Gaussian 09 GINC-KIMIK2032 CBGUSER 000260966 EM64L-G09RevD.01 16-Feb-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 184.14919999999995 0 1 AuxInfo=1/0/N:12,7,15,8,5,4,3,10,13,9,2,11,6,14,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3/rA:37OCCCCC3CCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s6;s6;s9;s8;s10;s1s11s13;s11;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20293.inp" -scrdir="/scratch/" chk=000260966.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 000260966 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 16 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 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 15 15 15 14 37 3 6 7 16 4 17 18 5 19 20 8 21 22 9 10 23 24 25 12 26 27 11 28 13 29 14 15 30 31 32 14 33 34 35 36 1.3814 0.9864 1.5439 1.516 1.5349 1.1211 1.5339 1.1069 1.1064 1.5342 1.1066 1.1087 1.5353 1.107 1.1067 1.4067 1.3999 1.0964 1.0953 1.0949 1.5272 1.1078 1.1075 1.3961 1.0899 1.3989 1.0889 1.4149 1.491 1.0956 1.0959 1.0958 1.3974 1.085 1.0983 1.1023 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 3 3 3 6 6 7 2 2 2 4 4 17 3 3 3 5 5 19 4 4 4 8 8 21 2 2 9 2 2 2 23 23 24 5 5 5 12 12 26 6 6 11 6 6 13 9 9 14 8 8 8 30 30 31 10 10 14 1 1 11 11 11 11 34 34 35 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 37 6 7 16 7 16 16 4 17 18 17 18 18 5 19 20 19 20 20 8 21 22 21 22 22 9 10 10 23 24 25 24 25 25 12 26 27 26 27 27 11 28 28 13 29 29 14 15 15 30 31 32 31 32 32 14 33 33 11 13 13 34 35 36 35 36 36 111.5072 111.5405 110.6753 107.7498 110.2584 108.8297 107.6564 111.9259 109.1869 110.0846 109.8543 109.9049 105.6923 111.4344 110.0067 109.6242 109.9395 109.9489 105.7295 111.4378 109.9337 110.0355 109.7353 109.7952 105.7463 120.7809 119.7242 119.4947 110.9764 111.9688 111.3542 107.1344 107.6309 107.5536 111.7341 109.8066 109.8717 109.7153 109.7219 105.8198 121.4039 119.4011 119.195 120.6336 120.2473 119.119 117.5594 121.4576 120.983 111.1777 111.585 111.6156 107.4105 107.4438 107.381 118.742 120.3221 120.936 115.8552 121.9784 122.1664 111.4475 111.7138 111.4035 107.1248 107.7923 107.1191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 6 6 6 7 7 7 16 16 16 3 3 7 7 16 16 3 3 3 6 6 6 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 10 10 2 2 9 9 5 5 5 26 26 26 27 27 27 6 6 28 28 6 6 29 29 9 9 15 15 9 9 9 14 14 14 10 10 33 33 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 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 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 14 14 14 14 11 13 4 17 18 4 17 18 4 17 18 9 10 9 10 9 10 23 24 25 23 24 25 23 24 25 5 19 20 5 19 20 5 19 20 8 21 22 8 21 22 8 21 22 12 26 27 12 26 27 12 26 27 11 28 11 28 13 29 13 29 30 31 32 30 31 32 30 31 32 14 15 14 15 14 33 14 33 1 13 1 13 34 35 36 34 35 36 1 11 1 11 -179.9373 0.0641 63.9465 -174.2023 -58.5977 -172.9031 -51.0519 64.5527 -55.4392 66.4119 -177.9834 60.8695 -119.307 -62.5181 117.3054 179.613 -0.5635 -177.6704 -58.0081 62.4494 -53.7809 65.8814 -173.661 64.8085 -175.5293 -55.0717 178.929 56.7316 -59.1252 57.4615 -64.7359 179.4073 -58.4245 179.378 63.5213 179.8113 57.921 -58.1523 -57.9525 -179.8428 64.0839 58.0536 -63.8367 -179.91 179.972 -58.0517 57.9419 -58.023 63.9533 179.9469 57.7968 179.7731 -64.2333 179.8104 -0.2616 -0.0134 179.9145 -179.8022 0.1929 0.0236 -179.9813 179.8823 59.9904 -60.163 57.8534 -62.0384 177.8082 -58.0016 -177.8935 61.9531 -0.0109 179.9599 -179.939 0.0318 -0.0088 179.9779 179.9961 -0.0173 -179.9724 0.0262 0.0566 -179.9447 59.884 179.6837 -60.554 -120.1462 -0.3465 119.4158 179.9819 -0.0166 -0.0047 179.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 206 222 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8218 LenP2D= 26682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.94D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00281 0.00301 0.00306 0.00334 0.00405 0.00556 0.00820 0.01463 0.01555 0.01934 0.01980 0.02016 0.02061 0.02078 0.02097 0.02114 0.02123 0.03422 0.03431 0.03472 0.03563 0.03915 0.04762 0.04777 0.04796 0.04808 0.05014 0.05464 0.05478 0.05517 0.05568 0.05787 0.07258 0.07272 0.08399 0.08412 0.08434 0.08548 0.12224 0.12260 0.12278 0.12388 0.14329 0.15743 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16018 0.16083 0.16313 0.17247 0.18364 0.21646 0.21905 0.21958 0.22493 0.22933 0.23586 0.24224 0.24923 0.25021 0.25344 0.28556 0.28957 0.29035 0.29185 0.29492 0.30260 0.31401 0.31789 0.32812 0.32835 0.32865 0.32880 0.32936 0.32955 0.33001 0.33126 0.33434 0.33581 0.33861 0.33945 0.34080 0.34143 0.34173 0.34202 0.34273 0.34704 0.34916 0.35283 0.36141 0.39228 0.41528 0.42821 0.44780 0.45545 0.47158 0.48951 0.50337 RFO step: Lambda=-2.47340752D-08. 1 2 3 0.00167194 0.00000212 0.00000000 0.00000174 0.00000002 0.00000002 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.67204 1.86886 2.94265 2.89423 2.93288 2.09828 2.91843 2.09742 2.09751 2.92050 2.09916 2.09439 2.92130 2.09840 2.09865 2.68115 2.67533 2.08801 2.09045 2.09053 2.91797 2.09590 2.09642 2.67308 2.07539 2.66796 2.07241 2.68522 2.86939 2.08948 2.09102 2.09119 2.67177 2.07603 2.09038 2.07944 2.09047 1.92550 1.96177 1.93105 1.87016 1.94356 1.87484 1.87807 1.98848 1.89404 1.90540 1.90714 1.90930 1.85472 1.97581 1.90585 1.90861 1.90622 1.90811 1.85536 1.97441 1.90673 1.91306 1.90545 1.90635 1.85395 2.11712 2.11113 2.05491 1.94065 1.93777 1.93284 1.87879 1.89085 1.88071 1.97314 1.90307 1.90497 1.91279 1.91208 1.85396 2.14662 2.08317 2.05339 2.11066 2.08764 2.08488 2.05028 2.11944 2.11347 1.94723 1.93621 1.93754 1.88130 1.88120 1.87754 2.09197 2.09461 2.09661 2.04453 2.12672 2.11194 1.93700 1.93876 1.93781 1.88834 1.87159 1.88794 3.14022 -0.00102 1.09700 -3.05741 -1.04297 -3.00131 -0.87253 1.14191 -0.95868 1.17010 -3.09865 1.07360 -2.07441 -1.10441 2.03076 3.12651 -0.02150 3.10911 -1.08273 1.00585 -0.97894 1.11240 -3.08220 1.07136 -3.12048 -1.03190 -3.13759 1.01796 -1.00553 1.02406 -1.10357 -3.12706 -0.99976 -3.12740 1.13230 -3.13827 1.01858 -1.00620 -1.01084 -3.13718 1.12123 1.01257 -1.11376 -3.13855 -3.13136 -0.99913 1.01912 -1.00431 1.12792 -3.13701 1.01601 -3.13495 -1.11669 3.13669 -0.00560 0.00131 -3.14097 -3.13567 0.00740 -0.00028 -3.14039 3.13994 1.04207 -1.04460 1.01316 -1.08471 3.11181 -1.01453 -3.11239 1.08412 -0.00113 3.14142 3.14115 0.00051 -0.00089 -3.14115 3.13923 -0.00103 -3.14133 -0.00010 -0.00070 3.14054 1.03630 3.13793 -1.04359 -2.10430 -0.00267 2.09900 -3.14088 0.00108 -0.00062 3.14134 -0.00004 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00060 0.00065 0.00063 0.00063 0.00068 0.00066 0.00069 0.00075 0.00072 0.00068 0.00066 0.00065 0.00062 0.00061 0.00059 0.00062 0.00061 0.00059 -0.00009 -0.00004 0.00005 0.00010 0.00003 0.00013 -0.00012 -0.00001 0.00023 0.00025 0.00023 0.00025 0.00027 0.00025 0.00024 0.00026 0.00024 0.00002 0.00004 -0.00003 -0.00001 0.00010 0.00011 0.00000 0.00000 -0.00005 -0.00003 -0.00007 -0.00005 0.00099 0.00091 0.00092 0.00101 0.00093 0.00094 -0.00001 -0.00003 -0.00002 -0.00003 0.00004 -0.00003 0.00004 0.00008 0.00000 -0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00003 0.00003 0.00006 0.00000 0.00002 -0.00006 0.00003 0.00001 0.00006 -0.00002 0.00003 0.00000 -0.00001 -0.00012 0.00003 0.00002 0.00002 0.00003 -0.00002 0.00002 0.00004 0.00001 0.00004 0.00003 0.00013 -0.00005 -0.00004 -0.00003 -0.00005 -0.00011 0.00013 0.00003 0.00002 -0.00004 -0.00003 0.00006 -0.00003 -0.00006 0.00007 -0.00005 0.00001 0.00001 -0.00004 0.00006 -0.00002 0.00000 -0.00001 -0.00001 -0.00007 0.00009 -0.00003 0.00004 0.00009 -0.00004 -0.00007 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00004 -0.00004 -0.00007 0.00001 0.00006 -0.00001 -0.00007 0.00008 -0.00002 -0.00007 0.00009 0.00001 0.00002 0.00006 -0.00004 -0.00004 -0.00001 -0.00008 0.00007 0.00002 -0.00007 -0.00003 0.00009 0.00007 0.00005 0.00006 -0.00017 0.00005 -0.00008 -0.00010 -0.00012 0.00013 0.00018 0.00024 0.00019 0.00024 0.00030 0.00018 0.00023 0.00028 0.00000 -0.00011 -0.00016 -0.00027 -0.00005 -0.00017 0.00070 0.00065 0.00075 0.00080 0.00075 0.00085 0.00071 0.00066 0.00076 0.00178 0.00168 0.00172 0.00167 0.00156 0.00160 0.00171 0.00160 0.00164 0.00096 0.00101 0.00101 0.00101 0.00106 0.00106 0.00103 0.00108 0.00108 0.00087 0.00087 0.00081 0.00081 0.00081 0.00075 0.00079 0.00079 0.00073 -0.00009 -0.00005 0.00002 0.00006 0.00004 0.00011 -0.00008 0.00000 0.00029 0.00033 0.00029 0.00030 0.00034 0.00030 0.00032 0.00036 0.00032 0.00003 0.00004 -0.00001 0.00000 0.00008 0.00008 0.00001 0.00001 -0.00006 -0.00003 -0.00007 -0.00004 0.00122 0.00109 0.00107 0.00123 0.00110 0.00108 0.00000 -0.00002 0.00000 -0.00003 2.67208 1.86883 2.94269 2.89431 2.93288 2.09824 2.91842 2.09744 2.09750 2.92048 2.09917 2.09442 2.92129 2.09840 2.09866 2.68112 2.67535 2.08808 2.09045 2.09055 2.91791 2.09592 2.09643 2.67314 2.07537 2.66800 2.07241 2.68521 2.86927 2.08950 2.09103 2.09122 2.67180 2.07600 2.09041 2.07949 2.09047 1.92554 1.96179 1.93118 1.87012 1.94351 1.87481 1.87802 1.98837 1.89417 1.90542 1.90716 1.90926 1.85469 1.97587 1.90582 1.90855 1.90629 1.90806 1.85537 1.97442 1.90669 1.91312 1.90543 1.90635 1.85394 2.11711 2.11106 2.05500 1.94061 1.93781 1.93293 1.87875 1.89078 1.88072 1.97316 1.90305 1.90496 1.91279 1.91213 1.85392 2.14655 2.08318 2.05345 2.11065 2.08757 2.08497 2.05026 2.11937 2.11356 1.94723 1.93623 1.93760 1.88126 1.88117 1.87753 2.09188 2.09468 2.09663 2.04446 2.12669 2.11203 1.93707 1.93882 1.93788 1.88817 1.87164 1.88786 3.14012 -0.00114 1.09713 -3.05723 -1.04273 -3.00112 -0.87229 1.14221 -0.95850 1.17032 -3.09836 1.07360 -2.07453 -1.10457 2.03049 3.12646 -0.02167 3.10981 -1.08208 1.00660 -0.97814 1.11315 -3.08135 1.07207 -3.11982 -1.03114 -3.13581 1.01964 -1.00381 1.02573 -1.10201 -3.12546 -0.99805 -3.12579 1.13395 -3.13732 1.01959 -1.00520 -1.00984 -3.13611 1.12228 1.01360 -1.11268 -3.13747 -3.13049 -0.99826 1.01993 -1.00350 1.12873 -3.13627 1.01680 -3.13416 -1.11597 3.13660 -0.00565 0.00133 -3.14091 -3.13564 0.00751 -0.00035 -3.14039 3.14023 1.04240 -1.04431 1.01346 -1.08437 3.11211 -1.01421 -3.11203 1.08444 -0.00109 3.14147 3.14114 0.00051 -0.00081 -3.14107 3.13924 -0.00102 -3.14139 -0.00013 -0.00076 3.14050 1.03752 3.13902 -1.04252 -2.10307 -0.00157 2.10008 -3.14088 0.00106 -0.00062 3.14132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.008028 0.001672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.160270e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 15 15 15 14 37 3 6 7 16 4 17 18 5 19 20 8 21 22 9 10 23 24 25 12 26 27 11 28 13 29 14 15 30 31 32 14 33 34 35 36 1.414 0.989 1.5572 1.5316 1.552 1.1104 1.5444 1.1099 1.11 1.5455 1.1108 1.1083 1.5459 1.1104 1.1106 1.4188 1.4157 1.1049 1.1062 1.1063 1.5441 1.1091 1.1094 1.4145 1.0982 1.4118 1.0967 1.421 1.5184 1.1057 1.1065 1.1066 1.4138 1.0986 1.1062 1.1004 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 3 3 3 6 6 7 2 2 2 4 4 17 3 3 3 5 5 19 4 4 4 8 8 21 2 2 9 2 2 2 23 23 24 5 5 5 12 12 26 6 6 11 6 6 13 9 9 14 8 8 8 30 30 31 10 10 14 1 1 11 11 11 11 34 34 35 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 37 6 7 16 7 16 16 4 17 18 17 18 18 5 19 20 19 20 20 8 21 22 21 22 22 9 10 10 23 24 25 24 25 25 12 26 27 26 27 27 11 28 28 13 29 29 14 15 15 30 31 32 31 32 32 14 33 33 11 13 13 34 35 36 35 36 36 110.3233 112.401 110.6409 107.1525 111.3577 107.4203 107.6057 113.9316 108.5206 109.1711 109.2711 109.3947 106.2675 113.2058 109.1972 109.3555 109.2184 109.3266 106.3043 113.1255 109.2476 109.6101 109.1741 109.2258 106.2235 121.3023 120.959 117.7377 111.1909 111.0262 110.7436 107.647 108.3375 107.7567 113.0524 109.0378 109.147 109.5946 109.5544 106.2241 122.9923 119.3571 117.6506 120.9318 119.6132 119.4549 117.4721 121.4348 121.093 111.568 110.9369 111.0127 107.7906 107.7851 107.5752 119.8609 120.0121 120.127 117.1428 121.8521 121.0051 110.9817 111.0829 111.0286 108.1939 107.2342 108.1711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 6 6 6 7 7 7 16 16 16 3 3 7 7 16 16 3 3 3 6 6 6 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 10 10 2 2 9 9 5 5 5 26 26 26 27 27 27 6 6 28 28 6 6 29 29 9 9 15 15 9 9 9 14 14 14 10 10 33 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 14 14 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 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 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 14 14 14 11 13 4 17 18 4 17 18 4 17 18 9 10 9 10 9 10 23 24 25 23 24 25 23 24 25 5 19 20 5 19 20 5 19 20 8 21 22 8 21 22 8 21 22 12 26 27 12 26 27 12 26 27 11 28 11 28 13 29 13 29 30 31 32 30 31 32 30 31 32 14 15 14 15 14 33 14 33 1 13 1 13 34 35 36 34 35 36 1 11 1 179.9212 -0.0583 62.8536 -175.1765 -59.7575 -171.9624 -49.9926 65.4265 -54.9283 67.0416 -177.5394 61.5127 -118.855 -63.2782 116.3541 179.1359 -1.2318 178.1389 -62.036 57.6312 -56.0892 63.7359 -176.5969 61.3844 -178.7905 -59.1233 -179.7706 58.3248 -57.6125 58.6745 -63.2301 -179.1674 -57.282 -179.1866 64.8761 -179.8099 58.3603 -57.6512 -57.9171 -179.7469 64.2415 58.0159 -63.814 -179.8255 -179.4138 -57.2461 58.3914 -57.5427 64.625 -179.7376 58.213 -179.6193 -63.9819 179.719 -0.3207 0.0753 -179.9644 -179.6609 0.4238 -0.0158 -179.9312 179.9053 59.7063 -59.8512 58.0498 -62.1491 178.2933 -58.1281 -178.327 62.1154 -0.0646 179.9903 179.9745 0.0294 -0.0508 -179.9746 179.8647 -0.0592 -179.9852 -0.0055 -0.0399 179.9398 59.3758 179.7899 -59.7933 -120.5673 -0.1532 120.2636 -179.9594 0.0619 -0.0357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:12,7,15,8,5,4,3,10,13,9,2,11,6,14,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3/rA:37OCCCCC3CCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s6;s6;s9;s8;s10;s1s11s13;s11;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.680513 0.000000 6.409207 1.543920 0.000000 6.408230 2.550530 1.533910 0.000000 7.521600 3.913516 2.535100 1.534225 0.000000 4.164572 1.515980 2.529939 3.065479 4.472021 0.000000 6.370761 1.534922 2.532409 3.900134 5.063331 2.503116 0.000000 7.934264 5.086767 3.900717 2.536287 1.535285 5.424110 6.393682 0.000000 3.639745 2.541584 3.112627 3.735373 4.872319 1.406696 3.096142 5.866737 0.000000 3.688034 2.522349 3.600091 3.693101 5.171665 1.399860 3.559982 5.817990 2.424339 0.000000 2.369638 3.832504 4.414550 4.769663 5.845908 2.444291 4.389553 6.621097 1.396107 2.823501 0.000000 9.208383 6.409317 5.069997 3.897101 2.534911 6.811761 7.596980 1.527166 7.113122 7.300948 7.851142 0.000000 2.430163 3.815215 4.773018 4.732851 6.099255 2.431521 4.729968 6.575111 2.805331 1.398927 2.461689 8.022796 0.000000 1.381433 4.300190 5.079748 5.169190 6.376906 2.784250 5.042686 6.927044 2.403960 2.406178 1.414925 8.262869 1.397380 0.000000 2.785125 5.059213 5.428628 5.837052 6.680730 3.816412 5.411920 7.458192 2.518890 4.314442 1.490994 8.519220 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5.614293 6.228686 2.182452 6.180106 6.460978 7.020675 5.405041 4.779539 4.440525 3.118493 2.569894 2.533861 3.092856 7.491470 6.910931 6.983777 0.000000 8.468807 5.299435 4.247917 2.809078 2.178409 5.746428 6.645434 1.109376 6.416583 5.994349 7.227232 2.182137 6.838769 7.402246 8.217483 5.127411 4.437805 4.782162 2.578831 3.135487 3.093516 2.532085 7.445828 7.074719 6.692012 1.774362 0.000000 4.571865 2.775294 3.031135 3.919046 4.842327 2.178754 3.043166 6.024992 1.098247 3.424813 2.156141 7.137008 3.900315 3.412280 2.735207 3.831736 3.892896 2.403612 4.735564 3.608537 4.471002 5.422244 3.544217 2.471813 3.972880 5.822209 6.585725 0.000000 4.639374 2.769013 3.889898 3.895443 5.416890 2.177465 3.850161 6.002097 3.425544 1.096674 3.945383 7.537724 2.172251 3.436026 5.463796 2.334320 4.630814 4.567723 3.623844 3.516868 5.914306 5.984275 3.708239 4.576602 4.561306 5.750536 5.832949 4.338861 0.000000 9.863899 7.376938 6.096334 4.778778 3.541006 7.692442 8.642880 2.205028 8.017217 8.062079 8.665510 1.105704 8.700287 8.979562 9.331309 7.428443 6.270289 6.260552 4.936943 4.933160 3.817904 3.823401 9.547955 8.844409 8.699247 2.531041 2.531047 8.011070 8.092062 0.000000 9.312381 6.734566 5.313983 4.279752 2.843338 7.054782 7.843508 2.197679 7.135131 7.695664 7.827635 1.106518 8.342321 8.398554 8.304030 7.038271 5.506163 5.192437 4.811835 4.463390 2.613617 3.169675 8.827852 7.844046 7.930961 2.548291 3.108160 6.923854 7.926008 1.787346 0.000000 10.205725 6.744816 5.319770 4.287869 2.845672 7.379285 7.805190 2.198711 7.756825 7.979773 8.649118 1.106612 8.845205 9.147757 9.344712 6.826978 5.211399 5.490255 4.479749 4.814331 3.163304 2.622718 8.789870 7.990599 7.674620 3.109034 2.548780 7.582010 7.987229 1.787360 1.785625 0.000000 2.723021 4.744106 5.741608 5.591810 6.958940 3.452674 5.696313 7.306202 3.900713 2.179844 3.460577 8.780895 1.098585 2.182892 4.741538 4.686300 6.693030 6.078064 5.572756 4.790946 7.226178 7.772778 5.422723 6.095254 6.629749 6.701440 7.296875 4.998895 2.500599 9.189800 9.011142 9.465868 0.000000 3.617486 5.320734 5.794447 6.466469 7.322530 4.228091 5.385169 8.280192 2.878836 4.872537 2.175334 9.318572 4.507439 3.292305 1.106183 6.251550 6.682408 5.138740 7.260033 5.864451 6.806460 8.041383 5.458125 4.712466 6.403538 7.814723 8.915343 2.790107 5.949795 10.074965 8.946078 9.928643 5.414741 0.000000 2.358514 6.025293 6.481939 6.772670 7.626970 4.661532 6.464693 8.290123 3.467296 4.874671 2.172216 9.353156 4.066253 2.654885 1.100394 6.805052 7.505513 5.954650 7.496175 5.933008 7.171606 8.512874 6.506788 6.000066 7.531402 7.615017 8.894227 3.800636 5.949720 9.948228 9.006354 10.118365 4.752830 1.787354 0.000000 3.614172 5.326752 5.399871 5.715069 6.329158 4.230720 5.804146 7.089767 2.882307 4.873786 2.175958 8.008418 4.507342 3.291111 1.106227 6.251598 6.375691 4.674331 6.609667 4.984745 5.711671 7.175111 6.138414 5.208253 6.766491 6.512838 7.831033 2.795433 5.950594 8.687281 7.553443 8.723229 5.413812 1.781146 1.787132 0.000000 0.988961 6.222637 7.049557 6.963611 8.132125 4.710174 7.009929 8.461717 4.408417 3.920995 3.254501 9.784499 2.518489 1.987147 3.835463 6.499890 8.105701 7.039375 7.241965 6.003719 8.108467 9.069023 6.774368 7.067316 8.067994 7.682359 8.697621 5.365152 4.634246 10.170600 9.779450 10.601296 2.344352 4.579331 3.320681 4.576527 0.000000 0.7467840 0.2675458 0.2338894 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= 189 190 190 190 190 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8171 LenP2D= 26455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.34D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 190 190 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.667840194461 -620.793712210781 -0.125872016320 -621.046040841666 -0.252328630884 -621.049564842346 -0.003524000680 -621.063293395098 -0.013728552752 -621.063762286990 -0.000468891892 -621.063782276422 -0.000019989432 -621.063787890408 -0.000005613986 -621.063594489916 0.000193400492 -621.063594545643 -0.000000055727 -621.063594768007 -0.000000222364 -621.063594910855 -0.000000142849 -621.063594920605 -0.000000009750 -621.063594920935 -0.000000000330 -621.063594920962 -0.000000000027 -621.063594920972 -0.000000000011 -621.063594921 16 6.183029549254e+02 -3.402263816446e+03 1.183598956726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14654053e-03 -1.51940425e-02 4.81479523e-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 8 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 -0.017362047 0.016972281 0.000858466 0.002764246 -0.005648996 0.001484749 0.000274475 -0.002127852 0.004327782 -0.000062401 0.000285387 -0.005431103 -0.001451044 0.002599299 0.004931736 0.008806417 -0.007683102 0.003304029 -0.002373518 -0.005252269 0.001858464 0.000611180 0.000732245 -0.000389379 0.002783114 -0.002844094 0.002038660 -0.000275228 -0.000289753 0.005930555 -0.000609636 0.000364743 0.004257837 0.003452559 0.004563893 0.002061116 0.001301756 -0.001576588 0.000849009 0.003367211 -0.002994264 -0.005504626 -0.009720666 0.009794147 -0.007578436 -0.001781168 0.003035309 -0.006007053 0.001576761 -0.001344473 0.000861715 -0.001395573 0.001228192 -0.001193306 0.001347051 -0.001789221 0.001487993 0.000570878 -0.000015937 -0.001025873 -0.001183771 0.001393525 -0.001292247 0.001594803 -0.001617226 0.000929169 -0.005090675 -0.002143177 0.002476879 -0.000803530 0.002382968 -0.006612178 0.005768475 -0.005165224 -0.000010501 -0.001223617 -0.000016269 -0.000699646 0.000051831 -0.001403258 0.000708566 0.000913112 -0.000805935 -0.004783915 0.002785951 -0.002739050 0.003393103 0.003679077 0.005397591 0.003046072 -0.002062816 0.001945969 -0.006252213 0.004159861 -0.005599634 -0.000211828 -0.003616388 0.003251020 0.007470784 -0.000828593 -0.003819366 -0.003700333 0.000714437 -0.000689363 0.000667687 0.003875266 0.001157658 -0.003538230 -0.000557791 0.000460827 0.001286497 0.017362047 0.004122685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -621.069072926240 -621.069090367204 -0.000017440964 -621.069090353506 0.000000013698 -621.069090383774 -0.000000030267 -621.069090385515 -0.000000001741 -621.069090385766 -0.000000000251 -621.069090385793 -0.000000000027 -621.069090385800 -0.000000000007 -621.069090386 8 6.176817880602e+02 -3.375289186076e+03 1.170457962044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786960 -9.958497 -9.908318 -9.903215 -9.900138 -9.899675 -9.898578 -9.894281 -9.883889 -9.882873 -9.880475 -9.880221 -9.878827 -9.878059 -9.875230 -0.962871 -0.774560 -0.729357 -0.705934 -0.691173 -0.662845 -0.644123 -0.611602 -0.597772 -0.566884 -0.540459 -0.522192 -0.505534 -0.499105 -0.480574 -0.427317 -0.418724 -0.406252 -0.390468 -0.378989 -0.371234 -0.370053 -0.367857 -0.360462 -0.351742 -0.349157 -0.332255 -0.330281 -0.325915 -0.319350 -0.315025 -0.304612 -0.294343 -0.284715 -0.281362 -0.277517 -0.272427 -0.269351 -0.266513 -0.256235 -0.213632 -0.184412 -0.033466 -0.015659 0.035712 0.082940 0.093061 0.095986 0.099104 0.100632 0.110665 0.112950 0.117741 0.133125 0.142619 0.150943 0.154024 0.155598 0.157145 0.160367 0.169769 0.174214 0.176722 0.182232 0.184721 0.190235 0.190791 0.196009 0.200982 0.204559 0.211193 0.221561 0.228056 0.233643 0.242896 0.248034 0.252193 0.256009 0.262308 0.263373 0.273483 0.278958 0.282132 0.294372 0.302004 0.311354 0.313099 0.322655 0.331307 0.342959 0.352984 0.360118 0.365712 0.373138 0.376038 0.384763 0.394301 0.399312 0.408275 0.413681 0.419917 0.427031 0.434963 0.437626 0.462525 0.467869 0.473316 0.479208 0.498423 0.506475 0.511692 0.521360 0.530743 0.550302 0.563587 0.586578 0.604053 0.613914 0.642238 0.664508 0.695233 0.712252 0.721458 0.727569 0.764808 0.796317 0.818735 0.864098 0.876629 0.898797 0.910750 0.933209 0.942600 0.956384 0.974779 0.993024 1.004745 1.009967 1.024871 1.030006 1.047860 1.066868 1.077186 1.078106 1.087937 1.102575 1.123107 1.128650 1.148961 1.159000 1.170676 1.178198 1.191818 1.216807 1.229713 1.235909 1.244237 1.277440 1.341431 1.348543 1.393371 1.462612 1.528220 1.728406 22.322849 22.506430 22.553316 22.582668 22.604249 22.624339 22.641216 22.647601 22.672809 22.684074 22.696672 22.706207 22.728669 22.807381 41.525610 29.117067 15.956346 15.955265 15.954647 15.958343 15.954999 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13230 0.85945 0.94723 0.89873 1.16385 1.18033 1.10977 0.40726 0.42369 0.32317 1.17432 0.81404 0.72016 0.62369 0.85866 0.85576 0.90534 0.06324 0.04075 0.17354 1.17433 0.81417 0.72388 0.63965 0.87067 0.88976 0.88684 0.10638 0.13384 0.16622 1.17430 0.81420 0.72319 0.62259 0.88113 0.89058 0.88450 0.09385 0.13186 0.14722 1.17432 0.81423 0.72469 0.61274 0.87737 0.88508 0.88673 0.09936 0.11551 0.15628 1.17439 0.81397 0.75321 0.39491 0.83879 0.83527 0.91038 0.02354 0.02607 -0.34482 1.17427 0.81428 0.72507 0.70393 0.91644 0.87757 0.90443 0.22956 0.17071 0.21342 1.17431 0.81428 0.72455 0.60715 0.87472 0.88541 0.88878 0.09319 0.13709 0.15867 1.17435 0.81391 0.74616 0.57993 0.84691 0.84236 0.93201 0.17944 0.18019 0.22579 1.17439 0.81405 0.75108 0.55350 0.84362 0.83928 0.92925 0.19100 0.20412 0.16136 1.17437 0.81397 0.75170 0.40698 0.85116 0.84722 0.89020 0.03791 0.05414 -0.13639 1.17427 0.81436 0.72500 0.68422 0.88258 0.91082 0.90494 0.16851 0.22140 0.21116 1.17433 0.81412 0.74382 0.52928 0.86623 0.86186 0.90616 0.19715 0.19986 0.09447 1.17446 0.81390 0.76971 0.37186 0.78135 0.78402 0.96197 0.10694 0.11462 0.01057 1.17417 0.81432 0.72150 0.73399 0.92911 0.92566 0.88156 0.23234 0.22734 0.18267 0.51768 0.28030 0.51390 0.29378 0.51448 0.29053 0.51327 0.30749 0.51281 0.27406 0.51337 0.30017 0.51353 0.30261 0.51083 0.26257 0.51175 0.27642 0.51134 0.27741 0.51404 0.28852 0.51426 0.29202 0.51669 0.25130 0.51654 0.25082 0.51143 0.27398 0.51097 0.27911 0.51099 0.28009 0.51380 0.27384 0.50815 0.26644 0.50770 0.22468 0.50814 0.26711 0.48524 0.16100 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 O 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 -0.445776 -0.229497 -0.405726 -0.363414 -0.346309 0.574288 -0.729694 -0.358148 -0.521061 -0.461654 0.308738 -0.697255 -0.387269 0.110610 -0.822664 0.202018 0.192325 0.194983 0.179241 0.213128 0.186462 0.183859 0.226601 0.211827 0.211248 0.197444 0.193715 0.232009 0.232642 0.214587 0.209923 0.208923 0.212352 0.225404 0.267624 0.224754 0.353764 0.00000 6.71741733e-02 -8.50407297e-02 4.75520781e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1707 -0.2162 1.2087 1.2396 -94.4859 -93.7380 -85.6473 -3.7522 -5.5426 2.7961 -3.1955 -2.4476 5.6431 -3.7522 -5.5426 2.7961 -51.6373 -0.0297 17.0023 -12.9034 7.2619 34.0636 -36.7873 8.1808 12.9932 -17.6387 -4790.5889 -1447.9357 -662.9065 -102.0903 -120.7114 -31.2253 16.0999 -48.7837 8.0001 -1012.7742 -834.8507 -339.9035 81.1062 -43.0685 -41.7659 0 -621.0690904 4.138E-9 1.428E-5 -2.3757641,-1.8197439,4.1955081,-2.789657,-4.12081,2.0788146 C01 [X(C14H22O1)] 0.0671742 -0.0850407 0.4755208 @ 0.000032921 -0.000032594 0.000014987 0.000017704 -0.000018209 -0.000006722 -0.000003402 -0.000004956 0.000006349 0.000007774 0.000001992 -0.000011187 -0.000011518 0.000004918 0.000010003 -0.000021446 0.000025159 0.000021514 0.000012296 0.000024890 0.000009322 0.000022732 0.000002439 -0.000017281 0.000008029 0.000008907 -0.000019898 0.000009657 -0.000014793 -0.000001798 -0.000015480 0.000015809 -0.000032883 -0.000034793 -0.000013619 0.000010906 -0.000002331 0.000000437 -0.000004631 -0.000041634 0.000020527 0.000022553 0.000043712 -0.000037991 0.000053550 -0.000001898 0.000007707 -0.000012838 0.000010403 -0.000003743 -0.000003727 0.000006060 0.000004174 0.000001216 0.000001513 -0.000005034 0.000004191 -0.000010667 0.000003803 -0.000002651 -0.000001390 0.000005923 -0.000005091 0.000003826 -0.000002848 -0.000003336 -0.000015375 -0.000008680 0.000005348 0.000002447 -0.000001160 -0.000010218 0.000003981 -0.000011394 0.000000933 -0.000007750 0.000004653 0.000001333 -0.000000866 0.000000140 0.000003662 0.000002150 -0.000003414 0.000002027 0.000004028 -0.000002037 0.000002423 0.000005172 0.000010450 0.000003262 -0.000000840 0.000008992 -0.000010041 0.000009753 -0.000002191 -0.000005607 -0.000001864 0.000002005 0.000005030 -0.000021959 -0.000001715 -0.000005031 -0.000010921 0.000011387 -0.000004546 0.000000857 0.000002485 -0.000008402 -0.000000880 -0.000002417 -0.000012722 184.14919999999995 AuxInfo=1/0/N:12,7,15,8,5,4,3,10,13,9,2,11,6,14,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3/rA:37OCCCCC3CCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s6;s6;s9;s8;s10;s1s11s13;s11;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000260966 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:12,7,15,8,5,4,3,10,13,9,2,11,6,14,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3/rA:37OCCCCC3CCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s6;s6;s9;s8;s10;s1s11s13;s11;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20838.inp" -scrdir="/scratch/" chk=000260966-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 000260966 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 16 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 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 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 (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| 0.000054 0.000019 0.042921 0.012473 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.103284e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 966.0803418636 194 448 194 57 57 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 37 37 37 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 0 184.14919999999995 AuxInfo=1/0/N:12,7,15,8,5,4,3,10,13,9,2,11,6,14,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3/rA:37OCCCCC3CCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s6;s6;s9;s8;s10;s1s11s13;s11;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.788468 0.000000 6.539370 1.557185 0.000000 6.565893 2.600179 1.544364 0.000000 7.681934 3.980334 2.579623 1.545464 0.000000 4.257043 1.531560 2.566754 3.135546 4.552870 0.000000 6.505864 1.552015 2.556844 3.952104 5.132072 2.546720 0.000000 8.126515 5.179872 3.961771 2.579698 1.545884 5.534562 6.486512 0.000000 3.702336 2.572284 3.173199 3.809176 4.958542 1.418804 3.164525 5.975147 0.000000 3.752259 2.565299 3.657135 3.793881 5.279058 1.415721 3.619686 5.961416 2.426314 0.000000 2.419034 3.890266 4.496912 4.871224 5.952964 2.489894 4.478932 6.754721 1.414531 2.848745 0.000000 9.403740 6.522214 5.157105 3.959937 2.577492 6.936746 7.708366 1.544123 7.234023 7.457062 7.990784 0.000000 2.471500 3.866954 4.841484 4.844749 6.215811 2.460144 4.801174 6.732452 2.802127 1.411826 2.467347 8.188516 0.000000 1.413985 4.375039 5.174342 5.295522 6.505661 2.843501 5.142371 7.089824 2.423738 2.445382 1.420958 8.430284 1.413840 0.000000 2.850495 5.127838 5.519534 5.941983 6.787228 3.879761 5.510025 7.589903 2.558672 4.367151 1.518414 8.651149 3.862054 2.559921 0.000000 6.222662 1.110362 2.162770 2.775400 4.222651 2.144019 2.164285 5.243675 3.453439 2.596981 4.633828 6.654072 4.007148 4.828133 5.993902 0.000000 7.606764 2.180529 1.109906 2.179080 2.813626 3.507069 2.699585 4.252543 4.159884 4.560232 5.529423 5.282791 5.828935 6.225672 6.509109 2.523345 0.000000 6.399694 2.189066 1.109955 2.180717 2.804678 2.808114 2.834964 4.249439 2.880804 4.089001 4.168570 5.269957 5.079184 5.104714 4.931316 3.083193 1.775973 0.000000 6.979297 2.831326 2.178805 1.110825 2.180043 3.493143 4.210244 2.806932 4.467624 3.840186 5.504090 4.249976 4.985354 5.701707 6.722136 2.548646 2.527453 3.095699 0.000000 5.620938 2.827275 2.178982 1.108305 2.179574 2.772713 4.293291 2.808414 3.298276 3.241635 4.121486 4.245294 4.059004 4.431114 5.201321 3.089465 3.093749 2.541569 1.775817 0.000000 7.549029 4.266137 2.811275 2.180127 1.110427 4.686225 5.277968 2.179540 4.768549 5.577522 5.697756 2.801008 6.390532 6.437468 6.307049 4.759087 3.145741 2.578825 3.095810 2.532962 0.000000 8.613063 4.271029 2.811478 2.184914 1.110555 5.148828 5.211023 2.180307 5.643270 5.950504 6.768610 2.807138 7.020934 7.374434 7.612029 4.430576 2.588762 3.124872 2.541025 3.097993 1.776359 0.000000 6.348416 2.206668 3.526684 4.787468 6.087058 2.784301 1.104929 7.361137 3.453095 3.545029 4.571600 8.656875 4.626382 5.048051 5.651270 2.523619 3.727997 3.846626 4.918016 4.999936 6.277916 6.214149 0.000000 6.433673 2.205554 2.831568 4.310741 5.319601 2.842673 1.106216 6.747556 2.933473 4.108560 4.215142 7.864135 5.102313 5.139184 4.982706 3.097028 3.046973 2.660308 4.809329 4.572753 5.232486 5.439704 1.784842 0.000000 7.586768 2.201997 2.791674 4.198171 5.211754 3.508424 1.106261 6.606257 4.196548 4.515360 5.548489 7.735139 5.784128 6.208824 6.550367 2.502708 2.471143 3.192510 4.335973 4.782202 5.442352 5.054025 1.792711 1.787167 0.000000 7.376205 5.287698 4.241971 2.798260 2.176787 5.327326 6.691249 1.109101 5.655624 5.614293 6.228686 2.182452 6.180106 6.460979 7.020675 5.405041 4.779539 4.440525 3.118493 2.569894 2.533861 3.092856 7.491470 6.910931 6.983777 0.000000 8.468807 5.299434 4.247917 2.809078 2.178409 5.746428 6.645434 1.109377 6.416583 5.994349 7.227232 2.182138 6.838769 7.402246 8.217483 5.127410 4.437804 4.782162 2.578831 3.135487 3.093517 2.532085 7.445828 7.074719 6.692011 1.774363 0.000000 4.571865 2.775293 3.031134 3.919046 4.842327 2.178753 3.043165 6.024992 1.098248 3.424813 2.156140 7.137008 3.900315 3.412281 2.735208 3.831735 3.892896 2.403612 4.735563 3.608537 4.471002 5.422244 3.544217 2.471813 3.972880 5.822209 6.585724 0.000000 4.639374 2.769012 3.889898 3.895442 5.416890 2.177465 3.850161 6.002097 3.425543 1.096673 3.945382 7.537724 2.172251 3.436025 5.463796 2.334320 4.630814 4.567722 3.623844 3.516868 5.914307 5.984275 3.708239 4.576601 4.561306 5.750536 5.832949 4.338860 0.000000 9.863899 7.376938 6.096334 4.778778 3.541007 7.692442 8.642880 2.205028 8.017217 8.062079 8.665510 1.105704 8.700287 8.979562 9.331309 7.428443 6.270289 6.260552 4.936943 4.933160 3.817904 3.823401 9.547955 8.844409 8.699247 2.531041 2.531048 8.011070 8.092061 0.000000 9.312381 6.734566 5.313983 4.279752 2.843338 7.054782 7.843508 2.197679 7.135131 7.695664 7.827635 1.106517 8.342321 8.398554 8.304030 7.038271 5.506162 5.192437 4.811835 4.463390 2.613617 3.169675 8.827852 7.844046 7.930960 2.548290 3.108160 6.923854 7.926008 1.787346 0.000000 10.205725 6.744816 5.319770 4.287869 2.845671 7.379284 7.805190 2.198711 7.756826 7.979773 8.649118 1.106612 8.845205 9.147758 9.344712 6.826978 5.211399 5.490255 4.479749 4.814331 3.163303 2.622718 8.789870 7.990599 7.674619 3.109034 2.548780 7.582009 7.987228 1.787360 1.785624 0.000000 2.723021 4.744105 5.741607 5.591810 6.958940 3.452673 5.696313 7.306202 3.900712 2.179844 3.460576 8.780895 1.098585 2.182891 4.741538 4.686300 6.693030 6.078063 5.572756 4.790946 7.226179 7.772778 5.422722 6.095253 6.629749 6.701441 7.296875 4.998895 2.500599 9.189800 9.011142 9.465868 0.000000 3.617486 5.320734 5.794447 6.466469 7.322531 4.228091 5.385169 8.280192 2.878836 4.872537 2.175334 9.318573 4.507439 3.292305 1.106184 6.251549 6.682409 5.138740 7.260034 5.864451 6.806461 8.041383 5.458125 4.712466 6.403537 7.814724 8.915343 2.790107 5.949795 10.074965 8.946079 9.928643 5.414741 0.000000 2.358514 6.025294 6.481939 6.772671 7.626971 4.661533 6.464693 8.290123 3.467296 4.874672 2.172217 9.353157 4.066254 2.654886 1.100394 6.805052 7.505514 5.954650 7.496176 5.933008 7.171607 8.512875 6.506789 6.000066 7.531402 7.615017 8.894228 3.800636 5.949720 9.948228 9.006354 10.118365 4.752830 1.787355 0.000000 3.614172 5.326752 5.399871 5.715069 6.329158 4.230720 5.804146 7.089767 2.882307 4.873786 2.175958 8.008418 4.507342 3.291111 1.106226 6.251598 6.375691 4.674331 6.609667 4.984745 5.711672 7.175111 6.138414 5.208253 6.766491 6.512838 7.831033 2.795433 5.950593 8.687281 7.553443 8.723229 5.413811 1.781147 1.787131 0.000000 0.988960 6.222636 7.049557 6.963611 8.132125 4.710174 7.009929 8.461716 4.408417 3.920995 3.254501 9.784499 2.518489 1.987147 3.835463 6.499890 8.105701 7.039375 7.241965 6.003719 8.108467 9.069023 6.774368 7.067316 8.067994 7.682360 8.697621 5.365152 4.634246 10.170599 9.779450 10.601296 2.344352 4.579331 3.320681 4.576527 0.000000 C14H22O 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 0 184.14919999999995 AuxInfo=1/0/N:12,7,15,8,5,4,3,10,13,9,2,11,6,14,1/CRV:8.3,9.3,10.3,12.3,13.3,14.3/rA:37OCCCCC3CCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s5;s6;s6;s9;s8;s10;s1s11s13;s11;s2;s3;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7467841 0.2675457 0.2338894 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= 9045 NPrTT= 44932 LenC2= 8171 LenP2D= 26455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.34D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.695996961520 -620.813498059328 -0.117501097808 -621.051109901534 -0.237611842206 -621.054625330899 -0.003515429365 -621.068625102904 -0.013999772005 -621.069170266955 -0.000545164051 -621.069194751631 -0.000024484676 -621.069200682417 -0.000005930786 -621.069094301308 0.000106381109 -621.069094324624 -0.000000023316 -621.069094547367 -0.000000222743 -621.069094676849 -0.000000129482 -621.069094685533 -0.000000008685 -621.069094685820 -0.000000000287 -621.069094685889 -0.000000000069 -621.069094685887 0.000000000002 -621.069094686 16 6.176817628108e+02 -3.375289119356e+03 1.170457919996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 939524096 MDV= 760491839 LenX= 760491839 LenY= 760453762 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= 18915 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616161. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.81D-15 1.00D-09 XBig12= 2.38D+02 8.55D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 4.48D+01 1.52D+00. 111 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 1.22D-01 3.06D-02. 111 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 2.19D-05 4.08D-04. 48 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 2.95D-09 4.07D-06. 4 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 2.21D-13 3.65D-08. 1 vectors produced by pass 6 Test12= 7.81D-15 1.00D-09 XBig12= 2.64D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 497 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.995 24.895 146.117 2.004 0.734 149.445 249.046 72.250 240.937 2.251 -2.853 289.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2170S 2018-02-16T18:54:24.000+01:00 -18.78696 -9.95850 -9.90832 -9.90321 -9.90014 -9.89967 -9.89858 -9.89428 -9.88389 -9.88287 -9.88048 -9.88022 -9.87883 -9.87806 -9.87523 -0.96287 -0.77456 -0.72936 -0.70593 -0.69117 -0.66285 -0.64412 -0.61160 -0.59777 -0.56688 -0.54046 -0.52219 -0.50553 -0.49911 -0.48057 -0.42732 -0.41872 -0.40625 -0.39047 -0.37899 -0.37123 -0.37005 -0.36786 -0.36046 -0.35174 -0.34916 -0.33225 -0.33028 -0.32591 -0.31935 -0.31502 -0.30461 -0.29434 -0.28471 -0.28136 -0.27752 -0.27243 -0.26935 -0.26651 -0.25624 -0.21363 -0.18441 -0.03347 -0.01566 0.03571 0.08294 0.09306 0.09599 0.09910 0.10063 0.11066 0.11295 0.11774 0.13312 0.14262 0.15094 0.15402 0.15560 0.15714 0.16037 0.16977 0.17421 0.17672 0.18223 0.18472 0.19023 0.19079 0.19601 0.20098 0.20456 0.21119 0.22156 0.22806 0.23364 0.24290 0.24803 0.25219 0.25601 0.26231 0.26337 0.27348 0.27896 0.28213 0.29437 0.30200 0.31135 0.31310 0.32265 0.33131 0.34296 0.35298 0.36012 0.36571 0.37314 0.37604 0.38476 0.39430 0.39931 0.40827 0.41368 0.41992 0.42703 0.43497 0.43763 0.46252 0.46787 0.47331 0.47921 0.49842 0.50647 0.51169 0.52136 0.53074 0.55031 0.56359 0.58658 0.60405 0.61391 0.64224 0.66451 0.69523 0.71225 0.72146 0.72757 0.76481 0.79631 0.81874 0.86410 0.87663 0.89880 0.91075 0.93321 0.94260 0.95638 0.97478 0.99302 1.00475 1.00996 1.02487 1.03000 1.04786 1.06687 1.07719 1.07810 1.08794 1.10257 1.12311 1.12865 1.14896 1.15900 1.17068 1.17820 1.19182 1.21680 1.22971 1.23591 1.24424 1.27744 1.34143 1.34854 1.39337 1.46261 1.52822 1.72841 22.32285 22.50643 22.55332 22.58267 22.60425 22.62434 22.64122 22.64760 22.67281 22.68407 22.69667 22.70621 22.72867 22.80738 41.52561 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 O 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 -0.445778 -0.229544 -0.405727 -0.363437 -0.346319 0.574359 -0.729688 -0.358151 -0.521109 -0.461665 0.308740 -0.697266 -0.387252 0.110604 -0.822664 0.202029 0.192330 0.194988 0.179247 0.213136 0.186465 0.183865 0.226600 0.211828 0.211248 0.197446 0.193716 0.232010 0.232649 0.214591 0.209927 0.208927 0.212350 0.225404 0.267623 0.224755 0.353764 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 O C C C C C C C C C C C C C C -0.092015 -0.027515 -0.018408 0.028946 0.024010 0.574359 -0.080013 0.033011 -0.289099 -0.229016 0.308740 -0.063822 -0.174901 0.110604 -0.104882 0.00000 7.27879224e-02 8.17291277e-02 -4.75296409e-01 1.66994889e+02 2.48946872e+01 1.46116670e+02 2.00375618e+00 7.34229168e-01 1.49444983e+02 -96.0982 -0.0009 -0.0005 -0.0004 5.4776 9.1798 22.9162 26.6580 31.5198 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -96.0828 26.4852 30.3367 40.4828 82.7193 102.4872 119.3317 132.3816 167.1019 176.6361 203.5925 222.4050 229.6570 245.6935 296.2743 301.9680 323.4565 342.2744 399.1718 424.5767 438.5873 476.5378 481.0791 516.1922 569.6086 606.9703 680.3302 722.6757 732.8296 744.6664 756.0327 802.9362 837.5163 870.7467 897.4786 901.3610 922.6975 928.8133 947.7296 985.4706 999.9673 1016.3213 1047.6493 1051.5808 1068.4675 1079.5375 1085.5436 1099.0182 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