Gaussian 09 GINC-KIMIK2025 CBGUSER 000261663 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:11,9,10,12,8,14,15,5,16,6,13,3,17,4,7,2,1/CRV:9.3,11.3,13.3,16.1/rA:39OO1CCCCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4;s3;s4;s7;s9s10;s8;s6s12;s6;s14;s13;s2s15s16;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4248.inp" -scrdir="/scratch/" chk=000261663.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000261663 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 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 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 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 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 16 7 39 17 4 5 8 18 7 9 19 6 20 21 13 14 22 10 23 12 24 25 11 26 27 11 28 29 30 31 13 32 33 16 15 34 35 17 36 37 17 38 1.4326 0.9772 1.2136 1.5424 1.5399 1.5411 1.117 1.5537 1.544 1.1168 1.5404 1.1112 1.1061 1.514 1.544 1.123 1.5417 1.1096 1.5322 1.1077 1.1058 1.5401 1.1039 1.1019 1.5376 1.1028 1.1046 1.1041 1.1027 1.5041 1.1102 1.1124 1.344 1.527 1.1069 1.1092 1.5187 1.1088 1.1088 1.4753 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 A81 A82 7 4 4 4 5 5 8 3 3 3 7 7 9 3 3 3 6 6 20 5 5 5 13 13 14 1 1 1 4 4 10 3 3 3 12 12 24 4 4 4 11 11 26 7 7 7 11 11 28 9 9 9 10 10 30 8 8 8 13 13 32 6 6 12 6 6 6 15 15 34 14 14 14 17 17 36 13 13 17 2 2 15 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 39 5 8 18 8 18 18 7 9 19 9 19 19 6 20 21 20 21 21 13 14 22 14 22 22 4 10 23 10 23 23 12 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 13 32 33 32 33 33 12 16 16 15 34 35 34 35 35 17 36 37 36 37 37 17 38 38 15 16 16 110.8839 110.9925 110.5089 108.7359 109.0692 108.4367 109.0499 114.0946 113.0992 108.7247 104.8326 107.2197 108.5798 112.1818 109.3077 109.9137 108.8582 110.0169 106.3855 112.5196 109.0249 108.46 111.8485 106.3715 108.4601 112.6877 110.2232 101.7511 106.4427 112.7107 113.1441 111.142 109.9881 110.6112 109.6076 109.4041 105.9522 106.527 111.0004 111.305 110.5022 111.3394 106.2365 107.3804 110.7695 110.1425 111.1046 111.7807 105.7075 107.2352 110.6712 111.0481 110.5653 111.3145 106.0562 113.1596 109.2588 109.9593 110.8716 108.1154 105.1648 116.657 122.3635 120.8079 112.0476 109.6625 109.8234 109.9632 109.2583 105.8991 111.1998 111.1299 110.7515 108.5595 109.7488 105.2628 123.3273 122.5306 114.142 121.2134 122.6415 116.1185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 39 39 39 5 5 5 8 8 8 18 18 18 4 4 4 8 8 8 18 18 18 4 4 4 5 5 5 18 18 18 3 3 3 9 9 9 19 19 19 3 3 3 7 7 7 19 19 19 3 3 3 20 20 20 21 21 21 5 5 14 14 22 22 5 5 5 13 13 13 22 22 22 1 1 1 4 4 4 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 32 32 33 33 6 6 12 12 6 6 6 34 34 34 35 35 35 14 14 36 36 37 37 13 13 38 38 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 4 10 23 7 9 19 7 9 19 7 9 19 6 20 21 6 20 21 6 20 21 12 24 25 12 24 25 12 24 25 1 10 23 1 10 23 1 10 23 11 26 27 11 26 27 11 26 27 13 14 22 13 14 22 13 14 22 12 16 12 16 12 16 15 34 35 15 34 35 15 34 35 11 28 29 11 28 29 11 28 29 13 32 33 13 32 33 13 32 33 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 6 16 6 16 6 16 17 38 17 38 17 36 37 17 36 37 17 36 37 2 16 2 16 2 16 2 15 2 15 -58.6939 60.0541 -179.65 -54.966 -174.6763 64.6379 -176.1073 64.1825 -56.5033 64.2328 -55.4775 -176.1633 179.826 58.9818 -57.4313 -58.1895 -179.0338 64.5532 60.4479 -60.3964 -176.8094 -178.8343 59.5973 -57.0983 58.8894 -62.6789 -179.3745 -59.3638 179.0679 62.3722 -29.4039 -150.3363 85.0691 94.8606 -26.0718 -150.6665 -149.8525 89.2151 -35.3796 152.1516 31.8046 -86.3056 27.2564 -93.0906 148.7992 -87.0804 152.5727 34.4625 49.8272 174.5159 -67.5657 170.9306 -64.3807 53.5377 -72.8572 51.8315 169.7499 -42.9734 141.7564 -166.0965 18.6333 75.6512 -99.619 -171.1222 66.4748 -49.5038 -46.041 -168.444 75.5774 70.9595 -51.4436 -167.4222 -107.3941 131.124 14.5399 15.1057 -106.3762 137.0397 139.4333 17.9514 -98.6327 -52.0808 -176.1317 68.9265 69.7095 -54.3414 -169.2832 -174.5179 61.4312 -53.5106 -18.2166 102.4568 -140.0309 102.4507 -136.8759 -19.3636 -139.7375 -19.0641 98.4482 1.8416 -118.8988 123.489 123.1133 2.3728 -115.2393 -119.065 120.1945 2.5824 44.4698 -140.1815 167.6342 -17.0171 -77.5749 97.7738 0.2016 -179.9189 -174.8764 5.0031 55.2073 -65.8503 177.5193 177.4391 56.3814 -60.2489 -66.7347 172.2076 55.5773 145.4621 -36.3641 -91.9842 86.1896 22.5717 -159.2545 -172.9188 8.936 7.1926 -170.9526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9730 LenP2D= 31936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.63D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00309 0.00399 0.00447 0.00514 0.00572 0.00688 0.00754 0.01103 0.01179 0.01966 0.01988 0.02062 0.02159 0.02511 0.02851 0.03315 0.03541 0.03702 0.03746 0.03944 0.04009 0.04062 0.04285 0.04630 0.04647 0.04738 0.04831 0.04851 0.04935 0.05045 0.05253 0.05454 0.05599 0.05660 0.05730 0.05853 0.05955 0.06127 0.06509 0.07049 0.07114 0.07252 0.07317 0.07785 0.08109 0.08309 0.08470 0.08626 0.09275 0.09342 0.09373 0.09570 0.10406 0.11539 0.11718 0.12446 0.14609 0.15151 0.15730 0.15842 0.16283 0.17572 0.18376 0.19366 0.20210 0.20571 0.20902 0.23279 0.24951 0.25811 0.26640 0.26789 0.27196 0.27321 0.27748 0.27937 0.28584 0.28690 0.28811 0.29011 0.29661 0.29903 0.30961 0.31287 0.31761 0.31917 0.32064 0.32358 0.32544 0.32618 0.32674 0.32706 0.32741 0.32812 0.32884 0.32934 0.33043 0.33116 0.33189 0.33285 0.33304 0.33382 0.33416 0.34049 0.34418 0.34866 0.40682 0.51804 0.54746 0.90875 RFO step: Lambda=-9.00259548D-08. 1 2 3 0.00133923 0.00000218 0.00000000 0.00000205 0.00000028 0.00000028 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 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 A77 A78 A79 A80 A81 A82 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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2.80071 1.87334 2.39941 2.92576 2.92502 2.92678 2.10163 2.94497 2.93962 2.10283 2.94178 2.08904 2.09971 2.88391 2.92657 2.10715 2.93235 2.08169 2.92862 2.09709 2.09056 2.94455 2.09925 2.08535 2.96187 2.08885 2.08700 2.08810 2.08721 2.86784 2.08926 2.10257 2.59269 2.91493 2.09133 2.09547 2.89340 2.09854 2.08642 2.79408 2.07497 1.89445 1.94657 1.95288 1.88014 1.90823 1.88214 1.89155 2.00913 2.01605 1.89193 1.79211 1.86090 1.88411 1.98832 1.91826 1.89800 1.88640 1.89594 1.87351 1.95136 1.92587 1.86628 1.95361 1.86526 1.89757 1.95564 1.95618 1.79582 1.82269 1.97394 1.96451 1.94428 1.90640 1.93066 1.91143 1.90092 1.86855 1.83063 1.91420 1.96709 1.93729 1.95567 1.86029 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-0.00401 -0.00382 0.00024 0.00043 0.00017 0.00036 0.00031 0.00051 0.00010 0.00019 -0.00011 -0.00002 0.00013 0.00030 0.00015 0.00014 0.00032 0.00016 0.00013 0.00030 0.00015 -0.00049 -0.00059 -0.00061 -0.00071 -0.00048 -0.00058 0.00043 0.00052 0.00034 0.00043 2.80068 1.87337 2.39941 2.92579 2.92501 2.92682 2.10164 2.94482 2.93957 2.10288 2.94182 2.08903 2.09971 2.88391 2.92655 2.10718 2.93228 2.08168 2.92863 2.09710 2.09055 2.94481 2.09914 2.08531 2.96189 2.08883 2.08705 2.08804 2.08724 2.86784 2.08924 2.10256 2.59267 2.91491 2.09133 2.09547 2.89342 2.09855 2.08638 2.79409 2.07496 1.89446 1.94665 1.95268 1.88004 1.90826 1.88219 1.89171 2.00911 2.01575 1.89183 1.79229 1.86090 1.88440 1.98822 1.91826 1.89800 1.88644 1.89593 1.87359 1.95131 1.92584 1.86624 1.95369 1.86523 1.89764 1.95564 1.95630 1.79599 1.82249 1.97386 1.96453 1.94430 1.90640 1.93065 1.91141 1.90091 1.86858 1.83092 1.91407 1.96691 1.93722 1.95557 1.86046 1.85867 1.91860 1.91793 1.92798 1.97609 1.86498 1.84610 1.92138 1.94994 1.92501 1.95936 1.86304 1.97828 1.93511 1.88029 1.92345 1.88143 1.86010 2.03179 2.13062 2.11965 1.96489 1.91183 1.89345 1.92469 1.90100 1.86498 1.94431 1.91957 1.95657 1.87704 1.89670 1.86630 2.15377 2.10805 2.01984 2.12854 2.12464 2.02881 -1.08479 0.95764 3.07261 -1.00978 -3.09530 1.07172 3.12975 1.04422 -1.07194 1.05241 -1.03311 3.13391 3.13442 1.01469 -1.03166 -0.97991 -3.09964 1.13720 1.07352 -1.04621 -3.09256 -3.12720 1.04221 -1.01022 0.99067 -1.12311 3.10764 -1.05678 3.11263 1.06019 -0.75361 -2.87483 1.26679 1.45172 -0.66950 -2.81106 -2.85218 1.30979 -0.83177 2.86091 0.77934 -1.29014 0.65986 -1.42171 2.79200 -1.30211 2.89950 0.83003 0.85291 3.03932 -1.18292 2.99020 -1.10657 0.95438 -1.26535 0.92106 2.98201 -0.75680 2.43508 -2.92774 0.26414 1.27963 -1.81167 -2.97138 1.16362 -0.86621 -0.78632 -2.93451 1.31885 1.27024 -0.87795 -2.90778 -1.69349 2.50082 0.45299 0.42729 -1.66158 2.57378 2.57493 0.48606 -1.56177 -0.91236 -3.08628 1.16773 1.19849 -0.97543 -3.00460 -3.04658 1.06269 -0.96648 -0.39820 1.68132 -2.53507 1.66778 -2.53588 -0.46909 -2.53770 -0.45818 1.60862 -0.01886 -2.09598 2.11198 2.06391 -0.01321 -2.08843 -2.12847 2.07759 0.00237 0.80243 -2.38912 2.98265 -0.20890 -1.27701 1.81463 0.09989 -3.10370 -2.98891 0.09069 0.95735 -1.12216 3.08712 3.09834 1.01882 -1.05508 -1.14347 3.06020 0.98630 2.59769 -0.59568 -1.58082 1.50900 0.43365 -2.75971 -3.11867 0.07457 0.08204 -3.00790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000014 0.009820 0.001339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.241424e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 16 7 39 17 4 5 8 18 7 9 19 6 20 21 13 14 22 10 23 12 24 25 11 26 27 11 28 29 30 31 13 32 33 16 15 34 35 17 36 37 17 38 1.4821 0.9913 1.2697 1.5482 1.5479 1.5488 1.1121 1.5584 1.5556 1.1128 1.5567 1.1055 1.1111 1.5261 1.5487 1.1151 1.5517 1.1016 1.5498 1.1097 1.1063 1.5582 1.1109 1.1035 1.5674 1.1054 1.1044 1.105 1.1045 1.5176 1.1056 1.1126 1.372 1.5425 1.1067 1.1089 1.5311 1.1105 1.1041 1.4786 1.098 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 A80 A81 A82 7 4 4 4 5 5 8 3 3 3 7 7 9 3 3 3 6 6 20 5 5 5 13 13 14 1 1 1 4 4 10 3 3 3 12 12 24 4 4 4 11 11 26 7 7 7 11 11 28 9 9 9 10 10 30 8 8 8 13 13 32 6 6 12 6 6 6 15 15 34 14 14 14 17 17 36 13 13 17 2 2 15 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 39 5 8 18 8 18 18 7 9 19 9 19 19 6 20 21 20 21 21 13 14 22 14 22 22 4 10 23 10 23 23 12 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 13 32 33 32 33 33 12 16 16 15 34 35 34 35 35 17 36 37 36 37 37 17 38 38 15 16 16 108.5438 111.5301 111.8918 107.7239 109.3336 107.8387 108.3779 115.1147 115.511 108.3994 102.6802 106.6217 107.9515 113.9221 109.9084 108.7472 108.0828 108.6295 107.3442 111.8048 110.3442 106.93 111.9337 106.8713 108.7229 112.0499 112.0811 102.8929 104.4327 113.0983 112.5582 111.3988 109.2288 110.6185 109.5171 108.9148 107.06 104.8872 109.6756 112.7058 110.9985 112.0515 106.5866 106.4997 109.9361 109.8675 110.4658 113.2217 106.8614 105.7674 110.0692 111.7354 110.2861 112.2764 106.7505 113.3514 110.8741 107.7339 110.2058 107.7988 106.5685 116.4163 122.0738 121.445 112.5778 109.5404 108.487 110.2764 108.9209 106.856 111.4056 109.9836 112.1033 107.5515 108.6693 106.9242 123.4029 120.7823 115.7269 121.953 121.7332 116.2453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 39 39 39 5 5 5 8 8 8 18 18 18 4 4 4 8 8 8 18 18 18 4 4 4 5 5 5 18 18 18 3 3 3 9 9 9 19 19 19 3 3 3 7 7 7 19 19 19 3 3 3 20 20 20 21 21 21 5 5 14 14 22 22 5 5 5 13 13 13 22 22 22 1 1 1 4 4 4 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 32 32 33 33 6 6 12 12 6 6 6 34 34 34 35 35 35 14 14 36 36 37 37 13 13 38 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 4 10 23 7 9 19 7 9 19 7 9 19 6 20 21 6 20 21 6 20 21 12 24 25 12 24 25 12 24 25 1 10 23 1 10 23 1 10 23 11 26 27 11 26 27 11 26 27 13 14 22 13 14 22 13 14 22 12 16 12 16 12 16 15 34 35 15 34 35 15 34 35 11 28 29 11 28 29 11 28 29 13 32 33 13 32 33 13 32 33 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 6 16 6 16 6 16 17 38 17 38 17 36 37 17 36 37 17 36 37 2 16 2 16 2 16 2 15 2 -61.8423 55.1912 176.3595 -57.8525 -177.3449 61.4135 179.3215 59.8291 -61.4125 60.2996 -59.1928 179.5656 179.5806 58.1277 -59.1136 -56.1424 -177.5952 65.1634 61.4973 -59.9555 -177.1969 -179.1717 59.7164 -57.8778 56.7634 -64.3485 178.0573 -60.5371 178.351 60.7569 -43.1589 -164.6957 72.5926 83.2119 -38.3248 -161.0366 -163.4061 75.0572 -47.6546 163.9986 44.7344 -73.8369 37.8834 -81.3808 160.0479 -74.5186 166.2173 47.6459 48.8535 174.1231 -67.7957 171.3138 -63.4165 54.6647 -72.5176 52.752 170.8332 -43.34 139.5527 -167.7262 15.1665 73.3447 -103.7626 -170.2729 66.6461 -49.6553 -45.0766 -168.1576 75.5411 72.7522 -50.3289 -166.6302 -97.1645 143.1428 25.8112 24.3517 -95.3411 147.3273 147.415 27.7223 -89.6093 -52.2739 -176.8342 66.9105 68.6695 -55.8908 -172.1461 -174.5558 60.8839 -55.3714 -22.9729 96.1516 -145.426 95.4 -145.4754 -27.0531 -145.5623 -26.4377 91.9846 -0.9031 -119.8842 121.2039 118.4454 -0.5357 -119.4476 -121.7519 119.267 0.3551 45.962 -136.9111 170.8835 -11.9896 -73.1851 103.9418 5.7174 -177.8395 -171.2458 5.1973 54.8449 -64.3125 176.8706 177.5135 58.3561 -60.4608 -65.5233 175.3193 56.5024 148.8647 -34.0963 -90.5393 86.4998 24.8741 -158.0869 -178.7109 4.243 4.6809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:11,9,10,12,8,14,15,5,16,6,13,3,17,4,7,2,1/CRV:9.3,11.3,13.3,16.1/rA:39OO1CCCCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4;s3;s4;s7;s9s10;s8;s6s12;s6;s14;s13;s2s15s16;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.363165 0.000000 2.823593 6.407286 0.000000 2.486706 7.754781 1.542420 0.000000 3.068020 5.484755 1.539903 2.540109 0.000000 4.202920 4.174134 2.556445 3.920104 1.540434 0.000000 1.432637 8.513744 2.598061 1.553746 3.030120 4.470832 0.000000 4.338916 5.982487 1.541136 2.533730 2.509403 2.975992 3.944730 0.000000 3.250703 8.876663 2.575201 1.544006 3.929271 5.129264 2.454861 3.088841 0.000000 2.440524 9.994893 3.827593 2.479298 4.528133 5.959227 1.541669 4.969953 2.477778 0.000000 3.372039 10.188820 3.819853 2.471622 4.941329 6.284766 2.481319 4.573036 1.540143 1.537550 0.000000 5.202976 4.840104 2.534943 3.898198 2.958842 2.568681 5.131677 1.532159 4.480787 6.290241 5.972074 0.000000 5.286102 3.579128 2.952203 4.404867 2.540039 1.514044 5.358577 2.534290 5.369758 6.733650 6.739810 1.504121 0.000000 5.078833 3.581512 3.898568 5.048873 2.511464 1.543986 5.353045 4.341374 6.417254 6.892897 7.440004 3.903513 2.533015 0.000000 6.436620 2.385230 5.088061 6.389993 3.880437 2.546698 6.801999 5.244486 7.660169 8.334713 8.789594 4.391113 2.898731 1.527004 0.000000 6.568697 2.362355 4.278034 5.688934 3.717918 2.505418 6.641738 3.691497 6.655524 8.037995 8.044454 2.477779 1.343992 2.853861 2.540776 0.000000 7.159326 1.213577 5.250228 6.621457 4.316875 2.965370 7.345560 4.951679 7.758242 8.830328 9.047874 3.862095 2.482264 2.513025 1.518666 1.475308 0.000000 2.598607 6.727367 1.116982 2.175659 2.169539 2.791218 2.873163 2.178638 2.778123 3.980815 3.948581 2.768128 3.253964 4.228776 5.291320 4.586840 5.542771 0.000000 3.355889 7.726971 2.175342 1.116752 2.810360 4.230454 2.165317 2.734024 2.174829 2.943928 2.933839 4.169021 4.597122 5.173728 6.532939 5.764405 6.667933 3.094562 0.000000 2.382408 6.150038 2.176594 2.769123 1.111183 2.171221 2.638758 3.476761 4.181394 4.174826 4.902678 3.965261 3.480543 2.771811 4.225291 4.602041 4.979386 2.496964 3.174629 0.000000 3.729043 5.463572 2.180597 2.764033 1.106084 2.182385 3.318710 2.785406 4.236760 4.752444 5.182521 3.382584 2.902395 2.683940 4.077859 3.877324 4.399586 3.091490 2.575322 1.775270 0.000000 4.040172 4.652394 2.854149 4.253477 2.174748 1.122981 4.639945 3.452469 5.299656 6.072044 6.408582 2.920104 2.124121 2.177847 2.875545 3.059556 3.459425 2.628838 4.808934 2.448446 3.093116 0.000000 1.982720 8.351953 3.099053 2.230826 3.005725 4.479438 1.109606 4.421221 3.404581 2.225464 3.377589 5.539236 5.507046 5.059191 6.571243 6.696770 7.223248 3.567543 2.398725 2.451505 3.030984 4.795743 0.000000 4.872208 5.947570 2.183846 2.775062 2.771540 3.365828 4.211600 1.107705 3.466082 5.210231 4.845485 2.171079 2.868390 4.468793 5.404738 3.819281 5.012994 3.100725 2.506822 3.787058 2.588336 4.107053 4.490140 0.000000 4.699185 6.899026 2.190377 2.763822 3.481955 3.993966 4.247532 1.105807 2.714857 4.975671 4.250929 2.167046 3.475255 5.415669 6.272774 4.562583 5.908813 2.537606 3.048173 4.334724 3.790833 4.305239 4.916648 1.767233 0.000000 3.321446 8.848372 2.658093 2.196386 4.127469 5.093075 2.991339 3.129590 1.103875 3.091251 2.186663 4.277113 5.273435 6.502194 7.629431 6.569024 7.715440 2.426957 3.064002 4.379256 4.672972 5.052736 4.041640 3.807851 2.610841 0.000000 4.296802 8.978444 3.062524 2.198750 4.437869 5.558863 3.381301 3.038788 1.101917 3.354758 2.195767 4.475890 5.529546 6.856789 8.028736 6.724435 7.930533 3.442014 2.381880 4.894777 4.576649 5.856527 4.191574 3.208419 2.432840 1.764360 0.000000 3.254042 10.505711 4.568220 3.127188 5.087101 6.590351 2.190592 5.642075 3.254623 1.102800 2.191190 7.022068 7.388006 7.370468 8.861497 8.645220 9.375245 4.897000 3.230747 4.709542 5.097673 6.827186 2.390404 5.691302 5.699545 4.043514 3.927138 0.000000 2.454978 10.592268 4.480417 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9.145603 3.901978 2.510393 2.539218 1.531122 1.478564 0.000000 2.611355 6.857927 1.112135 2.163857 2.165033 2.838524 2.850558 2.172948 2.847264 4.106008 4.109734 2.788079 3.298510 4.279583 5.367910 4.665899 5.622957 0.000000 3.428020 7.846811 2.173224 1.112767 2.796756 4.249899 2.158472 2.804152 2.173730 2.773480 2.796801 4.237371 4.637856 5.192359 6.570887 5.803138 6.719481 3.079444 0.000000 2.817838 6.254799 2.187063 2.790366 1.105473 2.171120 2.724353 3.491525 4.244226 4.255370 5.001456 3.967255 3.484319 2.791459 4.263647 4.621461 5.016855 2.495875 3.142290 0.000000 4.095937 5.561224 2.176218 2.782440 1.111118 2.182445 3.417284 2.792213 4.259519 4.722196 5.157235 3.379566 2.891884 2.714631 4.112602 3.861263 4.423959 3.081540 2.557488 1.785777 0.000000 4.313783 4.752515 2.880021 4.278132 2.162798 1.115058 4.686003 3.466334 5.394112 6.204508 6.571436 2.920535 2.135431 2.179534 2.914797 3.118953 3.510400 2.667257 4.804351 2.427802 3.076609 0.000000 2.034355 8.425924 3.025285 2.233629 2.939189 4.398113 1.101585 4.425010 3.417160 2.221003 3.423959 5.503420 5.463050 5.013409 6.534695 6.673794 7.214425 3.402365 2.457446 2.331001 3.077406 4.635570 0.000000 5.011739 6.051388 2.182278 2.802019 2.791968 3.400367 4.268762 1.109731 3.472312 5.168707 4.782688 2.186868 2.887171 4.522303 5.459368 3.833310 5.060899 3.090705 2.581154 3.805700 2.597879 4.117464 4.562761 0.000000 4.673820 6.995396 2.197566 2.807562 3.497798 4.026810 4.273750 1.106277 2.775648 5.030434 4.310603 2.176492 3.498456 5.461881 6.323222 4.603706 5.959848 2.521461 3.155675 4.350233 3.805729 4.310483 4.931458 1.782044 0.000000 2.979534 9.141520 2.776930 2.194883 4.228513 5.274359 2.844229 3.306808 1.110873 3.052855 2.214169 4.506044 5.491158 6.669009 7.840514 6.818009 7.953602 2.555109 3.087100 4.445487 4.753963 5.222127 3.903721 3.943996 2.808660 0.000000 4.183128 9.033735 3.034884 2.227735 4.435110 5.567345 3.414216 2.983035 1.103520 3.408574 2.221902 4.438660 5.509025 6.880953 8.052836 6.707330 7.937368 3.406869 2.471481 4.917579 4.569989 5.848258 4.298134 3.147432 2.383007 1.775298 0.000000 3.380638 10.401873 4.468759 3.003041 4.938786 6.483531 2.190754 5.514764 3.232938 1.105369 2.211328 6.922304 7.254513 7.229514 8.743345 8.483650 9.224757 4.894227 2.910107 4.622056 4.858201 6.780269 2.402376 5.474028 5.636888 3.993534 3.960662 0.000000 2.562784 10.884445 4.646391 3.370026 5.285085 6.702186 2.189143 5.866412 3.281321 1.104391 2.245280 7.149348 7.563765 7.591089 9.055791 8.889273 9.643526 4.657393 3.831599 4.807484 5.566595 6.705733 2.760459 6.150788 5.862140 3.556674 4.261228 1.774740 0.000000 4.321587 10.698970 4.489983 3.022145 5.532362 6.972787 3.246865 4.982596 2.197859 2.208726 1.104973 6.512421 7.293858 8.041123 9.426067 8.520357 9.564191 4.904848 2.950652 5.632863 5.485917 7.284352 3.990459 4.931908 4.671107 3.062789 2.398464 2.336966 2.970742 0.000000 3.749833 11.177593 4.665277 3.384494 5.860857 7.191566 3.274605 5.348215 2.218680 2.233603 1.104502 6.736825 7.601313 8.392995 9.738379 8.924139 9.978951 4.667001 3.860431 5.816461 6.139170 7.231428 4.256584 5.653407 4.901786 2.414028 2.800541 2.964242 2.421510 1.773235 0.000000 6.357461 4.908436 3.523532 4.759024 3.959194 3.520369 6.114908 2.201159 5.211731 7.194252 6.730796 1.105591 2.164358 4.689578 4.956723 2.628672 4.106080 3.811261 4.920085 5.005133 4.185261 3.916531 6.461066 2.511177 2.531981 5.193425 4.870196 7.706885 8.029374 7.063460 7.389150 0.000000 5.201485 5.409918 2.832802 4.243328 3.411933 2.930384 5.342375 2.165674 4.682162 6.528829 6.200557 1.112634 2.138533 4.366107 4.769130 3.116483 4.384079 2.604772 4.784321 4.233950 4.089364 2.828618 5.776966 3.085165 2.451143 4.357020 4.666041 7.229562 7.183884 6.792387 6.725830 1.778159 0.000000 5.233768 4.562070 4.302360 5.297986 2.839558 2.183951 5.335010 5.059665 6.746332 6.846980 7.615762 4.756596 3.489453 1.106683 2.187982 3.929033 3.498719 4.506435 5.462918 2.630255 3.119272 2.445477 4.760400 5.262954 6.093530 6.872470 7.270287 7.098864 7.342360 8.190441 8.436849 5.620763 5.053121 0.000000 5.832330 3.808312 4.127632 5.084363 2.685121 2.171881 5.505415 4.468728 6.547067 6.917828 7.491529 4.220979 2.910175 1.108875 2.172148 3.114157 2.819449 4.707796 4.931182 3.020540 2.376796 3.079243 4.955290 4.324389 5.574062 6.882692 6.837911 7.020549 7.636606 7.857298 8.437416 4.869201 4.881518 1.779334 0.000000 6.891914 2.957105 5.419761 6.799777 4.323184 2.858959 7.184238 5.641193 8.030839 8.728289 9.199647 4.640105 3.259333 2.187094 1.110502 3.009637 2.145473 5.402347 7.076031 4.546683 4.750242 2.763615 6.870587 5.993833 6.580777 7.945320 8.372156 9.143126 9.247138 9.815539 9.934625 5.224013 4.725704 2.519049 3.094729 0.000000 7.641257 2.597265 6.084741 7.293263 4.744277 3.539493 7.658125 6.277714 8.675570 9.158543 9.735870 5.467158 3.951263 2.209073 1.104086 3.445283 2.155368 6.353483 7.313490 4.960850 4.776559 3.913986 7.142446 6.328138 7.327414 8.803598 8.969991 9.369797 9.761968 10.208749 10.596669 5.949654 5.864052 2.561149 2.516591 1.779344 0.000000 7.670032 2.625945 4.958171 6.328307 4.611747 3.539975 7.470053 4.045338 7.171141 8.756954 8.605797 2.750018 2.151740 3.952815 3.533559 1.098025 2.191181 5.301617 6.342347 5.568495 4.662551 4.073788 7.498716 4.068772 4.747762 7.231779 6.968488 9.139757 9.585292 8.932011 9.378755 2.391996 3.352920 5.024095 4.097267 3.932476 4.322579 0.000000 0.991329 9.254602 3.161882 2.713711 3.967376 5.018290 2.028246 4.459808 2.805978 2.660002 3.077540 5.380275 5.834108 6.156240 7.429017 7.196567 7.989650 2.615415 3.743259 3.576728 4.715294 4.702356 2.867965 5.157826 4.477588 2.371078 3.863689 3.697106 2.607730 4.153372 3.239926 6.352494 5.114586 5.972868 6.531441 7.391098 8.283442 7.898005 0.000000 1.2539836 0.2052725 0.1858097 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= 209 209 209 209 209 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9676 LenP2D= 31719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.91D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.857230959469 -733.997663417022 -0.140432457554 -734.165867356943 -0.168203939921 -731.670813635782 2.495053721161 -733.955899674988 -2.285086039206 -734.230628092960 -0.274728417972 -734.244559933924 -0.013931840964 -734.245087562587 -0.000527628663 -734.245220567665 -0.000133005079 -734.245222702130 -0.000002134464 -734.245536509702 -0.000313807572 -734.245537002334 -0.000000492632 -734.245536930455 0.000000071879 -734.245537045209 -0.000000114755 -734.245537048358 -0.000000003149 -734.245537048862 -0.000000000504 -734.245537048988 -0.000000000126 -734.245537048998 -0.000000000010 -734.245537049 18 7.311577013654e+02 -4.201453926017e+03 1.490157098830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30979738e+00 4.31370922e-01 3.52297809e-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 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 -0.011872647 -0.020696340 0.019479028 -0.077987767 0.017528147 -0.019526721 0.001570095 -0.001849255 -0.008851456 -0.000001965 0.000915725 -0.004391037 0.005770361 -0.005924781 0.006893523 -0.002195658 -0.008778143 -0.000856875 0.001891875 -0.002030481 -0.014308489 0.005893681 0.003507872 0.003463583 0.000080975 0.006954758 -0.000993035 0.006313344 -0.007486392 -0.006934371 0.011525765 0.008723652 -0.001275175 -0.002303019 0.012757318 0.001764106 0.016596367 0.000575897 0.005540860 0.002970466 -0.005008111 0.002591535 -0.003204564 -0.012566934 -0.000134197 -0.021854971 0.000924108 -0.006013288 0.062261696 -0.016132229 0.017497533 -0.000853288 0.000978912 -0.003137718 -0.000043498 -0.000650464 0.003595203 -0.002666047 0.003626172 0.000229132 -0.001498794 0.003116316 -0.002162931 0.001228476 0.000131455 -0.004851496 0.002934110 0.005442850 -0.000424388 -0.000341067 -0.002255272 -0.001205496 0.000289471 0.000486974 0.001094964 -0.002143844 -0.000574923 0.003450362 -0.000020144 0.001977386 0.000371436 0.000400757 0.000247635 -0.001979076 -0.002244103 -0.002132055 -0.000078662 -0.000153206 0.000581606 -0.000821943 0.001444892 0.001198875 0.000906197 -0.001762268 -0.002826024 0.000896954 0.002867996 -0.001496562 -0.000156509 0.001209771 0.000153805 0.000501801 0.000510919 0.002393999 0.000485175 0.002106861 0.001747259 0.001605311 -0.000784214 0.003885361 -0.000033764 0.000429755 0.005909741 -0.000519347 0.003633432 0.006642141 0.008289267 0.077987767 0.011221433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -734.258671576161 -734.258690883104 -0.000019306943 -734.258690657976 0.000000225128 -734.258691015728 -0.000000357752 -734.258691057700 -0.000000041972 -734.258691072436 -0.000000014736 -734.258691073156 -0.000000000720 -734.258691073176 -0.000000000020 -734.258691073164 0.000000000012 -734.258691073 9 7.304466199873e+02 -4.169193496883e+03 1.474395259560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 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 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 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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 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 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 1.13237 0.85944 0.94672 0.91757 1.29133 1.17091 0.96918 0.49761 0.41781 0.24105 1.13255 0.85914 0.97653 0.86665 1.06443 1.33741 0.95900 0.24242 0.44850 0.35139 1.17432 0.81404 0.72024 0.58320 0.85896 0.85662 0.90049 -0.00239 -0.02325 0.10837 1.17436 0.81399 0.72218 0.59223 0.86740 0.84657 0.89640 0.02866 -0.02067 0.19743 1.17429 0.81410 0.72014 0.66416 0.85739 0.90714 0.89558 0.07665 0.20775 0.19475 1.17429 0.81400 0.71985 0.61027 0.87288 0.85973 0.89850 0.06028 0.03525 0.16138 1.17450 0.81399 0.73973 0.59297 0.89501 0.91732 0.71085 0.08682 0.18398 0.04141 1.17429 0.81417 0.72025 0.65770 0.86589 0.88744 0.90415 0.08834 0.14551 0.20929 1.17431 0.81418 0.72166 0.63951 0.84731 0.90309 0.90146 0.08603 0.20672 0.22204 1.17431 0.81418 0.72296 0.63933 0.86632 0.86733 0.92432 0.10930 0.10827 0.28663 1.17431 0.81424 0.72203 0.62649 0.88222 0.84823 0.91778 0.13786 0.09479 0.22340 1.17425 0.81414 0.71993 0.69678 0.88127 0.89551 0.90436 0.14505 0.17688 0.21875 1.17453 0.81385 0.76363 0.39560 0.92595 0.90091 0.69821 -0.14460 -0.20901 0.15483 1.17429 0.81421 0.72140 0.64056 0.85409 0.89902 0.90750 0.04852 0.20199 0.18519 1.17425 0.81415 0.72371 0.65498 0.88585 0.88041 0.91714 0.11802 0.14915 0.21303 1.17438 0.81394 0.74458 0.62845 0.91220 0.92230 0.78949 0.11487 0.21557 0.25517 1.17465 0.81390 0.79302 0.35083 0.85641 0.92272 0.67609 0.03871 0.02625 0.16289 0.51441 0.27410 0.51474 0.26535 0.51588 0.23495 0.51256 0.28556 0.51014 0.25547 0.52212 0.22215 0.51310 0.27597 0.51688 0.25971 0.51469 0.29530 0.51609 0.24653 0.51414 0.25624 0.51107 0.25663 0.51597 0.25764 0.51557 0.27076 0.51342 0.25272 0.50800 0.27223 0.51394 0.27120 0.51251 0.27626 0.50701 0.26736 0.50918 0.24715 0.51118 0.23322 0.49110 0.18138 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 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 -0.443993 -0.238017 0.009396 -0.118536 -0.511948 -0.206430 -0.156577 -0.467037 -0.516313 -0.512932 -0.441347 -0.626894 0.526093 -0.446756 -0.530678 -0.570948 0.184522 0.211484 0.219906 0.249169 0.201876 0.234384 0.255737 0.210924 0.223411 0.190010 0.237376 0.229619 0.232300 0.226388 0.213671 0.233860 0.219762 0.214860 0.211230 0.225633 0.243671 0.255605 0.327518 0.00000 2.44604370e+00 3.97808404e-01 2.04715251e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2172 1.0111 0.5203 6.3204 -132.7624 -102.7442 -100.3110 8.5225 -6.0931 3.6417 -20.8232 9.1950 11.6282 8.5225 -6.0931 3.6417 245.5850 11.5980 3.3587 -33.3403 -10.4532 29.5292 1.5718 0.7800 -8.7861 7.6596 -7617.6063 -1033.0893 -293.5527 80.6068 -91.7732 -10.1171 11.9456 41.7175 -3.6090 -1222.2570 -1066.2757 -235.6766 23.2613 -15.1794 3.2676 0 -734.2586911 5.142E-9 3.501E-5 -15.481547,6.8362585,8.6452885,6.3362357,-4.5300508,2.707499 C01 [X(C15H22O2)] 2.4460437 0.3978084 0.2047153 @ -0.000029650 0.000040774 -0.000076352 -0.000127582 0.000026316 -0.000034861 -0.000019108 -0.000028503 0.000006586 0.000092584 -0.000018412 0.000028168 -0.000020022 -0.000043711 0.000000282 0.000020276 0.000010765 -0.000039988 -0.000088109 -0.000021534 0.000073510 -0.000019416 0.000043037 -0.000007071 -0.000112697 0.000065070 0.000017167 0.000052512 0.000026439 -0.000006915 0.000045419 -0.000017115 -0.000059356 0.000027717 0.000038673 -0.000008089 0.000009152 -0.000017573 0.000009551 0.000016293 -0.000004461 0.000002231 -0.000074328 -0.000033444 -0.000005928 -0.000065172 -0.000005916 0.000014696 0.000181375 -0.000018306 0.000032504 0.000013313 0.000000271 0.000013576 -0.000018234 -0.000009548 -0.000026734 0.000010706 0.000008120 0.000006430 0.000004292 0.000003332 0.000010737 -0.000004037 0.000001598 0.000023104 0.000011262 -0.000000660 0.000004184 -0.000002002 -0.000008284 -0.000006236 -0.000003067 -0.000007822 -0.000004471 0.000014404 -0.000008404 -0.000024260 0.000009005 -0.000032783 -0.000012865 -0.000016278 -0.000003727 0.000005391 0.000015130 0.000000789 -0.000007078 0.000009840 0.000002891 0.000019820 -0.000006719 -0.000003733 0.000012083 -0.000003081 -0.000009920 -0.000020332 -0.000005572 0.000001016 -0.000009818 0.000001835 -0.000000498 0.000006472 0.000000628 0.000000477 0.000011197 0.000023898 0.000017236 0.000017667 0.000018886 0.000012452 0.000017522 0.000009930 -0.000005996 -0.000003851 0.000026617 0.000001095 0.000021325 212.15929999999992 AuxInfo=1/0/N:11,9,10,12,8,14,15,5,16,6,13,3,17,4,7,2,1/CRV:9.3,11.3,13.3,16.1/rA:39OO1CCCCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4;s3;s4;s7;s9s10;s8;s6s12;s6;s14;s13;s2s15s16;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000261663 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:11,9,10,12,8,14,15,5,16,6,13,3,17,4,7,2,1/CRV:9.3,11.3,13.3,16.1/rA:39OO1CCCCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4;s3;s4;s7;s9s10;s8;s6s12;s6;s14;s13;s2s15s16;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4931.inp" -scrdir="/scratch/" chk=000261663-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000261663 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 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 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 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 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| 0.000183 0.000038 0.139565 0.027723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.879638e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1230.0929143599 214 496 214 64 64 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 39 39 39 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 0 212.15929999999992 AuxInfo=1/0/N:11,9,10,12,8,14,15,5,16,6,13,3,17,4,7,2,1/CRV:9.3,11.3,13.3,16.1/rA:39OO1CCCCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4;s3;s4;s7;s9s10;s8;s6s12;s6;s14;s13;s2s15s16;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.809020 0.000000 2.954036 6.531971 0.000000 2.521775 7.888596 1.548244 0.000000 3.402243 5.600428 1.547853 2.559659 0.000000 4.541860 4.267510 2.602570 3.968052 1.556721 0.000000 1.482072 8.700505 2.621800 1.558409 3.101275 4.554835 0.000000 4.426695 6.090132 1.548784 2.565916 2.526245 3.014885 3.984980 0.000000 3.119392 9.036586 2.625150 1.555579 3.980687 5.225361 2.431613 3.134337 0.000000 2.516638 10.131393 3.880644 2.458041 4.566637 6.052950 1.551731 4.999587 2.492353 0.000000 3.344005 10.330694 3.891530 2.468452 4.996908 6.401782 2.499189 4.603779 1.558191 1.567352 0.000000 5.330549 4.921272 2.559682 3.941492 2.967230 2.587043 5.181043 1.549758 4.562883 6.365994 6.063117 0.000000 5.546335 3.656643 2.990082 4.450768 2.552891 1.526099 5.433418 2.563062 5.456429 6.806309 6.828492 1.517594 0.000000 5.510260 3.677320 3.951125 5.105453 2.549136 1.548676 5.464113 4.392828 6.511158 6.968158 7.535639 3.931122 2.548140 0.000000 6.863161 2.452390 5.156982 6.462008 3.930763 2.571399 6.925799 5.302543 7.774971 8.440983 8.914573 4.424217 2.921348 1.542514 0.000000 6.878606 2.402740 4.333249 5.744251 3.744766 2.536729 6.735198 3.733076 6.751285 8.105979 8.125655 2.521478 1.371991 2.866707 2.555918 0.000000 7.541098 1.269712 5.318548 6.693762 4.366308 2.999577 7.465296 5.008948 7.866794 8.914856 9.145603 3.901978 2.510393 2.539219 1.531123 1.478564 0.000000 2.611355 6.857927 1.112134 2.163857 2.165032 2.838523 2.850557 2.172948 2.847265 4.106008 4.109735 2.788078 3.298511 4.279582 5.367910 4.665898 5.622957 0.000000 3.428020 7.846810 2.173225 1.112767 2.796756 4.249899 2.158472 2.804152 2.173730 2.773481 2.796801 4.237371 4.637857 5.192359 6.570887 5.803138 6.719482 3.079445 0.000000 2.817839 6.254798 2.187064 2.790366 1.105473 2.171120 2.724353 3.491525 4.244226 4.255371 5.001457 3.967255 3.484319 2.791458 4.263646 4.621461 5.016856 2.495874 3.142291 0.000000 4.095938 5.561224 2.176219 2.782439 1.111119 2.182445 3.417283 2.792213 4.259519 4.722197 5.157235 3.379566 2.891885 2.714631 4.112603 3.861264 4.423960 3.081540 2.557488 1.785777 0.000000 4.313783 4.752515 2.880022 4.278131 2.162798 1.115058 4.686003 3.466335 5.394112 6.204508 6.571436 2.920535 2.135431 2.179534 2.914798 3.118953 3.510401 2.667256 4.804351 2.427802 3.076609 0.000000 2.034355 8.425924 3.025285 2.233629 2.939189 4.398112 1.101585 4.425009 3.417160 2.221003 3.423959 5.503419 5.463051 5.013409 6.534694 6.673793 7.214425 3.402365 2.457446 2.331001 3.077405 4.635569 0.000000 5.011739 6.051388 2.182278 2.802019 2.791968 3.400367 4.268762 1.109730 3.472312 5.168708 4.782688 2.186868 2.887171 4.522302 5.459368 3.833310 5.060900 3.090705 2.581154 3.805700 2.597878 4.117464 4.562761 0.000000 4.673820 6.995396 2.197566 2.807562 3.497798 4.026811 4.273750 1.106277 2.775648 5.030434 4.310603 2.176493 3.498457 5.461881 6.323222 4.603707 5.959849 2.521462 3.155675 4.350234 3.805729 4.310484 4.931459 1.782044 0.000000 2.979534 9.141519 2.776929 2.194883 4.228513 5.274358 2.844229 3.306807 1.110873 3.052855 2.214170 4.506044 5.491158 6.669008 7.840513 6.818008 7.953601 2.555109 3.087100 4.445487 4.753963 5.222126 3.903721 3.943996 2.808660 0.000000 4.183128 9.033735 3.034884 2.227736 4.435110 5.567346 3.414217 2.983035 1.103520 3.408574 2.221902 4.438661 5.509026 6.880954 8.052836 6.707331 7.937369 3.406869 2.471481 4.917579 4.569989 5.848258 4.298134 3.147433 2.383007 1.775298 0.000000 3.380639 10.401873 4.468759 3.003041 4.938786 6.483532 2.190755 5.514763 3.232938 1.105370 2.211327 6.922304 7.254514 7.229513 8.743346 8.483650 9.224758 4.894227 2.910107 4.622056 4.858201 6.780269 2.402376 5.474029 5.636888 3.993535 3.960662 0.000000 2.562784 10.884445 4.646391 3.370026 5.285085 6.702185 2.189143 5.866411 3.281321 1.104391 2.245280 7.149348 7.563765 7.591089 9.055791 8.889273 9.643527 4.657393 3.831599 4.807484 5.566594 6.705733 2.760459 6.150788 5.862140 3.556674 4.261228 1.774740 0.000000 4.321588 10.698970 4.489983 3.022146 5.532361 6.972787 3.246865 4.982596 2.197859 2.208726 1.104973 6.512421 7.293858 8.041122 9.426067 8.520357 9.564191 4.904848 2.950652 5.632864 5.485916 7.284352 3.990459 4.931908 4.671107 3.062790 2.398464 2.336966 2.970742 0.000000 3.749833 11.177593 4.665276 3.384494 5.860856 7.191565 3.274605 5.348214 2.218680 2.233603 1.104502 6.736825 7.601314 8.392994 9.738379 8.924139 9.978951 4.667001 3.860431 5.816462 6.139170 7.231428 4.256584 5.653407 4.901785 2.414028 2.800541 2.964242 2.421510 1.773236 0.000000 6.357461 4.908435 3.523532 4.759024 3.959194 3.520369 6.114908 2.201160 5.211731 7.194252 6.730797 1.105591 2.164358 4.689578 4.956723 2.628671 4.106079 3.811262 4.920086 5.005133 4.185262 3.916531 6.461066 2.511177 2.531982 5.193425 4.870196 7.706885 8.029374 7.063460 7.389150 0.000000 5.201485 5.409917 2.832802 4.243328 3.411932 2.930383 5.342375 2.165674 4.682162 6.528829 6.200557 1.112633 2.138533 4.366107 4.769130 3.116482 4.384079 2.604772 4.784321 4.233949 4.089364 2.828618 5.776965 3.085165 2.451144 4.357019 4.666041 7.229562 7.183884 6.792387 6.725829 1.778160 0.000000 5.233768 4.562069 4.302361 5.297987 2.839559 2.183951 5.335010 5.059665 6.746332 6.846981 7.615763 4.756596 3.489453 1.106683 2.187981 3.929032 3.498719 4.506435 5.462919 2.630255 3.119273 2.445477 4.760401 5.262954 6.093531 6.872470 7.270288 7.098865 7.342361 8.190442 8.436849 5.620763 5.053121 0.000000 5.832330 3.808311 4.127632 5.084363 2.685121 2.171881 5.505415 4.468728 6.547067 6.917829 7.491529 4.220978 2.910175 1.108875 2.172147 3.114156 2.819449 4.707795 4.931182 3.020540 2.376797 3.079243 4.955291 4.324389 5.574063 6.882692 6.837912 7.020550 7.636606 7.857298 8.437416 4.869200 4.881518 1.779335 0.000000 6.891914 2.957105 5.419762 6.799777 4.323184 2.858959 7.184237 5.641193 8.030839 8.728290 9.199647 4.640104 3.259332 2.187094 1.110502 3.009637 2.145473 5.402346 7.076031 4.546682 4.750242 2.763615 6.870586 5.993833 6.580777 7.945319 8.372156 9.143126 9.247138 9.815539 9.934625 5.224012 4.725703 2.519048 3.094729 0.000000 7.641257 2.597265 6.084742 7.293263 4.744277 3.539493 7.658125 6.277714 8.675570 9.158544 9.735870 5.467158 3.951263 2.209074 1.104086 3.445284 2.155369 6.353483 7.313491 4.960850 4.776560 3.913987 7.142446 6.328138 7.327415 8.803598 8.969992 9.369798 9.761969 10.208749 10.596669 5.949654 5.864052 2.561149 2.516591 1.779344 0.000000 7.670033 2.625944 4.958172 6.328308 4.611747 3.539975 7.470053 4.045339 7.171142 8.756955 8.605798 2.750018 2.151740 3.952815 3.533558 1.098025 2.191180 5.301617 6.342347 5.568495 4.662551 4.073789 7.498716 4.068772 4.747762 7.231779 6.968488 9.139757 9.585292 8.932011 9.378755 2.391996 3.352920 5.024094 4.097266 3.932476 4.322579 0.000000 0.991329 9.254601 3.161882 2.713712 3.967376 5.018290 2.028245 4.459808 2.805979 2.660002 3.077541 5.380274 5.834108 6.156240 7.429017 7.196566 7.989650 2.615415 3.743260 3.576728 4.715293 4.702355 2.867965 5.157825 4.477589 2.371078 3.863690 3.697107 2.607730 4.153373 3.239926 6.352495 5.114586 5.972869 6.531441 7.391098 8.283442 7.898005 0.000000 C15H22O2 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 0 212.15929999999992 AuxInfo=1/0/N:11,9,10,12,8,14,15,5,16,6,13,3,17,4,7,2,1/CRV:9.3,11.3,13.3,16.1/rA:39OO1CCCCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4;s3;s4;s7;s9s10;s8;s6s12;s6;s14;s13;s2s15s16;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2539836 0.2052724 0.1858097 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= 10731 NPrTT= 53724 LenC2= 9676 LenP2D= 31719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.91D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.886605382890 -734.016831021196 -0.130225638306 -734.128473572374 -0.111642551178 -731.421004546278 2.707469026097 -733.953005605426 -2.532001059148 -734.247438021528 -0.294432416102 -734.257054652127 -0.009616630599 -734.258145639763 -0.001090987636 -734.258285693013 -0.000140053250 -734.258288459219 -0.000002766206 -734.258682545281 -0.000394086062 -734.258683054398 -0.000000509116 -734.258682926215 0.000000128183 -734.258683131492 -0.000000205277 -734.258683145295 -0.000000013803 -734.258683146715 -0.000000001420 -734.258683146941 -0.000000000225 -734.258683146970 -0.000000000029 -734.258683147 18 7.304466547862e+02 -4.169193516184e+03 1.474395263891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606968. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 3.47D+02 1.40D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 1.92D+02 3.89D+00. 117 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 3.53D-01 4.92D-02. 117 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 1.21D-04 8.09D-04. 57 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 7.26D-09 5.46D-06. 3 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 4.73D-13 5.11D-08. 1 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 4.32D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 529 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.756 3.715 147.591 6.223 1.700 119.250 357.609 0.853 240.109 33.733 -2.150 226.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2988.400S Thu Mar 8 11:33:57 2018 -18.75971 -18.73510 -9.97143 -9.94960 -9.92958 -9.91546 -9.90794 -9.90702 -9.90639 -9.90236 -9.90178 -9.90132 -9.90063 -9.89886 -9.89821 -9.89654 -9.89629 -0.92683 -0.92665 -0.78472 -0.76182 -0.72724 -0.70513 -0.67007 -0.65818 -0.64445 -0.61827 -0.57423 -0.54827 -0.54286 -0.52125 -0.50929 -0.49870 -0.46233 -0.45340 -0.43813 -0.42370 -0.41110 -0.40320 -0.39679 -0.38923 -0.38599 -0.38315 -0.36404 -0.35714 -0.34937 -0.34253 -0.34045 -0.33930 -0.32135 -0.31346 -0.31151 -0.30762 -0.30480 -0.29821 -0.29206 -0.28744 -0.28288 -0.27457 -0.26773 -0.26104 -0.22476 -0.21770 -0.18252 -0.08106 0.01889 0.02751 0.06815 0.07764 0.08219 0.09272 0.09555 0.09980 0.10642 0.11227 0.11411 0.11705 0.13014 0.13257 0.14110 0.14297 0.14741 0.14905 0.15829 0.15912 0.16029 0.16675 0.17170 0.17534 0.18098 0.18718 0.19073 0.19545 0.19762 0.20260 0.21596 0.22440 0.23035 0.23943 0.24754 0.25115 0.25471 0.26046 0.27109 0.27357 0.27696 0.28280 0.28839 0.29202 0.30848 0.31535 0.32227 0.32977 0.33656 0.34007 0.34493 0.35802 0.36383 0.37069 0.37479 0.37951 0.38951 0.39648 0.40887 0.41946 0.42097 0.43047 0.44288 0.44830 0.45588 0.47033 0.47158 0.47623 0.48872 0.49366 0.51346 0.51639 0.52256 0.54067 0.54908 0.55378 0.57481 0.58367 0.59997 0.61073 0.62591 0.63692 0.66450 0.68878 0.71341 0.73066 0.74366 0.76810 0.78899 0.81268 0.82284 0.84744 0.86607 0.87962 0.89968 0.90760 0.92311 0.93936 0.94535 0.95446 0.96657 0.99080 1.00325 1.01157 1.02300 1.02823 1.04214 1.06570 1.07469 1.08794 1.09822 1.10730 1.12391 1.13004 1.14375 1.15329 1.17961 1.18979 1.21535 1.23184 1.26092 1.27939 1.30305 1.31124 1.34991 1.36365 1.43394 1.50341 1.54601 1.59399 1.70324 1.73595 22.37451 22.47745 22.52992 22.58180 22.58554 22.59891 22.62151 22.63431 22.66058 22.67031 22.68276 22.68950 22.70764 22.72905 22.74477 41.51956 41.56995 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 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 -0.443987 -0.238018 0.009392 -0.118509 -0.511975 -0.206412 -0.156591 -0.467066 -0.516319 -0.512929 -0.441357 -0.626855 0.526097 -0.446774 -0.530669 -0.570957 0.184529 0.211492 0.219901 0.249176 0.201883 0.234378 0.255741 0.210928 0.223414 0.190007 0.237377 0.229617 0.232299 0.226389 0.213672 0.233855 0.219749 0.214866 0.211235 0.225627 0.243668 0.255606 0.327518 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 -0.116469 -0.238018 0.220884 0.101391 -0.060916 0.027966 0.099151 -0.032724 -0.088934 -0.051013 -0.001295 -0.173251 0.526097 -0.020673 -0.061374 -0.315351 0.184529 0.00000 2.44810911e+00 3.78543885e-01 2.16652893e-01 2.21755937e+02 3.71456863e+00 1.47591288e+02 6.22348954e+00 1.69967713e+00 1.19249992e+02 -12.0715 -0.0006 0.0001 0.0004 4.7349 15.3043 25.8276 35.1332 36.7260 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6148 35.0480 36.5531 86.1111 96.1247 118.3207 147.9299 180.8750 209.5470 226.7582 253.7914 272.0441 275.8108 322.3002 359.9252 389.8542 421.6794 436.8371 448.3920 461.3858 502.1020 527.7826 572.4476 609.5341 636.5664 680.8792 715.6954 735.8906 757.2530 778.2224 802.8925 843.5085 855.8823 863.4856 882.0427 892.5972 902.5790 916.2243 935.7253 965.3923 981.2661 993.3981 1003.3298 1017.5569 1051.3038 1061.3924 1070.6179 1081.5764 1101.2128 1109.6157 1115.6426 1118.2194 1135.2458 1150.6965 1167.4509 1184.4063 1195.7632 1202.5876 1212.7790 1221.8707 1233.0482 1244.5415 1262.6328 1264.8384 1268.7181 1279.6336 1287.7751 1296.4729 1305.4100 1307.5603 1313.2567 1318.4644 1325.0148 1334.1828 1342.6552 1346.8922 1360.2496 1372.6175 1374.3290 1443.0332 1450.3281 1458.7143 1462.0091 1468.5258 1473.9320 1475.5892 1487.2004 1584.7502 1628.8662 2914.3193 2941.7736 2942.8367 2950.9416 2959.8285 2964.8271 2970.8352 2974.8511 2979.6732 2999.2828 3014.0783 3035.3287 3037.9292 3039.7402 3045.8503 3048.5115 3061.9608 3065.3063 3071.6390 3081.6864 3119.6105 3549.3189 2.1913 4.3546 3.6186 3.3639 4.2692 2.6009 3.3068 3.2884 2.2679 4.3757 2.7070 2.1271 1.3907 2.3886 2.9517 2.5977 3.0274 3.5197 3.5622 4.0596 3.2697 2.4819 2.7012 2.5651 3.0837 2.9777 3.3729 2.6068 1.4876 2.0261 3.1074 1.9147 2.4846 1.7672 1.8155 2.3731 2.1778 1.5581 2.1813 1.7221 1.9747 2.0159 2.3638 2.0046 2.8185 2.4221 1.8103 2.1943 1.7312 1.4953 1.7296 1.6788 1.8950 1.8516 1.3526 1.6226 1.4194 1.5046 1.3043 1.4271 1.3204 1.4428 1.3226 1.3303 1.5584 1.3624 1.3385 1.3191 1.3805 1.4138 1.3815 1.4572 1.5332 1.4720 1.5696 1.5403 1.9667 1.6785 1.1662 1.0828 1.0889 1.0896 1.0765 1.0901 1.0836 1.0838 1.0943 9.9157 7.8353 1.0799 1.0682 1.0777 1.0752 1.0670 1.0701 1.0671 1.0657 1.0607 1.0606 1.0640 1.0930 1.0987 1.1008 1.0987 1.0985 1.0980 1.0951 1.0921 1.1003 1.0914 1.0659 0.0008 0.0032 0.0028 0.0147 0.0232 0.0215 0.0426 0.0634 0.0587 0.1326 0.1027 0.0927 0.0623 0.1462 0.2253 0.2326 0.3172 0.3957 0.4220 0.5092 0.4857 0.4073 0.5215 0.5615 0.7362 0.8133 1.0179 0.8317 0.5026 0.7230 1.1802 0.8027 1.0723 0.7763 0.8322 1.1140 1.0453 0.7706 1.1253 0.9456 1.1203 1.1721 1.4020 1.2229 1.8353 1.6076 1.2225 1.5123 1.2369 1.0847 1.2684 1.2368 1.4390 1.4445 1.0862 1.3411 1.1957 1.2821 1.1303 1.2554 1.1828 1.3167 1.2423 1.2539 1.4780 1.3144 1.3078 1.3063 1.3861 1.4242 1.4038 1.4925 1.5859 1.5438 1.6671 1.6464 2.1440 1.8633 1.2978 1.3284 1.3495 1.3660 1.3557 1.3851 1.3870 1.3903 1.4260 14.6722 12.2483 5.4040 5.4464 5.4988 5.5165 5.5075 5.5420 5.5487 5.5568 5.5485 5.6213 5.6950 5.9332 5.9745 5.9928 6.0056 6.0147 6.0655 6.0627 6.0709 6.1565 6.2579 7.9112 0.5795 3.1129 1.3651 1.8052 0.2628 0.3920 0.2035 5.4419 0.3720 0.8944 1.3338 39.9259 114.7702 2.5883 5.1934 3.7040 9.7542 3.0391 4.7036 2.6639 1.3019 1.7245 2.0419 5.1934 1.0319 3.8666 5.5254 3.6755 1.5968 2.7423 29.6232 5.0322 5.2718 4.0826 7.0399 19.0321 7.2145 17.5655 20.0896 8.9581 13.4376 7.6003 2.2130 0.7678 3.0224 5.7927 3.7992 6.1819 3.0019 26.4269 16.0137 9.1679 12.1189 9.1003 5.2745 0.6755 7.0863 44.2600 5.1150 1.7556 0.4818 3.2168 30.1720 10.7608 22.0653 1.4391 2.8540 1.2729 1.0716 0.0947 1.5957 13.3467 7.9535 0.7029 0.7136 6.0304 4.0948 2.6509 23.6798 14.0763 14.5902 0.6932 5.3625 9.2578 1.5498 19.5001 6.3386 176.3822 178.4332 8.4788 17.6730 2.0748 5.8695 1.3258 43.4369 16.4169 54.7091 65.9134 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