,9)(12,13)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:35O1C3C3C3C3C3C3CCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s2s5;s3s5;s2;s3;s5;s1s4;s8;s9;s10;s11;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7215338 0.4556077 0.3320451 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= 8515 NPrTT= 42570 LenC2= 7979 LenP2D= 26339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.84D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -619.506534692408 -619.636447688388 -0.129912995980 -619.748714739803 -0.112267051415 -618.901547922609 0.847166817194 -619.790591730714 -0.889043808105 -619.872047297468 -0.081455566754 -619.874312978216 -0.002265680749 -619.874756752413 -0.000443774197 -619.874814441538 -0.000057689125 -619.874817336089 -0.000002894551 -619.874833079141 -0.000015743052 -619.874833488674 -0.000000409533 -619.874833334428 0.000000154246 -619.874833648626 -0.000000314198 -619.874833661725 -0.000000013099 -619.874833662400 -0.000000000675 -619.874833662566 -0.000000000166 -619.874833662599 -0.000000000033 -619.874833663 18 6.165590311455e+02 -3.426055489516e+03 1.196693828143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 402653184 MDV= 237894080 LenX= 237894080 LenY= 237857539 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123600. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.50D-15 1.00D-09 XBig12= 2.66D+02 8.60D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.50D-15 1.00D-09 XBig12= 7.01D+01 2.71D+00. 105 vectors produced by pass 2 Test12= 7.50D-15 1.00D-09 XBig12= 1.15D-01 3.20D-02. 105 vectors produced by pass 3 Test12= 7.50D-15 1.00D-09 XBig12= 2.49D-05 7.20D-04. 54 vectors produced by pass 4 Test12= 7.50D-15 1.00D-09 XBig12= 2.31D-09 7.53D-06. 4 vectors produced by pass 5 Test12= 7.50D-15 1.00D-09 XBig12= 1.10D-13 3.87D-08. 2 vectors produced by pass 6 Test12= 7.50D-15 1.00D-09 XBig12= 2.34D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 480 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.390 -0.014 162.530 -3.461 0.054 114.049 307.155 -0.144 287.292 -23.060 0.254 195.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2119.400S 2017-12-21T02:20:14.000+01:00 -18.76079 -9.99575 -9.91516 -9.91514 -9.91050 -9.90926 -9.90160 -9.90033 -9.90015 -9.89937 -9.89737 -9.89734 -9.88576 -9.87918 -9.87886 -0.95388 -0.78683 -0.72584 -0.72204 -0.68458 -0.67642 -0.64680 -0.64398 -0.58126 -0.57007 -0.56000 -0.52112 -0.50760 -0.48304 -0.44518 -0.43250 -0.40876 -0.39485 -0.39003 -0.38558 -0.38226 -0.38129 -0.37565 -0.36443 -0.35819 -0.35110 -0.34105 -0.33814 -0.32710 -0.32275 -0.31579 -0.31435 -0.30280 -0.30204 -0.28963 -0.28930 -0.28229 -0.27847 -0.21385 -0.21210 -0.19912 -0.07167 -0.03481 -0.03422 0.07207 0.08145 0.09243 0.09957 0.10446 0.10649 0.11197 0.11321 0.11819 0.13627 0.13644 0.14635 0.14858 0.15525 0.15540 0.15970 0.16596 0.16620 0.17099 0.18361 0.18544 0.18669 0.18911 0.19322 0.19740 0.20569 0.21207 0.21334 0.22333 0.23799 0.24104 0.24376 0.25763 0.26132 0.26600 0.27108 0.27646 0.27900 0.30019 0.30768 0.31073 0.31323 0.32532 0.33907 0.33974 0.35076 0.36334 0.37003 0.37725 0.40149 0.40306 0.40645 0.40700 0.42395 0.42581 0.44738 0.44781 0.45171 0.45448 0.46338 0.47482 0.48154 0.48628 0.51099 0.53022 0.53419 0.54243 0.55301 0.58317 0.59582 0.61391 0.61992 0.64940 0.67152 0.68100 0.72085 0.76052 0.78676 0.81011 0.83308 0.86992 0.87094 0.87443 0.90062 0.91566 0.95204 0.95847 0.98253 1.00304 1.02002 1.03016 1.04345 1.05947 1.07155 1.08073 1.09345 1.09481 1.09780 1.10544 1.10881 1.12079 1.13062 1.13863 1.16427 1.17369 1.18267 1.19778 1.21223 1.26065 1.28193 1.31100 1.32328 1.37087 1.40156 1.47025 1.73962 22.32611 22.52399 22.55283 22.58118 22.59365 22.61259 22.61999 22.63331 22.66031 22.66634 22.66739 22.73407 22.73743 22.83466 41.55682 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.210361 0.395943 0.395939 0.031372 0.531571 -0.632751 -0.632523 -0.546141 -0.545658 -0.546630 0.045204 -0.682877 -0.683092 -0.673995 -0.752759 0.243780 0.243856 0.201341 0.214471 0.201204 0.214411 0.208468 0.208514 0.253230 0.213671 0.217446 0.217238 0.213524 0.253950 0.223338 0.216433 0.223314 0.254689 0.241838 0.242041 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O C C C C C C C C C C C C C C -0.210361 0.395943 0.395939 0.031372 0.531571 -0.388971 -0.388667 -0.130328 -0.130043 -0.129648 0.045204 0.001471 0.001620 -0.010909 -0.014191 0.00000 6.49571505e-01 -1.05267426e-02 -8.75091875e-01 1.83390281e+02 -1.42364820e-02 1.62530366e+02 -3.46138732e+00 5.42973207e-02 1.14049013e+02 0.0000 0.0001 0.0003 1.5398 8.0227 14.8713 25.4226 31.8850 52.9844 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1153 31.7812 52.8944 75.4835 79.9809 90.5873 120.8427 145.7071 154.3082 170.1266 197.5490 205.6318 229.3621 256.7552 276.1734 286.9336 302.4045 323.7498 343.7476 446.1732 493.8344 502.3175 526.7435 570.2577 606.1078 625.0321 645.7582 663.1252 778.1622 782.2550 790.0491 800.1255 883.3785 892.0296 895.5007 908.6288 948.4494 967.1067 994.6481 1000.7417 1023.3034 1054.0318 1058.9039 1061.9780 1064.8676 1072.1788 1076.3273 1089.8606 1172.2378 1230.1633 1237.1977 1243.2238 1259.2222 1266.9592 1281.8571 1306.7161 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