Gaussian 09 GINC-KIMIK2019 CBGUSER 000077465 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11649999999997 0 1 AuxInfo=1/0/N:10,11,13,8,9,6,7,4,5,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.3,12.1/rA:35OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s1s2;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21390.inp" -scrdir="/scratch/" chk=000077465.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 000077465 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 3 12 12 4 5 14 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 27 28 29 30 31 32 13 33 34 35 1.4258 1.3658 1.2236 1.5351 1.5342 1.0981 1.5331 1.0939 1.0972 1.5324 1.0979 1.0952 1.5306 1.097 1.0968 1.529 1.0966 1.0943 1.5208 1.0965 1.0966 1.5203 1.0962 1.0962 1.0946 1.0944 1.0945 1.0947 1.0945 1.0947 1.4987 1.0929 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 3 1 1 1 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 27 27 28 9 9 9 30 30 31 1 1 2 12 12 12 33 33 34 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 4 5 14 5 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 13 13 33 34 35 34 35 35 115.6499 109.5884 109.633 108.37 111.1521 108.2628 109.7789 112.0295 111.2528 109.4522 107.7457 108.4299 107.7949 112.1462 109.4816 111.313 110.0175 108.2602 105.3999 113.2538 109.2276 109.7455 109.1835 108.442 106.7818 111.2555 109.7774 110.7127 109.7259 107.7279 107.5486 113.5277 109.3233 109.3365 108.8495 108.7439 106.8427 111.4967 109.8882 109.8543 109.0806 109.1869 107.232 110.86 110.3537 110.8877 108.184 108.2875 108.1708 110.9897 110.2516 111.0369 108.0836 108.3099 108.0621 126.2105 109.7381 124.0514 109.8257 109.7821 109.3686 110.6579 108.5821 108.5919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 12 12 12 3 3 1 1 1 5 5 5 14 14 14 1 1 1 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 3 3 3 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 4 5 14 2 13 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 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 35 178.8915 -58.8596 60.9442 -29.9964 149.9721 -57.5824 -178.2572 62.7221 -178.9203 60.4049 -58.6158 60.4316 -60.2432 -179.2639 177.5753 -60.0134 56.1146 -61.1129 61.2984 177.4263 58.6371 -178.9515 -62.8236 178.3469 -59.7388 57.0101 -58.9656 62.9487 179.6975 57.4493 179.3636 -63.8876 -178.2699 -56.6198 61.9689 59.6236 -178.7263 -60.1375 -55.0735 66.5766 -174.8347 -179.0784 59.1805 -57.4634 58.9826 -62.7585 -179.4024 -57.011 -178.7521 64.604 -178.3594 -57.2885 60.4586 59.9605 -178.9685 -61.2214 -56.8412 64.2297 -178.0232 -60.0928 -179.9319 60.2277 61.912 -57.9271 -177.7675 177.9621 58.123 -61.7174 -60.0489 -179.7795 60.4863 178.4103 58.6797 -61.0545 61.5211 -58.2095 -177.9437 60.7226 -61.1616 179.7877 -119.3081 118.8077 -0.2431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 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= 7503 NPrTT= 36924 LenC2= 6842 LenP2D= 22188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.72D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00057 0.00299 0.00321 0.00334 0.00349 0.00373 0.00482 0.00495 0.00572 0.02165 0.03087 0.03455 0.03506 0.03536 0.03554 0.03559 0.03617 0.03927 0.04616 0.04787 0.04822 0.04838 0.04869 0.04895 0.05169 0.05538 0.05551 0.05597 0.05614 0.05978 0.07137 0.08203 0.08327 0.08369 0.08377 0.08404 0.08427 0.08789 0.12112 0.12194 0.12239 0.12249 0.12267 0.12443 0.15186 0.15955 0.15996 0.15999 0.16002 0.16004 0.16062 0.16117 0.16472 0.17767 0.19157 0.21283 0.21779 0.21888 0.21945 0.22131 0.22696 0.23329 0.25766 0.26485 0.29008 0.29147 0.29480 0.29626 0.29962 0.30269 0.30886 0.31632 0.33222 0.33598 0.33909 0.33942 0.33999 0.34021 0.34037 0.34066 0.34070 0.34106 0.34115 0.34234 0.34276 0.34280 0.34288 0.34293 0.34309 0.34320 0.34359 0.34381 0.34421 0.34793 0.35483 0.41834 0.51764 0.91153 RFO step: Lambda=-3.79375241D-08. 1 2 3 0.00377845 0.00002584 0.00000000 0.00002504 0.00000044 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.85544 2.63855 2.36935 2.90040 2.91302 2.09454 2.91827 2.09398 2.09480 2.92307 2.09435 2.09190 2.92049 2.09815 2.09284 2.92218 2.09756 2.09510 2.91766 2.09675 2.09624 2.91694 2.09614 2.09524 2.09083 2.08916 2.09067 2.09069 2.08899 2.09106 2.86258 2.08161 2.08906 2.07918 2.04459 1.83949 1.88880 1.86710 2.00768 1.94144 1.91214 1.98680 1.88530 1.89675 1.90824 1.91809 1.86450 1.97764 1.90596 1.88914 1.92015 1.89447 1.87337 1.96927 1.90963 1.90486 1.90622 1.91071 1.85995 1.96246 1.90818 1.92685 1.90327 1.89996 1.86017 1.96904 1.90818 1.90489 1.91151 1.91200 1.85471 1.96888 1.90620 1.90330 1.91297 1.91335 1.85566 1.93685 1.94684 1.93624 1.88156 1.87782 1.88178 1.93684 1.94529 1.93828 1.88110 1.87862 1.88095 2.15772 1.92880 2.19657 1.93613 1.90964 1.91439 1.87979 1.92926 1.89378 2.65100 -1.47582 0.58311 -0.03103 3.09643 -1.14193 3.01853 1.00180 3.06236 0.93964 -1.07709 0.87548 -1.24724 3.01922 2.99916 -1.13714 0.89708 -1.23278 0.91411 2.94833 0.96924 3.11613 -1.13283 -3.14053 -1.01461 1.01440 -1.03059 1.09534 3.12434 1.01065 3.13657 -1.11761 -3.05404 -0.93745 1.10359 1.09010 -3.07649 -1.03545 -0.95499 1.16160 -3.08055 3.13701 1.00553 -1.01640 1.00916 -1.12232 3.13893 -1.02121 3.13049 1.10856 -3.13807 -1.00622 1.01487 1.02572 -3.12562 -1.10453 -0.99729 1.13455 -3.12754 -1.04658 3.13824 1.04001 1.08303 -1.01533 -3.11357 3.11084 1.01248 -1.08575 -1.04107 -3.13780 1.04786 3.11408 1.01735 -1.08017 1.08351 -1.01322 -3.11074 0.64234 -1.42914 2.77859 -2.51378 1.69793 -0.37753 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00000 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 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00022 -0.00002 0.00002 -0.00011 -0.00003 -0.00003 0.00005 0.00000 0.00000 -0.00003 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00001 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 0.00001 -0.00013 0.00008 0.00006 0.00000 0.00012 -0.00030 0.00000 0.00013 0.00001 0.00003 -0.00008 -0.00001 0.00010 0.00000 0.00000 0.00000 0.00012 -0.00005 -0.00004 -0.00001 0.00003 -0.00005 0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00005 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00007 0.00015 -0.00023 0.00038 -0.00033 -0.00008 0.00034 0.00033 -0.00068 -0.00110 -0.00105 -0.00117 -0.00040 -0.00093 -0.00011 -0.00005 -0.00010 0.00011 0.00017 0.00013 -0.00005 0.00001 -0.00003 0.00128 0.00130 0.00119 0.00129 0.00132 0.00121 0.00144 0.00146 0.00135 0.00001 0.00001 -0.00001 -0.00006 -0.00006 -0.00008 -0.00006 -0.00006 -0.00008 0.00033 0.00036 0.00037 0.00033 0.00036 0.00036 0.00038 0.00041 0.00041 -0.00009 -0.00008 -0.00008 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00003 -0.00003 -0.00002 -0.00007 -0.00008 -0.00007 -0.00008 -0.00009 -0.00007 0.00006 0.00006 0.00006 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 -0.01160 -0.01205 -0.01098 -0.01215 -0.01259 -0.01152 -0.00023 0.00000 -0.00001 0.00008 0.00004 0.00004 -0.00004 -0.00002 0.00002 0.00006 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00007 -0.00002 -0.00007 0.00012 0.00004 -0.00004 -0.00002 -0.00003 0.00004 -0.00003 0.00001 -0.00006 0.00002 0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00002 -0.00004 0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 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0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00016 0.00006 0.00013 -0.00002 0.00005 -0.00019 0.00004 0.00009 -0.00001 0.00001 -0.00003 -0.00004 0.00010 -0.00005 0.00002 0.00001 0.00010 -0.00001 -0.00005 0.00000 0.00001 -0.00006 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00029 -0.00028 0.00038 -0.00033 -0.00002 0.00065 0.00020 -0.00091 -0.00052 -0.00049 -0.00056 -0.00055 -0.00088 0.00032 0.00044 0.00040 0.00047 0.00059 0.00055 0.00039 0.00051 0.00047 0.00094 0.00100 0.00090 0.00093 0.00099 0.00088 0.00099 0.00105 0.00095 0.00053 0.00052 0.00050 0.00041 0.00041 0.00039 0.00040 0.00040 0.00038 0.00093 0.00094 0.00098 0.00088 0.00089 0.00093 0.00094 0.00095 0.00099 0.00004 0.00005 0.00003 0.00005 0.00005 0.00004 0.00007 0.00007 0.00006 0.00019 0.00016 0.00019 0.00017 0.00014 0.00017 0.00015 0.00013 0.00015 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00010 -0.00010 -0.00009 -0.00007 -0.00006 -0.00006 -0.00008 -0.00008 -0.00007 -0.01344 -0.01426 -0.01294 -0.01378 -0.01460 -0.01328 2.85544 2.63853 2.36937 2.90037 2.91302 2.09455 2.91828 2.09397 2.09481 2.92310 2.09436 2.09193 2.92051 2.09816 2.09285 2.92218 2.09756 2.09510 2.91765 2.09676 2.09624 2.91695 2.09614 2.09525 2.09083 2.08917 2.09068 2.09070 2.08900 2.09107 2.86259 2.08145 2.08912 2.07931 2.04457 1.83954 1.88861 1.86714 2.00777 1.94143 1.91215 1.98676 1.88525 1.89685 1.90819 1.91811 1.86451 1.97774 1.90595 1.88909 1.92015 1.89448 1.87331 1.96927 1.90962 1.90488 1.90622 1.91071 1.85993 1.96246 1.90819 1.92684 1.90327 1.89993 1.86020 1.96904 1.90819 1.90490 1.91149 1.91199 1.85471 1.96886 1.90619 1.90333 1.91297 1.91334 1.85568 1.93686 1.94682 1.93625 1.88156 1.87782 1.88178 1.93685 1.94529 1.93828 1.88109 1.87862 1.88094 2.15772 1.92908 2.19629 1.93652 1.90930 1.91437 1.88043 1.92946 1.89287 2.65047 -1.47632 0.58255 -0.03158 3.09555 -1.14161 3.01897 1.00220 3.06283 0.94023 -1.07654 0.87587 -1.24673 3.01968 3.00010 -1.13614 0.89798 -1.23185 0.91510 2.94921 0.97024 3.11719 -1.13188 -3.14000 -1.01408 1.01490 -1.03018 1.09574 3.12473 1.01105 3.13697 -1.11723 -3.05311 -0.93651 1.10457 1.09098 -3.07560 -1.03453 -0.95405 1.16255 -3.07956 3.13705 1.00558 -1.01637 1.00921 -1.12227 3.13897 -1.02114 3.13056 1.10862 -3.13788 -1.00606 1.01506 1.02589 -3.12548 -1.10436 -0.99714 1.13468 -3.12739 -1.04660 3.13823 1.04001 1.08302 -1.01534 -3.11356 3.11083 1.01247 -1.08576 -1.04117 -3.13790 1.04778 3.11402 1.01728 -1.08022 1.08343 -1.01330 -3.11081 0.62890 -1.44340 2.76565 -2.52756 1.68333 -0.39081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.025948 0.003778 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.372389e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 3 12 12 4 5 14 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 27 28 29 30 31 32 13 33 34 35 1.511 1.3963 1.2538 1.5348 1.5415 1.1084 1.5443 1.1081 1.1085 1.5468 1.1083 1.107 1.5455 1.1103 1.1075 1.5464 1.11 1.1087 1.544 1.1096 1.1093 1.5436 1.1092 1.1088 1.1064 1.1055 1.1063 1.1063 1.1054 1.1065 1.5148 1.1015 1.1055 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 3 1 1 1 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 27 27 28 9 9 9 30 30 31 1 1 2 12 12 12 33 33 34 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 4 5 14 5 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 13 13 33 34 35 34 35 35 117.1463 105.3952 108.2203 106.9767 115.0317 111.2361 109.5578 113.8351 108.0195 108.6759 109.3342 109.8987 106.8277 113.3107 109.2033 108.2395 110.0165 108.545 107.3363 112.8309 109.4138 109.1407 109.2184 109.4755 106.5673 112.441 109.3305 110.4005 109.0493 108.8598 106.5799 112.8175 109.3304 109.1422 109.5212 109.5497 106.2672 112.8087 109.2175 109.0511 109.6053 109.6268 106.3216 110.9731 111.5457 110.9384 107.8053 107.5913 107.8182 110.9727 111.457 111.0553 107.7791 107.637 107.7703 123.6284 110.5119 125.8541 110.9323 109.4142 109.6864 107.7038 110.5383 108.5053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 12 12 12 3 3 1 1 1 5 5 5 14 14 14 1 1 1 4 4 4 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 3 3 3 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 4 5 14 2 13 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 151.8909 -84.5585 33.4095 -1.7777 177.4124 -65.4279 172.9492 57.399 175.4605 53.8375 -61.7126 50.1614 -71.4615 172.9883 171.8391 -65.1531 51.399 -70.633 52.3748 168.9269 55.5335 178.5414 -64.9066 -179.9392 -58.1326 58.1207 -59.0485 62.7581 179.0115 57.9058 179.7124 -64.0342 -174.9836 -53.7118 63.2308 62.4584 -176.2698 -59.3272 -54.717 66.5548 -176.5026 179.7376 57.6126 -58.2356 57.8209 -64.3042 179.8477 -58.5111 179.3638 63.5157 -179.798 -57.6523 58.1477 58.7695 -179.0848 -63.2848 -57.1405 65.0052 -179.1949 -59.9648 179.808 59.588 62.0528 -58.1744 -178.3943 178.2381 58.0109 -62.209 -59.6488 -179.7829 60.0382 178.4239 58.2898 -61.8891 62.0808 -58.0533 -178.2322 36.8033 -81.8835 159.2013 -144.0287 97.2845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:10,11,13,8,9,6,7,4,5,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.3,12.1/rA:35OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s1s2;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310211 0.000000 1.425753 2.783905 0.000000 2.420060 4.266018 1.535058 0.000000 2.419971 3.092728 1.534154 2.531723 0.000000 2.911291 4.792217 2.544083 1.533127 3.902360 0.000000 3.786708 4.253611 2.544492 3.034326 1.532421 4.453200 0.000000 4.323220 6.311897 3.919697 2.558498 5.089764 1.530553 5.416875 0.000000 4.945813 5.100184 3.898741 4.445929 2.526860 5.922592 1.529002 6.819539 0.000000 5.269514 7.149261 5.095899 3.921724 6.416608 2.552238 6.815147 1.520828 8.261825 0.000000 6.264508 6.403571 5.064921 5.368264 3.880479 6.777811 2.520518 7.491492 1.520350 8.928232 0.000000 1.365812 1.223573 2.363066 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2.197418 8.919034 1.106338 9.798036 6.036098 6.419800 5.442549 4.809396 4.477523 6.891938 7.437642 3.157520 2.619297 7.471335 7.053223 3.107753 2.547875 9.085792 9.416887 1.785507 1.787380 0.000000 6.583244 6.432290 5.293854 5.903413 4.277364 7.103876 2.838575 7.984685 2.197523 9.270087 1.106347 6.965191 8.370121 5.144976 5.249381 6.412465 4.834313 4.446028 6.905002 7.822560 2.615569 3.145547 7.518330 8.375565 3.108273 2.548102 9.147618 9.970615 9.867415 0.000000 7.228139 7.317727 6.087495 6.667470 4.768357 8.054690 3.537326 8.868974 2.202957 10.278860 1.105448 7.684380 8.945488 6.217579 6.067281 6.908093 4.967776 4.882713 8.067058 8.716131 3.817426 3.806291 8.427355 9.059501 2.530469 2.529078 10.316580 10.927015 10.841346 1.786870 0.000000 6.669466 7.123360 5.338351 5.560114 4.278728 6.872962 2.842972 7.486200 2.198716 8.884773 1.106542 7.368730 8.710073 5.495419 4.765619 5.841344 4.480213 4.777621 6.892936 7.676962 3.174387 2.603256 6.915511 7.706190 2.548100 3.108922 8.924244 9.442685 9.553055 1.786134 1.786927 0.000000 2.522421 3.281403 4.010133 4.631034 4.873818 4.586194 6.340982 5.759402 7.357540 6.278264 8.787047 2.168024 1.101540 4.350983 5.708938 4.591280 4.963449 4.701038 5.007294 3.664551 6.532671 6.786098 6.659247 5.718150 7.424679 7.212081 6.631491 7.231107 5.677798 8.965790 9.543229 9.140848 0.000000 2.834846 3.038969 4.208731 5.215165 4.517712 5.635388 6.009922 6.926713 6.700446 7.694026 8.197736 2.151744 1.105483 4.605272 6.178518 5.124200 4.550370 4.006718 6.029026 4.928373 6.278249 6.668736 7.680210 6.852414 6.710321 6.345062 8.027489 8.656331 7.232784 8.433016 8.795360 8.714481 1.782161 0.000000 3.309915 2.648061 4.604642 5.628721 5.282956 5.657440 6.639172 7.022636 7.522718 7.502835 8.910345 2.151310 1.100256 4.610588 6.599854 5.827623 5.625932 4.771884 5.778970 4.858729 6.621464 7.310199 7.829105 7.175438 7.761775 7.136499 7.637462 8.537573 6.959503 8.936308 9.603493 9.448108 1.809518 1.790182 0.000000 0.6467585 0.3930986 0.2607096 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= 169 169 169 170 170 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 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= 7503 NPrTT= 36924 LenC2= 6803 LenP2D= 21932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.74D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.617140575313 -581.672401959897 -0.055261384583 -581.908694311799 -0.236292351903 -580.852238899986 1.056455411814 -581.919707832936 -1.067468932950 -582.039371262085 -0.119663429149 -582.040669894379 -0.001298632294 -582.040965695462 -0.000295801083 -582.040992103585 -0.000026408122 -582.041060378473 -0.000068274888 -582.041060353574 0.000000024899 -582.041060525071 -0.000000171498 -582.041060594782 -0.000000069711 -582.041060609589 -0.000000014807 -582.041060609907 -0.000000000318 -582.041060609938 -0.000000000030 -582.041060609923 0.000000000015 -582.041060610 17 5.798729220567e+02 -3.023438429376e+03 1.027655835351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10681845e-01 -4.95104071e-01 -7.31213106e-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 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017558720 0.005801418 -0.022068596 0.022844925 -0.004345294 0.036971125 0.012720117 -0.040322329 0.012840395 -0.012960637 0.011532153 0.000182602 0.000531342 -0.004075028 0.001788336 -0.003069407 0.000329542 -0.001930781 0.003955878 0.005591986 -0.007471183 0.003971368 -0.000792467 -0.000366199 -0.000985118 -0.001148047 0.003950509 -0.002521637 -0.000377604 0.000637116 0.005801049 -0.002197896 -0.000777333 -0.013579677 0.026078576 -0.025151399 0.001429961 0.010051472 0.002885902 0.002680661 -0.000349986 0.008387314 0.006415381 -0.003564758 0.002621299 0.002533976 -0.000625302 -0.007774254 -0.002678004 -0.002310176 -0.007624681 0.002492480 0.005466100 0.005221781 -0.000572882 0.000727403 0.008519177 -0.000991502 0.006879316 -0.001180614 -0.000287646 -0.000681790 0.007885573 -0.004726243 -0.006124067 -0.001301287 0.003748679 -0.007908130 0.001225842 0.001817803 -0.000884919 -0.008185252 -0.000618204 0.002233193 -0.007842243 0.003591188 0.007035410 0.001333354 -0.001772111 0.000510328 0.007394982 -0.005965704 -0.004535066 -0.001483093 -0.003752210 0.006387755 -0.001523923 0.000323586 -0.001520106 0.007132120 0.007292709 -0.003091844 -0.001217348 -0.003376653 -0.006427675 -0.001805726 -0.006593750 0.000584629 -0.005728949 -0.001945452 -0.002082821 -0.007356465 0.001804453 0.004156022 0.001811897 0.040322329 0.008832994 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -582.059629586055 -582.059861351283 -0.000231765227 -582.059796299205 0.000065052078 -582.059779051895 0.000017247310 -582.059796681522 -0.000017629628 -582.059797841383 -0.000001159860 -582.059797854453 -0.000000013070 -582.059797855402 -0.000000000949 -582.059797855406 -0.000000000004 -582.059797855407 -0.000000000001 -582.059797855 10 5.790011136201e+02 -2.990613248890e+03 1.011894259973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -18.795115 -18.752677 -10.023879 -9.952558 -9.904066 -9.893947 -9.892571 -9.892123 -9.890456 -9.889100 -9.886747 -9.880400 -9.879284 -0.996671 -0.920549 -0.741291 -0.715253 -0.695632 -0.671364 -0.649703 -0.605907 -0.562626 -0.542301 -0.515242 -0.514902 -0.491103 -0.437101 -0.419584 -0.416263 -0.409464 -0.401434 -0.388868 -0.375946 -0.375311 -0.364008 -0.361251 -0.351725 -0.346357 -0.330557 -0.325205 -0.321036 -0.311826 -0.300864 -0.292908 -0.288777 -0.285310 -0.282061 -0.278365 -0.274598 -0.272039 -0.243665 -0.219738 -0.038803 0.057776 0.080894 0.082465 0.095464 0.099919 0.105244 0.109447 0.120876 0.124997 0.132329 0.139745 0.148289 0.153436 0.156860 0.159902 0.164932 0.165949 0.170673 0.176032 0.176539 0.181951 0.182711 0.187886 0.196792 0.203281 0.204309 0.212145 0.219716 0.221887 0.228399 0.241645 0.247283 0.254778 0.259064 0.263206 0.268452 0.275861 0.278979 0.282825 0.292527 0.304474 0.313725 0.316613 0.324648 0.329800 0.341052 0.363807 0.370457 0.375947 0.382092 0.397554 0.402445 0.417478 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0.00390 0.00451 0.07546 0.08198 -0.04874 0.16119 -0.12418 -0.32531 -0.19719 -0.00629 0.02431 0.03668 -0.05244 -0.02637 -0.19239 0.03988 -0.03898 0.14421 0.23457 -0.13327 0.08635 -0.48500 -0.36568 0.42140 -0.12023 0.19145 0.32528 -0.07327 -0.15018 -0.63390 0.41704 0.46108 0.45238 -0.81736 -1.01475 0.11629 -0.06040 -0.10671 -0.13042 0.30896 0.07038 0.22450 -0.12765 -0.25010 -0.05266 1.81204 0.17517 -0.89926 -0.64563 0.10452 0.04457 0.37540 0.04034 0.13443 -0.03803 0.30410 -0.12926 -0.09975 -0.08070 0.30055 -0.29550 -0.09248 0.08368 -0.12375 -0.20356 -0.03429 -0.07311 -0.00272 0.00379 -0.00893 -0.11810 0.05153 -0.00731 0.00204 -0.00431 0.00752 -0.01038 -0.00192 -0.03134 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13243 0.85926 0.95027 0.91109 1.22936 0.97762 1.20235 0.45201 0.15980 0.40672 1.13253 0.85917 0.97529 0.85864 1.02552 1.31225 1.03867 0.34023 0.44831 0.26401 1.17451 0.81394 0.74538 0.58155 0.89262 0.70588 0.92516 0.02860 -0.02741 0.12723 1.17427 0.81415 0.72431 0.63431 0.86667 0.89104 0.91157 0.06815 0.16331 0.18807 1.17428 0.81414 0.72420 0.63804 0.86392 0.89844 0.90455 0.08989 0.14568 0.16624 1.17430 0.81424 0.72402 0.61577 0.85723 0.89940 0.89926 0.05080 0.14751 0.16472 1.17431 0.81426 0.72466 0.61521 0.87014 0.88180 0.90113 0.08405 0.13368 0.16468 1.17431 0.81428 0.72418 0.60927 0.85833 0.88883 0.90258 0.04935 0.15795 0.17454 1.17431 0.81428 0.72424 0.61056 0.86129 0.88703 0.90176 0.09255 0.11693 0.17154 1.17426 0.81436 0.72481 0.68555 0.87669 0.91510 0.90766 0.15616 0.22680 0.21552 1.17426 0.81436 0.72468 0.68595 0.90928 0.88385 0.90688 0.21411 0.17101 0.21337 1.17469 0.81404 0.81272 0.22276 0.75564 0.84963 0.81836 0.13188 0.05302 0.08592 1.17417 0.81433 0.72703 0.71511 0.93074 0.88717 0.92621 0.20994 0.17166 0.20717 0.51140 0.26154 0.51250 0.28482 0.51127 0.28142 0.51218 0.28517 0.51196 0.26412 0.51314 0.30092 0.51240 0.27486 0.51268 0.29089 0.51502 0.28946 0.51420 0.29416 0.51411 0.28899 0.51416 0.28840 0.51386 0.28474 0.51088 0.27826 0.51136 0.27308 0.51084 0.27811 0.51077 0.27665 0.51125 0.27126 0.51090 0.28004 0.50519 0.24902 0.50274 0.25117 0.50521 0.25052 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 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.280924 -0.254624 0.032533 -0.435857 -0.419377 -0.347246 -0.363929 -0.353615 -0.354489 -0.696924 -0.697740 0.281350 -0.763539 0.227060 0.202682 0.207305 0.202648 0.223923 0.185934 0.212744 0.196437 0.195512 0.191637 0.196898 0.197437 0.201407 0.210860 0.215562 0.211051 0.212572 0.217497 0.209060 0.245791 0.246089 0.244276 0.00000 -2.42720585e-01 -4.06519111e-01 -6.31604092e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6169 -1.0333 -1.6054 2.0064 -81.9262 -79.5569 -85.0797 -3.3757 -2.1269 -5.8410 0.2614 2.6307 -2.8921 -3.3757 -2.1269 -5.8410 6.2615 56.6008 12.1261 -13.7609 10.5005 0.4636 -1.8440 3.2612 -15.7550 -5.0014 -3573.9410 -1983.8974 -266.9996 149.6539 -0.1274 128.3272 -16.4277 -14.8534 24.1184 -951.4430 -641.0428 -412.8302 12.1484 -24.8654 46.3387 0 -582.0597979 3.422E-9 6.368E-6 0.1943695,1.9558719,-2.1502413,-2.5097265,-1.5812882,-4.342613 C01 [X(C11H22O2)] -0.2427206 -0.4065191 -0.6316041 @ 0.000003009 -0.000022992 0.000007145 0.000011948 -0.000001461 -0.000006631 -0.000006541 0.000026261 -0.000014276 0.000001309 -0.000000895 -0.000000308 -0.000001162 -0.000005178 0.000001774 0.000002356 0.000001236 -0.000001004 -0.000000920 0.000000640 0.000002810 -0.000000725 -0.000000888 -0.000000257 0.000000150 0.000000697 0.000001980 0.000001223 0.000000539 -0.000000189 -0.000001071 0.000001132 0.000005165 -0.000023846 0.000007707 0.000016080 -0.000018866 -0.000004874 0.000002468 0.000002746 -0.000002072 0.000001843 0.000002955 0.000000003 0.000001522 0.000000684 -0.000000597 -0.000001853 0.000001854 -0.000002670 -0.000001013 0.000001415 0.000002930 0.000000254 -0.000001153 0.000001902 0.000000896 -0.000001479 0.000001513 -0.000001775 -0.000001099 0.000003424 0.000002136 -0.000001626 -0.000001976 0.000001449 0.000000547 -0.000001485 0.000001832 0.000000619 -0.000001837 -0.000001783 0.000001210 -0.000001383 0.000001427 0.000000797 0.000001034 0.000002775 -0.000001174 0.000001282 0.000000196 -0.000001007 -0.000001005 -0.000001173 -0.000000664 0.000001181 -0.000002187 -0.000000163 0.000001806 0.000005444 0.000001415 -0.000000141 0.000004422 -0.000000534 -0.000001058 0.000004955 0.000011148 -0.000006827 -0.000022049 0.000007163 0.000008373 -0.000008301 0.000009484 -0.000004321 -0.000003774 164.11649999999997 AuxInfo=1/0/N:10,11,13,8,9,6,7,4,5,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.3,12.1/rA:35OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s1s2;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000077465 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:10,11,13,8,9,6,7,4,5,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.3,12.1/rA:35OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s1s2;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9322.inp" -scrdir="/scratch/" chk=000077465-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 000077465 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000201 0.000048 0.099461 0.029238 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.194872e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 817.6580935546 174 400 174 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 164.11649999999997 AuxInfo=1/0/N:10,11,13,8,9,6,7,4,5,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.3,12.1/rA:35OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s1s2;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336792 0.000000 1.511036 2.796503 0.000000 2.422869 4.181159 1.534826 0.000000 2.473066 3.335157 1.541503 2.595009 0.000000 2.993312 4.555128 2.579946 1.544281 3.972671 0.000000 3.874366 4.370627 2.579925 3.240159 1.546823 4.600088 0.000000 4.384090 6.096422 3.954734 2.573970 5.167772 1.545457 5.614862 0.000000 5.032317 5.321412 3.952812 4.670825 2.570994 6.100241 1.546352 7.061950 0.000000 5.379940 6.859554 5.153363 3.953272 6.509086 2.573501 6.984620 1.543958 8.477069 0.000000 6.391325 6.553362 5.152226 5.677007 3.952013 7.018970 2.573799 7.834038 1.543578 9.218719 0.000000 1.396261 1.253805 2.481537 3.675268 3.203113 4.030289 4.535198 5.507069 5.549968 6.300560 6.909860 0.000000 2.393001 2.468114 3.805031 4.763102 4.459940 4.938323 5.903365 6.274357 6.806303 6.907913 8.240563 1.514812 0.000000 2.118909 2.422914 1.108383 2.194669 2.179143 2.783572 2.793451 4.243377 4.210189 5.248261 5.238597 2.564760 4.031705 0.000000 3.387086 4.862948 2.153080 1.108088 2.779274 2.178473 2.855875 2.809678 4.276867 4.244862 5.037421 4.558234 5.763096 2.584496 0.000000 2.612461 4.735697 2.161970 1.108518 2.850502 2.186071 3.674098 2.809673 4.905359 4.251381 6.005160 4.000297 4.843348 3.094130 1.779850 0.000000 2.747772 4.096670 2.174487 2.789726 1.108283 4.263508 2.189646 5.268314 2.843127 6.691389 4.271306 3.680011 4.676899 3.091420 3.024099 2.596422 0.000000 2.618040 2.793881 2.160979 3.513892 1.106985 4.737620 2.169626 6.059492 2.758157 7.309659 4.207053 2.860730 4.063498 2.523487 3.817752 3.775594 1.784619 0.000000 3.410089 4.407050 2.816763 2.181143 4.237989 1.110292 4.658412 2.179642 6.203300 2.798881 6.994064 4.168900 5.222452 2.566410 2.527196 3.100472 4.773828 4.910020 0.000000 2.625262 4.246499 2.811253 2.175519 4.278366 1.107485 5.196202 2.180882 6.649537 2.807238 7.718921 3.530638 4.167253 3.062942 3.089962 2.538905 4.512060 4.868113 1.777782 0.000000 4.121139 4.125446 2.778098 3.561977 2.182061 4.671415 1.109979 5.775688 2.177997 7.005628 2.803998 4.558717 6.029240 2.531357 3.159132 4.256720 3.101422 2.541653 4.464338 5.291240 0.000000 4.270008 5.143096 2.868292 2.962680 2.194860 4.313441 1.108679 5.064264 2.174569 6.486081 2.787639 5.165233 6.507399 3.182495 2.261257 3.345967 2.531498 3.095361 4.441352 5.079215 1.778634 0.000000 4.984159 6.591914 4.236087 2.799177 5.263226 2.180544 5.403834 1.109554 6.808048 2.181697 7.384737 6.137489 7.067615 4.465826 2.577973 3.125275 5.391930 6.243246 2.536480 3.095169 5.542386 4.687296 0.000000 4.486853 6.485748 4.236705 2.801015 5.302889 2.177902 5.881059 1.109280 7.225516 2.181862 8.082890 5.723981 6.328244 4.769978 3.138831 2.579825 5.171041 6.216329 3.093364 2.530570 6.232757 5.303972 1.775148 0.000000 5.184013 5.820502 4.257388 4.820070 2.792538 6.337479 2.179624 7.189912 1.109228 8.673464 2.182205 5.837003 6.947614 4.762503 4.483630 4.800633 2.611382 3.062149 6.623058 6.841155 3.092794 2.534038 6.965536 7.183434 0.000000 5.076313 4.959486 4.205084 5.213101 2.793666 6.588855 2.177113 7.707503 1.108755 9.068468 2.182131 5.324712 6.521664 4.359471 4.994750 5.480157 3.180149 2.520410 6.638789 7.006323 2.523066 3.087984 7.563710 7.895888 1.775099 0.000000 5.663494 6.806872 5.315326 4.276437 6.710885 2.841017 7.056095 2.197918 8.583284 1.106418 9.227917 6.433705 7.155605 5.178254 4.462291 4.815070 7.061121 7.461722 2.612891 3.172735 6.903749 6.600050 2.547120 3.108124 8.914281 9.139680 0.000000 6.357241 7.935503 6.090568 4.772347 7.363791 3.537667 7.760254 2.204478 9.212567 1.105539 9.878190 7.343984 7.912704 6.247487 4.936032 4.937876 7.458650 8.227148 3.816717 3.822251 7.835323 7.149945 2.530342 2.529618 9.348483 9.881236 1.787299 0.000000 5.226791 6.701407 5.314341 4.276589 6.740988 2.837504 7.429023 2.197417 8.919033 1.106337 9.798036 6.036098 6.419800 5.442549 4.809395 4.477522 6.891938 7.437642 3.157519 2.619297 7.471334 7.053223 3.107751 2.547875 9.085792 9.416886 1.785506 1.787380 0.000000 6.583245 6.432290 5.293855 5.903413 4.277365 7.103877 2.838576 7.984685 2.197524 9.270087 1.106347 6.965191 8.370121 5.144976 5.249382 6.412466 4.834314 4.446028 6.905002 7.822559 2.615569 3.145547 7.518330 8.375564 3.108273 2.548103 9.147618 9.970616 9.867415 0.000000 7.228139 7.317727 6.087495 6.667469 4.768356 8.054690 3.537326 8.868974 2.202957 10.278860 1.105447 7.684380 8.945487 6.217579 6.067281 6.908093 4.967776 4.882713 8.067058 8.716131 3.817426 3.806290 8.427355 9.059500 2.530469 2.529078 10.316580 10.927015 10.841345 1.786869 0.000000 6.669467 7.123360 5.338351 5.560114 4.278728 6.872962 2.842973 7.486201 2.198717 8.884773 1.106542 7.368730 8.710073 5.495419 4.765619 5.841345 4.480214 4.777622 6.892937 7.676962 3.174388 2.603256 6.915511 7.706189 2.548100 3.108923 8.924244 9.442685 9.553055 1.786135 1.786927 0.000000 2.522421 3.281403 4.010133 4.631035 4.873819 4.586194 6.340982 5.759402 7.357540 6.278264 8.787048 2.168024 1.101540 4.350983 5.708938 4.591280 4.963449 4.701038 5.007294 3.664552 6.532671 6.786098 6.659247 5.718151 7.424679 7.212080 6.631491 7.231108 5.677798 8.965791 9.543229 9.140848 0.000000 2.834845 3.038969 4.208730 5.215165 4.517712 5.635388 6.009922 6.926712 6.700446 7.694025 8.197736 2.151744 1.105482 4.605272 6.178518 5.124200 4.550370 4.006718 6.029025 4.928373 6.278249 6.668736 7.680210 6.852414 6.710321 6.345061 8.027488 8.656330 7.232784 8.433017 8.795360 8.714481 1.782160 0.000000 3.309915 2.648061 4.604642 5.628722 5.282957 5.657441 6.639172 7.022636 7.522718 7.502835 8.910345 2.151310 1.100256 4.610588 6.599854 5.827623 5.625932 4.771884 5.778970 4.858730 6.621464 7.310199 7.829105 7.175438 7.761775 7.136499 7.637462 8.537574 6.959504 8.936308 9.603493 9.448109 1.809518 1.790182 0.000000 C11H22O2 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 0 164.11649999999997 AuxInfo=1/0/N:10,11,13,8,9,6,7,4,5,12,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.3,12.1/rA:35OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s1s2;s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6467585 0.3930986 0.2607096 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= 7503 NPrTT= 36924 LenC2= 6803 LenP2D= 21932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.74D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.655828851831 -581.794440961031 -0.138612109200 -581.875157334255 -0.080716373224 -581.196510089491 0.678647244764 -581.997963598509 -0.801453509017 -582.043330570324 -0.045366971816 -582.059193701666 -0.015863131342 -582.059699677681 -0.000505976014 -582.059739902453 -0.000040224773 -582.059796369528 -0.000056467074 -582.059796409397 -0.000000039870 -582.059796520105 -0.000000110708 -582.059796568492 -0.000000048388 -582.059796592820 -0.000000024328 -582.059796594006 -0.000000001185 -582.059796594024 -0.000000000019 -582.059796594019 0.000000000006 -582.059796594 17 5.790010548944e+02 -2.990613305542e+03 1.011894360499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 939524096 MDV= 823504340 LenX= 823504340 LenY= 823473623 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= 15225 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597668. 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= 15225 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= 6.34D-15 1.00D-09 XBig12= 1.14D+02 3.60D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.34D-15 1.00D-09 XBig12= 2.67D+01 1.71D+00. 105 vectors produced by pass 2 Test12= 6.34D-15 1.00D-09 XBig12= 4.32D-02 2.11D-02. 105 vectors produced by pass 3 Test12= 6.34D-15 1.00D-09 XBig12= 1.11D-05 4.11D-04. 42 vectors produced by pass 4 Test12= 6.34D-15 1.00D-09 XBig12= 3.00D-10 1.78D-06. 3 vectors produced by pass 5 Test12= 6.34D-15 1.00D-09 XBig12= 8.55D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 465 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.467 -3.737 134.320 3.042 1.001 106.526 183.708 -1.284 197.931 16.633 10.532 198.617 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1637S Fri Jun 9 17:31:36 2017 -18.79512 -18.75266 -10.02386 -9.95256 -9.90406 -9.89394 -9.89258 -9.89213 -9.89046 -9.88910 -9.88674 -9.88040 -9.87929 -0.99667 -0.92054 -0.74129 -0.71526 -0.69563 -0.67136 -0.64970 -0.60591 -0.56262 -0.54230 -0.51524 -0.51490 -0.49110 -0.43710 -0.41958 -0.41626 -0.40946 -0.40143 -0.38887 -0.37595 -0.37531 -0.36401 -0.36125 -0.35172 -0.34636 -0.33055 -0.32520 -0.32103 -0.31182 -0.30086 -0.29291 -0.28878 -0.28531 -0.28206 -0.27836 -0.27460 -0.27204 -0.24366 -0.21973 -0.03878 0.05777 0.08089 0.08247 0.09546 0.09992 0.10525 0.10945 0.12088 0.12499 0.13233 0.13974 0.14829 0.15344 0.15686 0.15990 0.16494 0.16595 0.17067 0.17603 0.17654 0.18195 0.18271 0.18789 0.19679 0.20328 0.20431 0.21217 0.21971 0.22189 0.22840 0.24165 0.24730 0.25478 0.25907 0.26321 0.26844 0.27586 0.27898 0.28284 0.29252 0.30451 0.31372 0.31660 0.32465 0.32981 0.34105 0.36383 0.37051 0.37594 0.38211 0.39756 0.40253 0.41751 0.42109 0.45156 0.45873 0.47489 0.48107 0.49529 0.51008 0.51260 0.52918 0.53678 0.56637 0.59094 0.63308 0.66244 0.69209 0.72027 0.73218 0.78929 0.83407 0.85287 0.86279 0.86589 0.88660 0.90427 0.93357 0.93937 0.97131 0.97517 0.99834 1.02059 1.02200 1.03891 1.04579 1.06342 1.08339 1.08353 1.08519 1.09583 1.10774 1.11067 1.11684 1.15520 1.18595 1.19468 1.19563 1.21241 1.22833 1.26648 1.28909 1.31047 1.32727 1.46078 1.49129 1.66218 1.75264 22.37895 22.46952 22.53219 22.57298 22.61008 22.61600 22.63306 22.66525 22.66814 22.68176 22.69697 41.53087 41.53209 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 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.281059 -0.254786 0.032418 -0.435729 -0.419514 -0.347261 -0.363993 -0.353583 -0.354504 -0.696947 -0.697719 0.281760 -0.763572 0.227045 0.202678 0.207286 0.202705 0.223964 0.185922 0.212752 0.196481 0.195537 0.191628 0.196882 0.197457 0.201422 0.210872 0.215569 0.211053 0.212563 0.217483 0.209050 0.245772 0.246086 0.244280 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.281059 -0.254786 0.259463 -0.025765 0.007155 0.051414 0.028025 0.034927 0.044375 -0.059454 -0.058623 0.281760 -0.027433 0.00000 -1.64847394e-01 -4.25697307e-01 -6.43820987e-01 1.39467497e+02 -3.73664166e+00 1.34320236e+02 3.04215494e+00 1.00134116e+00 1.06525695e+02 -4.4106 0.0004 0.0008 0.0009 3.7015 7.0827 24.5247 37.0973 44.6440 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 24.3129 36.9975 44.5328 46.9093 55.6924 61.9879 69.8603 108.9206 115.2569 144.6603 155.3281 193.8640 216.8900 230.4314 239.8108 256.8458 291.3673 361.1669 388.3454 456.5219 483.4282 513.1752 572.4579 619.2152 722.8912 732.8576 754.6657 786.3746 826.2604 882.7562 892.4367 897.7502 909.5046 940.0030 983.7553 996.2905 1018.5640 1037.5883 1042.3293 1060.9455 1072.8785 1075.2839 1086.8352 1118.9154 1139.0640 1168.9913 1202.4631 1207.3080 1223.8185 1250.5688 1254.7837 1275.1582 1286.5835 1289.2402 1292.2896 1309.7876 1318.6083 1342.4024 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