Gaussian 09 GINC-KIMIK2026 CBGUSER 000142101 EM64L-G09RevD.01 18-Jul-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:12,13,10,9,7,8,4,5,3,6,11,2,1/E:(5,6)(7,8)/CRV:11.3,12.1/rA:33OO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s1s2s6;s10;s1;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23491.inp" -scrdir="/scratch/" chk=000142101.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 000142101 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 11 13 11 4 5 6 14 7 15 16 8 17 18 10 11 19 9 20 21 9 22 23 24 25 12 26 27 28 29 30 31 32 33 1.3655 1.431 1.2243 1.5348 1.5346 1.5275 1.0994 1.5269 1.0973 1.0939 1.527 1.0956 1.0977 1.5352 1.5188 1.0982 1.5255 1.0959 1.0971 1.5254 1.0971 1.0959 1.0959 1.097 1.5233 1.0939 1.0965 1.0942 1.0948 1.0947 1.0941 1.0942 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 6 3 3 3 7 7 15 3 3 3 8 8 17 3 3 3 10 10 11 4 4 4 9 9 20 5 5 5 9 9 22 7 7 7 8 8 24 6 6 6 12 12 26 1 1 2 10 10 10 28 28 29 1 1 1 31 31 32 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 12 12 12 12 12 12 13 13 13 13 13 13 13 5 6 14 6 14 14 7 15 16 15 16 16 8 17 18 17 18 18 10 11 19 11 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 12 26 27 26 27 27 2 6 6 28 29 30 29 30 30 31 32 33 32 33 33 115.5019 110.8545 110.6769 107.2501 110.6787 107.5829 109.6824 111.6616 110.2353 111.5721 109.4581 106.2589 107.4904 111.668 111.2271 109.9389 107.8637 109.0916 106.9017 110.915 108.2982 109.8664 111.4949 108.873 107.3217 111.6521 109.6784 109.4731 109.6074 109.4012 106.9108 111.6517 109.4339 109.6485 109.4516 109.6071 106.9313 111.5807 109.6865 109.4123 109.6784 109.4213 106.9484 112.5112 110.8544 111.2067 105.5939 109.1041 107.2911 125.8512 109.5613 124.5762 111.5738 110.0799 111.0483 107.6033 108.4241 107.9758 110.2343 110.2274 108.1072 110.7436 108.7305 108.7299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 13 13 11 11 11 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 11 11 11 19 19 19 3 3 10 10 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 26 26 26 27 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 13 13 13 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 2 6 31 32 33 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 10 11 19 10 11 19 10 11 19 9 20 21 9 20 21 9 20 21 9 22 23 9 22 23 9 22 23 12 26 27 12 26 27 12 26 27 1 2 1 2 1 2 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 28 29 30 28 29 30 28 29 30 -0.0128 -178.8303 61.278 -61.2774 -179.9974 54.6165 -67.2819 173.3654 177.8242 55.9258 -63.427 -62.5628 175.5388 56.186 -54.6123 -175.171 66.6204 -177.8189 61.6224 -56.5862 62.3629 -58.1958 -176.4044 55.6921 178.3438 -64.7249 179.0013 -58.347 58.5844 -62.448 60.2037 177.135 -54.7865 -176.4826 66.509 67.5587 -54.1373 -171.1458 -176.6517 61.6522 -55.3562 54.7793 -66.5527 176.4542 177.2845 55.9525 -61.0406 -66.9439 171.7241 54.731 -179.5601 -61.5732 57.7003 59.6607 177.6476 -63.0789 -58.5553 59.4317 178.7052 -62.9582 118.2059 59.34 -119.4959 178.4828 -0.3531 54.4666 176.2106 -66.7662 176.2037 -62.0523 54.9709 -66.8706 54.8734 171.8966 -54.4586 -176.2073 66.7689 66.8631 -54.8855 -171.9093 -176.1574 62.094 -54.9298 -64.7673 175.84 56.3182 174.1851 54.7924 -64.7294 59.1461 -60.2466 -179.7685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6666 LenP2D= 22478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.24D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00386 0.00456 0.00512 0.00542 0.00588 0.00649 0.01265 0.01869 0.01963 0.02148 0.03484 0.03631 0.03707 0.03884 0.03906 0.04250 0.04308 0.04599 0.04805 0.04855 0.04884 0.04922 0.04988 0.05527 0.05534 0.05588 0.05635 0.06039 0.06149 0.06651 0.08036 0.08154 0.08183 0.08235 0.08248 0.08399 0.08436 0.08951 0.10099 0.10725 0.12046 0.12195 0.12321 0.14306 0.15195 0.15967 0.15998 0.16024 0.16051 0.16190 0.16495 0.17375 0.17777 0.20573 0.21497 0.21950 0.24200 0.24995 0.26315 0.27722 0.28318 0.28353 0.28935 0.29434 0.29746 0.29903 0.30981 0.31168 0.32086 0.33585 0.33817 0.33934 0.33980 0.34005 0.34014 0.34059 0.34082 0.34140 0.34151 0.34168 0.34235 0.34268 0.34308 0.34339 0.34359 0.34368 0.34448 0.34783 0.35403 0.39543 0.49945 0.90781 RFO step: Lambda=-4.79714213D-08. 1 2 3 0.00188770 0.00000240 0.00000000 0.00000161 0.00000015 0.00000015 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 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 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.65308 2.80048 2.36646 2.93347 2.93631 2.95861 2.09910 2.92479 2.09986 2.09027 2.92205 2.09285 2.09863 2.94320 2.88357 2.09500 2.92181 2.09288 2.09761 2.92130 2.09750 2.09262 2.09257 2.09764 2.91780 2.08935 2.09136 2.08903 2.08853 2.08986 2.08480 2.08495 2.07715 2.01713 1.91451 1.94789 1.89366 1.94407 1.88658 1.87503 1.95576 1.89857 1.93121 1.90578 1.90426 1.86596 1.95812 1.92256 1.90118 1.91140 1.90909 1.85877 1.97467 1.93222 1.89486 1.91906 1.90139 1.83603 1.94832 1.91571 1.90458 1.92664 1.90334 1.86311 1.94389 1.90551 1.91743 1.90449 1.92657 1.86407 1.93084 1.92624 1.90660 1.92742 1.90575 1.86565 1.98312 1.89344 1.89497 1.89978 1.91735 1.87189 2.13107 1.94075 2.21136 1.94714 1.93228 1.94155 1.87830 1.87755 1.88424 1.92638 1.92585 1.83002 1.90057 1.94054 1.94005 -0.00432 3.14043 1.04565 -1.05582 3.13693 0.95502 -1.15379 3.08455 3.11821 1.00940 -1.03545 -1.10232 3.07205 1.02721 -0.95998 -3.09414 1.15630 -3.12539 1.02363 -1.00912 1.10177 -1.03239 -3.06514 1.08767 -3.03236 -1.02524 -3.04909 -0.88593 1.12119 -0.98611 1.17705 -3.09902 -0.97360 -3.11566 1.13145 1.13103 -1.01103 -3.04710 -3.11845 1.02267 -1.01340 0.97900 -1.12528 3.11916 3.11949 1.01521 -1.02354 -1.13272 3.04618 1.00743 3.11565 -1.05218 0.97670 0.94530 3.06066 -1.19365 -1.05833 1.05703 3.08591 -1.11246 2.03247 1.08225 -2.05601 3.12707 -0.01119 0.96246 3.10090 -1.13589 3.09826 -1.04649 0.99991 -1.14332 0.99512 3.04152 -0.96351 -3.10126 1.13535 1.14138 -0.99637 -3.04295 -3.09840 1.04704 -0.99954 -1.10674 3.08509 0.98994 3.06464 0.97328 -1.12187 1.01982 -1.07154 3.11651 0.00000 -0.00007 0.00009 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00004 0.00000 -0.00009 0.00007 0.00000 -0.00002 0.00003 0.00003 0.00002 0.00005 0.00007 0.00006 0.00000 0.00003 0.00014 -0.00001 0.00002 0.00004 0.00004 0.00002 0.00005 0.00004 0.00002 0.00006 -0.00002 0.00004 0.00000 0.00004 0.00007 0.00005 0.00000 0.00001 0.00008 -0.00002 -0.00009 -0.00012 0.00003 0.00017 -0.00002 0.00004 -0.00006 -0.00003 0.00003 -0.00003 0.00005 0.00005 -0.00005 0.00001 0.00005 -0.00012 0.00005 0.00007 -0.00004 0.00026 0.00000 -0.00015 0.00002 -0.00010 -0.00006 -0.00010 0.00007 -0.00004 0.00011 0.00003 0.00008 -0.00003 -0.00011 0.00006 -0.00004 0.00003 0.00004 -0.00006 0.00002 -0.00008 0.00008 0.00000 -0.00019 0.00019 -0.00005 0.00003 -0.00002 0.00007 -0.00001 -0.00003 0.00005 0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00005 -0.00008 0.00000 0.00017 -0.00002 -0.00004 0.00002 -0.00017 -0.00025 -0.00037 -0.00029 0.00036 0.00046 0.00040 0.00043 0.00053 0.00047 0.00042 0.00053 0.00047 -0.00015 0.00003 -0.00009 -0.00005 0.00013 0.00001 -0.00018 0.00000 -0.00012 0.00144 0.00141 0.00144 0.00136 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-0.00080 -0.00090 -0.00080 0.00055 0.00079 0.00079 0.00073 0.00097 0.00097 0.00062 0.00086 0.00086 -0.00026 -0.00011 -0.00021 -0.00011 0.00003 -0.00006 -0.00032 -0.00018 -0.00027 0.00235 0.00225 0.00208 0.00227 0.00217 0.00200 0.00247 0.00237 0.00219 -0.00021 -0.00011 -0.00013 -0.00045 -0.00035 -0.00036 -0.00036 -0.00026 -0.00027 -0.00026 -0.00036 -0.00029 -0.00034 -0.00044 -0.00036 -0.00028 -0.00038 -0.00030 0.00229 0.00235 0.00236 0.00228 0.00233 0.00234 0.00251 0.00256 0.00257 -0.00090 -0.00102 -0.00089 -0.00101 -0.00089 -0.00101 -0.00035 -0.00042 -0.00048 -0.00047 -0.00054 -0.00059 -0.00039 -0.00046 -0.00051 0.00054 0.00059 0.00062 0.00059 0.00063 0.00067 0.00061 0.00066 0.00069 0.00061 0.00055 0.00052 0.00051 0.00045 0.00042 0.00046 0.00040 0.00037 2.65311 2.80033 2.36648 2.93352 2.93630 2.95850 2.09917 2.92488 2.09987 2.09033 2.92218 2.09289 2.09863 2.94321 2.88373 2.09507 2.92183 2.09294 2.09760 2.92130 2.09751 2.09267 2.09262 2.09765 2.91792 2.08937 2.09136 2.08905 2.08857 2.08990 2.08481 2.08498 2.07719 2.01722 1.91439 1.94766 1.89366 1.94440 1.88658 1.87505 1.95568 1.89847 1.93125 1.90568 1.90446 1.86598 1.95807 1.92258 1.90118 1.91130 1.90916 1.85883 1.97472 1.93229 1.89491 1.91892 1.90155 1.83583 1.94829 1.91565 1.90459 1.92661 1.90343 1.86315 1.94406 1.90545 1.91730 1.90451 1.92652 1.86410 1.93100 1.92617 1.90657 1.92731 1.90579 1.86565 1.98296 1.89357 1.89489 1.89983 1.91743 1.87187 2.13113 1.94067 2.21138 1.94712 1.93238 1.94150 1.87831 1.87751 1.88424 1.92649 1.92591 1.83002 1.90057 1.94049 1.93995 -0.00441 3.14022 1.04485 -1.05672 3.13613 0.95558 -1.15300 3.08534 3.11895 1.01037 -1.03448 -1.10170 3.07291 1.02807 -0.96024 -3.09425 1.15609 -3.12551 1.02366 -1.00918 1.10144 -1.03257 -3.06541 1.09002 -3.03010 -1.02316 -3.04681 -0.88375 1.12319 -0.98364 1.17942 -3.09682 -0.97382 -3.11577 1.13132 1.13058 -1.01138 -3.04746 -3.11881 1.02241 -1.01367 0.97874 -1.12564 3.11887 3.11915 1.01477 -1.02391 -1.13299 3.04581 1.00713 3.11794 -1.04983 0.97905 0.94757 3.06299 -1.19132 -1.05582 1.05960 3.08848 -1.11336 2.03144 1.08136 -2.05702 3.12619 -0.01220 0.96211 3.10048 -1.13636 3.09779 -1.04703 0.99932 -1.14370 0.99466 3.04101 -0.96297 -3.10067 1.13597 1.14196 -0.99574 -3.04228 -3.09779 1.04770 -0.99885 -1.10613 3.08564 0.99046 3.06515 0.97373 -1.12145 1.02028 -1.07114 3.11687 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000011 0.009563 0.001888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.538900e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 11 13 11 4 5 6 14 7 15 16 8 17 18 10 11 19 9 20 21 9 22 23 24 25 12 26 27 28 29 30 31 32 33 1.4039 1.4819 1.2523 1.5523 1.5538 1.5656 1.1108 1.5477 1.1112 1.1061 1.5463 1.1075 1.1105 1.5575 1.5259 1.1086 1.5462 1.1075 1.11 1.5459 1.1099 1.1074 1.1073 1.11 1.544 1.1056 1.1067 1.1055 1.1052 1.1059 1.1032 1.1033 1.0992 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 4 5 5 6 3 3 3 7 7 15 3 3 3 8 8 17 3 3 3 10 10 11 4 4 4 9 9 20 5 5 5 9 9 22 7 7 7 8 8 24 6 6 6 12 12 26 1 1 2 10 10 10 28 28 29 1 1 1 31 31 32 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 12 12 12 12 12 12 13 13 13 13 13 13 13 5 6 14 6 14 14 7 15 16 15 16 16 8 17 18 17 18 18 10 11 19 11 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 12 26 27 26 27 27 2 6 6 28 29 30 29 30 30 31 32 33 32 33 33 115.573 109.6936 111.6057 108.4987 111.3872 108.093 107.4315 112.0568 108.7798 110.65 109.1929 109.1058 106.9114 112.1922 110.1544 108.9296 109.5149 109.3829 106.4994 113.1405 110.7082 108.5674 109.9543 108.9417 105.1966 111.6305 109.7619 109.1247 110.3884 109.0534 106.7484 111.3764 109.1779 109.8606 109.1193 110.3842 106.8033 110.629 110.3653 109.2403 110.433 109.1914 106.8941 113.6242 108.486 108.5738 108.8491 109.8562 107.2515 122.1014 111.1967 126.7017 111.5631 110.7116 111.2427 107.6189 107.5757 107.9589 110.3736 110.3433 104.8525 108.8947 111.185 111.1567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 13 13 11 11 11 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 11 11 11 19 19 19 3 3 10 10 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 26 26 26 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 13 13 13 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 2 6 31 32 33 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 10 11 19 10 11 19 10 11 19 9 20 21 9 20 21 9 20 21 9 22 23 9 22 23 9 22 23 12 26 27 12 26 27 12 26 27 1 2 1 2 1 2 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 28 29 30 28 29 30 28 29 -0.2476 179.9332 59.9111 -60.4943 179.733 54.7188 -66.1072 176.7317 178.6604 57.8344 -59.3267 -63.1583 176.0158 58.8546 -55.0027 -177.2809 66.251 -179.0719 58.6499 -57.8182 63.1266 -59.1516 -175.6197 62.3188 -173.7412 -58.7419 -174.6998 -50.7598 64.2395 -56.4998 67.4402 -177.5605 -55.7833 -178.5142 64.8273 64.8033 -57.9276 -174.586 -178.6743 58.5949 -58.0636 56.0929 -64.4737 178.7144 178.7338 58.1672 -58.6447 -64.9 174.5334 57.7216 178.5135 -60.2853 55.9607 54.1616 175.3628 -68.3912 -60.6377 60.5635 176.8095 -63.7391 116.4519 62.0085 -117.8005 179.1681 -0.6409 55.145 177.6683 -65.0814 177.5171 -59.9595 57.2907 -65.5073 57.016 174.2663 -55.205 -177.6889 65.0506 65.396 -57.0879 -174.3484 -177.5251 59.991 -57.2695 -63.4114 176.7626 56.7197 175.5907 55.7647 -64.2782 58.4316 -61.3945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:12,13,10,9,7,8,4,5,3,6,11,2,1/E:(5,6)(7,8)/CRV:11.3,12.1/rA:33OO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s1s2s6;s10;s1;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306888 0.000000 2.844656 3.428539 0.000000 4.241655 4.763131 1.534815 0.000000 3.445373 3.449063 1.534619 2.527390 0.000000 2.357992 2.432335 1.527541 2.518871 2.518737 0.000000 5.210582 5.909873 2.533200 1.526885 2.950966 3.881663 0.000000 4.587066 4.914748 2.533213 2.951028 1.526981 3.881697 2.523101 0.000000 5.555393 5.918771 2.961165 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2.186588 3.977848 4.760363 1.107503 3.507927 2.193237 5.183466 6.036371 6.619538 7.779958 3.830905 2.501741 2.502242 5.027790 4.211813 4.890335 0.000000 5.335821 6.346912 2.847439 2.180206 3.384792 4.290438 1.110005 2.820164 2.177900 4.710665 5.316182 6.250919 6.614330 2.649856 3.094495 2.490219 4.214359 4.067814 4.800011 1.779659 0.000000 4.523966 5.366491 2.847471 3.387311 2.179585 4.287226 2.820110 1.109948 2.178477 5.332656 4.608294 6.726317 5.392679 2.643779 4.068589 4.212646 2.497325 3.095001 4.825005 3.832508 2.643457 0.000000 5.292723 5.387195 3.528145 3.983808 2.186479 4.758681 3.507825 1.107364 2.192841 6.099279 4.989196 7.350866 6.032326 3.826246 4.215735 5.030632 2.509638 2.503159 4.933727 4.357350 3.832085 1.780136 0.000000 6.585481 7.028440 4.021693 3.520312 3.516585 5.518117 2.192818 2.193444 1.107339 6.453622 6.324953 7.909232 7.657166 4.222174 3.847118 4.347615 4.351769 3.845298 5.705002 2.538994 2.500891 2.503138 2.539841 0.000000 6.176362 6.077302 3.426383 2.839084 2.832221 4.648585 2.180342 2.179471 1.110026 5.729264 5.552399 7.033467 7.310273 4.079699 2.665024 3.836422 3.833656 2.660135 4.518911 2.505994 3.091890 3.091850 2.504719 1.781224 0.000000 3.957686 4.421142 2.835968 2.756548 4.292638 2.177192 4.186956 5.326277 5.285622 1.105638 3.471884 2.170149 5.372265 3.133303 3.000110 2.123490 4.799681 4.500266 2.502347 4.601669 4.420954 5.549206 6.304736 6.250607 5.494380 0.000000 2.673725 3.972368 2.803442 3.443414 4.216589 2.179121 4.657815 5.254434 5.622489 1.106699 2.820994 2.183948 4.013516 2.532620 4.063107 3.005837 4.374001 4.760493 3.090138 5.348517 4.544699 5.175020 6.224183 6.521914 6.090350 1.781286 0.000000 3.015795 3.139448 4.338641 5.203149 5.339629 2.899613 6.639935 6.746238 7.328068 2.204707 2.698943 1.105466 3.770152 4.462061 5.387430 4.971672 5.200803 5.524499 3.266522 7.335551 6.776049 6.882037 7.499880 8.355091 7.535338 3.101874 2.535999 0.000000 4.320048 4.666538 4.795948 5.169000 6.100784 3.549529 6.613549 7.364410 7.608515 2.193751 4.024316 1.105204 5.317479 4.909798 5.338497 4.593918 6.245401 6.277540 3.831907 7.086887 6.736630 7.500823 8.258939 8.601962 7.808664 2.490020 2.541969 1.784138 0.000000 4.154636 3.607144 4.314836 4.746266 5.335524 2.843147 6.289648 6.745648 7.025762 2.201004 3.307055 1.105904 5.148437 4.797817 4.598427 4.485600 5.494487 5.226878 2.642185 6.788707 6.673845 7.119732 7.501543 8.101094 7.008131 2.553432 3.110695 1.784211 1.788358 0.000000 2.133460 2.702480 5.009268 6.469334 5.248307 4.141344 7.514676 6.490050 7.670755 4.490863 2.733350 4.338766 1.103228 4.820949 6.859319 6.675494 4.456127 5.673570 4.757857 8.509109 7.461173 6.381223 6.914603 8.551791 8.048917 5.593756 4.318784 3.392063 5.074834 4.870831 0.000000 2.133141 2.713006 4.513601 6.065215 4.279271 4.142693 6.832581 5.307679 6.678028 4.980324 2.737152 5.305516 1.103309 4.311816 6.494240 6.525366 3.279966 4.794629 4.766869 7.903837 6.771910 5.156459 5.544631 7.454101 7.095872 5.998113 4.805544 4.590770 6.184295 5.769244 1.795198 0.000000 2.058994 3.789791 4.833467 6.298308 5.082619 4.476189 7.056955 5.993142 7.226411 4.791462 3.322533 5.107589 1.099179 4.276370 6.943077 6.491984 4.276555 5.816748 5.364422 8.099366 6.756314 5.584712 6.465750 7.949882 7.830282 5.821549 4.252008 4.353921 5.733577 5.865544 1.817074 1.816834 0.000000 1.1542994 0.4857302 0.3913036 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= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6632 LenP2D= 22297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.49D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.478747840627 -580.607906252243 -0.129158411616 -580.737119607739 -0.129213355496 -579.682987583543 1.054132024195 -580.719552903324 -1.036565319781 -580.845584620511 -0.126031717186 -580.846161902105 -0.000577281594 -580.846372091168 -0.000210189064 -580.846387544563 -0.000015453395 -580.846298895853 0.000088648710 -580.846298898949 -0.000000003096 -580.846299090547 -0.000000191598 -580.846299200463 -0.000000109916 -580.846299222157 -0.000000021694 -580.846299222585 -0.000000000428 -580.846299222622 -0.000000000037 -580.846299222599 0.000000000023 -580.846299223 17 5.787269443034e+02 -3.108230325413e+03 1.071342103887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.24807252e-01 9.89340343e-02 -8.08697200e-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 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 0.005848835 0.004709132 -0.017502099 -0.022093499 -0.024827136 0.027058350 0.010379313 0.001413877 0.002455600 0.006055741 -0.000607725 -0.004937809 0.004486833 -0.002546831 -0.001816399 -0.002024238 0.001606858 -0.009751815 0.004149672 0.000230948 0.002568278 0.002071173 -0.002315997 0.002029596 0.005478691 -0.001926974 -0.001998584 -0.008873426 0.006543202 0.002909281 0.022712126 0.038617027 -0.002015587 -0.005654132 0.001459301 -0.001681625 -0.013887977 -0.016993287 -0.008969357 -0.004072305 -0.001174802 -0.005836674 -0.000212593 0.002697080 0.008028564 -0.006079273 0.005654729 -0.001955881 -0.007628855 -0.003974001 0.000684547 -0.000591835 0.002543775 0.007446411 0.000318660 -0.000476642 0.005645464 0.004973008 0.006049079 -0.000871553 -0.000935164 -0.001978236 -0.007738697 -0.000815931 -0.002781630 -0.007589843 0.002377596 -0.006690747 0.003226537 0.007551426 -0.002303452 -0.001765844 0.001556363 0.002190836 0.007727146 0.008689385 0.001532353 0.000460645 0.001933227 -0.003995466 -0.005554349 -0.006463222 -0.004382638 0.000744047 -0.003483680 0.006029574 -0.002441060 -0.000716879 0.000994838 0.007080947 -0.005958510 -0.001767212 0.004893049 -0.001550583 -0.005822137 0.005080547 0.002460051 0.002292305 -0.005611832 0.038617027 0.008127166 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -580.858105392380 -580.858122005638 -0.000016613258 -580.858121547261 0.000000458376 -580.858122084331 -0.000000537069 -580.858122097363 -0.000000013033 -580.858122098620 -0.000000001257 -580.858122098877 -0.000000000257 -580.858122098882 -0.000000000005 -580.858122099 8 5.778305145646e+02 -3.077100178780e+03 1.056380679349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 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 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 -18.801435 -18.753765 -10.018729 -9.947649 -9.911147 -9.900473 -9.895031 -9.887632 -9.887167 -9.885411 -9.885137 -9.884408 -9.880913 -1.000592 -0.922346 -0.758916 -0.722626 -0.669642 -0.662788 -0.656061 -0.610665 -0.552768 -0.533655 -0.529280 -0.497918 -0.488620 -0.436090 -0.429939 -0.415512 -0.400787 -0.391482 -0.389421 -0.381980 -0.380855 -0.368190 -0.351806 -0.341324 -0.335609 -0.326696 -0.318629 -0.309749 -0.299240 -0.296010 -0.292586 -0.291121 -0.280531 -0.267521 -0.257128 -0.251916 -0.249641 -0.216284 -0.040191 0.040153 0.085088 0.088251 0.101470 0.103794 0.107802 0.109467 0.116097 0.129812 0.135197 0.141413 0.149008 0.151741 0.162504 0.164125 0.168186 0.172310 0.176058 0.182470 0.189451 0.193174 0.198984 0.199677 0.201800 0.211233 0.216921 0.219436 0.224390 0.229793 0.238671 0.245495 0.253066 0.261006 0.269755 0.275759 0.287765 0.296241 0.303512 0.312387 0.321539 0.322974 0.344991 0.350267 0.361124 0.371035 0.373484 0.385301 0.391879 0.404866 0.431590 0.440065 0.450516 0.474413 0.484759 0.497511 0.504291 0.508765 0.528349 0.536870 0.542868 0.553526 0.563213 0.622161 0.666775 0.709814 0.725356 0.731808 0.758086 0.788223 0.800161 0.838691 0.852287 0.863134 0.875448 0.910076 0.929132 0.959453 0.970669 0.973705 1.003472 1.044513 1.050983 1.057946 1.075495 1.087076 1.089670 1.096768 1.114070 1.123510 1.130123 1.139128 1.143118 1.164737 1.172165 1.201036 1.222656 1.275221 1.280647 1.334649 1.358822 1.413705 1.485789 1.569303 1.735158 1.764868 22.412665 22.510433 22.525141 22.580320 22.606550 22.616425 22.658399 22.675561 22.685042 22.703768 22.709397 41.526833 41.568239 29.115998 29.116691 15.956031 15.958523 15.956397 15.958730 15.958056 15.957660 15.958155 15.958474 15.958289 15.957285 15.957270 2.485484 2.826592 1.319314 1.374374 1.396853 1.410705 1.600530 1.503953 1.345562 1.419508 1.490565 1.554980 1.201147 1.179332 1.110584 1.241821 1.876856 1.164012 1.130197 1.080788 0.966074 1.366350 1.245757 1.288318 1.222993 1.176562 1.494372 1.431037 1.335349 1.692110 1.140284 1.199594 1.260195 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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 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 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 1.13241 0.85927 0.95060 0.89791 1.16618 1.12196 1.12358 0.38110 0.33257 0.30952 1.13253 0.85914 0.97575 0.85635 1.09704 1.14205 1.13798 0.35751 0.36874 0.30568 1.17435 0.81409 0.72204 0.58320 0.84043 0.86410 0.90068 0.01544 -0.01193 0.11290 1.17429 0.81419 0.72143 0.63902 0.86243 0.88745 0.90701 0.07265 0.16843 0.20615 1.17429 0.81418 0.72069 0.65040 0.88240 0.88109 0.89538 0.10144 0.15313 0.18282 1.17432 0.81394 0.72342 0.63895 0.85844 0.84895 0.92090 0.02494 0.00975 0.15174 1.17430 0.81423 0.72200 0.63340 0.87305 0.88344 0.89564 0.11475 0.11510 0.18379 1.17430 0.81424 0.72206 0.63173 0.85765 0.88819 0.90779 0.07105 0.14650 0.19576 1.17431 0.81428 0.72364 0.62218 0.89014 0.86024 0.90168 0.14473 0.06985 0.18142 1.17429 0.81423 0.72319 0.63485 0.87746 0.87652 0.90148 0.08515 0.15272 0.16916 1.17470 0.81374 0.80492 0.31356 0.80219 0.82704 0.78510 0.13257 0.11047 0.06615 1.17424 0.81434 0.72323 0.70003 0.87521 0.91669 0.91382 0.15492 0.21925 0.21541 1.17437 0.81432 0.75106 0.66986 0.85053 0.80360 0.97471 0.14174 0.11974 0.20307 0.51393 0.26219 0.51275 0.29615 0.51740 0.27657 0.51695 0.26535 0.51253 0.28862 0.51125 0.24854 0.51505 0.28748 0.51338 0.29351 0.51339 0.29470 0.51496 0.28676 0.51535 0.28524 0.51324 0.29779 0.51614 0.27053 0.51209 0.26777 0.51202 0.25987 0.51095 0.27462 0.51033 0.27247 0.51000 0.25000 0.51007 0.25101 0.51336 0.25722 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 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 -0.275101 -0.232764 -0.015304 -0.453069 -0.455816 -0.165338 -0.409716 -0.409271 -0.382465 -0.409042 0.169553 -0.707138 -0.502995 0.223882 0.191100 0.206031 0.217699 0.198848 0.240212 0.197465 0.193111 0.191905 0.198280 0.199417 0.188970 0.213326 0.220138 0.228113 0.214434 0.217198 0.239995 0.238920 0.229420 0.00000 2.55029912e-01 1.07523718e-01 -7.43344533e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6482 0.2733 -1.8894 2.0161 -79.2232 -76.7583 -84.4478 1.5190 6.7156 4.2692 0.9199 3.3848 -4.3047 1.5190 6.7156 4.2692 -22.1165 -18.4748 -2.8200 -14.1152 -12.9641 -17.3530 5.9310 -0.6045 -5.2868 -11.3529 -2622.5541 -1039.7373 -332.8025 60.3594 42.4915 43.2074 -0.6038 15.3104 12.7586 -593.8247 -516.5331 -231.6399 30.5236 20.9358 3.0037 0 -580.8581221 7.488E-9 2.39E-5 0.683929,2.5165085,-3.2004375,1.1293281,4.992879,3.174063 C01 [X(C11H20O2)] 0.2550299 0.1075237 -0.7433445 @ -0.000043996 -0.000054281 0.000003048 -0.000031126 -0.000045689 0.000071292 -0.000017330 -0.000026656 0.000042911 -0.000017913 0.000015112 0.000001525 -0.000004008 -0.000012467 -0.000011170 0.000050805 0.000066025 -0.000058449 0.000019756 -0.000018397 -0.000010637 0.000027548 0.000016405 -0.000030359 -0.000022020 0.000004440 -0.000005628 0.000008050 -0.000019805 0.000007166 0.000023428 0.000003151 -0.000063923 -0.000024799 0.000008570 0.000022506 0.000059708 0.000082183 -0.000009565 -0.000006198 0.000010497 -0.000021877 0.000002764 -0.000007280 0.000009069 -0.000020825 0.000019433 0.000009519 0.000001373 -0.000007071 -0.000012255 0.000003638 -0.000003262 -0.000004215 -0.000007094 -0.000017033 0.000037627 0.000003226 0.000019657 0.000004094 -0.000008193 0.000014126 -0.000002357 -0.000000830 0.000006822 -0.000015920 0.000005257 -0.000009693 -0.000007031 0.000010555 0.000001787 -0.000029704 0.000007318 -0.000002120 -0.000013390 0.000007086 0.000000335 0.000008268 -0.000002057 0.000002604 0.000007871 0.000000074 -0.000010869 0.000020746 -0.000011203 -0.000000633 0.000024571 0.000002584 -0.000009885 0.000030649 -0.000008155 -0.000015335 0.000009790 -0.000002916 -0.000015858 -0.000005486 -0.000004506 0.000005189 -0.000008685 164.11649999999997 AuxInfo=1/0/N:12,13,10,9,7,8,4,5,3,6,11,2,1/E:(5,6)(7,8)/CRV:11.3,12.1/rA:33OO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s1s2s6;s10;s1;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000142101 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:12,13,10,9,7,8,4,5,3,6,11,2,1/E:(5,6)(7,8)/CRV:11.3,12.1/rA:33OO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s1s2s6;s10;s1;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3555.inp" -scrdir="/scratch/" chk=000142101-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 000142101 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 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 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 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 (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| 0.000084 0.000026 0.020231 0.005262 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.584736e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 862.0308150234 170 392 170 51 51 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 33 33 33 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 0 164.11649999999997 AuxInfo=1/0/N:12,13,10,9,7,8,4,5,3,6,11,2,1/E:(5,6)(7,8)/CRV:11.3,12.1/rA:33OO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s1s2s6;s10;s1;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325487 0.000000 2.975763 3.529883 0.000000 4.435350 4.839912 1.552324 0.000000 3.466827 3.523495 1.553827 2.539637 0.000000 2.418406 2.486099 1.565629 2.578898 2.576789 0.000000 5.420680 6.018696 2.570925 1.547733 2.972239 3.961782 0.000000 4.658934 5.020123 2.573016 2.977678 1.546283 3.960639 2.542552 0.000000 5.703748 6.013278 3.017186 2.559360 2.554078 4.462335 1.546157 1.545887 0.000000 2.938941 3.520683 2.606429 3.126061 3.975202 1.557476 4.558514 5.177819 5.457948 0.000000 1.403949 1.252279 2.543458 3.921861 2.942219 1.525917 5.110807 4.402694 5.320120 2.525127 0.000000 3.497184 3.591402 3.992255 4.556042 5.169563 2.595601 6.045212 6.519710 6.876047 1.544032 2.992678 0.000000 1.481949 2.723156 4.340791 5.852494 4.495138 3.788211 6.742572 5.601596 6.839604 4.307974 2.442019 4.540500 0.000000 2.690351 3.963295 1.110798 2.176643 2.172624 2.174170 2.825390 2.821811 3.397413 2.793059 2.818410 4.229979 4.025559 0.000000 4.972511 4.861164 2.180619 1.111198 2.814791 2.788916 2.181979 3.388123 2.836902 3.459096 4.164179 4.672190 6.352518 3.089727 0.000000 4.658741 5.288460 2.200977 1.106126 3.509473 2.828046 2.177086 3.981654 3.508691 2.773959 4.267467 4.193585 6.132739 2.513853 1.781393 0.000000 2.911364 2.991666 2.196987 3.506703 1.107490 2.812623 3.979515 2.182120 3.509350 4.238875 2.563869 5.263905 3.658654 2.504025 3.827370 4.363502 0.000000 4.096185 3.493004 2.183412 2.818324 1.110548 2.787982 3.385125 2.182690 2.834143 4.269923 3.218812 5.294279 5.076094 3.087661 2.637763 3.834413 1.777205 0.000000 3.325685 2.565818 2.187602 2.795462 2.837719 1.108625 4.228279 4.257596 4.602069 2.185348 2.108164 2.842149 4.545640 3.085747 2.545493 3.147774 3.200357 2.595142 0.000000 6.416588 6.921937 3.525619 2.186588 3.977848 4.760363 1.107504 3.507928 2.193237 5.183466 6.036370 6.619539 7.779958 3.830904 2.501740 2.502242 5.027790 4.211813 4.890334 0.000000 5.335820 6.346912 2.847439 2.180207 3.384792 4.290438 1.110004 2.820164 2.177900 4.710666 5.316181 6.250919 6.614330 2.649855 3.094495 2.490219 4.214359 4.067814 4.800011 1.779660 0.000000 4.523965 5.366492 2.847471 3.387311 2.179585 4.287226 2.820109 1.109949 2.178477 5.332657 4.608294 6.726317 5.392679 2.643779 4.068589 4.212646 2.497326 3.095001 4.825005 3.832508 2.643456 0.000000 5.292722 5.387195 3.528145 3.983808 2.186479 4.758681 3.507825 1.107364 2.192841 6.099279 4.989196 7.350865 6.032325 3.826246 4.215735 5.030633 2.509638 2.503159 4.933727 4.357350 3.832085 1.780136 0.000000 6.585481 7.028441 4.021693 3.520312 3.516585 5.518118 2.192818 2.193445 1.107339 6.453623 6.324953 7.909232 7.657166 4.222174 3.847118 4.347615 4.351770 3.845299 5.705002 2.538994 2.500890 2.503138 2.539842 0.000000 6.176361 6.077302 3.426383 2.839084 2.832221 4.648585 2.180342 2.179470 1.110026 5.729264 5.552399 7.033467 7.310273 4.079699 2.665023 3.836422 3.833656 2.660135 4.518910 2.505994 3.091890 3.091850 2.504719 1.781225 0.000000 3.957685 4.421142 2.835968 2.756548 4.292638 2.177192 4.186956 5.326277 5.285622 1.105638 3.471883 2.170149 5.372265 3.133303 3.000110 2.123489 4.799680 4.500266 2.502346 4.601669 4.420954 5.549205 6.304736 6.250607 5.494380 0.000000 2.673725 3.972368 2.803442 3.443414 4.216589 2.179122 4.657815 5.254435 5.622490 1.106699 2.820994 2.183947 4.013517 2.532620 4.063107 3.005836 4.374001 4.760494 3.090138 5.348518 4.544700 5.175021 6.224183 6.521914 6.090350 1.781285 0.000000 3.015795 3.139448 4.338642 5.203149 5.339629 2.899613 6.639936 6.746239 7.328069 2.204707 2.698943 1.105466 3.770152 4.462062 5.387430 4.971672 5.200804 5.524499 3.266522 7.335552 6.776050 6.882037 7.499880 8.355092 7.535338 3.101874 2.535999 0.000000 4.320048 4.666538 4.795948 5.169000 6.100784 3.549529 6.613549 7.364410 7.608515 2.193751 4.024316 1.105204 5.317480 4.909799 5.338497 4.593917 6.245401 6.277540 3.831907 7.086887 6.736630 7.500823 8.258939 8.601962 7.808664 2.490020 2.541969 1.784139 0.000000 4.154636 3.607143 4.314835 4.746265 5.335524 2.843147 6.289648 6.745648 7.025762 2.201004 3.307054 1.105905 5.148437 4.797817 4.598426 4.485600 5.494487 5.226877 2.642185 6.788706 6.673845 7.119732 7.501543 8.101094 7.008130 2.553432 3.110695 1.784211 1.788358 0.000000 2.133460 2.702480 5.009269 6.469334 5.248307 4.141344 7.514676 6.490050 7.670755 4.490863 2.733350 4.338766 1.103228 4.820950 6.859319 6.675494 4.456126 5.673570 4.757857 8.509109 7.461173 6.381223 6.914602 8.551792 8.048917 5.593755 4.318785 3.392063 5.074834 4.870831 0.000000 2.133141 2.713007 4.513601 6.065214 4.279270 4.142692 6.832580 5.307679 6.678028 4.980324 2.737153 5.305516 1.103309 4.311816 6.494241 6.525366 3.279966 4.794629 4.766869 7.903837 6.771910 5.156460 5.544631 7.454102 7.095871 5.998113 4.805545 4.590770 6.184295 5.769244 1.795198 0.000000 2.058994 3.789792 4.833468 6.298308 5.082618 4.476189 7.056954 5.993142 7.226411 4.791462 3.322533 5.107590 1.099179 4.276370 6.943077 6.491983 4.276555 5.816748 5.364422 8.099366 6.756314 5.584712 6.465750 7.949882 7.830282 5.821549 4.252008 4.353921 5.733577 5.865544 1.817075 1.816834 0.000000 C11H20O2 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 0 164.11649999999997 AuxInfo=1/0/N:12,13,10,9,7,8,4,5,3,6,11,2,1/E:(5,6)(7,8)/CRV:11.3,12.1/rA:33OO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s1s2s6;s10;s1;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1542992 0.4857301 0.3913036 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= 7021 NPrTT= 34786 LenC2= 6632 LenP2D= 22297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.49D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.513530884784 -580.630364583272 -0.116833698488 -580.718229768575 -0.087865185303 -579.951939005373 0.766290763202 -580.780474077630 -0.828535072256 -580.851123994944 -0.070649917315 -580.857662837708 -0.006538842763 -580.857967645695 -0.000304807988 -580.858003202012 -0.000035556317 -580.858110144872 -0.000106942860 -580.858109702350 0.000000442522 -580.858110435289 -0.000000732939 -580.858110543369 -0.000000108080 -580.858110574718 -0.000000031348 -580.858110575947 -0.000000001229 -580.858110576007 -0.000000000060 -580.858110576032 -0.000000000025 -580.858110576 17 5.778305715443e+02 -3.077100169962e+03 1.056380672819e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 402653184 MDV= 296905161 LenX= 296905161 LenY= 296875820 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108149967. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.07D-15 1.00D-09 XBig12= 1.26D+02 5.22D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.07D-15 1.00D-09 XBig12= 2.86D+01 1.14D+00. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 5.51D-02 3.25D-02. 99 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 1.06D-05 4.00D-04. 44 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 3.82D-10 3.21D-06. 3 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 3.04D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 443 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.249 2.126 121.012 -0.353 0.158 105.873 185.492 10.327 183.309 -5.512 -2.001 208.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1614S 2017-07-18T00:24:28.000+02:00 -18.80144 -18.75376 -10.01873 -9.94765 -9.91115 -9.90047 -9.89503 -9.88763 -9.88717 -9.88541 -9.88514 -9.88441 -9.88091 -1.00059 -0.92235 -0.75891 -0.72263 -0.66964 -0.66279 -0.65606 -0.61067 -0.55277 -0.53365 -0.52928 -0.49792 -0.48862 -0.43609 -0.42994 -0.41551 -0.40079 -0.39148 -0.38942 -0.38198 -0.38085 -0.36819 -0.35181 -0.34132 -0.33561 -0.32670 -0.31863 -0.30975 -0.29924 -0.29601 -0.29259 -0.29112 -0.28053 -0.26752 -0.25713 -0.25192 -0.24964 -0.21628 -0.04019 0.04015 0.08509 0.08825 0.10147 0.10379 0.10780 0.10947 0.11610 0.12982 0.13520 0.14141 0.14901 0.15174 0.16250 0.16413 0.16819 0.17231 0.17606 0.18247 0.18945 0.19317 0.19898 0.19968 0.20180 0.21123 0.21692 0.21944 0.22439 0.22979 0.23867 0.24549 0.25307 0.26101 0.26976 0.27576 0.28777 0.29624 0.30351 0.31239 0.32154 0.32298 0.34499 0.35027 0.36113 0.37104 0.37349 0.38530 0.39188 0.40487 0.43160 0.44007 0.45052 0.47441 0.48476 0.49751 0.50429 0.50877 0.52835 0.53687 0.54287 0.55353 0.56322 0.62216 0.66678 0.70982 0.72536 0.73181 0.75809 0.78822 0.80016 0.83869 0.85229 0.86314 0.87545 0.91008 0.92913 0.95945 0.97067 0.97370 1.00347 1.04451 1.05098 1.05795 1.07549 1.08708 1.08967 1.09677 1.11407 1.12351 1.13013 1.13913 1.14312 1.16474 1.17217 1.20103 1.22266 1.27522 1.28065 1.33465 1.35882 1.41370 1.48579 1.56930 1.73516 1.76487 22.41267 22.51043 22.52514 22.58032 22.60655 22.61643 22.65840 22.67556 22.68504 22.70377 22.70940 41.52683 41.56824 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 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 -0.275103 -0.232768 -0.015203 -0.453041 -0.455883 -0.165321 -0.409777 -0.409244 -0.382421 -0.409062 0.169547 -0.707130 -0.502997 0.223855 0.191091 0.206024 0.217699 0.198855 0.240204 0.197468 0.193117 0.191898 0.198275 0.199411 0.188962 0.213330 0.220143 0.228113 0.214433 0.217193 0.239996 0.238918 0.229420 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 -0.275103 -0.232768 0.208651 -0.055927 -0.039329 0.074883 -0.019192 -0.019071 0.005952 0.024410 0.169547 -0.047390 0.205336 0.00000 2.49083647e-01 9.48105434e-02 -7.47079671e-01 1.37249172e+02 2.12559412e+00 1.21012122e+02 -3.52573530e-01 1.57800629e-01 1.05873016e+02 -5.6867 -0.0006 -0.0005 -0.0004 6.5301 28.6892 40.8418 45.7939 73.2396 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.7635 45.7278 73.2171 80.0802 97.4365 111.2563 151.0693 178.6124 203.1730 216.1893 235.5459 276.9626 298.0977 316.2281 336.3602 418.0934 424.6115 438.1709 481.2160 555.0820 642.0599 704.9335 756.5469 780.7745 795.8055 807.2950 844.8160 884.7049 890.2685 895.8796 922.8599 962.9955 967.2994 1029.4398 1049.8978 1057.4062 1060.9419 1073.5470 1085.9223 1097.8638 1110.5786 1117.1050 1140.4964 1150.7585 1175.7220 1205.4194 1217.4616 1256.5614 1257.9028 1263.2733 1272.1068 1305.1202 1311.7489 1316.5734 1328.9167 1334.0709 1337.8937 1341.4580 1346.1281 1363.9967 1393.3950 1421.4054 1450.6316 1455.7716 1460.8618 1462.4797 1464.7059 1465.2031 1468.5079 1475.3712 1477.2343 1482.8196 1635.4157 2954.1265 2958.3155 2964.6476 2965.0413 2965.6460 2969.9856 2978.0290 2993.1737 3000.5970 3001.4573 3021.6657 3026.5870 3028.1485 3031.7849 3041.7699 3048.9290 3075.9101 3079.2605 3100.7593 3144.7867 2.8474 5.1840 2.4345 2.7012 1.2097 2.3507 2.5602 2.5653 3.5660 1.7863 1.4153 3.7217 2.3913 2.9177 2.7209 2.5451 2.6100 2.7951 2.3970 2.2234 2.9878 4.6516 3.6828 1.4917 2.2426 1.5598 1.9686 2.3146 1.6428 1.4672 2.1513 2.3692 3.5504 2.1662 2.1078 1.4046 1.5767 1.4851 1.9355 2.4856 1.2684 2.4528 1.7947 1.7581 2.0639 1.9365 1.6093 1.2416 1.2782 1.2700 1.2821 1.2142 1.2393 1.3144 1.4097 1.4546 1.4131 1.5074 1.5188 1.4632 1.2100 1.1783 1.0508 1.0878 1.0909 1.0895 1.0560 1.0752 1.0790 1.0951 1.0484 1.0532 9.3928 1.0663 1.0658 1.0622 1.0588 1.0677 1.0748 1.0356 1.0640 1.0367 1.0731 1.0961 1.0956 1.1010 1.0988 1.1029 1.1003 1.0993 1.1014 1.1043 1.1046 0.0028 0.0064 0.0077 0.0102 0.0068 0.0171 0.0344 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