Gaussian 09 GINC-KIMIK2021 CBGUSER 000229659 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:13,8,9,12,11,10,7,4,5,6,3,1,2/E:(2,3)(8,9)(12,13)/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s3;s3;s7;s10;s11;s12;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3660.inp" -scrdir="/scratch/" chk=000229659.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229659 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 R35 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 6 5 6 4 5 8 9 14 15 16 17 7 18 10 19 20 21 22 23 24 25 26 11 27 28 12 29 30 13 31 32 33 34 35 1.4417 1.4379 1.4416 1.4379 1.5499 1.5499 1.5318 1.5335 1.1023 1.104 1.104 1.1023 1.5253 1.1053 1.5304 1.1123 1.1123 1.1022 1.0937 1.0937 1.0963 1.0947 1.0963 1.5346 1.1079 1.1079 1.5351 1.1072 1.1072 1.527 1.1077 1.1077 1.096 1.0957 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 4 5 4 4 4 5 5 8 1 1 1 3 3 14 2 2 2 3 3 16 1 1 1 2 2 7 6 6 6 10 10 19 3 3 3 21 21 22 3 3 3 24 24 25 7 7 7 11 11 27 10 10 10 12 12 29 11 11 11 13 13 31 12 12 12 33 33 34 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 6 5 8 9 8 9 9 3 14 15 14 15 15 3 16 17 16 17 17 2 7 18 7 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 114.1936 114.1943 107.5233 109.7302 109.4915 109.7302 109.4913 110.8111 110.655 108.9212 102.2147 112.3296 112.5037 109.7139 110.6566 102.2147 108.9211 112.503 112.3293 109.7135 108.9447 105.4977 109.7131 105.4979 109.7121 117.1415 112.1445 108.7522 108.7527 110.8346 110.8343 105.2607 109.6073 112.0716 112.0716 107.531 107.531 107.8218 111.2604 112.3985 111.2604 107.4379 106.7678 107.4379 111.128 109.9252 109.9248 109.7694 109.7695 106.2037 111.4327 109.9602 109.9598 109.8129 109.8141 105.7025 111.6566 109.8805 109.8793 109.6949 109.6944 105.8708 111.614 111.1927 111.6148 107.4198 107.3506 107.4188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 6 6 6 4 4 4 6 6 6 5 5 5 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 1 1 1 2 2 2 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 14 15 2 7 18 3 16 17 1 7 18 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 10 19 20 10 19 20 10 19 20 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 33 34 35 33 34 35 33 34 35 57.5449 -66.4037 177.5525 -58.3513 -171.2026 61.7679 -57.5407 -177.5483 66.4084 58.349 171.2002 -61.7708 -52.0842 69.8855 -165.7199 67.2132 -170.8171 -46.4226 -170.9611 -48.9914 75.4031 52.0826 165.7189 -69.8878 -67.2148 46.4216 170.8148 170.9596 -75.404 48.9893 -58.9661 60.3412 -178.2734 58.9677 178.2749 -60.3396 -179.9993 -60.6921 60.6933 -61.7162 58.8247 179.3657 -179.3678 -58.8269 61.7141 59.458 179.999 -59.46 -122.3783 114.6868 0.5566 122.3759 -0.559 -114.6892 -0.0006 -122.9355 122.9343 179.9981 -58.2813 58.2777 -58.2505 63.4701 -179.971 58.2465 179.9671 -63.474 -179.9948 -57.9912 58.0005 58.1938 -179.8026 -63.811 -58.1838 63.8198 179.8114 -179.9854 -58.036 58.0666 57.9259 179.8753 -64.0221 -57.8965 64.053 -179.8444 -60.0926 179.9741 60.0414 177.8511 57.9178 -62.0149 61.9618 -57.9715 -177.9042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 210 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= 6718 LenP2D= 22031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.33D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00301 0.00308 0.00323 0.00345 0.00364 0.00408 0.00431 0.00588 0.01130 0.01769 0.03413 0.03491 0.03512 0.03521 0.03735 0.04272 0.04426 0.04772 0.04814 0.04824 0.04855 0.04919 0.05407 0.05437 0.05443 0.05485 0.05539 0.05554 0.05566 0.05567 0.05859 0.06585 0.07544 0.08304 0.08384 0.08424 0.08498 0.09168 0.10342 0.11541 0.11610 0.12122 0.12182 0.12239 0.12276 0.12293 0.12896 0.15052 0.15719 0.15774 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16059 0.19966 0.20865 0.21849 0.21904 0.21910 0.23022 0.26399 0.27127 0.28967 0.29030 0.29105 0.29225 0.29615 0.30012 0.31191 0.32358 0.32444 0.32821 0.32824 0.32848 0.32849 0.32868 0.32894 0.32964 0.33228 0.33249 0.33372 0.33431 0.33458 0.34010 0.34092 0.34105 0.34127 0.34158 0.34249 0.34348 0.34391 0.36979 0.37139 0.38838 0.39753 RFO step: Lambda=-2.78783601D-06. 1 2 0.00113649 0.00000072 0.00000048 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D93 2.78813 2.77205 2.78879 2.77202 2.93658 2.93611 2.92308 2.92091 2.10714 2.08441 2.08441 2.10705 2.89231 2.11712 2.91867 2.08935 2.08929 2.08412 2.09116 2.09106 2.09076 2.09275 2.09066 2.91889 2.09712 2.09703 2.92065 2.09821 2.09820 2.91787 2.09645 2.09638 2.09129 2.08955 2.09125 1.92704 1.92707 1.85892 1.92546 1.90796 1.92604 1.90800 1.93580 1.94945 1.90786 1.84152 1.91421 1.94453 1.90456 1.94998 1.84101 1.90763 1.94523 1.91389 1.90437 1.93834 1.89680 1.87800 1.89696 1.87840 1.97591 1.98219 1.88141 1.88123 1.91956 1.92082 1.87504 1.92972 1.93333 1.93317 1.89051 1.89151 1.88414 1.93411 1.95080 1.93312 1.88318 1.87674 1.88319 1.96411 1.91160 1.91282 1.90521 1.90593 1.86132 1.97738 1.90772 1.90685 1.90685 1.90683 1.85417 1.97022 1.90522 1.90571 1.91188 1.91232 1.85489 1.93666 1.94686 1.93594 1.88176 1.87789 1.88201 1.02521 -1.09643 3.14075 -1.05184 -3.13772 0.99980 -1.02385 -3.14022 1.09757 1.05092 3.13670 -1.00048 -0.95618 1.16178 -3.01082 1.13429 -3.03093 -0.92035 -3.01576 -0.89780 1.21278 0.95558 3.01038 -1.16222 -1.13452 0.92029 3.03086 3.01513 -1.21325 0.89733 -1.02856 1.06736 -3.12563 1.02088 3.11680 -1.07619 3.13798 -1.04929 1.04091 -1.08675 1.01447 3.11502 -3.11535 -1.01413 1.08643 1.04016 3.14138 -1.04125 -2.09236 2.05950 0.04044 2.07930 -0.05203 -2.07109 -0.00684 -2.13816 2.12596 -3.13689 -1.01433 1.02197 -1.02686 1.09570 3.13200 1.03559 -3.12504 -1.08874 3.13792 -1.01439 1.00773 1.01174 -3.14058 -1.11846 -1.01702 1.11384 3.13596 -3.13806 -1.00740 1.01357 1.01378 -3.13875 -1.11778 -1.00785 1.12280 -3.13941 -1.04458 3.14010 1.04178 3.11170 1.01320 -1.08513 1.08326 -1.01523 -3.11356 0.00051 0.00020 0.00053 0.00022 0.00002 0.00000 -0.00006 0.00013 -0.00011 -0.00007 -0.00006 -0.00013 -0.00040 -0.00020 0.00044 -0.00004 -0.00003 -0.00009 -0.00014 -0.00013 -0.00011 -0.00010 -0.00010 0.00008 -0.00005 -0.00005 0.00004 -0.00005 -0.00006 0.00010 -0.00005 -0.00005 -0.00012 -0.00008 -0.00012 0.00003 0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00011 0.00008 0.00008 -0.00003 -0.00001 -0.00012 0.00000 0.00009 0.00007 -0.00004 -0.00011 0.00002 0.00003 0.00005 0.00003 -0.00002 -0.00004 0.00001 0.00000 0.00004 0.00003 -0.00003 -0.00007 0.00002 0.00002 0.00002 0.00003 -0.00002 0.00000 0.00007 0.00000 -0.00003 0.00000 -0.00004 0.00010 -0.00001 -0.00003 -0.00004 -0.00004 0.00001 0.00007 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00007 0.00000 -0.00003 -0.00001 -0.00003 0.00004 -0.00004 0.00006 0.00003 0.00003 0.00002 -0.00002 -0.00005 0.00006 -0.00004 -0.00005 -0.00003 -0.00004 0.00000 0.00006 -0.00002 0.00002 0.00008 -0.00005 -0.00002 0.00004 0.00003 -0.00007 -0.00002 0.00002 -0.00008 -0.00003 0.00006 -0.00004 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00007 -0.00004 0.00005 0.00003 0.00006 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00005 0.00002 -0.00002 0.00002 -0.00002 0.00006 -0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00111 0.00108 0.00090 0.00149 0.00146 0.00128 -0.00016 -0.00002 -0.00015 -0.00019 -0.00005 -0.00018 0.00009 0.00023 0.00010 -0.00004 -0.00012 -0.00021 -0.00020 -0.00028 -0.00037 -0.00007 -0.00015 -0.00024 2.78957 2.77271 2.79037 2.77275 2.93651 2.93601 2.92292 2.92138 2.10685 2.08418 2.08422 2.10669 2.89091 2.11659 2.92017 2.08922 2.08917 2.08381 2.09078 2.09072 2.09044 2.09248 2.09035 2.91914 2.09696 2.09689 2.92079 2.09807 2.09803 2.91824 2.09629 2.09623 2.09096 2.08930 2.09092 1.92702 1.92727 1.85932 1.92557 1.90805 1.92621 1.90790 1.93516 1.94919 1.90778 1.84021 1.91503 1.94525 1.90460 1.95001 1.83944 1.90778 1.94585 1.91466 1.90430 1.93749 1.89655 1.87842 1.89692 1.87886 1.97616 1.98191 1.88164 1.88120 1.91989 1.92087 1.87474 1.92928 1.93338 1.93318 1.89069 1.89178 1.88406 1.93405 1.95118 1.93305 1.88304 1.87679 1.88301 1.96458 1.91175 1.91267 1.90512 1.90567 1.86116 1.97774 1.90765 1.90687 1.90668 1.90678 1.85404 1.97036 1.90527 1.90563 1.91190 1.91229 1.85480 1.93662 1.94725 1.93589 1.88163 1.87781 1.88190 1.02603 -1.09642 3.14147 -1.05276 -3.13791 0.99921 -1.02358 -3.13972 1.09893 1.05126 3.13619 -1.00045 -0.95612 1.16213 -3.00941 1.13485 -3.03008 -0.91844 -3.01586 -0.89761 1.21404 0.95499 3.00823 -1.16354 -1.13557 0.91768 3.02908 3.01483 -1.21511 0.89630 -1.02947 1.06643 -3.12661 1.02063 3.11653 -1.07651 3.13729 -1.04999 1.04015 -1.08717 1.01409 3.11463 -3.11624 -1.01499 1.08555 1.03954 3.14079 -1.04185 -2.09372 2.05774 0.03893 2.07915 -0.05258 -2.07138 -0.00769 -2.13941 2.12497 -3.13708 -1.01421 1.02189 -1.02671 1.09615 3.13226 1.03560 -3.12472 -1.08862 3.13947 -1.01287 1.00906 1.01285 -3.13950 -1.11756 -1.01553 1.11531 3.13724 -3.13821 -1.00742 1.01341 1.01359 -3.13880 -1.11797 -1.00775 1.12304 -3.13931 -1.04462 3.13998 1.04156 3.11150 1.01292 -1.08550 1.08319 -1.01539 -3.11381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000527 0.000086 0.004811 0.001136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.013825e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 6 5 6 4 5 8 9 14 15 16 17 7 18 10 19 20 21 22 23 24 25 26 11 27 28 12 29 30 13 31 32 33 34 35 1.4754 1.4669 1.4758 1.4669 1.554 1.5537 1.5468 1.5457 1.1151 1.103 1.103 1.115 1.5305 1.1203 1.5445 1.1056 1.1056 1.1029 1.1066 1.1065 1.1064 1.1074 1.1063 1.5446 1.1097 1.1097 1.5455 1.1103 1.1103 1.5441 1.1094 1.1094 1.1067 1.1057 1.1066 -DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 A65 A66 A67 A68 4 5 4 4 4 5 5 8 1 1 1 3 3 14 2 2 2 3 3 16 1 1 1 2 2 7 6 6 6 10 10 19 3 3 3 21 21 22 3 3 3 24 24 25 7 7 7 11 11 27 10 10 10 12 12 29 11 11 11 13 13 31 12 12 12 33 33 34 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 6 5 8 9 8 9 9 3 14 15 14 15 15 3 16 17 16 17 17 2 7 18 7 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 110.4115 110.413 106.5083 110.3205 109.3178 110.3541 109.3202 110.9131 111.6955 109.3121 105.5114 109.6764 111.4135 109.1235 111.7257 105.4823 109.2993 111.4533 109.6577 109.1126 111.0586 108.6787 107.6014 108.6879 107.6245 113.2115 113.5709 107.7971 107.7865 109.9827 110.0551 107.4317 110.5646 110.7717 110.7622 108.318 108.3756 107.9531 110.8163 111.7726 110.7595 107.8981 107.5293 107.8989 112.5352 109.5268 109.5962 109.1603 109.2017 106.6456 113.2954 109.3042 109.2542 109.2547 109.2532 106.2361 112.8853 109.1613 109.1894 109.5429 109.5679 106.2776 110.9623 111.5468 110.9211 107.8168 107.5955 107.8311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 D92 6 6 6 4 4 4 6 6 6 5 5 5 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 1 1 1 2 2 2 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 1 1 1 1 1 1 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 4 4 4 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 14 15 2 7 18 3 16 17 1 7 18 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 10 19 20 10 19 20 10 19 20 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 33 34 35 33 34 35 33 34 58.74 -62.8211 179.9518 -60.2661 -179.7779 57.2846 -58.6623 -179.9212 62.8862 60.2133 179.7196 -57.3233 -54.7853 66.565 -172.5075 64.9902 -173.6595 -52.732 -172.7903 -51.4401 69.4874 54.7508 172.4823 -66.5905 -65.003 52.7286 173.6558 172.7543 -69.5142 51.413 -58.9319 61.1554 -179.0853 58.4924 178.5797 -61.661 179.793 -60.1197 59.6397 -62.2664 58.1246 178.4776 -178.4963 -58.1053 62.2477 59.5968 179.9878 -59.6592 -119.8834 118.0006 2.3171 119.1351 -2.9809 -118.6644 -0.3918 -122.5078 121.8087 -179.7303 -58.117 58.5545 -58.8346 62.7787 179.4503 59.335 -179.0517 -62.3802 179.7899 -58.1204 57.7385 57.9684 -179.9419 -64.083 -58.2711 63.8186 179.6775 -179.7974 -57.7199 58.0731 58.0853 -179.8373 -64.0442 -57.7455 64.332 -179.875 -59.8501 179.9147 59.6894 178.2872 58.052 -62.1733 62.0665 -58.1687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 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0.000000 4.035589 3.460854 2.197870 3.514760 2.812400 4.367532 5.403887 1.106543 2.801660 6.806962 7.932653 9.317753 10.483952 4.364285 3.789181 2.567416 3.797191 5.016383 5.263890 5.563466 1.791699 1.789932 0.000000 4.198407 4.684735 2.197425 2.797389 3.502521 4.926720 6.360006 2.801774 1.106385 7.434256 8.836476 9.989095 11.364397 3.045635 2.693019 3.876320 3.727796 5.013136 6.735962 6.497811 3.815089 2.605369 3.154397 0.000000 4.116808 4.116875 2.210294 2.778282 2.778025 4.380005 5.909349 3.522867 1.107437 6.720981 8.222912 9.206283 10.666693 2.478773 3.243069 3.243418 2.477918 4.121973 6.317235 6.317222 4.373432 3.826930 3.823995 1.789863 0.000000 4.683556 4.197893 2.196662 3.502223 2.796251 4.925957 6.359254 2.801382 1.106332 7.431467 8.832691 9.983209 11.357328 3.728128 3.875455 2.692655 3.044111 5.012698 6.495600 6.738223 3.812752 3.160643 2.600537 1.784768 1.789828 0.000000 4.075652 3.500432 5.575809 5.074207 4.611726 2.810697 2.182385 6.340101 6.759192 1.109749 2.177743 2.808237 4.245517 4.949007 5.980017 5.284028 4.453596 2.584259 2.537403 3.099968 5.817496 7.152882 6.929878 7.539584 6.598839 7.322698 0.000000 3.514380 4.074721 5.583530 4.623825 5.075946 2.815157 2.183246 6.348506 6.766837 1.109701 2.178245 2.811245 4.249871 4.464190 5.299894 5.979122 4.949647 2.586120 3.099971 2.536846 5.826727 6.934736 7.163956 7.333992 6.605522 7.544385 1.780029 0.000000 4.782210 5.206185 7.021631 6.204202 6.546631 4.229327 2.796812 7.293762 8.439476 2.180039 1.110327 2.180211 2.802984 6.417663 6.721639 7.266700 6.763007 4.583491 3.135977 2.588154 6.453268 7.849108 8.053209 8.952018 8.536722 9.124174 3.094135 2.531872 0.000000 5.204796 4.767900 7.012352 6.543291 6.191522 4.223659 2.793000 7.282619 8.430503 2.179383 1.110317 2.180184 2.800282 6.761080 7.265962 6.704579 6.407476 4.580767 2.578452 3.137619 6.440828 8.038230 7.842211 9.117895 8.529227 8.939120 2.532322 3.094001 1.776236 0.000000 6.362907 6.003416 8.122033 7.490933 7.179756 5.272392 4.242885 8.801530 9.317054 2.806410 2.178307 1.109394 2.181959 7.325242 8.292284 7.795382 6.993918 5.065112 4.442506 4.790084 8.163169 9.571000 9.404276 10.062716 9.112334 9.897904 2.576270 3.132576 3.094061 2.534670 0.000000 6.025019 6.359407 8.133005 7.199938 7.490973 5.279767 4.247339 8.813046 9.328499 2.809602 2.178644 1.109358 2.182255 7.013370 7.822949 8.286299 7.324341 5.071194 4.788725 4.451141 8.174854 9.415080 9.583056 9.916015 9.123060 10.068461 3.133062 2.583052 2.533139 3.094264 1.775204 0.000000 7.346150 7.621840 9.568877 8.728117 8.968807 6.703274 5.301611 9.893968 10.946421 4.282340 2.841493 2.198066 1.106662 8.812183 9.249442 9.642887 9.060812 6.864264 5.492917 5.204686 9.043854 10.465532 10.617688 11.492992 10.946109 11.624079 4.810847 4.472425 2.616533 3.162226 3.108378 2.547886 0.000000 8.208069 8.192424 10.259003 9.479413 9.466232 7.348463 6.086319 10.777182 11.538720 4.779516 3.538743 2.204746 1.105742 9.393595 10.127685 10.105320 9.380313 7.283519 6.262019 6.271189 10.014089 11.446399 11.445291 12.187582 11.396329 12.179296 4.934938 4.940276 3.819860 3.817192 2.530053 2.531156 1.787790 0.000000 7.625589 7.323746 9.557647 8.969377 8.707170 6.695661 5.296144 9.881627 10.934846 4.278709 2.839594 2.197527 1.106640 9.062298 9.650266 9.220021 8.792626 6.858218 5.189948 5.497170 9.031145 10.604845 10.453576 11.618780 10.935500 11.473955 4.464772 4.811517 3.164068 2.611530 2.547601 3.108213 1.785995 1.787936 0.000000 2.5875174 0.2410826 0.2386952 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= 170 170 170 170 170 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 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= 6688 LenP2D= 21863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.43D-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= 169 169 169 169 169 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.676833414292 -581.782439353257 -0.105605938965 -582.012191248321 -0.229751895064 -582.014106567526 -0.001915319205 -582.018071095084 -0.003964527558 -582.018143739195 -0.000072644111 -582.018148094966 -0.000004355771 -582.018179863164 -0.000031768197 -582.018180106052 -0.000000242888 -582.018180115757 -0.000000009705 -582.018180150401 -0.000000034644 -582.018180150748 -0.000000000348 -582.018180150803 -0.000000000055 -582.018180150827 -0.000000000024 -582.018180151 14 5.795584841003e+02 -3.064195313262e+03 1.048553463166e+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. 5.53567406e-01 -1.73801458e-01 5.28983871e-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 -0.011937777 0.020586476 -0.001419176 -0.012986611 -0.015666796 -0.012289838 0.007315822 -0.001988025 0.005967588 0.004673502 0.003532868 -0.002589554 0.004761569 -0.001852807 -0.004176631 -0.000537558 0.006131557 -0.020675343 -0.005180650 0.000007737 0.000740970 -0.009477529 0.001734473 -0.005186162 0.002125423 0.000207651 -0.000809920 -0.001393137 0.001165589 -0.003953682 -0.000519734 -0.001704348 0.005878314 -0.001016257 0.000144979 -0.000494681 -0.005857489 -0.000469031 0.002066725 0.004482392 -0.003467136 0.007273277 0.007195992 -0.002428120 0.002797480 0.007235312 0.000113241 0.003581710 0.004528302 -0.001350744 0.007904121 -0.003117340 -0.002013521 0.007194438 0.000910613 -0.000434673 0.005835800 0.000858374 -0.002926174 0.005134223 -0.000882407 0.000342806 -0.001080648 0.004828870 0.006630711 0.001239207 0.004435597 -0.006379711 -0.002709792 0.003021458 0.006078348 -0.000204519 -0.001897339 -0.002248136 0.007614190 0.002678173 -0.005077381 -0.003627657 -0.000580022 -0.001280398 -0.000499493 -0.000507809 0.001364491 0.000312031 0.000229705 0.002022796 0.000634803 0.000126424 -0.002029248 -0.000591252 0.000873389 -0.001155645 -0.000383594 0.000897273 0.001116701 0.000333207 0.000623830 0.006492388 -0.001948189 -0.006261101 -0.000819963 0.003324367 0.000350741 -0.004380955 -0.005192320 0.020675343 0.005274594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -582.027482201045 -582.027800823982 -0.000318622938 -582.027777717156 0.000023106826 -582.027816014011 -0.000038296855 -582.027816511198 -0.000000497187 -582.027911292157 -0.000094780959 -582.027911520212 -0.000000228055 -582.027911508042 0.000000012170 -582.027911530706 -0.000000022663 -582.027911531589 -0.000000000884 -582.027911531674 -0.000000000085 -582.027911531662 0.000000000012 -582.027911532 12 5.789925153053e+02 -3.043106687101e+03 1.038323095295e+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 -18.761349 -18.761317 -9.985517 -9.940516 -9.940502 -9.917377 -9.892720 -9.886651 -9.885234 -9.883945 -9.883235 -9.876872 -9.876485 -0.964096 -0.901050 -0.750465 -0.720521 -0.685384 -0.639939 -0.618012 -0.609771 -0.599054 -0.555332 -0.523598 -0.510424 -0.487812 -0.447219 -0.428265 -0.418480 -0.413801 -0.407455 -0.391600 -0.375137 -0.374238 -0.361610 -0.352419 -0.344164 -0.337793 -0.334320 -0.319092 -0.318444 -0.311668 -0.303686 -0.292402 -0.283328 -0.280918 -0.275173 -0.270786 -0.263435 -0.262363 -0.214792 -0.204690 0.057639 0.065946 0.073867 0.090732 0.093497 0.111630 0.114137 0.115761 0.117137 0.123611 0.133651 0.144655 0.145591 0.151966 0.152947 0.156378 0.158865 0.161676 0.163687 0.174079 0.182602 0.185196 0.189843 0.191397 0.191603 0.200919 0.207743 0.211489 0.224413 0.231550 0.235302 0.239521 0.241264 0.259932 0.267586 0.268878 0.277442 0.281887 0.292229 0.307303 0.310656 0.314636 0.319040 0.322403 0.332854 0.345800 0.347598 0.352445 0.369748 0.371080 0.385200 0.401090 0.408796 0.415710 0.423258 0.425528 0.465901 0.480522 0.482752 0.489928 0.492355 0.505498 0.514807 0.538493 0.568024 0.591016 0.598372 0.675436 0.735056 0.816578 0.821894 0.831013 0.861665 0.911650 0.912465 0.926061 0.948193 0.951643 0.972435 0.975897 0.988541 1.003481 1.012788 1.021719 1.023756 1.040704 1.070771 1.086560 1.087081 1.101845 1.108456 1.133021 1.136118 1.141305 1.162268 1.162377 1.174381 1.178410 1.198474 1.217390 1.250599 1.269085 1.292046 1.301709 1.345512 1.450043 1.535899 1.739410 1.822634 22.439770 22.496304 22.543413 22.586522 22.600329 22.633142 22.643533 22.655751 22.674884 22.679862 22.691288 41.540349 41.567983 29.116992 29.116983 15.960973 15.957898 15.957897 15.959617 15.956598 15.958173 15.958944 15.955803 15.958243 15.956530 15.957749 2.314408 2.688860 1.417204 1.359482 1.438114 1.496752 1.333539 1.624158 1.507379 1.630129 1.392197 1.197667 1.317888 1.547778 1.117760 1.331983 0.907399 1.082118 1.144982 0.981207 1.259176 1.167366 1.223398 1.296095 1.152947 1.226233 1.136745 1.304049 1.357881 1.204557 1.301654 1.118828 1.331629 1.430337 1.063356 1.794476 2.046381 2.134279 2.343464 1.777379 2.002661 1.109125 1.119348 1.064991 1.334958 1.144392 1.543295 1.115783 1.051481 1.299959 1.158368 1.410918 1.220114 1.473597 1.331119 1.449417 1.155426 1.076046 1.037462 0.808926 1.043861 0.955462 1.440528 1.336652 1.847069 1.195024 1.600347 1.429117 1.517724 1.611642 1.546810 1.469906 1.455143 1.143520 1.203304 1.386624 1.800805 1.470067 1.190204 1.450440 1.354061 1.566695 1.670826 1.589156 1.967190 1.816476 1.875927 1.673945 1.333902 1.525382 1.872763 1.355844 2.904675 2.364076 1.413254 2.420847 1.779617 2.323779 2.282827 2.646288 1.412914 2.318273 2.196650 2.101989 2.029651 1.638361 1.938031 2.280915 2.669701 2.603786 2.914432 3.023151 2.887053 2.861986 3.069169 3.098324 3.011512 3.011224 2.882019 3.083921 3.073612 2.496184 2.899787 2.800774 2.824457 2.726054 2.582537 2.752746 2.601775 2.763883 2.863027 2.603030 2.594212 2.651880 2.641985 2.677956 2.532300 2.882586 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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 0.85928 0.94947 0.91198 1.01560 1.10033 1.28639 0.24450 0.31307 0.43554 1.13243 0.85928 0.94951 0.91195 1.02896 1.17024 1.20296 0.25981 0.34593 0.38740 1.17437 0.81409 0.72981 0.44427 0.85258 0.85552 0.86513 -0.00951 0.00901 -0.01249 1.17444 0.81403 0.74284 0.62930 0.74826 0.93961 0.88891 0.07435 0.21195 0.14433 1.17444 0.81403 0.74287 0.62935 0.74702 0.91311 0.91663 0.06985 0.15572 0.20498 1.17462 0.81397 0.76544 0.51753 0.84926 0.70611 0.90914 0.01548 0.03506 0.15851 1.17424 0.81416 0.72514 0.64778 0.84861 0.94362 0.89045 0.04853 0.20873 0.14265 1.17425 0.81429 0.72412 0.69923 0.92983 0.91064 0.86571 0.23483 0.20451 0.13779 1.17425 0.81429 0.72241 0.71509 0.88199 0.91938 0.90455 0.16924 0.23127 0.20074 1.17430 0.81423 0.72490 0.61777 0.85878 0.91460 0.88048 0.06845 0.20307 0.15311 1.17431 0.81424 0.72522 0.61100 0.85765 0.91252 0.88093 0.03609 0.18538 0.13786 1.17431 0.81428 0.72432 0.60841 0.85297 0.91355 0.88248 0.04573 0.19189 0.15094 1.17426 0.81436 0.72507 0.68412 0.87938 0.91479 0.90434 0.16028 0.23059 0.20769 0.51319 0.30386 0.51643 0.25521 0.51641 0.25526 0.51320 0.30379 0.51691 0.29192 0.50906 0.26539 0.50906 0.26516 0.50710 0.23468 0.51064 0.28692 0.51067 0.28694 0.50936 0.27129 0.51019 0.27931 0.50939 0.27134 0.51364 0.28893 0.51367 0.28871 0.51317 0.29918 0.51316 0.29952 0.51407 0.29143 0.51408 0.29125 0.51082 0.27890 0.51134 0.27371 0.51082 0.27893 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 -0.248583 -0.248479 0.277219 -0.368017 -0.368002 0.054893 -0.443908 -0.695205 -0.733212 -0.409689 -0.335213 -0.358883 -0.694878 0.182941 0.228363 0.228334 0.183010 0.191168 0.225551 0.225777 0.258218 0.202440 0.202393 0.219346 0.210496 0.219265 0.197433 0.197620 0.187649 0.187319 0.194495 0.194661 0.210280 0.214954 0.210242 0.00000 5.17078166e-01 -2.08602061e-01 6.44634783e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3143 -0.5302 1.6385 2.1664 -73.7120 -84.4816 -82.8341 -1.0974 2.1595 -0.7695 6.6305 -4.1390 -2.4916 -1.0974 2.1595 -0.7695 47.9127 17.0654 11.6685 9.2901 3.8551 5.2785 4.2595 5.4467 3.6828 1.3783 -5843.2855 -378.2724 -372.6986 69.7825 18.1348 54.1381 -3.3849 55.9261 -1.1838 -992.9570 -1038.0607 -124.3737 15.1355 15.6588 17.8152 0 -582.0279115 4.728E-9 1.815E-4 4.9296435,-3.0772346,-1.8524089,-0.8158625,1.6055034,-0.5720989 C01[X(C11H22O2)] 0.5170782 -0.2086021 0.6446348 @ -0.000264928 0.000257974 -0.000307599 -0.000289475 -0.000083713 -0.000371809 -0.000335188 0.000060786 -0.000159872 0.000666174 -0.000169785 0.000372521 0.000691469 -0.000056246 0.000456606 -0.000712219 -0.000042111 0.000261032 0.000696370 -0.000004553 -0.000091726 0.000165605 0.000016435 -0.000055645 0.000167077 -0.000025568 0.000062321 -0.000215632 -0.000092035 0.000242214 -0.000032165 -0.000013161 0.000014584 0.000040608 -0.000016397 0.000031042 -0.000137534 0.000013894 -0.000054768 -0.000007822 0.000097928 -0.000091846 -0.000162810 0.000007068 -0.000039071 -0.000161634 0.000020424 -0.000035169 0.000017739 -0.000026489 -0.000140190 -0.000029573 0.000070163 -0.000191979 0.000024198 0.000066259 -0.000006714 0.000013836 -0.000046204 -0.000023897 0.000047671 -0.000029242 0.000079599 -0.000071711 -0.000119503 -0.000013988 -0.000050877 0.000098796 0.000062960 -0.000060685 -0.000083194 0.000004999 0.000067488 0.000035387 -0.000082636 -0.000054633 0.000073160 0.000065301 -0.000013711 0.000056469 0.000001239 -0.000015850 -0.000029505 -0.000033743 -0.000004362 -0.000056420 0.000001937 -0.000004638 0.000031508 0.000042917 -0.000001933 0.000053991 0.000000612 0.000001269 -0.000033810 -0.000038750 -0.000005885 -0.000116747 0.000033365 0.000032415 0.000021397 -0.000087373 0.000001345 0.000063043 0.000093526 164.11649999999997 AuxInfo=1/0/N:13,8,9,12,11,10,7,4,5,6,3,1,2/E:(2,3)(8,9)(12,13)/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s3;s3;s7;s10;s11;s12;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000229659 EM64L-G09RevD.01 5-Jan-2018 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:13,8,9,12,11,10,7,4,5,6,3,1,2/E:(2,3)(8,9)(12,13)/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s3;s3;s7;s10;s11;s12;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4106.inp" -scrdir="/scratch/" chk=000229659-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 000229659 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| 0.000690 0.000176 0.051648 0.012894 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.014259e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 843.7631702774 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:13,8,9,12,11,10,7,4,5,6,3,1,2/E:(2,3)(8,9)(12,13)/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s3;s3;s7;s10;s11;s12;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418665 0.000000 2.507351 2.507882 0.000000 1.475413 2.863774 1.553970 0.000000 2.863459 1.475767 1.553724 2.490188 0.000000 1.466903 1.466891 2.911331 2.416253 2.416557 0.000000 2.435662 2.435792 4.310906 3.759415 3.759843 1.530545 0.000000 3.041960 3.043275 1.546828 2.544994 2.545310 3.621716 4.690975 0.000000 3.845853 3.846280 1.545680 2.528460 2.528297 4.266611 5.746103 2.547288 0.000000 3.570585 3.564426 5.480657 4.779911 4.775827 2.572666 1.544494 6.099050 6.775976 0.000000 4.808270 4.800479 6.836306 6.145885 6.140199 3.944669 2.569025 7.251323 8.207828 1.544612 0.000000 6.056430 6.044460 8.061540 7.299790 7.290314 5.153655 3.956068 8.633490 9.334103 2.581222 1.545540 0.000000 7.323678 7.310036 9.393598 8.648364 8.637159 6.487795 5.143627 9.820475 10.730094 3.958890 2.574675 1.544073 0.000000 2.123285 3.282931 2.196594 1.115051 2.774647 2.688021 4.087014 3.509691 2.697775 4.789446 6.254293 7.223763 8.658295 0.000000 2.064931 3.846669 2.209769 1.103023 3.472492 3.339102 4.499855 2.752075 2.867656 5.549777 6.820443 7.992653 9.283367 1.807169 0.000000 3.846180 2.064848 2.210052 3.472806 1.103021 3.339087 4.499900 2.753132 2.868281 5.542971 6.810763 7.976770 9.264330 3.814983 4.354143 0.000000 3.283105 2.123394 2.196100 2.774523 1.115004 2.688683 4.087872 3.509692 2.697071 4.785726 6.249009 7.214349 8.647202 2.592188 3.814518 1.807008 0.000000 2.097826 2.098116 3.229888 2.615310 2.616225 1.120334 2.224713 4.301502 4.297764 2.618333 4.149563 5.087340 6.546438 2.394645 3.606407 3.607196 2.396114 0.000000 3.143320 2.363462 4.576164 4.371736 3.833026 2.144632 1.105634 4.733372 6.049532 2.185182 2.811130 4.253180 5.271454 4.818227 5.144226 4.327732 4.314862 2.944436 0.000000 2.362718 3.148037 4.578893 3.832099 4.375181 2.144468 1.105603 4.738889 6.051190 2.186086 2.816187 4.259214 5.280332 4.311128 4.327137 5.149008 4.819686 2.940487 1.782462 0.000000 2.702174 2.700228 2.192594 2.785109 2.782067 3.205100 3.975105 1.102867 3.508952 5.472259 6.475560 7.924373 9.016850 3.830546 3.053405 3.048757 3.828171 4.105012 3.915319 3.924115 0.000000 3.453018 4.034014 2.198027 2.807918 3.514955 4.362392 5.397534 1.106592 2.805686 6.802998 7.929226 9.316619 10.483770 3.794190 2.561164 3.792144 4.364304 5.011838 5.551299 5.261148 1.791089 0.000000 4.035588 3.460854 2.197870 3.514760 2.812399 4.367532 5.403887 1.106543 2.801659 6.806961 7.932653 9.317752 10.483951 4.364284 3.789181 2.567415 3.797190 5.016382 5.263890 5.563466 1.791699 1.789931 0.000000 4.198407 4.684735 2.197425 2.797389 3.502521 4.926719 6.360006 2.801774 1.106385 7.434256 8.836476 9.989094 11.364396 3.045634 2.693019 3.876320 3.727797 5.013136 6.735962 6.497810 3.815089 2.605369 3.154397 0.000000 4.116808 4.116875 2.210294 2.778282 2.778025 4.380005 5.909349 3.522867 1.107437 6.720981 8.222912 9.206283 10.666693 2.478773 3.243069 3.243418 2.477919 4.121973 6.317235 6.317221 4.373432 3.826930 3.823994 1.789862 0.000000 4.683556 4.197893 2.196662 3.502222 2.796250 4.925956 6.359254 2.801382 1.106331 7.431467 8.832691 9.983208 11.357327 3.728127 3.875455 2.692655 3.044110 5.012697 6.495600 6.738222 3.812752 3.160643 2.600536 1.784768 1.789827 0.000000 4.075653 3.500432 5.575809 5.074207 4.611726 2.810698 2.182385 6.340101 6.759192 1.109749 2.177744 2.808236 4.245516 4.949006 5.980017 5.284028 4.453596 2.584259 2.537402 3.099967 5.817496 7.152882 6.929877 7.539584 6.598840 7.322698 0.000000 3.514380 4.074721 5.583529 4.623824 5.075947 2.815157 2.183247 6.348506 6.766837 1.109702 2.178246 2.811245 4.249871 4.464189 5.299894 5.979121 4.949647 2.586120 3.099971 2.536846 5.826727 6.934736 7.163956 7.333991 6.605522 7.544385 1.780030 0.000000 4.782210 5.206185 7.021632 6.204202 6.546632 4.229328 2.796813 7.293763 8.439476 2.180040 1.110327 2.180211 2.802984 6.417663 6.721639 7.266700 6.763008 4.583492 3.135977 2.588155 6.453269 7.849108 8.053210 8.952018 8.536723 9.124174 3.094135 2.531873 0.000000 5.204796 4.767900 7.012352 6.543291 6.191523 4.223659 2.793000 7.282620 8.430504 2.179383 1.110317 2.180183 2.800282 6.761079 7.265962 6.704579 6.407476 4.580767 2.578452 3.137620 6.440828 8.038230 7.842211 9.117895 8.529227 8.939120 2.532322 3.094001 1.776236 0.000000 6.362908 6.003416 8.122033 7.490933 7.179757 5.272392 4.242885 8.801530 9.317054 2.806411 2.178307 1.109394 2.181959 7.325243 8.292284 7.795382 6.993918 5.065113 4.442505 4.790085 8.163169 9.571001 9.404276 10.062717 9.112335 9.897904 2.576270 3.132577 3.094062 2.534670 0.000000 6.025019 6.359407 8.133004 7.199937 7.490973 5.279768 4.247340 8.813046 9.328499 2.809602 2.178645 1.109358 2.182255 7.013370 7.822948 8.286298 7.324341 5.071194 4.788725 4.451141 8.174854 9.415080 9.583056 9.916014 9.123060 10.068460 3.133062 2.583052 2.533139 3.094264 1.775205 0.000000 7.346151 7.621840 9.568877 8.728117 8.968808 6.703274 5.301611 9.893968 10.946422 4.282341 2.841492 2.198067 1.106661 8.812183 9.249442 9.642886 9.060812 6.864265 5.492917 5.204687 9.043854 10.465532 10.617688 11.492992 10.946110 11.624078 4.810847 4.472426 2.616533 3.162226 3.108377 2.547887 0.000000 8.208069 8.192424 10.259002 9.479412 9.466232 7.348463 6.086318 10.777182 11.538720 4.779516 3.538743 2.204747 1.105742 9.393595 10.127684 10.105319 9.380313 7.283519 6.262019 6.271189 10.014088 11.446399 11.445290 12.187582 11.396329 12.179295 4.934938 4.940276 3.819859 3.817192 2.530053 2.531156 1.787790 0.000000 7.625589 7.323746 9.557646 8.969376 8.707171 6.695661 5.296144 9.881627 10.934845 4.278709 2.839594 2.197528 1.106641 9.062297 9.650266 9.220020 8.792626 6.858218 5.189947 5.497171 9.031145 10.604845 10.453576 11.618780 10.935500 11.473955 4.464772 4.811518 3.164068 2.611529 2.547600 3.108214 1.785995 1.787937 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:13,8,9,12,11,10,7,4,5,6,3,1,2/E:(2,3)(8,9)(12,13)/rA:35OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s3;s3;s7;s10;s11;s12;s4;s4;s5;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5875173 0.2410826 0.2386953 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= 6688 LenP2D= 21863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.43D-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= 168 168 168 169 169 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.705461181613 -581.804633601944 -0.099172420330 -582.021246354292 -0.216612752348 -582.023108707265 -0.001862352973 -582.027905471372 -0.004796764107 -582.028002423294 -0.000096951922 -582.028006814664 -0.000004391370 -582.027911500080 0.000095314584 -582.027912030405 -0.000000530325 -582.027912026427 0.000000003978 -582.027912099590 -0.000000073162 -582.027912100482 -0.000000000893 -582.027912100725 -0.000000000243 -582.027912100743 -0.000000000017 -582.027912100748 -0.000000000005 -582.027912101 15 5.789925639366e+02 -3.043106609316e+03 1.038322963001e+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=118597689. 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= 1.09D+02 2.55D+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= 1.45D+01 5.85D-01. 105 vectors produced by pass 2 Test12= 6.34D-15 1.00D-09 XBig12= 1.68D-02 1.59D-02. 105 vectors produced by pass 3 Test12= 6.34D-15 1.00D-09 XBig12= 2.69D-06 1.78D-04. 44 vectors produced by pass 4 Test12= 6.34D-15 1.00D-09 XBig12= 1.43D-10 1.09D-06. 3 vectors produced by pass 5 Test12= 6.34D-15 1.00D-09 XBig12= 1.05D-14 8.37D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 467 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.610 0.047 107.643 -2.266 -0.038 108.958 198.113 0.097 187.083 -4.681 0.081 180.489 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1586.400S Fri Jan 5 06:48:43 2018 -18.76135 -18.76131 -9.98551 -9.94052 -9.94051 -9.91738 -9.89271 -9.88665 -9.88524 -9.88394 -9.88324 -9.87687 -9.87649 -0.96409 -0.90106 -0.75047 -0.72052 -0.68538 -0.63994 -0.61801 -0.60978 -0.59906 -0.55533 -0.52359 -0.51042 -0.48781 -0.44722 -0.42827 -0.41848 -0.41380 -0.40746 -0.39160 -0.37514 -0.37424 -0.36161 -0.35242 -0.34417 -0.33779 -0.33432 -0.31909 -0.31844 -0.31167 -0.30369 -0.29240 -0.28333 -0.28092 -0.27517 -0.27078 -0.26344 -0.26237 -0.21480 -0.20470 0.05763 0.06595 0.07387 0.09073 0.09350 0.11163 0.11413 0.11577 0.11714 0.12361 0.13365 0.14465 0.14560 0.15197 0.15295 0.15638 0.15886 0.16167 0.16368 0.17408 0.18260 0.18519 0.18985 0.19140 0.19160 0.20092 0.20775 0.21149 0.22441 0.23155 0.23530 0.23952 0.24127 0.25993 0.26758 0.26887 0.27744 0.28189 0.29223 0.30730 0.31066 0.31463 0.31902 0.32242 0.33285 0.34580 0.34761 0.35244 0.36973 0.37107 0.38520 0.40109 0.40880 0.41571 0.42325 0.42554 0.46588 0.48053 0.48276 0.48991 0.49235 0.50551 0.51481 0.53849 0.56806 0.59106 0.59838 0.67540 0.73505 0.81657 0.82191 0.83101 0.86166 0.91165 0.91248 0.92606 0.94819 0.95164 0.97243 0.97590 0.98854 1.00348 1.01279 1.02171 1.02376 1.04073 1.07077 1.08656 1.08707 1.10185 1.10845 1.13301 1.13612 1.14131 1.16226 1.16237 1.17438 1.17841 1.19848 1.21739 1.25061 1.26907 1.29203 1.30170 1.34551 1.45005 1.53590 1.73940 1.82259 22.43977 22.49630 22.54341 22.58651 22.60033 22.63314 22.64353 22.65575 22.67488 22.67986 22.69128 41.54035 41.56799 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 -0.248575 -0.248454 0.277543 -0.368338 -0.368234 0.055006 -0.443843 -0.695151 -0.733119 -0.409738 -0.335283 -0.358947 -0.694844 0.182981 0.228411 0.228367 0.183032 0.191080 0.225543 0.225772 0.258202 0.202421 0.202369 0.219309 0.210463 0.219238 0.197440 0.197638 0.187677 0.187350 0.194527 0.194695 0.210278 0.214943 0.210240 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 -0.248575 -0.248454 0.277543 0.043054 0.043165 0.246086 0.007473 -0.032160 -0.084109 -0.014660 0.039745 0.030274 -0.059382 0.00000 5.09975550e-01 1.20558659e-02 -6.83054204e-01 1.59609775e+02 4.74690488e-02 1.07642538e+02 -2.26577971e+00 -3.79981291e-02 1.08957519e+02 -42.4320 -14.2787 -0.0005 -0.0004 0.0003 6.6910 19.5590 46.3725 48.0704 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 -41.6562 46.3323 47.3654 92.6417 115.2058 126.5472 161.9122 183.0244 209.1083 217.3117 229.2755 247.9809 264.1804 302.2607 323.0490 341.6573 405.6042 407.4025 429.8603 488.3576 493.5218 563.8685 636.2422 719.3125 735.2439 771.7686 793.9793 861.3819 880.5210 899.2673 902.5047 919.0351 939.0677 939.8369 954.2194 970.3567 993.0299 1016.7678 1021.2159 1049.9285 1062.8537 1080.8770 1098.9450 1129.1948 1131.2590 1179.3709 1197.5357 1201.4422 1209.5871 1239.7985 1262.2567 1272.2503 1290.0036 1292.4416 1294.5519 1307.1846 1316.4916 1340.1157 1348.3930 1357.7399 1359.1304 1375.5388 1383.7290 1388.2451 1399.6238 1448.6940 1453.2815 1455.1504 1464.4108 1466.6788 1469.9456 1471.8138 1476.1005 1479.0663 1479.3226 1487.1929 1488.2738 2860.3378 2916.8482 2926.6321 2953.7719 2960.3051 2966.5347 2968.7965 2970.2121 2976.4951 2991.1515 3005.6104 3009.8534 3032.2427 3059.0447 3061.5403 3065.5804 3066.5600 3069.6099 3071.1670 3071.8770 3072.1637 3098.5360 2.8689 3.3337 2.3608 1.8405 3.3046 1.9778 1.0304 3.5812 2.3270 1.3829 1.1166 3.7522 2.0887 3.0981 2.3630 2.5646 2.0026 1.9905 3.0850 5.6334 3.2045 5.3799 4.0395 1.2187 1.1629 3.6115 1.6304 1.5401 2.6492 1.9675 2.7196 2.2826 1.4319 1.3977 4.9257 1.2724 2.7783 3.5782 1.4422 2.5770 3.2034 2.4185 2.1343 1.5083 2.6703 2.1284 1.4004 1.8536 1.4471 1.3228 1.3801 1.7705 1.0524 1.4111 1.1274 1.6255 1.1506 1.4147 1.1973 1.3764 1.5515 1.2395 1.6446 1.2197 1.2107 1.0804 1.0703 1.0715 1.0738 1.0471 1.0717 1.0786 1.0426 1.0731 1.0573 1.0600 1.0867 1.0831 1.0676 1.0678 1.0589 1.0591 1.0358 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