Gaussian 09 GINC-KIMIK2070 CBGUSER 000182276 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:17,18,11,14,13,7,12,15,10,8,6,5,9,16,4,3,2,1/CRV:2.3,7.3,8.3,10.3,14.3,16.1/rA:36OOO1CCCCC3CCCC3CCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s6;s5s7;s2s5;s9;s4;s8;s10;s12s13;s10;s2s3s15;s12;s15;s5;s6;s7;s7;s9;s10;s11;s11;s11;s13;s13;s14;s14;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19480.inp" -scrdir="/scratch/" chk=000182276.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182276 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 16 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 15.9949146 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 0 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 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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 17 17 17 18 18 4 6 9 16 16 5 6 11 8 9 19 7 20 8 21 22 12 10 23 13 15 24 25 26 27 14 17 14 28 29 30 31 16 18 32 33 34 35 36 1.4711 1.4714 1.468 1.3912 1.2009 1.5405 1.5153 1.4904 1.521 1.5309 1.1227 1.5151 1.0823 1.5177 1.1077 1.1082 1.3424 1.5578 1.1128 1.5338 1.5086 1.121 1.1019 1.1012 1.0972 1.5033 1.5042 1.5306 1.1098 1.1103 1.1137 1.114 1.4985 1.3288 1.0962 1.0999 1.0992 1.0821 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 1 1 5 5 6 4 4 4 8 8 9 1 1 4 4 7 6 6 6 8 8 21 5 5 7 2 2 2 5 5 10 9 9 9 13 13 15 4 4 4 25 25 26 8 8 14 10 10 10 14 14 28 12 12 12 13 13 30 10 10 16 2 2 3 12 12 12 32 32 33 15 15 35 2 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 16 5 11 6 11 11 8 9 19 9 19 19 7 20 7 20 20 8 21 22 21 22 22 7 12 12 5 10 23 10 23 23 13 15 24 15 24 24 25 26 27 26 27 27 14 17 17 14 28 29 28 29 29 13 30 31 30 31 31 16 18 18 3 15 15 32 33 34 33 34 34 35 36 36 111.3626 110.9775 115.4795 108.6091 121.7156 124.578 105.3709 111.9946 107.8821 114.0689 108.5331 108.7598 112.9907 114.6059 108.9453 125.6274 120.2766 106.347 110.7519 110.8534 110.8166 110.928 107.1935 110.6801 126.8764 122.4232 108.3234 106.7402 103.2539 116.0525 110.9885 110.5728 114.084 104.3362 107.9169 114.113 107.6513 108.4823 110.9181 111.0907 112.2366 107.3865 108.5306 106.4501 127.037 120.0452 112.9175 114.8804 109.45 108.5651 109.8369 108.2576 105.4104 117.8739 108.0043 107.9227 108.1183 108.7841 105.4593 108.1179 128.2602 123.6067 118.9362 109.1671 131.8718 113.2219 111.0343 111.3118 106.7546 106.8014 107.3984 123.4966 122.6211 113.8821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 16 16 16 9 9 1 1 1 6 6 6 11 11 11 5 5 11 11 1 1 1 5 5 5 6 6 6 4 4 9 9 19 19 4 4 4 8 8 8 19 19 19 1 1 1 4 4 4 20 20 20 6 6 21 21 22 22 5 5 7 7 2 2 2 5 5 5 23 23 23 9 9 9 15 15 15 24 24 24 9 9 13 13 24 24 8 8 8 17 17 17 8 8 8 14 14 14 10 10 10 28 28 28 29 29 29 10 10 18 18 10 10 16 16 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 9 9 9 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 5 10 23 3 15 8 9 19 8 9 19 8 9 19 7 20 7 20 25 26 27 25 26 27 25 26 27 7 12 7 12 7 12 2 10 23 2 10 23 2 10 23 8 21 22 8 21 22 8 21 22 5 12 5 12 5 12 14 17 14 17 13 15 24 13 15 24 13 15 24 14 28 29 14 28 29 14 28 29 16 18 16 18 16 18 13 30 31 13 30 31 32 33 34 32 33 34 12 30 31 12 30 31 12 30 31 2 3 2 3 35 36 35 36 -120.4941 5.1493 121.7542 176.14 -5.4625 64.429 -171.0158 -51.361 1.3464 125.9017 -114.4435 -154.4431 -29.8879 89.767 -2.1985 -156.5943 152.7335 -1.6623 -150.6848 -31.3255 87.725 69.7907 -170.85 -51.7995 -82.0431 37.3163 156.3667 -0.0192 -178.3983 -123.262 58.3589 115.3231 -63.056 -62.7843 177.24 49.9044 56.7874 -63.1883 169.476 178.0767 58.101 -69.2346 -61.3853 178.1385 59.283 2.1319 -118.3443 122.8002 158.1316 37.6554 -81.2002 -1.2991 177.1649 119.1353 -62.4007 -121.9193 56.5446 -1.0257 179.1759 -179.2291 0.9725 -127.8941 -2.7166 112.5296 -7.0659 118.1116 -126.6422 120.4758 -114.3467 0.8994 76.9671 -47.1215 -161.6967 -42.8491 -166.9376 78.4871 -163.307 72.6045 -41.9708 -0.3583 178.2477 124.8007 -56.5932 -115.2067 63.3993 -0.9833 121.823 -124.6184 178.8273 -58.3664 55.1922 -178.7296 61.1994 -58.3977 1.4451 -118.6259 121.777 -59.2906 177.9609 63.9114 64.5932 -58.1553 -172.2048 179.2057 56.4571 -57.5924 3.5253 -178.3581 -175.1605 2.9561 0.8829 -179.2298 179.2921 -0.8206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9815 LenP2D= 32947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.21D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00174 0.00367 0.00611 0.00775 0.00833 0.00997 0.01185 0.01312 0.01481 0.01702 0.01940 0.02085 0.02654 0.02976 0.03037 0.03341 0.03777 0.03813 0.03880 0.04194 0.04525 0.04789 0.04848 0.04973 0.05522 0.05801 0.05849 0.06017 0.06090 0.06338 0.06644 0.06949 0.07309 0.07662 0.08198 0.08609 0.08799 0.09255 0.09536 0.10562 0.12701 0.12971 0.14140 0.14784 0.15458 0.15814 0.15968 0.16003 0.16020 0.16026 0.16107 0.16193 0.16330 0.17903 0.18828 0.19633 0.20832 0.22787 0.23773 0.23864 0.24681 0.25051 0.25410 0.26340 0.26687 0.27135 0.27290 0.28346 0.28655 0.29501 0.29757 0.30058 0.30592 0.31183 0.31356 0.31475 0.31559 0.32148 0.32211 0.32257 0.32411 0.32586 0.32656 0.32803 0.32827 0.33023 0.33348 0.33512 0.33569 0.33810 0.33982 0.34052 0.34298 0.35097 0.35365 0.35720 0.36145 0.41268 0.55844 0.59674 0.98863 RFO step: Lambda=-3.96952102D-09. 1 2 0.00038667 0.00000027 0.00000028 0.00000009 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 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 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.88907 2.87865 2.83309 2.67926 2.35156 2.91156 2.82590 2.85303 2.91161 2.91579 2.09382 2.86725 2.06962 2.90236 2.09625 2.08985 2.57524 2.96406 2.08626 2.93332 2.87511 2.09544 2.08820 2.08410 2.09042 2.88529 2.87389 2.93031 2.08999 2.09347 2.10033 2.09751 2.83351 2.56274 2.09327 2.09602 2.08122 2.07002 2.07135 1.92875 1.91357 2.01566 1.89339 2.12817 2.17492 1.83457 1.96431 1.87880 1.97458 1.93803 1.87237 1.95899 1.99515 1.92894 2.13759 2.11650 1.83088 1.91431 1.93471 1.94133 1.96552 1.87740 1.91576 2.19381 2.17337 1.90230 1.85007 1.83879 2.00968 1.91424 1.93954 1.99743 1.80752 1.86882 2.02319 1.87543 1.88357 1.93239 1.91656 1.94499 1.89115 1.89625 1.88095 2.19417 2.12774 1.96099 2.01662 1.89222 1.89488 1.93310 1.87772 1.84091 2.08222 1.90011 1.85636 1.89236 1.88701 1.82965 1.90577 2.25671 2.11953 2.12678 1.89299 2.26305 1.93144 1.93013 1.97321 1.86105 1.88490 1.87866 2.13673 2.08968 2.05675 -1.91341 0.25930 2.31667 3.01309 -0.15517 1.03892 -3.08777 -1.02818 -0.08478 2.07172 -2.15188 -2.80888 -0.65238 1.40721 -0.03709 -2.71660 2.67314 -0.00636 -2.72743 -0.63983 1.44304 1.15798 -3.03761 -0.95474 -1.49742 0.59017 2.67304 0.17624 -2.98837 -1.97368 1.14489 2.20302 -0.96159 -0.99780 -3.07340 1.00700 1.07864 -0.99695 3.08344 -3.06118 1.14641 -1.05638 -1.00649 -3.09300 1.11958 0.14305 -1.94345 2.26913 2.82904 0.74253 -1.32807 -0.19730 2.96699 1.87105 -1.24785 -2.30312 0.86116 -0.01653 -3.13049 3.09877 -0.01519 -2.47046 -0.25166 1.73637 -0.36605 1.85275 -2.44241 1.82371 -2.24068 -0.25265 1.39102 -0.79013 -2.78177 -0.71188 -2.89303 1.39851 -2.81953 1.28251 -0.70914 0.16751 -3.02653 2.37004 -0.82400 -1.80988 1.27927 -0.28388 1.89928 -2.42086 2.83234 -1.26768 0.69536 -2.35149 1.87341 -0.23454 0.81437 -1.24392 2.93131 -0.74007 -2.92694 1.38169 1.41980 -0.76707 -2.74162 -2.85971 1.23661 -0.73795 -0.01631 3.09585 -3.11034 0.00182 0.02456 -3.10854 3.10809 -0.02501 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00004 0.00007 -0.00005 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00004 0.00006 0.00000 -0.00001 -0.00006 0.00008 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00006 -0.00001 0.00001 0.00005 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00011 -0.00013 -0.00004 -0.00001 0.00004 0.00001 0.00000 0.00001 0.00004 0.00003 -0.00004 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00009 -0.00002 0.00007 -0.00004 0.00002 0.00006 0.00001 -0.00002 0.00001 0.00018 0.00017 0.00018 -0.00013 -0.00010 -0.00001 0.00009 0.00006 0.00000 0.00010 0.00008 -0.00005 0.00005 0.00003 -0.00006 -0.00001 -0.00001 0.00003 -0.00029 -0.00029 -0.00030 -0.00024 -0.00024 -0.00025 -0.00030 -0.00029 -0.00030 0.00005 0.00018 -0.00002 0.00011 -0.00002 0.00011 0.00002 0.00005 0.00003 0.00008 0.00011 0.00009 0.00006 0.00009 0.00007 0.00008 0.00013 0.00014 0.00009 0.00014 0.00016 0.00005 0.00011 0.00012 -0.00008 -0.00020 -0.00013 -0.00025 -0.00012 -0.00024 -0.00027 -0.00015 -0.00013 -0.00001 -0.00018 -0.00016 -0.00018 -0.00019 -0.00018 -0.00020 -0.00018 -0.00017 -0.00019 0.00012 0.00015 0.00012 0.00014 0.00017 0.00014 0.00011 0.00014 0.00011 0.00011 0.00007 0.00006 0.00002 0.00011 0.00008 0.00025 0.00032 0.00028 0.00015 0.00022 0.00018 0.00142 0.00154 0.00143 0.00152 0.00164 0.00153 -0.00013 -0.00021 -0.00017 -0.00017 -0.00025 -0.00021 -0.00015 -0.00024 -0.00019 -0.00001 0.00002 0.00003 0.00005 0.00003 -0.00001 -0.00001 -0.00005 2.88905 2.87861 2.83313 2.67921 2.35159 2.91159 2.82589 2.85303 2.91163 2.91575 2.09382 2.86724 2.06963 2.90239 2.09625 2.08984 2.57524 2.96407 2.08625 2.93332 2.87511 2.09544 2.08819 2.08409 2.09042 2.88529 2.87385 2.93029 2.08999 2.09347 2.10032 2.09752 2.83351 2.56274 2.09329 2.09603 2.08120 2.07002 2.07135 1.92874 1.91354 2.01566 1.89338 2.12817 2.17495 1.83457 1.96433 1.87877 1.97465 1.93798 1.87236 1.95901 1.99516 1.92894 2.13760 2.11648 1.83088 1.91429 1.93472 1.94129 1.96557 1.87741 1.91575 2.19375 2.17345 1.90230 1.85005 1.83880 2.00969 1.91424 1.93956 1.99738 1.80752 1.86883 2.02324 1.87545 1.88355 1.93239 1.91656 1.94497 1.89115 1.89627 1.88095 2.19419 2.12785 1.96086 2.01658 1.89220 1.89492 1.93311 1.87772 1.84092 2.08226 1.90014 1.85632 1.89237 1.88699 1.82962 1.90575 2.25672 2.11953 2.12679 1.89301 2.26302 1.93135 1.93011 1.97328 1.86101 1.88492 1.87872 2.13674 2.08966 2.05676 -1.91323 0.25947 2.31685 3.01297 -0.15527 1.03891 -3.08769 -1.02812 -0.08477 2.07182 -2.15180 -2.80893 -0.65234 1.40723 -0.03715 -2.71661 2.67313 -0.00633 -2.72772 -0.64012 1.44274 1.15774 -3.03785 -0.95499 -1.49772 0.58988 2.67274 0.17629 -2.98819 -1.97370 1.14500 2.20300 -0.96148 -0.99778 -3.07335 1.00703 1.07872 -0.99684 3.08354 -3.06113 1.14650 -1.05631 -1.00642 -3.09287 1.11972 0.14314 -1.94331 2.26928 2.82909 0.74264 -1.32795 -0.19738 2.96678 1.87091 -1.24811 -2.30324 0.86092 -0.01680 -3.13064 3.09864 -0.01520 -2.47064 -0.25182 1.73618 -0.36625 1.85257 -2.44261 1.82352 -2.24084 -0.25284 1.39114 -0.78998 -2.78165 -0.71174 -2.89286 1.39865 -2.81942 1.28264 -0.70903 0.16761 -3.02646 2.37010 -0.82398 -1.80977 1.27934 -0.28363 1.89960 -2.42058 2.83249 -1.26746 0.69554 -2.35007 1.87495 -0.23311 0.81589 -1.24228 2.93285 -0.74020 -2.92715 1.38153 1.41963 -0.76732 -2.74183 -2.85987 1.23637 -0.73814 -0.01632 3.09587 -3.11031 0.00187 0.02459 -3.10855 3.10808 -0.02506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.002829 0.000387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.049580e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 17 17 17 18 18 4 6 9 16 16 5 6 11 8 9 19 7 20 8 21 22 12 10 23 13 15 24 25 26 27 14 17 14 28 29 30 31 16 18 32 33 34 35 36 1.5288 1.5233 1.4992 1.4178 1.2444 1.5407 1.4954 1.5098 1.5408 1.543 1.108 1.5173 1.0952 1.5359 1.1093 1.1059 1.3628 1.5685 1.104 1.5522 1.5214 1.1089 1.105 1.1029 1.1062 1.5268 1.5208 1.5507 1.106 1.1078 1.1114 1.11 1.4994 1.3561 1.1077 1.1092 1.1013 1.0954 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 1 1 5 5 6 4 4 4 8 8 9 1 1 4 4 7 6 6 6 8 8 21 5 5 7 2 2 2 5 5 10 9 9 9 13 13 15 4 4 4 25 25 26 8 8 14 10 10 10 14 14 28 12 12 12 13 13 30 10 10 16 2 2 3 12 12 12 32 32 33 15 15 35 2 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 16 5 11 6 11 11 8 9 19 9 19 19 7 20 7 20 20 8 21 22 21 22 22 7 12 12 5 10 23 10 23 23 13 15 24 15 24 24 25 26 27 26 27 27 14 17 17 14 28 29 28 29 29 13 30 31 30 31 31 16 18 18 3 15 15 32 33 34 33 34 34 35 36 36 110.5095 109.6393 115.4887 108.4831 121.9353 124.6139 105.1132 112.5465 107.6475 113.1351 111.0408 107.2789 112.2416 114.3138 110.52 122.475 121.2668 104.9015 109.682 110.851 111.23 112.6159 107.5673 109.765 125.696 124.5248 108.9935 106.0014 105.3549 115.1464 109.6781 111.1275 114.4445 103.5635 107.0758 115.9203 107.454 107.9206 110.7177 109.811 111.4395 108.3547 108.6473 107.7707 125.7167 121.9106 112.3563 115.5436 108.416 108.5685 110.7585 107.5853 105.4762 119.3023 108.868 106.3616 108.4244 108.1178 104.8314 109.1927 129.2997 121.4401 121.8553 108.4601 129.6632 110.6634 110.5884 113.0566 106.6302 107.997 107.6395 122.4256 119.7299 117.8428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 16 16 16 9 9 1 1 1 6 6 6 11 11 11 5 5 11 11 1 1 1 5 5 5 6 6 6 4 4 9 9 19 19 4 4 4 8 8 8 19 19 19 1 1 1 4 4 4 20 20 20 6 6 21 21 22 22 5 5 7 7 2 2 2 5 5 5 23 23 23 9 9 9 15 15 15 24 24 24 9 9 13 13 24 24 8 8 8 17 17 17 8 8 8 14 14 14 10 10 10 28 28 28 29 29 29 10 10 18 18 10 10 16 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 9 9 9 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 5 10 23 3 15 8 9 19 8 9 19 8 9 19 7 20 7 20 25 26 27 25 26 27 25 26 27 7 12 7 12 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 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5.147599 0.000000 5.210283 3.761555 4.904391 4.443741 2.911818 5.221992 4.632652 3.110398 2.623877 1.552245 5.308875 2.655788 0.000000 5.067623 4.238386 4.992183 4.617348 3.153189 4.969114 4.004392 2.572483 3.393905 2.624837 5.810732 1.526831 1.550653 0.000000 5.830808 2.367437 2.485694 4.661502 3.456782 5.156168 4.491417 3.440947 2.427827 1.521440 5.355813 3.276106 2.605551 3.042941 0.000000 5.423110 1.417805 1.244393 4.147333 3.381475 4.454826 3.971836 3.393725 2.397340 2.462314 4.711412 3.695345 3.747046 4.026903 1.499426 0.000000 4.983832 4.883159 5.022299 4.929105 3.982599 4.484646 3.037288 2.522091 4.657997 4.451150 6.377701 1.520797 3.953965 2.531887 4.214466 4.535953 0.000000 7.018129 3.648411 3.007661 5.944036 4.684229 6.307806 5.436316 4.406981 3.762742 2.601458 6.705168 3.877832 3.227513 3.412186 1.356142 2.491729 4.456253 0.000000 2.707832 3.418834 5.397143 2.153275 1.108001 3.208767 3.311585 2.197148 2.150350 2.888364 3.077777 2.908208 2.710448 3.107089 4.043444 4.274315 4.357501 5.189311 0.000000 2.212185 4.088535 5.351475 2.279125 3.473269 1.095198 2.286165 3.446330 4.402329 5.746676 2.958269 4.725244 6.257749 6.013126 5.934140 5.020588 5.320619 7.077213 4.237923 0.000000 3.479848 3.349834 3.745567 3.154392 3.178540 2.160186 1.109288 2.196196 3.851033 4.625507 4.368288 2.989400 5.050436 4.414004 4.317920 3.555770 3.195066 5.156847 4.130031 2.564136 0.000000 2.823643 4.600119 5.385384 3.289442 3.359340 2.172479 1.105900 2.210934 4.571142 5.304687 4.713919 2.877703 5.245611 4.366293 5.364368 4.965949 2.918241 6.181058 3.935024 2.761616 1.787197 0.000000 4.184669 2.083982 4.286600 2.793198 2.178712 4.073549 4.414132 3.518476 1.104001 2.219769 2.737494 4.276162 3.254432 4.286736 3.246040 3.170452 5.719240 4.551612 2.480415 4.798029 4.738727 5.404291 0.000000 5.907000 3.004656 4.215738 4.677545 3.441226 5.703971 5.463589 4.178987 2.170536 1.108861 4.998515 4.210553 2.161380 3.521985 2.140693 3.061825 5.528841 2.997504 3.548157 6.560804 5.640199 6.361331 2.307313 0.000000 3.482903 2.747281 4.820270 2.163525 3.011377 3.155889 4.205684 4.175822 2.873590 4.406016 1.105026 5.400538 5.401755 6.011830 4.969337 4.151496 6.619884 6.310554 3.621125 3.340116 4.440533 5.176286 2.470859 4.694713 0.000000 2.672578 4.213167 6.214706 2.150418 3.573090 2.817543 4.257754 4.576809 4.121704 5.675241 1.102856 5.912087 6.337684 6.719559 6.348643 5.581999 7.017800 7.686506 3.962451 2.746738 4.734204 4.957340 3.833300 6.097467 1.790224 0.000000 3.036080 3.872936 6.162960 2.173468 2.943109 3.531762 4.647046 4.353206 3.244795 4.654026 1.106203 5.514691 5.229008 5.933197 5.660139 5.255122 6.864307 7.004497 2.974527 3.955684 5.252809 5.431179 2.643448 4.875855 1.796236 1.784566 0.000000 4.813394 4.136363 5.669590 4.174472 2.749147 5.134497 4.790495 3.294365 2.745396 2.171942 4.941135 3.108642 1.105974 2.200769 3.513549 4.458081 4.506058 4.288390 2.148659 6.190647 5.403267 5.359289 3.107841 2.565281 5.202256 5.944929 4.673241 0.000000 6.299456 4.589824 5.477973 5.524622 4.002972 6.325905 5.691114 4.174444 3.531585 2.175292 6.302537 3.538345 1.107816 2.160968 3.014605 4.379344 4.638293 3.247207 3.736337 7.355110 6.046967 6.269701 4.028097 2.354262 6.333750 7.355670 6.141492 1.761903 0.000000 5.344774 5.235029 6.093491 5.159891 3.767627 5.501521 4.569523 3.205193 4.246954 3.545500 6.384173 2.159652 2.174683 1.111445 4.128386 5.125235 2.876817 4.417425 3.439811 6.572636 5.135259 4.719744 5.032507 4.324256 6.733767 7.243481 6.400953 2.423483 2.549340 0.000000 6.023414 4.643936 4.885455 5.503583 4.056666 5.737884 4.617743 3.327554 4.049344 3.016425 6.682305 2.125559 2.169556 1.109952 2.958658 4.084121 2.580448 2.867920 4.152221 6.724678 4.805230 4.955978 4.986357 3.833558 6.759773 7.602232 6.869270 3.070206 2.356869 1.760361 0.000000 5.582192 5.833006 6.035662 5.692655 4.679591 5.317113 3.936223 3.320791 5.418540 5.053698 7.157810 2.174573 4.239197 2.696567 4.959619 5.490545 1.107713 5.062694 4.827438 6.190672 4.232735 3.637756 6.435477 6.075232 7.489938 7.801108 7.537866 4.712162 4.769871 2.619330 2.682576 0.000000 5.818982 4.918407 4.557384 5.554179 4.559629 5.115528 3.643321 3.171024 4.920009 4.520921 6.924284 2.174723 4.214939 2.887653 3.925960 4.261376 1.109167 3.888537 5.057408 5.874117 3.477041 3.679999 6.018157 5.553985 7.002965 7.608123 7.460394 4.977477 4.754487 3.428873 2.519429 1.777790 0.000000 4.694505 5.154008 5.285365 4.848437 4.226009 4.088562 2.606839 2.688284 5.090353 5.178893 6.325526 2.199471 4.830044 3.497872 4.920748 4.940170 1.101332 5.279750 4.700517 4.781788 2.721354 2.188505 6.127847 6.283797 6.620716 6.811373 6.929871 5.272042 5.617347 3.799884 3.662220 1.787124 1.784241 0.000000 7.576084 4.518722 4.101805 6.581830 5.192344 7.031277 6.122326 4.932908 4.335516 2.918227 7.371341 4.191940 3.111333 3.344773 2.152240 3.504979 4.744239 1.095408 5.495684 7.882322 5.970198 6.782354 5.057888 3.148715 7.059346 8.393158 7.545389 4.182767 2.773663 4.178647 2.649115 5.130852 4.213840 5.699607 0.000000 7.604732 4.063390 2.731071 6.530355 5.408825 6.713541 5.777703 4.982108 4.514042 3.568061 7.286176 4.485117 4.272704 4.261715 2.124831 2.701886 4.792449 1.096110 6.044595 7.370324 5.296317 6.498539 5.320925 3.966426 6.805613 8.203193 7.705412 5.332925 4.326081 5.268871 3.612661 5.464673 4.026849 5.504823 1.876948 0.000000 0.6142957 0.3990654 0.3402251 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= 211 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9837 LenP2D= 32983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.44D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -806.586513301725 -806.707886313483 -0.121373011759 -806.794756792201 -0.086870478717 -806.150980331464 0.643776460736 -806.882254259893 -0.731273928429 -806.932864603748 -0.050610343855 -806.943761574357 -0.010896970609 -806.944150308264 -0.000388733907 -806.944198113854 -0.000047805590 -806.944207452240 -0.000009338386 -806.944288621851 -0.000081169611 -806.944289674743 -0.000001052892 -806.944289415968 0.000000258775 -806.944290280243 -0.000000864276 -806.944290325327 -0.000000045084 -806.944290328231 -0.000000002904 -806.944290328621 -0.000000000390 -806.944290328653 -0.000000000032 -806.944290328669 -0.000000000015 -806.944290329 19 8.038824453345e+02 -4.720474599600e+03 1.690340373048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.58592258e-01 6.49992083e-01 1.29176169e+00 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 8 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 0.027141553 0.014531643 0.025345024 0.010905733 -0.004931043 -0.000306252 -0.030908338 -0.002441310 -0.066280514 -0.008168631 -0.001574415 -0.011733944 0.004762236 -0.003695225 0.012690852 -0.017079452 0.002330616 -0.005611512 0.003200718 0.003517525 -0.006087697 0.009474626 -0.006842153 0.000999419 0.003342993 -0.010557091 0.009602601 -0.003819761 -0.008992190 0.012846130 0.000912984 -0.012676641 -0.003820727 -0.010050268 0.011449664 0.001075214 -0.001722838 0.004767158 0.012826785 -0.005964928 0.005159795 0.004876764 0.022768144 -0.011501334 -0.000994593 0.011146797 0.004674656 0.043374999 0.002562589 0.005420870 -0.006958720 -0.024418310 0.009151107 -0.005275131 -0.000592672 -0.007074300 -0.006805613 0.002661175 -0.007114695 -0.006034425 0.001035184 -0.000594117 -0.001370204 0.001073174 0.000243366 -0.001722479 0.001833533 0.006942445 0.002966496 0.003981006 0.004477747 -0.004908467 -0.002236452 -0.000873241 -0.000149465 0.002012414 0.001885136 -0.001454770 -0.001927525 -0.000939261 0.006006535 -0.003212087 -0.000134533 -0.000583639 0.000646147 0.000014915 -0.001170015 -0.001236488 -0.000595420 -0.001304577 0.001805287 0.001223763 0.001848521 -0.004443896 0.002006817 0.002866914 0.000799947 -0.000267851 -0.005377149 0.005218225 0.002171186 -0.001258616 -0.001512247 0.003109636 0.010439678 0.000009428 -0.002273225 -0.008557425 0.066280514 0.011115521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.959454483866 -806.959459412524 -0.000004928659 -806.959459328550 0.000000083974 -806.959459423880 -0.000000095330 -806.959459425644 -0.000000001764 -806.959459426382 -0.000000000738 -806.959459426446 -0.000000000064 -806.959459426475 -0.000000000029 -806.959459426 8 8.030280065659e+02 -4.707410732365e+03 1.684348762727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 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 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 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0.39792 0.70927 -0.07017 -0.06569 -0.00409 -0.06261 0.03404 0.06420 -0.04612 -0.01434 0.03668 -0.02743 -0.03669 0.05492 0.05652 -0.01496 0.04939 0.06984 0.03336 0.01611 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13274 0.85892 0.97554 0.97152 1.07857 1.22305 1.00261 0.34803 0.41870 0.28809 1.13245 0.85920 0.95445 0.90943 1.14657 1.20702 1.04519 0.34118 0.40927 0.23390 1.13254 0.85914 0.97976 0.84654 1.19634 1.12180 1.05547 0.40603 0.39265 0.21558 1.17446 0.81377 0.75801 0.47530 0.77106 0.87025 0.87955 -0.00825 -0.03190 -0.04651 1.17428 0.81389 0.72250 0.64634 0.85919 0.86691 0.92119 -0.02353 0.09663 0.22622 1.17445 0.81394 0.75989 0.58205 0.84620 0.89987 0.80903 0.13243 0.10222 0.08561 1.17424 0.81414 0.72543 0.66472 0.88585 0.89963 0.90563 0.16612 0.17588 0.16356 1.17442 0.81381 0.74648 0.44553 0.84995 0.87925 0.83235 0.08295 -0.04546 -0.06135 1.17450 0.81387 0.74092 0.63808 0.89806 0.91834 0.71050 0.02301 0.18778 0.03644 1.17428 0.81399 0.71816 0.64748 0.86291 0.89081 0.88581 0.11005 0.07678 0.01507 1.17418 0.81429 0.72247 0.73310 0.94131 0.87117 0.92679 0.23779 0.16122 0.23899 1.17441 0.81393 0.74428 0.45434 0.84167 0.88145 0.84050 0.06532 -0.02662 0.03315 1.17429 0.81417 0.72329 0.65606 0.92158 0.84795 0.88685 0.19071 0.05544 0.16803 1.17427 0.81414 0.72152 0.66983 0.89897 0.88282 0.89087 0.16161 0.17149 0.09433 1.17442 0.81396 0.75915 0.38912 0.88621 0.82514 0.86918 0.01448 0.11416 -0.19050 1.17463 0.81388 0.80295 0.26696 0.78250 0.77939 0.88380 0.17664 0.18691 0.05757 1.17420 0.81427 0.72266 0.73867 0.92865 0.89240 0.90793 0.26006 0.18243 0.19553 1.17441 0.81414 0.74965 0.67544 0.87120 0.79588 0.94866 0.16999 0.22637 0.28716 0.51067 0.22962 0.51565 0.24412 0.50614 0.26110 0.50869 0.25489 0.52023 0.23015 0.51241 0.25569 0.50656 0.24223 0.50727 0.25202 0.50935 0.27231 0.51558 0.27551 0.51438 0.27043 0.50991 0.27050 0.51237 0.27341 0.50874 0.26762 0.50635 0.25612 0.51343 0.24604 0.51292 0.25781 0.50702 0.23331 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 O 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 -0.297783 -0.238655 -0.205850 0.344262 -0.303621 -0.205703 -0.575205 0.282067 -0.141496 -0.195322 -0.821291 0.177570 -0.438366 -0.479840 0.344684 0.074774 -0.816809 -0.712880 0.259708 0.240233 0.232769 0.236418 0.249620 0.231908 0.251209 0.240712 0.218339 0.208910 0.215193 0.219589 0.214223 0.223634 0.237525 0.240536 0.229271 0.259667 0.00000 -7.58202948e-01 6.61898490e-01 1.39318380e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9272 1.6824 3.5411 4.3685 -112.8599 -102.8075 -108.4631 -8.0408 -13.3262 -7.6099 -4.8164 5.2360 -0.4196 -8.0408 -13.3262 -7.6099 -74.4694 3.2416 34.8425 6.6658 2.8778 -7.6864 15.7879 11.0996 13.8427 6.9829 -2663.6349 -1579.2177 -968.7294 94.7947 -90.8332 149.2547 -32.6631 -53.0961 -54.5820 -663.2424 -574.8415 -427.2177 -20.7543 -18.6619 26.7565 0 -806.9594594 5.202E-9 6.588E-6 -3.5808607,3.8928011,-0.3119403,-5.9781739,-9.9076948,-5.6577644 C01 [X(C15H18O3)] -0.7582029 0.6618985 1.3931838 @ -0.000007281 -0.000001752 -0.000011295 -0.000009363 -0.000001365 -0.000004917 -0.000010893 -0.000005665 -0.000008154 0.000007669 -0.000001834 -0.000009243 -0.000014805 0.000000002 -0.000002015 0.000005068 -0.000000492 0.000005216 -0.000001023 -0.000009587 -0.000005203 -0.000003936 -0.000000436 -0.000010754 0.000012503 0.000007402 0.000014325 -0.000002208 0.000000857 0.000001525 -0.000000258 -0.000002692 0.000002061 0.000011476 0.000004383 0.000001739 0.000006146 0.000009124 0.000004708 0.000004296 -0.000005509 -0.000005072 0.000002531 -0.000003213 0.000002031 0.000006701 -0.000004339 0.000031620 -0.000005405 -0.000005951 -0.000009114 -0.000006754 0.000001715 0.000010716 0.000005451 0.000004919 -0.000002542 -0.000006270 -0.000002277 -0.000008061 -0.000006631 -0.000002666 -0.000001847 -0.000002016 -0.000004649 -0.000012596 0.000003248 0.000004081 0.000005907 0.000003653 0.000004697 0.000008563 -0.000000360 0.000000898 0.000005151 -0.000001587 -0.000000497 -0.000004578 0.000007318 0.000005649 0.000000535 0.000007962 0.000004073 -0.000000521 0.000007359 0.000006315 0.000005128 0.000000535 0.000005384 -0.000005134 -0.000001872 0.000003056 -0.000002477 -0.000001667 -0.000002814 -0.000003973 -0.000006579 -0.000000460 -0.000000960 -0.000003932 -0.000003120 -0.000007170 0.000002388 0.000000398 0.000008461 -0.000001464 -0.000003632 0.000007941 228.1586999999999 AuxInfo=1/0/N:17,18,11,14,13,7,12,15,10,8,6,5,9,16,4,3,2,1/CRV:2.3,7.3,8.3,10.3,14.3,16.1/rA:36OOO1CCCCC3CCCC3CCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s6;s5s7;s2s5;s9;s4;s8;s10;s12s13;s10;s2s3s15;s12;s15;s5;s6;s7;s7;s9;s10;s11;s11;s11;s13;s13;s14;s14;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000182276 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:17,18,11,14,13,7,12,15,10,8,6,5,9,16,4,3,2,1/CRV:2.3,7.3,8.3,10.3,14.3,16.1/rA:36OOO1CCCCC3CCCC3CCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s6;s5s7;s2s5;s9;s4;s8;s10;s12s13;s10;s2s3s15;s12;s15;s5;s6;s7;s7;s9;s10;s11;s11;s11;s13;s13;s14;s14;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20477.inp" -scrdir="/scratch/" chk=000182276-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 000182276 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 16 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 15.9949146 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 0 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 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| 0.000535 0.000115 0.045413 0.016533 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.158035e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1413.0745175350 216 504 216 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 36 36 36 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 0 228.1586999999999 AuxInfo=1/0/N:17,18,11,14,13,7,12,15,10,8,6,5,9,16,4,3,2,1/CRV:2.3,7.3,8.3,10.3,14.3,16.1/rA:36OOO1CCCCC3CCCC3CCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s6;s5s7;s2s5;s9;s4;s8;s10;s12s13;s10;s2s3s15;s12;s15;s5;s6;s7;s7;s9;s10;s11;s11;s11;s13;s13;s14;s14;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.374640 0.000000 6.176264 2.328305 0.000000 1.528829 2.953017 4.962483 0.000000 2.508892 2.476713 4.423453 1.540732 0.000000 1.523313 3.532070 4.990130 1.495401 2.463927 0.000000 2.524350 3.508521 4.452179 2.475693 2.516601 1.517283 0.000000 2.854254 3.011442 4.222130 2.446564 1.540760 2.420653 1.535864 0.000000 3.899259 1.499207 3.576575 2.564699 1.542969 3.574478 3.580506 2.573483 0.000000 5.135229 2.450369 3.679393 3.989196 2.626367 4.842893 4.438981 3.124524 1.568513 0.000000 2.569679 3.317262 5.480682 1.509759 2.667227 2.660928 3.877692 3.869128 3.059594 4.604125 0.000000 4.064619 3.772976 4.498594 3.766393 2.584825 3.732868 2.566804 1.362760 3.255265 3.128067 5.147599 0.000000 5.210283 3.761555 4.904391 4.443741 2.911818 5.221992 4.632652 3.110398 2.623877 1.552245 5.308874 2.655788 0.000000 5.067622 4.238386 4.992183 4.617348 3.153189 4.969114 4.004392 2.572483 3.393905 2.624837 5.810732 1.526831 1.550652 0.000000 5.830808 2.367437 2.485694 4.661502 3.456782 5.156168 4.491417 3.440948 2.427827 1.521440 5.355813 3.276105 2.605551 3.042941 0.000000 5.423109 1.417804 1.244394 4.147333 3.381474 4.454826 3.971836 3.393725 2.397339 2.462314 4.711411 3.695345 3.747045 4.026903 1.499426 0.000000 4.983831 4.883159 5.022299 4.929105 3.982599 4.484646 3.037288 2.522091 4.657997 4.451151 6.377700 1.520796 3.953965 2.531887 4.214466 4.535953 0.000000 7.018129 3.648411 3.007661 5.944036 4.684229 6.307806 5.436316 4.406982 3.762742 2.601458 6.705167 3.877832 3.227512 3.412186 1.356142 2.491729 4.456254 0.000000 2.707833 3.418834 5.397143 2.153275 1.108001 3.208767 3.311586 2.197149 2.150350 2.888364 3.077777 2.908208 2.710448 3.107088 4.043444 4.274315 4.357501 5.189311 0.000000 2.212185 4.088535 5.351474 2.279125 3.473269 1.095198 2.286166 3.446330 4.402329 5.746676 2.958270 4.725244 6.257750 6.013126 5.934140 5.020588 5.320619 7.077213 4.237924 0.000000 3.479848 3.349834 3.745566 3.154392 3.178540 2.160187 1.109288 2.196195 3.851033 4.625507 4.368287 2.989400 5.050435 4.414004 4.317920 3.555770 3.195066 5.156847 4.130031 2.564136 0.000000 2.823642 4.600119 5.385383 3.289442 3.359340 2.172478 1.105900 2.210934 4.571142 5.304688 4.713918 2.877703 5.245611 4.366293 5.364368 4.965949 2.918241 6.181059 3.935024 2.761616 1.787198 0.000000 4.184669 2.083983 4.286601 2.793198 2.178711 4.073549 4.414132 3.518476 1.104000 2.219768 2.737493 4.276162 3.254432 4.286735 3.246040 3.170452 5.719239 4.551612 2.480414 4.798029 4.738727 5.404291 0.000000 5.907000 3.004657 4.215738 4.677545 3.441226 5.703971 5.463589 4.178988 2.170536 1.108861 4.998514 4.210553 2.161380 3.521984 2.140694 3.061825 5.528841 2.997504 3.548156 6.560804 5.640198 6.361331 2.307313 0.000000 3.482903 2.747281 4.820270 2.163525 3.011377 3.155890 4.205684 4.175822 2.873590 4.406016 1.105026 5.400538 5.401755 6.011829 4.969337 4.151495 6.619884 6.310554 3.621126 3.340117 4.440533 5.176286 2.470860 4.694712 0.000000 2.672578 4.213167 6.214706 2.150418 3.573090 2.817544 4.257754 4.576809 4.121704 5.675241 1.102856 5.912087 6.337684 6.719558 6.348643 5.581999 7.017800 7.686506 3.962452 2.746739 4.734204 4.957339 3.833299 6.097466 1.790224 0.000000 3.036081 3.872937 6.162960 2.173468 2.943109 3.531761 4.647046 4.353206 3.244795 4.654026 1.106204 5.514692 5.229008 5.933197 5.660139 5.255122 6.864307 7.004497 2.974528 3.955684 5.252809 5.431178 2.643448 4.875855 1.796236 1.784566 0.000000 4.813394 4.136364 5.669590 4.174472 2.749147 5.134497 4.790496 3.294365 2.745396 2.171942 4.941135 3.108642 1.105974 2.200769 3.513549 4.458081 4.506058 4.288389 2.148659 6.190648 5.403266 5.359289 3.107840 2.565281 5.202256 5.944929 4.673241 0.000000 6.299456 4.589825 5.477973 5.524622 4.002972 6.325906 5.691115 4.174445 3.531585 2.175292 6.302537 3.538345 1.107816 2.160968 3.014605 4.379344 4.638293 3.247207 3.736337 7.355111 6.046967 6.269702 4.028097 2.354263 6.333751 7.355671 6.141492 1.761904 0.000000 5.344774 5.235029 6.093490 5.159891 3.767628 5.501521 4.569524 3.205193 4.246954 3.545500 6.384173 2.159652 2.174683 1.111445 4.128385 5.125235 2.876817 4.417425 3.439810 6.572637 5.135259 4.719744 5.032506 4.324256 6.733767 7.243482 6.400953 2.423483 2.549340 0.000000 6.023414 4.643936 4.885455 5.503583 4.056666 5.737884 4.617743 3.327554 4.049344 3.016425 6.682304 2.125558 2.169556 1.109952 2.958658 4.084121 2.580447 2.867920 4.152221 6.724678 4.805230 4.955978 4.986357 3.833558 6.759773 7.602232 6.869269 3.070206 2.356869 1.760360 0.000000 5.582191 5.833006 6.035662 5.692655 4.679591 5.317113 3.936223 3.320791 5.418540 5.053699 7.157810 2.174573 4.239197 2.696567 4.959619 5.490545 1.107712 5.062694 4.827437 6.190672 4.232735 3.637756 6.435476 6.075232 7.489938 7.801108 7.537866 4.712162 4.769870 2.619330 2.682576 0.000000 5.818983 4.918407 4.557383 5.554180 4.559629 5.115528 3.643321 3.171025 4.920010 4.520922 6.924284 2.174723 4.214939 2.887654 3.925960 4.261377 1.109168 3.888537 5.057409 5.874118 3.477041 3.680000 6.018157 5.553985 7.002965 7.608124 7.460395 4.977477 4.754487 3.428873 2.519429 1.777791 0.000000 4.694505 5.154008 5.285364 4.848436 4.226009 4.088561 2.606839 2.688283 5.090353 5.178893 6.325525 2.199471 4.830044 3.497872 4.920748 4.940170 1.101332 5.279751 4.700516 4.781787 2.721354 2.188505 6.127847 6.283797 6.620716 6.811373 6.929871 5.272042 5.617347 3.799884 3.662221 1.787125 1.784242 0.000000 7.576085 4.518722 4.101806 6.581831 5.192344 7.031277 6.122327 4.932908 4.335516 2.918228 7.371341 4.191939 3.111332 3.344773 2.152240 3.504979 4.744239 1.095408 5.495684 7.882323 5.970198 6.782354 5.057889 3.148716 7.059346 8.393158 7.545389 4.182767 2.773663 4.178646 2.649115 5.130852 4.213839 5.699608 0.000000 7.604732 4.063390 2.731071 6.530354 5.408824 6.713540 5.777702 4.982108 4.514042 3.568061 7.286175 4.485117 4.272703 4.261715 2.124831 2.701886 4.792449 1.096110 6.044595 7.370324 5.296317 6.498539 5.320925 3.966426 6.805612 8.203193 7.705411 5.332925 4.326080 5.268870 3.612661 5.464673 4.026849 5.504823 1.876948 0.000000 C15H18O3 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 0 228.1586999999999 AuxInfo=1/0/N:17,18,11,14,13,7,12,15,10,8,6,5,9,16,4,3,2,1/CRV:2.3,7.3,8.3,10.3,14.3,16.1/rA:36OOO1CCCCC3CCCC3CCC3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1s4;s6;s5s7;s2s5;s9;s4;s8;s10;s12s13;s10;s2s3s15;s12;s15;s5;s6;s7;s7;s9;s10;s11;s11;s11;s13;s13;s14;s14;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6142958 0.3990655 0.3402251 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= 10440 NPrTT= 53082 LenC2= 9837 LenP2D= 32983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.44D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -806.615529793564 -806.724501656974 -0.108971863410 -806.761774366599 -0.037272709625 -806.321294633791 0.440479732809 -806.923790424696 -0.602495790906 -806.953983279304 -0.030192854608 -806.958952377894 -0.004969098590 -806.959195109720 -0.000242731826 -806.959214742987 -0.000019633267 -806.959219746363 -0.000005003376 -806.959421644685 -0.000201898321 -806.959422296725 -0.000000652040 -806.959421950259 0.000000346466 -806.959422501160 -0.000000550900 -806.959422530156 -0.000000028997 -806.959422531332 -0.000000001176 -806.959422531552 -0.000000000220 -806.959422531583 -0.000000000031 -806.959422531568 0.000000000015 -806.959422532 19 8.030280569088e+02 -4.707410516721e+03 1.684348519745e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754381. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 3.05D+02 8.43D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 1.09D+02 2.02D+00. 108 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 3.82D-01 4.95D-02. 108 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 1.42D-04 8.44D-04. 66 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 1.46D-08 1.10D-05. 5 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 9.84D-13 8.45D-08. 2 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 5.93D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 505 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.074 12.531 144.665 2.165 0.928 146.835 334.384 31.067 243.581 19.172 -11.215 278.331 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3045.200S 2017-10-17T11:08:53.000+02:00 -18.80398 -18.75858 -18.75830 -10.02643 -9.97479 -9.95764 -9.94578 -9.93845 -9.93592 -9.92160 -9.91953 -9.91852 -9.91129 -9.90910 -9.90880 -9.90235 -9.89382 -9.89151 -1.00309 -0.95148 -0.93799 -0.78156 -0.75395 -0.72392 -0.70932 -0.67922 -0.66347 -0.64247 -0.61482 -0.59170 -0.58627 -0.54685 -0.52314 -0.51228 -0.48553 -0.46742 -0.45505 -0.43422 -0.42948 -0.41924 -0.41403 -0.40093 -0.39160 -0.39084 -0.38155 -0.37640 -0.36991 -0.36350 -0.36243 -0.36006 -0.34705 -0.34367 -0.34130 -0.32969 -0.31937 -0.31321 -0.30820 -0.30045 -0.29445 -0.27942 -0.25369 -0.25208 -0.24813 -0.22651 -0.20585 -0.20142 -0.09219 -0.02087 0.01781 0.03984 0.04584 0.05054 0.06606 0.07638 0.08567 0.09245 0.09509 0.10715 0.11713 0.11834 0.12371 0.12587 0.12781 0.13057 0.14045 0.14210 0.14891 0.15121 0.15825 0.16631 0.17040 0.17565 0.18102 0.18486 0.19277 0.20160 0.20477 0.20836 0.21280 0.22650 0.22906 0.23333 0.23809 0.24756 0.26103 0.26712 0.27002 0.27478 0.29060 0.29268 0.30804 0.31662 0.32218 0.32895 0.33742 0.34373 0.34725 0.34903 0.35799 0.36083 0.37773 0.38589 0.39298 0.39368 0.40094 0.41178 0.42535 0.43369 0.44077 0.45297 0.46311 0.46566 0.47346 0.48090 0.49437 0.50430 0.51043 0.51325 0.52733 0.54310 0.55919 0.56336 0.57788 0.58078 0.60587 0.61739 0.62370 0.63620 0.66478 0.66592 0.71240 0.73916 0.76795 0.77858 0.79019 0.80288 0.82859 0.83123 0.86606 0.87130 0.88245 0.89361 0.91948 0.92131 0.93269 0.95063 0.96801 0.96980 0.98242 0.99955 1.01276 1.03309 1.06940 1.07666 1.09126 1.09577 1.11346 1.12606 1.12769 1.14577 1.15343 1.18060 1.19580 1.20075 1.21654 1.21911 1.23103 1.24637 1.29044 1.30944 1.33596 1.39335 1.41330 1.50983 1.60430 1.67255 1.68877 1.79135 22.33210 22.40696 22.52044 22.53165 22.54222 22.59045 22.60246 22.63018 22.65252 22.66289 22.67307 22.67893 22.70453 22.72898 22.81634 41.52126 41.53771 41.55702 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 O 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 -0.297814 -0.238686 -0.205796 0.344418 -0.304798 -0.205628 -0.575284 0.282372 -0.141022 -0.195198 -0.821242 0.177338 -0.438137 -0.479820 0.344596 0.074737 -0.816845 -0.712834 0.260012 0.240254 0.232752 0.236389 0.249594 0.231829 0.251208 0.240728 0.218362 0.208916 0.215084 0.219580 0.214222 0.223673 0.237539 0.240552 0.229277 0.259671 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 18 O O O C C C C C C C C C C C C C C C -0.297814 -0.238686 -0.205796 0.344418 -0.044786 0.034625 -0.106143 0.282372 0.108572 0.036630 -0.110945 0.177338 -0.014136 -0.046018 0.344596 0.074737 -0.115080 -0.223885 0.00000 9.17585239e-01 5.48965144e-01 -1.34556101e+00 1.85073546e+02 1.25307630e+01 1.44664782e+02 2.16479205e+00 9.28477418e-01 1.46835219e+02 -9.0493 -1.0751 -0.0007 -0.0006 -0.0005 17.5888 40.0045 57.2435 85.4136 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.9024 57.1843 85.3795 97.1332 131.8797 138.7037 180.2583 199.0681 209.1763 228.4583 264.0624 277.7271 298.8113 309.5205 330.7552 346.4613 359.2618 386.8673 417.5509 473.4625 485.1595 511.4671 537.1237 551.3889 583.3622 601.3941 641.5782 651.2842 680.7549 712.1539 762.6620 776.7189 780.7700 798.6256 822.5743 840.0951 880.5404 902.4250 923.0377 932.6818 944.1976 962.0383 971.7010 990.4074 1002.0621 1013.1820 1031.5042 1043.3143 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1.7856 1.5306 1.3989 1.3853 1.5579 1.2539 1.2105 2.5232 1.2937 1.1460 1.0797 1.0584 1.0851 1.0554 1.0906 1.0827 6.7329 11.2458 8.2854 1.0602 1.0411 1.0792 1.0624 1.0374 1.0931 1.0832 1.0697 1.0959 1.0981 1.0906 1.0965 1.0986 1.0985 1.0618 1.0952 1.0934 1.1154 0.0042 0.0107 0.0193 0.0183 0.0120 0.0499 0.0460 0.0375 0.0635 0.0547 0.0958 0.1453 0.1618 0.2022 0.2372 0.3159 0.2552 0.3234 0.3199 0.4607 0.5299 0.6197 0.6036 0.8016 0.7420 0.5253 1.2359 1.1972 0.9669 1.3890 0.9691 1.4032 0.7313 1.2265 1.2214 1.1100 1.2860 1.0267 1.4577 1.0098 1.4565 0.9695 0.7860 1.0785 1.0023 1.1086 2.0206 1.2305 1.2046 1.3758 1.0222 1.5318 1.6497 2.0038 0.9778 0.9775 1.2150 1.6416 1.7600 1.4267 1.9784 1.5296 1.6393 1.9405 1.7269 1.7745 1.5475 1.4695 1.5059 1.7258 1.4283 1.3864 2.9910 1.5365 1.3903 1.3510 1.3433 1.3856 1.3504 1.3984 1.4069 11.0397 18.7530 14.2441 5.4325 5.3801 5.6149 5.5389 5.4342 5.7387 5.7106 5.6612 5.9272 5.9580 5.9398 5.9776 6.1048 6.2018 6.0019 6.1978 6.3311 6.7511 0.2858 4.4419 2.9750 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