Gaussian 09 GINC-KIMIK2075 CBGUSER 000103723 EM64L-G09RevD.01 29-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 212.15929999999992 0 1 AuxInfo=1/0/N:10,11,9,15,5,12,6,4,8,13,16,7,3,14,17,1,2/E:(1,2)/CRV:6.3,10.3,11.3,14.3,15.3,17.1/rA:43OO1CCCCCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22685.inp" -scrdir="/scratch/" chk=000103723.chk nprocshared=4 mem=3GB #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 000103723 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 43 17 4 8 9 18 5 19 20 6 21 22 7 23 24 10 11 25 12 26 27 28 29 30 31 32 33 34 35 36 13 37 14 38 15 16 39 40 41 17 42 1.3549 0.9811 1.2179 1.5433 1.5447 1.5337 1.0987 1.5327 1.0979 1.0973 1.5325 1.0947 1.0928 1.54 1.0972 1.0976 1.5308 1.5295 1.0971 1.5057 1.098 1.0965 1.095 1.0947 1.0956 1.0951 1.0945 1.0958 1.0945 1.095 1.0958 1.3438 1.0853 1.4602 1.0887 1.5118 1.3485 1.0907 1.0954 1.0965 1.4821 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 A73 A74 A75 A76 17 4 4 4 8 8 9 3 3 3 5 5 19 4 4 4 6 6 21 5 5 5 7 7 23 6 6 6 10 10 11 3 3 3 12 12 26 3 3 3 28 28 29 7 7 7 31 31 32 7 7 7 34 34 35 8 8 13 12 12 14 13 13 15 14 14 14 39 39 40 14 14 17 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 43 8 9 18 9 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 10 11 25 11 25 25 12 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 13 37 37 14 38 38 15 16 16 39 40 41 40 41 41 17 42 42 2 16 16 111.958 114.2693 109.638 107.5701 111.3664 106.7148 106.9089 113.5928 108.5552 110.0323 108.7539 109.3171 106.3226 111.0772 108.2257 109.6097 110.6292 109.5328 107.6928 113.4512 109.584 109.0856 109.5386 108.4683 106.4693 109.7951 112.4351 107.8303 109.6377 108.4751 108.5671 114.853 108.6197 109.5806 107.4304 110.677 105.1905 110.9249 111.9592 110.4139 108.3121 107.5487 107.5119 111.0819 112.4822 110.0773 108.3617 107.476 107.1572 112.4763 110.8601 110.1187 108.4512 107.1204 107.6241 123.374 115.7046 120.9184 126.5648 118.2991 115.1359 117.2242 124.5465 118.2161 115.1073 110.3266 110.7124 108.2084 103.7009 108.4245 127.13 118.4819 114.3782 124.3867 108.2605 127.3465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 43 43 8 8 8 9 9 9 18 18 18 4 4 4 9 9 9 18 18 18 4 4 4 8 8 8 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 11 11 11 25 25 25 6 6 6 10 10 10 25 25 25 3 3 26 26 27 27 8 8 37 37 12 12 38 38 13 13 13 16 16 16 13 13 15 15 14 14 42 42 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 2 16 5 19 20 5 19 20 5 19 20 12 26 27 12 26 27 12 26 27 28 29 30 28 29 30 28 29 30 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 10 11 25 10 11 25 10 11 25 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 37 13 37 13 37 14 38 14 38 15 16 15 16 39 40 41 39 40 41 17 42 17 42 1 2 1 2 -0.3982 -179.54 57.5524 178.6612 -65.3666 -176.6292 -55.5204 60.4518 -60.7221 60.3868 176.3589 61.0766 -178.6312 -64.218 -63.8311 56.4611 170.8743 179.8366 -59.8712 54.542 -179.6506 -58.5289 61.2228 -52.1898 68.9319 -171.3164 64.0237 -174.8546 -55.1029 176.2508 54.6209 -62.5715 55.2534 -66.3765 176.4311 -60.4381 177.932 60.7395 -177.1221 60.1077 -56.0924 -56.9075 -179.6777 64.1222 61.6551 -61.1151 -177.3152 -65.0295 57.3167 176.9649 57.7657 -179.8881 -60.2398 173.5943 -64.0595 55.5888 -52.5973 69.0657 -171.5164 -176.5897 -54.9267 64.4912 65.0073 -173.3296 -53.9118 -69.461 52.1534 171.1432 52.9741 174.5885 -66.4217 171.32 -67.0656 51.9242 -118.432 62.1991 120.622 -58.747 6.2888 -173.0802 -179.7567 0.4227 -0.4195 179.76 1.3505 -179.9995 -178.824 -0.174 162.4378 -74.771 45.2556 -16.3003 106.4909 -133.4825 -179.9983 -1.2156 -1.3607 177.422 148.1054 -31.0038 -30.7199 150.1709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 258 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 43 43 43 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= 11935 NPrTT= 59088 LenC2= 10478 LenP2D= 32822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.50D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00212 0.00262 0.00295 0.00322 0.00327 0.00361 0.00373 0.00399 0.00566 0.00620 0.01303 0.01457 0.01598 0.01933 0.02099 0.02287 0.02760 0.02818 0.03212 0.03351 0.03446 0.03649 0.03674 0.03886 0.04735 0.04785 0.04822 0.04841 0.04862 0.04986 0.05099 0.05386 0.05391 0.05479 0.05503 0.05515 0.05525 0.05543 0.06010 0.06502 0.07369 0.08309 0.08706 0.08904 0.09463 0.12178 0.12498 0.12614 0.13076 0.14889 0.15889 0.15933 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16012 0.16023 0.16042 0.16078 0.16103 0.16110 0.16444 0.17259 0.17459 0.17475 0.18213 0.21313 0.21948 0.22080 0.22219 0.22490 0.23218 0.23886 0.24316 0.24749 0.25830 0.27744 0.28581 0.29123 0.29281 0.29301 0.29459 0.29724 0.30589 0.31190 0.31744 0.32735 0.33837 0.33868 0.33923 0.33965 0.33978 0.33995 0.34033 0.34094 0.34109 0.34148 0.34170 0.34199 0.34231 0.34240 0.34242 0.34294 0.34301 0.34335 0.34339 0.34553 0.34697 0.34829 0.34955 0.35295 0.35919 0.37433 0.44934 0.50934 0.51563 0.56679 0.59800 0.90902 RFO step: Lambda=-2.30536892D-08. 1 2 3 0.00183417 0.00000249 0.00000000 0.00000111 0.00000001 0.00000001 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 R36 R37 R38 R39 R40 R41 R42 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 A69 A70 A71 A72 A73 A74 A75 A76 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.67542 1.88071 2.38447 2.93273 2.96034 2.92557 2.10070 2.92162 2.09803 2.09760 2.92355 2.09585 2.09233 2.94106 2.09865 2.09883 2.92614 2.92604 2.10019 2.85250 2.10017 2.09051 2.09083 2.09046 2.08939 2.09074 2.09060 2.09015 2.09010 2.09093 2.09022 2.58595 2.07752 2.77955 2.08012 2.86433 2.61338 2.07620 2.09087 2.09109 2.77239 2.07113 1.88715 1.96835 1.93476 1.87966 1.95039 1.84729 1.87753 2.00507 1.88877 1.90446 1.89812 1.90599 1.85559 1.95770 1.90253 1.91151 1.91817 1.90866 1.86284 2.02320 1.89474 1.89565 1.89304 1.89529 1.85483 1.96096 1.96031 1.85454 1.93659 1.87164 1.87344 1.99980 1.86996 1.91307 1.89932 1.91453 1.86169 1.94572 1.94713 1.93118 1.88367 1.88165 1.87142 1.94166 1.94486 1.93437 1.88294 1.88313 1.87407 1.94296 1.94165 1.93476 1.88275 1.87542 1.88359 2.17362 2.03084 2.07869 2.19356 2.06520 2.02441 2.07792 2.04713 2.15814 1.94402 1.92624 1.92426 1.90094 1.89908 1.86741 2.21499 2.07833 1.98987 2.09758 1.91552 2.27009 0.00032 3.14123 1.07569 -3.08308 -1.07096 -3.00562 -0.88120 1.13092 -0.95603 1.16839 -3.10267 1.06120 -3.11325 -1.09962 -1.13227 0.97646 2.99010 3.11209 -1.06237 0.95127 -3.12439 -1.01704 1.06490 -0.91255 1.19480 -3.00645 1.10790 -3.06793 -0.98599 3.03138 0.90300 -1.12922 0.91206 -1.21633 3.03464 -1.10598 3.04882 1.01661 3.10174 0.96687 -1.04289 -1.06201 3.08631 1.07655 0.97752 -1.15735 3.11608 -1.11764 1.08036 3.12386 1.01813 -3.06705 -1.02355 3.02679 -1.05838 0.98511 -0.92235 1.17971 -3.01756 -3.13316 -1.03110 1.05481 1.10909 -3.07203 -0.98612 -1.16931 0.93120 3.02725 1.04186 -3.14081 -1.04476 3.08169 -1.10098 0.99507 -2.14100 1.00998 2.04973 -1.08247 0.01904 -3.11316 -3.13116 0.00559 0.00079 3.13755 0.00368 -3.13917 -3.13317 0.00716 -3.12513 -1.01133 1.04794 0.01780 2.13161 -2.09231 3.14031 -0.00034 -0.00260 3.13993 3.14117 -0.00120 -0.00132 3.13950 -0.00001 0.00000 -0.00005 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00002 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-0.00033 -0.00032 -0.00033 -0.00033 -0.00033 -0.00034 -0.00030 -0.00029 -0.00030 -0.00024 -0.00023 -0.00023 -0.00025 -0.00024 -0.00024 -0.00024 -0.00023 -0.00022 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00006 -0.00007 -0.00007 0.00004 0.00001 0.00002 0.00005 0.00002 0.00002 0.00007 0.00004 0.00004 0.00122 0.00106 0.00132 0.00116 0.00120 0.00104 -0.00019 -0.00022 -0.00002 -0.00006 -0.00015 -0.00026 -0.00012 -0.00022 0.00116 0.00143 0.00140 0.00127 0.00154 0.00151 0.00006 0.00009 -0.00005 -0.00002 0.00012 0.00018 0.00010 0.00016 0.00001 -0.00001 -0.00004 0.00002 0.00011 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00006 0.00002 0.00006 -0.00004 0.00002 -0.00001 0.00005 0.00002 0.00005 0.00005 0.00004 -0.00003 0.00001 -0.00007 -0.00002 0.00008 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 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-0.00031 -0.00029 -0.00023 -0.00019 -0.00020 -0.00020 -0.00017 -0.00017 -0.00024 -0.00021 -0.00021 0.00014 0.00015 0.00013 0.00012 0.00013 0.00011 0.00014 0.00015 0.00013 0.00215 0.00195 0.00229 0.00209 0.00210 0.00190 -0.00034 -0.00036 -0.00014 -0.00016 0.00002 0.00001 0.00004 0.00003 0.00033 0.00054 0.00053 0.00033 0.00054 0.00054 -0.00004 0.00010 -0.00004 0.00010 0.00051 0.00071 0.00037 0.00057 2.67543 1.88070 2.38443 2.93274 2.96045 2.92556 2.10071 2.92164 2.09804 2.09760 2.92356 2.09586 2.09233 2.94105 2.09865 2.09884 2.92617 2.92604 2.10019 2.85249 2.10016 2.09050 2.09085 2.09047 2.08940 2.09075 2.09061 2.09018 2.09010 2.09094 2.09024 2.58597 2.07754 2.77949 2.08014 2.86439 2.61335 2.07622 2.09087 2.09114 2.77241 2.07118 1.88719 1.96839 1.93473 1.87967 1.95032 1.84727 1.87762 2.00507 1.88875 1.90447 1.89812 1.90601 1.85559 1.95768 1.90256 1.91149 1.91817 1.90866 1.86286 2.02320 1.89474 1.89565 1.89302 1.89530 1.85484 1.96095 1.96029 1.85453 1.93660 1.87164 1.87346 1.99975 1.86984 1.91302 1.89937 1.91460 1.86179 1.94572 1.94706 1.93122 1.88368 1.88162 1.87146 1.94168 1.94489 1.93438 1.88294 1.88309 1.87405 1.94299 1.94166 1.93476 1.88273 1.87542 1.88357 2.17362 2.03082 2.07871 2.19356 2.06521 2.02440 2.07794 2.04723 2.15801 1.94403 1.92630 1.92426 1.90106 1.89892 1.86737 2.21505 2.07831 1.98983 2.09767 1.91544 2.27007 0.00038 3.14146 1.07584 -3.08294 -1.07082 -3.00555 -0.88115 1.13096 -0.95587 1.16853 -3.10254 1.06193 -3.11258 -1.09891 -1.13146 0.97721 2.99088 3.11284 -1.06167 0.95200 -3.12458 -1.01727 1.06471 -0.91277 1.19454 -3.00667 1.10767 -3.06820 -0.98623 3.03135 0.90296 -1.12928 0.91205 -1.21634 3.03460 -1.10599 3.04880 1.01656 3.10111 0.96626 -1.04351 -1.06261 3.08573 1.07595 0.97694 -1.15791 3.11550 -1.11795 1.08005 3.12357 1.01781 -3.06738 -1.02386 3.02649 -1.05870 0.98482 -0.92258 1.17952 -3.01776 -3.13337 -1.03127 1.05464 1.10885 -3.07224 -0.98633 -1.16917 0.93135 3.02738 1.04199 -3.14068 -1.04465 3.08184 -1.10083 0.99520 -2.13886 1.01193 2.05202 -1.08038 0.02114 -3.11125 -3.13150 0.00523 0.00066 3.13739 0.00370 -3.13915 -3.13314 0.00720 -3.12480 -1.01079 1.04847 0.01814 2.13215 -2.09178 3.14027 -0.00024 -0.00264 3.14003 -3.14151 -0.00049 -0.00095 3.14007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.008259 0.001834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.965060e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 43 17 4 8 9 18 5 19 20 6 21 22 7 23 24 10 11 25 12 26 27 28 29 30 31 32 33 34 35 36 13 37 14 38 15 16 39 40 41 17 42 1.4158 0.9952 1.2618 1.5519 1.5665 1.5481 1.1116 1.5461 1.1102 1.11 1.5471 1.1091 1.1072 1.5563 1.1106 1.1107 1.5484 1.5484 1.1114 1.5095 1.1114 1.1062 1.1064 1.1062 1.1057 1.1064 1.1063 1.1061 1.106 1.1065 1.1061 1.3684 1.0994 1.4709 1.1008 1.5157 1.3829 1.0987 1.1064 1.1066 1.4671 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 17 4 4 4 8 8 9 3 3 3 5 5 19 4 4 4 6 6 21 5 5 5 7 7 23 6 6 6 10 10 11 3 3 3 12 12 26 3 3 3 28 28 29 7 7 7 31 31 32 7 7 7 34 34 35 8 8 13 12 12 14 13 13 15 14 14 14 39 39 40 14 14 17 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 43 8 9 18 9 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 10 11 25 11 25 25 12 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 13 37 37 14 38 38 15 16 16 39 40 41 40 41 41 17 42 42 2 16 16 108.1256 112.7783 110.8537 107.6964 111.7491 105.8422 107.5747 114.8821 108.2183 109.1177 108.7545 109.2053 106.3175 112.1679 109.0069 109.5215 109.9029 109.3582 106.7331 115.9211 108.5608 108.6128 108.4629 108.5924 106.2737 112.3547 112.3176 106.257 110.9586 107.2373 107.3399 114.58 107.1405 109.6109 108.8231 109.6944 106.6667 111.4814 111.5623 110.6485 107.9266 107.8105 107.2245 111.2491 111.4325 110.8311 107.8844 107.8953 107.3765 111.3234 111.2481 110.8538 107.8735 107.4539 107.9219 124.5392 116.3587 119.0999 125.6817 118.3275 115.9903 119.0559 117.2917 123.6523 111.3843 110.3653 110.2519 108.9157 108.8093 106.9947 126.9095 119.0793 114.0112 120.1825 109.751 130.0665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 43 43 8 8 8 9 9 9 18 18 18 4 4 4 9 9 9 18 18 18 4 4 4 8 8 8 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 11 11 11 25 25 25 6 6 6 10 10 10 25 25 25 3 3 26 26 27 27 8 8 37 37 12 12 38 38 13 13 13 16 16 16 13 13 15 15 14 14 42 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 17 17 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 2 16 5 19 20 5 19 20 5 19 20 12 26 27 12 26 27 12 26 27 28 29 30 28 29 30 28 29 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1.02 122.1321 -119.8807 179.9267 -0.0196 -0.149 179.9048 -180.0241 -0.0686 -0.0755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:10,11,9,15,5,12,6,4,8,13,16,7,3,14,17,1,2/E:(1,2)/CRV:6.3,10.3,11.3,14.3,15.3,17.1/rA:43OO1CCCCCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276619 0.000000 8.304604 7.772778 0.000000 8.119339 7.509895 1.543287 0.000000 7.923570 7.687293 2.573803 1.532730 0.000000 8.239507 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4.734052 4.118056 4.908872 5.940202 6.276575 6.890799 8.129960 2.522463 0.000000 7.275259 6.883600 2.183795 1.110000 2.179777 2.833684 4.276514 2.845078 2.825737 4.674703 5.190388 2.803149 3.363934 4.230613 4.593733 5.177644 6.374411 3.085278 1.776849 0.000000 8.668394 8.981487 2.794292 2.176516 1.109078 2.189003 2.900099 3.427331 4.191783 3.604226 2.855424 4.410431 4.832125 6.129465 7.000989 6.758450 8.136173 2.522842 2.562458 3.090478 0.000000 6.890691 7.285669 2.900898 2.181799 1.107215 2.180589 2.854219 2.863136 4.342365 2.834634 3.501696 3.322972 3.337929 4.536669 5.573299 5.029789 6.391725 3.201709 3.089072 2.498052 1.778507 0.000000 7.417158 7.618246 4.252409 2.759766 2.172690 1.110558 2.179512 4.795922 5.220572 2.794911 3.521504 4.832560 4.785916 5.476812 6.201404 5.872748 6.919869 4.733222 2.992411 2.570371 3.094871 2.541234 0.000000 9.086759 9.266092 4.212429 2.795432 2.173439 1.110651 2.181279 5.169816 5.144238 3.521523 2.814883 5.657904 5.936405 6.868625 7.537994 7.410580 8.561971 4.326197 2.505349 3.194065 2.519609 3.089318 1.777124 0.000000 8.690519 9.397169 6.093182 4.717470 3.537478 2.150760 1.111371 6.604015 7.253783 2.157019 2.158337 6.899167 6.705720 7.451131 8.400416 7.550344 8.538581 6.218473 4.792237 4.882088 3.871156 3.846339 2.450120 2.437256 0.000000 7.898938 7.577260 2.171493 3.526757 4.149800 5.649226 6.651120 1.111361 2.752275 6.656742 6.936137 2.143871 3.234241 4.524501 4.970515 5.611030 6.986855 2.448459 4.330343 3.841385 4.222716 3.883806 5.883077 6.129729 7.632351 0.000000 7.081228 7.205974 2.200259 2.867861 2.850520 4.325868 5.094125 1.106250 3.524736 4.950594 5.408974 2.151236 2.659606 4.130290 5.034800 4.928587 6.390951 2.441073 3.874890 3.246924 2.976933 2.300794 4.635035 5.006621 6.123920 1.778800 0.000000 9.481743 8.689811 2.208040 3.525343 4.801552 6.071508 7.414158 2.786465 1.106419 7.855347 7.732169 3.438300 4.804146 5.824744 5.718759 7.124326 8.366375 2.539304 3.736260 3.828421 4.903010 5.067794 6.237761 6.147876 8.215425 2.499604 3.770557 0.000000 8.529605 7.579373 2.208909 2.806826 4.298809 5.284621 6.752188 2.916038 1.106222 7.179653 7.396592 2.925713 4.150575 4.918617 4.649141 6.229413 7.356377 3.098694 3.005759 2.629206 4.777809 4.591397 5.163455 5.383532 7.407274 3.219844 3.936700 1.789231 0.000000 9.973607 9.228425 2.196919 2.814618 4.219560 5.179865 6.630260 3.537491 1.105656 7.372816 6.963579 4.189048 5.436498 6.434676 6.360396 7.673492 8.896395 2.480459 2.498648 3.222434 4.347670 4.840180 5.362924 4.978768 7.274439 3.732953 4.361590 1.787454 1.780608 0.000000 6.233739 7.195650 5.779806 4.623780 3.477673 2.792989 2.205338 5.697324 7.039824 1.106372 3.521688 5.598886 4.967397 5.493675 6.651059 5.297554 6.222591 6.169701 5.217752 4.449849 4.160556 3.036270 2.552569 3.784415 2.531305 6.752948 5.121031 7.895552 7.009263 7.431828 0.000000 6.768729 7.829857 5.192444 4.368258 2.953837 2.911592 2.207597 4.964837 6.652942 1.106298 2.811342 5.246772 4.752675 5.651833 6.952719 5.576613 6.742953 5.327685 5.080831 4.554925 3.242414 2.312280 3.258401 3.924416 3.094459 5.894694 4.133607 7.357692 6.868993 7.099489 1.788775 0.000000 7.489240 8.740007 6.719581 5.661105 4.230982 3.537407 2.199809 6.667110 8.117252 1.106062 2.812928 6.868648 6.299416 6.990079 8.253165 6.724073 7.672029 6.839412 6.164246 5.777901 4.499797 3.876063 3.774145 4.353524 2.478313 7.633402 5.889974 8.916778 8.282305 8.433673 1.788708 1.782734 0.000000 9.283627 10.103613 5.109709 4.378046 2.921896 2.904257 2.205973 5.449404 6.537598 2.814452 1.106033 6.315916 6.356055 7.546009 8.665816 7.804172 9.092909 4.748744 4.660614 5.087841 2.346428 3.106923 3.909337 3.278889 3.094477 6.210155 4.681128 7.213525 7.092215 6.651750 3.831659 2.621484 3.175115 0.000000 10.316734 10.960869 5.676879 4.660988 3.450819 2.795989 2.205355 6.412996 6.880056 3.521798 1.106474 7.228848 7.392360 8.495775 9.446633 8.834326 10.054006 5.342871 4.538681 5.348285 3.009546 4.065514 3.796817 2.579400 2.529736 7.228348 5.871347 7.692779 7.394193 6.728260 4.381074 3.832280 3.829945 1.788519 0.000000 9.817384 10.823550 6.659862 5.674451 4.212080 3.537668 2.200075 7.036170 8.028920 2.808639 1.106095 7.717337 7.581752 8.593818 9.741811 8.659183 9.799660 6.402129 5.831081 6.212680 3.906113 4.396360 4.355121 3.791774 2.483560 7.879834 6.284782 8.803119 8.474769 8.068029 3.829004 3.161874 2.616896 1.783433 1.789119 0.000000 6.465236 5.576440 2.919824 3.533557 4.520735 5.625673 6.828387 2.227272 2.910277 6.724716 7.631398 1.099375 2.131784 2.770935 2.654338 4.129291 5.280332 3.915261 4.338047 3.050885 5.162490 4.218573 5.357804 6.161946 7.595154 2.579954 3.118514 3.118786 2.378942 3.947804 6.402779 6.222885 7.779201 7.210295 7.966295 8.592183 0.000000 4.676721 5.006944 3.952788 4.000096 3.834871 4.796376 5.353140 2.760259 5.007184 4.633112 6.156234 2.124557 1.100752 2.189554 3.548124 2.598435 4.062847 4.608056 5.103123 3.703379 4.465721 2.868349 4.629267 5.754439 6.225054 3.490817 2.405170 5.379417 4.892788 5.940117 4.351960 3.906461 5.498845 5.665662 6.872883 6.858324 3.099307 0.000000 4.077589 2.203308 6.421705 6.423450 7.037465 7.604304 8.514862 5.603938 6.475055 7.934307 9.719027 4.094483 3.500108 2.172321 1.098679 2.685831 2.664842 7.464943 7.219826 5.503626 7.960707 6.460617 6.885437 8.335607 9.028105 6.052293 6.064208 6.772049 5.638462 7.370128 7.164506 7.634028 8.806207 9.515058 10.272806 10.480414 3.742334 4.355914 0.000000 5.229795 3.771181 4.908125 4.869570 5.716282 6.323070 7.447275 4.394995 4.831533 7.156931 8.605522 2.963640 2.855240 2.165397 1.106443 3.284064 3.878074 5.999195 5.566299 3.923950 6.641018 5.348168 5.646205 6.919243 7.970685 4.941903 5.034298 5.254506 3.934046 5.654579 6.482319 6.904292 8.146945 8.426668 9.018106 9.475103 2.412135 3.878272 1.794287 0.000000 5.206509 3.747046 5.350536 5.753644 6.539215 7.427111 8.463233 4.418195 5.272921 8.022774 9.465400 2.992225 2.868144 2.164046 1.106559 3.270582 3.855962 6.332541 6.576336 5.023818 7.307630 6.007271 6.916547 8.100719 9.137315 4.620410 5.041203 5.348088 4.540290 6.262764 7.454821 7.548953 8.977877 9.098847 9.950851 10.316676 2.452249 3.882912 1.793191 1.778875 0.000000 2.414342 3.360860 6.103895 5.890581 5.627911 6.143702 6.426960 4.986849 7.005322 5.330258 7.470175 3.981848 2.613495 2.141742 3.538309 1.095995 2.159195 6.847323 6.929079 5.317102 6.398893 4.642727 5.683497 7.182477 7.074801 5.656289 4.691739 7.414295 6.649950 7.927628 4.704244 4.825651 5.954007 7.169148 8.320317 7.968365 4.624245 2.291164 3.775481 4.185596 4.174543 0.000000 0.995231 2.364212 9.227714 8.888767 8.729477 8.923605 9.102347 8.186916 9.884958 7.906707 10.330346 6.938274 5.651891 4.475245 5.040890 3.216636 1.967634 10.086572 9.822072 8.094526 9.612006 7.834498 8.210973 9.917223 9.473184 8.795632 8.041762 10.297830 9.286028 10.784500 7.038307 7.683310 8.299210 10.218116 11.201931 10.685278 7.232404 5.641297 4.442072 5.778203 5.752456 3.399867 0.000000 0.4584573 0.1960015 0.1467804 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= 216 216 216 216 216 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 11935 NPrTT= 59088 LenC2= 10397 LenP2D= 32471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.58D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 216 216 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -736.113340430375 -736.198811753732 -0.085471323357 -736.488569204593 -0.289757450862 -734.986298565951 1.502270638642 -736.436120787648 -1.449822221696 -736.619486399536 -0.183365611888 -736.622917293474 -0.003430893938 -736.623862343090 -0.000945049615 -736.624017484482 -0.000155141392 -736.624021846149 -0.000004361667 -736.624075240995 -0.000053394847 -736.624075045207 0.000000195789 -736.624075605904 -0.000000560697 -736.624075716061 -0.000000110157 -736.624075755096 -0.000000039035 -736.624075757599 -0.000000002503 -736.624075757662 -0.000000000063 -736.624075757737 -0.000000000075 -736.624075757704 0.000000000033 -736.624075758 19 7.337251153991e+02 -4.104145771062e+03 1.438941358264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 402653184 MDV= 96116152 LenX= 96116152 LenY= 96066427 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.20908856e-01 -2.83646908e-01 -4.57224104e-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 36 37 38 39 40 41 42 43 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011635328 0.024836990 -0.026291992 0.030545603 -0.013521540 0.050199679 0.000182067 -0.003244117 0.008419939 0.002166158 0.000605878 -0.008772940 0.001204065 -0.004027904 0.010369354 -0.006900962 0.001073520 -0.004509605 0.007944170 -0.005764923 -0.004854860 0.003669574 0.002504393 -0.001210601 -0.001955478 -0.002529811 -0.001004997 0.000787532 0.009850061 0.001286918 -0.005687700 0.003774885 0.002734756 -0.015045663 -0.010956984 -0.002076159 0.012867918 0.023760195 -0.003323648 0.009406581 -0.030385143 0.017791849 0.000776130 -0.012622369 -0.002902841 -0.002246650 0.025962264 -0.010545845 -0.048341374 -0.011977426 -0.029361148 -0.006328797 0.000001316 -0.005502171 -0.005486660 -0.002689569 0.004293798 0.006900278 0.000174940 0.003837539 -0.006114402 -0.000017773 -0.005548093 0.005820078 0.002164708 -0.005022170 0.006216530 0.001308589 0.004107108 -0.005837960 -0.003895172 0.004990576 -0.002040468 0.005216553 0.005554983 -0.001771969 -0.008517573 -0.003598486 -0.000035504 0.006619086 -0.002429296 0.002042497 -0.006596974 -0.003593238 0.005501249 0.000690009 0.004259735 -0.004824858 -0.001792735 0.004342117 0.006605224 0.000434173 0.003500454 0.001182897 -0.004539551 -0.004792692 -0.000329586 0.006857592 -0.003365894 0.002141397 -0.004024476 -0.004647624 -0.006502432 -0.003974696 0.002167599 -0.002972302 0.005968393 -0.002651958 0.004389628 -0.005359841 0.005311814 -0.004322717 0.006139128 -0.004890624 0.003181578 0.008682060 0.003423158 -0.001717632 -0.002095642 0.006361437 -0.006658191 -0.006786067 -0.002051170 -0.000505671 0.005071676 -0.004900013 0.010460495 0.003623875 0.004895256 0.050199679 0.010484473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -736.643542391093 -736.643552088097 -0.000009697003 -736.643552091883 -0.000000003787 -736.643552118646 -0.000000026762 -736.643552134148 -0.000000015502 -736.643552137090 -0.000000002942 -736.643552137159 -0.000000000069 -736.643552137178 -0.000000000019 -736.643552137188 -0.000000000010 -736.643552137 9 7.327038014582e+02 -4.064800872748e+03 1.419859400940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 402653184 MDV= 96116152 LenX= 96116152 LenY= 96066427 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796907 -18.753023 -10.027024 -9.940854 -9.918413 -9.912753 -9.912330 -9.908799 -9.904403 -9.897882 -9.888668 -9.888074 -9.886694 -9.886109 -9.885164 -9.877331 -9.876874 -0.999961 -0.918867 -0.764673 -0.744217 -0.725404 -0.696627 -0.668934 -0.651955 -0.622218 -0.607906 -0.603318 -0.582716 -0.545523 -0.525295 -0.489155 -0.482477 -0.478040 -0.446118 -0.426070 -0.418230 -0.405373 -0.403782 -0.394604 -0.393803 -0.387881 -0.377534 -0.370067 -0.368827 -0.359610 -0.354054 -0.348769 -0.334146 -0.330693 -0.327490 -0.326138 -0.320226 -0.312872 -0.312195 -0.298822 -0.295907 -0.285728 -0.278437 -0.273666 -0.270580 -0.266143 -0.262010 -0.256890 -0.220763 -0.210627 -0.098527 -0.008990 0.042787 0.051931 0.072088 0.078235 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2.766092 2.656280 2.642861 2.690910 2.689982 2.645001 2.685927 2.600469 2.718444 2.603047 2.673691 2.665901 2.711268 2.675032 2.642427 2.717479 2.707882 2.764048 2.805681 2.795549 2.738538 2.781509 2.924722 2.846387 4.792935 5.166795 57.409491 57.410068 57.411904 57.407933 57.404164 57.408548 57.397370 57.393358 57.396637 57.395989 57.381846 57.378204 57.375772 57.395342 57.392770 105.855052 105.842378 7.327038014582D+02 PT4265S 2017-07-29T11:00:14.000+02:00 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 36 37 38 39 40 41 42 43 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.402419 -0.225074 -0.031134 -0.395399 -0.419153 -0.421508 -0.035418 -0.534029 -0.758922 -0.731004 -0.733732 -0.144480 -0.345915 0.487849 -0.841503 -0.480536 0.128950 0.205319 0.191300 0.209945 0.215785 0.225667 0.207993 0.197840 0.210051 0.206376 0.224522 0.215426 0.221217 0.221051 0.218721 0.212706 0.214023 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79691 -18.75302 -10.02702 -9.94085 -9.91841 -9.91275 -9.91233 -9.90880 -9.90440 -9.89788 -9.88867 -9.88807 -9.88669 -9.88611 -9.88516 -9.87733 -9.87687 -0.99996 -0.91887 -0.76467 -0.74422 -0.72540 -0.69663 -0.66893 -0.65195 -0.62222 -0.60791 -0.60332 -0.58272 -0.54552 -0.52529 -0.48915 -0.48248 -0.47804 -0.44612 -0.42607 -0.41823 -0.40537 -0.40378 -0.39460 -0.39380 -0.38788 -0.37753 -0.37007 -0.36883 -0.35961 -0.35405 -0.34877 -0.33415 -0.33069 -0.32749 -0.32614 -0.32023 -0.31287 -0.31220 -0.29882 -0.29591 -0.28573 -0.27844 -0.27367 -0.27058 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0.02473 0.00952 -0.00010 0.01255 0.00794 -0.01282 -0.01323 -0.00198 0.01495 -0.05267 -0.01421 -0.01298 0.00161 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13239 0.85936 0.95430 0.89703 1.11835 1.08489 1.23365 0.34529 0.32977 0.48227 1.13253 0.85918 0.97453 0.85698 1.13452 1.20146 1.04011 0.33330 0.41379 0.32387 1.17438 0.81413 0.72400 0.56666 0.87177 0.85913 0.86241 0.10509 0.01287 0.04172 1.17431 0.81417 0.72192 0.64264 0.91500 0.86107 0.87652 0.17731 0.05202 0.14208 1.17428 0.81421 0.72209 0.62647 0.91079 0.86626 0.88266 0.19828 0.06858 0.14883 1.17433 0.81419 0.72316 0.63645 0.90925 0.86101 0.87525 0.19493 0.05223 0.15383 1.17437 0.81417 0.72360 0.56268 0.84966 0.86893 0.87780 0.00921 0.08041 0.07001 1.17428 0.81416 0.72254 0.68031 0.85686 0.92875 0.88570 0.08580 0.21155 0.15533 1.17426 0.81430 0.72397 0.70308 0.91761 0.88140 0.90403 0.24519 0.17240 0.20975 1.17427 0.81434 0.72529 0.69270 0.88759 0.90722 0.90432 0.17498 0.21988 0.21415 1.17427 0.81434 0.72533 0.69256 0.88506 0.91542 0.89880 0.17595 0.23171 0.20392 1.17448 0.81397 0.75882 0.51366 0.87325 0.89347 0.79822 0.04874 0.08986 0.17911 1.17442 0.81396 0.75547 0.54593 0.87688 0.90248 0.82876 0.10832 0.11735 0.20296 1.17454 0.81393 0.77076 0.37158 0.86962 0.88302 0.77862 -0.04765 -0.09409 0.01281 1.17415 0.81428 0.72009 0.75473 0.94943 0.89851 0.89888 0.24912 0.20055 0.18421 1.17433 0.81407 0.74835 0.56925 0.86624 0.90996 0.85298 0.14285 0.11731 0.23903 1.17467 0.81391 0.80449 0.25409 0.88702 0.77249 0.77397 0.13945 0.09763 0.13399 0.51665 0.28481 0.51367 0.30085 0.51276 0.28300 0.51506 0.28086 0.51752 0.26962 0.51397 0.28911 0.51436 0.29475 0.51764 0.28439 0.50878 0.28587 0.51495 0.26556 0.51115 0.27519 0.51209 0.27279 0.51081 0.26915 0.51118 0.27320 0.51177 0.28176 0.51118 0.27708 0.51193 0.27574 0.51151 0.27685 0.51119 0.27750 0.51761 0.23535 0.51457 0.26291 0.50295 0.19389 0.50658 0.26697 0.50604 0.26430 0.51051 0.24509 0.47498 0.15076 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 36 37 38 39 40 41 42 43 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.437302 -0.270284 -0.032152 -0.377029 -0.412448 -0.394628 -0.030833 -0.515268 -0.745975 -0.714733 -0.717360 -0.143566 -0.326509 0.466866 -0.843949 -0.434371 0.148298 0.198538 0.185478 0.204240 0.204078 0.212865 0.196917 0.190896 0.197978 0.205347 0.219482 0.213669 0.215118 0.220042 0.215617 0.206465 0.211737 0.212334 0.211640 0.211302 0.247047 0.222519 0.303162 0.226454 0.229655 0.244407 0.374259 0.00000 -1.19176301e+00 -4.37358288e-01 -2.35665687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0292 -1.1117 -0.5990 3.2818 -116.7989 -100.5191 -108.5960 3.8100 -2.8798 0.6452 -8.1609 8.1189 0.0420 3.8100 -2.8798 0.6452 0.5389 3.1132 7.9117 34.6637 35.4716 -16.5068 4.0115 -0.6542 6.4676 -1.1872 -6634.3919 -2812.5917 -482.5072 417.6484 -171.7462 134.0827 76.7657 27.9791 47.0159 -1367.2105 -1220.1560 -563.6861 23.0658 35.2241 25.9276 0 -736.6435521 3.13E-9 1.414E-5 -6.0674223,6.0361994,0.0312229,2.8326139,-2.141069,0.4797044 C01 [X(C15H26O2)] -1.191763 -0.4373583 -0.2356657 @ -0.000013472 -0.000011977 0.000002051 -0.000041295 0.000003383 -0.000029360 -0.000004505 0.000001193 0.000005404 0.000003301 -0.000001996 0.000008619 0.000000370 0.000013861 -0.000008547 -0.000004053 -0.000004669 -0.000006685 0.000002731 0.000002158 -0.000014082 0.000008455 0.000006741 -0.000012231 -0.000001333 0.000007393 0.000005520 0.000001341 -0.000000814 0.000000101 0.000010147 -0.000000830 -0.000004339 -0.000002134 -0.000008387 0.000001019 0.000028453 0.000012364 0.000023268 -0.000016199 0.000026206 -0.000013721 -0.000004287 0.000012205 0.000042783 -0.000037907 -0.000055704 0.000002755 0.000080228 0.000010430 0.000054723 -0.000003989 -0.000002169 -0.000005839 -0.000009217 0.000001243 0.000001180 0.000004090 0.000004960 0.000002042 -0.000008611 -0.000002104 -0.000005549 0.000003180 -0.000001537 -0.000004797 0.000005352 0.000002759 0.000001695 -0.000009180 0.000002298 -0.000001689 -0.000000550 0.000000651 0.000001672 -0.000003844 -0.000013151 0.000008095 0.000003563 0.000001948 -0.000001336 -0.000000917 -0.000004424 -0.000001850 0.000006752 0.000005272 0.000005087 -0.000008348 -0.000000229 0.000005095 0.000004335 0.000000817 -0.000000180 0.000002554 -0.000007730 -0.000009833 0.000000185 0.000008455 -0.000009011 0.000003037 -0.000007637 -0.000008893 -0.000005708 -0.000002113 -0.000004818 -0.000003667 0.000007053 -0.000011014 0.000005963 -0.000013261 0.000003571 -0.000005512 0.000003697 -0.000007607 0.000011647 0.000002349 -0.000004941 -0.000010930 0.000000675 -0.000006885 0.000007637 -0.000014676 0.000001823 0.000004593 0.000015385 -0.000003975 -0.000002254 -0.000000087 0.000000680 212.15929999999992 AuxInfo=1/0/N:10,11,9,15,5,12,6,4,8,13,16,7,3,14,17,1,2/E:(1,2)/CRV:6.3,10.3,11.3,14.3,15.3,17.1/rA:43OO1CCCCCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000103723 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:10,11,9,15,5,12,6,4,8,13,16,7,3,14,17,1,2/E:(1,2)/CRV:6.3,10.3,11.3,14.3,15.3,17.1/rA:43OO1CCCCCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23566.inp" -scrdir="/scratch/" chk=000103723-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 000103723 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000381 0.000056 0.081429 0.026210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.221699e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1175.5941517087 222 512 222 66 66 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 43 43 43 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 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:10,11,9,15,5,12,6,4,8,13,16,7,3,14,17,1,2/E:(1,2)/CRV:6.3,10.3,11.3,14.3,15.3,17.1/rA:43OO1CCCCCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322247 0.000000 8.336093 7.987323 0.000000 8.017469 7.790735 1.551931 0.000000 7.813585 8.036138 2.611100 1.546052 0.000000 8.071905 8.393375 3.973456 2.566852 1.547078 0.000000 8.253451 8.971454 5.238780 3.989339 2.630719 1.556340 0.000000 7.273429 7.039127 1.566544 2.597130 3.165202 4.620614 5.651092 0.000000 9.066216 8.328962 1.548146 2.552613 3.957642 5.105559 6.517222 2.578395 0.000000 7.055280 8.075120 5.665792 4.581787 3.194264 2.579348 1.548445 5.654354 7.038091 0.000000 9.439331 10.245749 5.599788 4.599278 3.172720 2.578743 1.548391 6.079281 6.940603 2.551550 0.000000 6.081383 5.598647 2.588399 3.135128 3.802105 4.995711 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3.242414 2.312280 3.258401 3.924416 3.094459 5.894694 4.133606 7.357692 6.868993 7.099489 1.788775 0.000000 7.489239 8.740007 6.719581 5.661105 4.230983 3.537408 2.199809 6.667110 8.117252 1.106062 2.812928 6.868648 6.299416 6.990079 8.253166 6.724073 7.672030 6.839413 6.164246 5.777901 4.499798 3.876064 3.774146 4.353524 2.478312 7.633403 5.889974 8.916778 8.282305 8.433673 1.788709 1.782735 0.000000 9.283626 10.103613 5.109709 4.378045 2.921897 2.904257 2.205972 5.449404 6.537599 2.814452 1.106033 6.315916 6.356054 7.546008 8.665816 7.804173 9.092910 4.748744 4.660614 5.087841 2.346429 3.106923 3.909337 3.278889 3.094477 6.210155 4.681128 7.213526 7.092215 6.651750 3.831659 2.621484 3.175115 0.000000 10.316733 10.960869 5.676879 4.660989 3.450820 2.795989 2.205355 6.412996 6.880056 3.521798 1.106474 7.228848 7.392360 8.495775 9.446634 8.834327 10.054007 5.342872 4.538681 5.348285 3.009547 4.065514 3.796816 2.579400 2.529736 7.228349 5.871347 7.692779 7.394193 6.728260 4.381074 3.832281 3.829945 1.788518 0.000000 9.817384 10.823550 6.659861 5.674451 4.212081 3.537669 2.200075 7.036170 8.028921 2.808640 1.106096 7.717337 7.581752 8.593818 9.741812 8.659184 9.799660 6.402129 5.831082 6.212679 3.906113 4.396360 4.355121 3.791775 2.483561 7.879834 6.284782 8.803119 8.474769 8.068029 3.829005 3.161875 2.616896 1.783432 1.789119 0.000000 6.465236 5.576440 2.919824 3.533557 4.520735 5.625673 6.828388 2.227272 2.910278 6.724716 7.631398 1.099375 2.131784 2.770935 2.654338 4.129292 5.280332 3.915261 4.338047 3.050887 5.162490 4.218574 5.357805 6.161947 7.595155 2.579954 3.118514 3.118786 2.378943 3.947804 6.402779 6.222886 7.779202 7.210296 7.966296 8.592184 0.000000 4.676720 5.006944 3.952788 4.000096 3.834871 4.796376 5.353141 2.760260 5.007185 4.633112 6.156234 2.124558 1.100752 2.189554 3.548125 2.598435 4.062846 4.608056 5.103124 3.703379 4.465721 2.868349 4.629268 5.754440 6.225054 3.490818 2.405171 5.379418 4.892789 5.940118 4.351959 3.906461 5.498845 5.665662 6.872884 6.858324 3.099308 0.000000 4.077589 2.203308 6.421706 6.423450 7.037465 7.604304 8.514862 5.603938 6.475055 7.934307 9.719027 4.094484 3.500108 2.172321 1.098679 2.685830 2.664841 7.464943 7.219826 5.503626 7.960707 6.460618 6.885438 8.335607 9.028105 6.052293 6.064208 6.772049 5.638463 7.370128 7.164506 7.634028 8.806207 9.515058 10.272806 10.480414 3.742334 4.355914 0.000000 5.229795 3.771181 4.908125 4.869570 5.716282 6.323070 7.447275 4.394995 4.831533 7.156931 8.605522 2.963641 2.855241 2.165397 1.106443 3.284064 3.878075 5.999195 5.566299 3.923950 6.641018 5.348169 5.646206 6.919243 7.970685 4.941903 5.034298 5.254506 3.934047 5.654579 6.482319 6.904292 8.146945 8.426669 9.018107 9.475104 2.412136 3.878273 1.794287 0.000000 5.206509 3.747047 5.350537 5.753645 6.539215 7.427111 8.463234 4.418196 5.272922 8.022775 9.465400 2.992226 2.868145 2.164047 1.106558 3.270582 3.855962 6.332541 6.576337 5.023819 7.307630 6.007271 6.916548 8.100720 9.137315 4.620410 5.041204 5.348088 4.540290 6.262764 7.454821 7.548953 8.977878 9.098848 9.950852 10.316677 2.452249 3.882913 1.793191 1.778875 0.000000 2.414342 3.360860 6.103895 5.890580 5.627911 6.143701 6.426959 4.986849 7.005323 5.330257 7.470174 3.981849 2.613495 2.141742 3.538309 1.095995 2.159195 6.847322 6.929078 5.317101 6.398892 4.642728 5.683496 7.182477 7.074800 5.656290 4.691739 7.414295 6.649951 7.927627 4.704243 4.825650 5.954007 7.169148 8.320317 7.968365 4.624245 2.291163 3.775481 4.185597 4.174544 0.000000 0.995231 2.364211 9.227714 8.888766 8.729477 8.923604 9.102347 8.186916 9.884958 7.906707 10.330346 6.938274 5.651890 4.475244 5.040890 3.216635 1.967633 10.086572 9.822072 8.094526 9.612005 7.834498 8.210974 9.917223 9.473184 8.795632 8.041762 10.297829 9.286028 10.784499 7.038307 7.683310 8.299211 10.218116 11.201931 10.685278 7.232403 5.641297 4.442071 5.778203 5.752456 3.399868 0.000000 C15H26O2 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 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:10,11,9,15,5,12,6,4,8,13,16,7,3,14,17,1,2/E:(1,2)/CRV:6.3,10.3,11.3,14.3,15.3,17.1/rA:43OO1CCCCCCCCCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4584573 0.1960015 0.1467804 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= 11935 NPrTT= 59088 LenC2= 10397 LenP2D= 32471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.58D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 216 216 216 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -736.161999454624 -736.331708810756 -0.169709356132 -736.468315151903 -0.136606341147 -735.163588832618 1.304726319285 -736.497259945632 -1.333671113014 -736.639260212889 -0.142000267257 -736.641931939521 -0.002671726632 -736.643202769760 -0.001270830240 -736.643272881822 -0.000070112061 -736.643479368350 -0.000206486528 -736.643473190648 0.000006177702 -736.643480562043 -0.000007371395 -736.643480575633 -0.000000013590 -736.643480732399 -0.000000156766 -736.643480737758 -0.000000005360 -736.643480738438 -0.000000000679 -736.643480738544 -0.000000000106 -736.643480738577 -0.000000000033 -736.643480739 18 7.327041138199e+02 -4.064801290420e+03 1.419859544153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082081. IVT= 169528 IEndB= 169528 NGot= 402653184 MDV= 96115776 LenX= 96115776 LenY= 96066051 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= 24753 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311925001. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 4.46D+02 1.80D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.42D+02 2.63D+00. 129 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 4.22D-01 7.18D-02. 129 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.03D-04 1.44D-03. 56 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.36D-08 1.10D-05. 5 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.13D-12 1.36D-07. 1 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 3.57D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 578 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.940 46.180 204.941 -13.367 6.703 130.301 373.348 121.993 377.039 -35.823 16.993 228.375 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2908.600S 2017-07-29T11:12:42.000+02:00 -18.79691 -18.75302 -10.02702 -9.94086 -9.91840 -9.91276 -9.91232 -9.90880 -9.90440 -9.89788 -9.88867 -9.88807 -9.88669 -9.88610 -9.88516 -9.87733 -9.87687 -0.99996 -0.91887 -0.76467 -0.74422 -0.72540 -0.69663 -0.66893 -0.65196 -0.62222 -0.60791 -0.60331 -0.58272 -0.54552 -0.52529 -0.48915 -0.48248 -0.47804 -0.44612 -0.42606 -0.41823 -0.40537 -0.40378 -0.39460 -0.39380 -0.38788 -0.37753 -0.37007 -0.36883 -0.35961 -0.35405 -0.34877 -0.33415 -0.33069 -0.32749 -0.32614 -0.32023 -0.31287 -0.31220 -0.29882 -0.29591 -0.28573 -0.27844 -0.27367 -0.27058 -0.26614 -0.26201 -0.25689 -0.22076 -0.21062 -0.09853 -0.00899 0.04279 0.05193 0.07209 0.07824 0.08111 0.09175 0.10050 0.10570 0.11458 0.11831 0.12109 0.12980 0.13510 0.13637 0.14131 0.14328 0.14632 0.15305 0.15518 0.15668 0.16036 0.16432 0.16771 0.17203 0.18170 0.18267 0.18896 0.19205 0.19662 0.20170 0.20797 0.20974 0.21848 0.22049 0.22759 0.23541 0.24486 0.24607 0.25175 0.25542 0.25987 0.26745 0.27939 0.28252 0.28617 0.29143 0.30642 0.30979 0.31849 0.32307 0.32551 0.32960 0.33287 0.33838 0.35095 0.35554 0.35992 0.36623 0.37218 0.37909 0.39613 0.40578 0.40851 0.40997 0.42318 0.42782 0.44093 0.44740 0.45544 0.46194 0.46998 0.47215 0.48079 0.48245 0.49976 0.50614 0.52251 0.53409 0.54298 0.55082 0.56239 0.57479 0.59736 0.60514 0.60915 0.62686 0.65349 0.67738 0.71513 0.74099 0.76870 0.78127 0.78482 0.79724 0.84359 0.86897 0.87870 0.88091 0.90436 0.92213 0.93239 0.94401 0.95395 0.96814 0.99293 1.00858 1.02032 1.03577 1.03817 1.04810 1.06188 1.06364 1.07451 1.08959 1.09213 1.09570 1.11545 1.13197 1.13522 1.15236 1.17974 1.18520 1.21234 1.21397 1.24095 1.25292 1.26662 1.29867 1.31222 1.33371 1.35696 1.37688 1.41201 1.42936 1.49968 1.57569 1.71694 22.32363 22.46464 22.48809 22.52688 22.56007 22.60573 22.63353 22.63708 22.64175 22.66238 22.67652 22.68620 22.69465 22.71475 22.76554 41.46282 41.54599 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 36 37 38 39 40 41 42 43 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.437297 -0.270289 -0.032122 -0.376861 -0.412460 -0.394579 -0.030694 -0.515469 -0.745932 -0.714798 -0.717397 -0.143479 -0.326439 0.466868 -0.843961 -0.434395 0.148303 0.198537 0.185456 0.204167 0.204056 0.212845 0.196898 0.190867 0.197950 0.205367 0.219521 0.213642 0.215101 0.220033 0.215625 0.206459 0.211738 0.212330 0.211639 0.211300 0.247026 0.222483 0.303171 0.226460 0.229664 0.244409 0.374255 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.063042 -0.270289 0.166415 0.012762 0.004442 -0.006814 0.167255 -0.090581 -0.097156 -0.080976 -0.082128 0.103547 -0.103955 0.466868 -0.084666 -0.189985 0.148303 0.00000 1.17913340e+00 4.56978973e-01 -2.60612353e-01 2.24939674e+02 4.61797494e+01 2.04941330e+02 -1.33672490e+01 6.70328045e+00 1.30300530e+02 -7.9265 -3.6252 -0.0005 -0.0001 0.0004 4.8976 9.5021 18.0375 33.1204 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3228 17.8154 32.8537 56.0995 63.7522 76.8521 83.3793 96.5436 101.0658 129.5813 145.0258 151.7228 204.9318 209.2192 217.3440 231.9343 232.8643 242.6268 247.4732 294.8755 332.6616 350.6505 353.2668 359.8970 388.9208 417.1412 431.3182 501.3089 541.4181 554.2607 583.5970 589.0759 660.2218 700.2802 731.7116 770.0274 802.2755 810.7288 831.8236 848.8678 887.0028 909.0357 916.2882 931.6522 937.3164 949.7949 958.7545 976.2675 979.1131 990.2352 1013.3644 1019.2026 1041.5166 1046.2671 1057.2473 1066.3854 1092.7534 1115.7698 1139.0679 1162.7879 1184.4469 1191.8613 1213.0849 1220.0497 1242.8519 1249.6648 1278.9426 1284.8089 1292.0872 1298.0083 1305.6846 1320.4383 1329.4304 1337.0196 1346.6119 1353.7416 1359.6502 1378.1338 1382.2367 1387.8927 1395.3829 1401.7514 1454.5509 1458.3717 1461.2281 1465.0250 1465.2663 1473.4532 1476.0479 1477.8278 1484.1264 1484.8054 1489.4054 1491.3420 1612.4869 1622.9096 1647.8402 2943.7387 2947.1128 2955.8524 2961.1603 2963.2662 2969.5366 2970.1677 2971.5529 2974.6308 2980.4262 2995.1226 3006.3881 3033.4234 3040.8202 3054.5662 3063.2070 3064.4088 3064.6724 3068.3508 3069.0037 3070.9818 3081.7650 3104.6659 3125.4131 3142.6792 3524.6136 4.7105 3.7782 2.8342 4.2365 3.7773 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