Gaussian 09 GINC-KIMIK2072 CBGUSER 000289309 EM64L-G09RevD.01 13-Apr-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 232.1919999999999 0 1 AuxInfo=1/0/N:7,14,5,3,2,19,17,18,4,15,16,6,10,9,12,11,13,8,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:43O1CCCCCCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s8;s9;s10;s11;s12;s11;s13;s13;s15;s16;s17s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s12;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14818.inp" -scrdir="/scratch/" chk=000289309.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 8 3 4 20 21 5 22 23 6 24 25 7 26 27 8 28 29 30 31 32 9 10 33 11 34 12 14 13 35 15 16 36 37 38 17 39 18 40 19 41 19 42 43 1.2138 1.5346 1.5328 1.107 1.107 1.5351 1.1072 1.1072 1.5326 1.1091 1.109 1.5271 1.1076 1.1076 1.5137 1.1096 1.1094 1.0956 1.096 1.096 1.4894 1.3397 1.0884 1.4772 1.1003 1.3438 1.4947 1.4722 1.0941 1.4043 1.405 1.0995 1.1005 1.0992 1.3972 1.0882 1.3968 1.0879 1.3984 1.0889 1.3989 1.0889 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 20 2 2 2 5 5 22 2 2 2 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 30 30 31 1 1 6 8 8 10 9 9 11 10 10 12 11 11 13 12 12 15 11 11 11 36 36 37 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 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 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 30 31 32 31 32 32 6 9 9 10 33 33 11 34 34 12 14 14 13 35 35 15 16 16 36 37 38 37 38 38 17 39 39 18 40 40 19 41 41 19 42 42 18 43 43 111.1835 109.8033 109.8057 110.0233 110.0253 105.8628 111.5109 109.9634 109.9658 109.8125 109.8095 105.6113 111.6167 110.488 110.4805 109.5347 109.5472 104.9604 111.6687 109.8775 109.8799 109.6924 109.693 105.864 111.9785 110.161 110.1691 109.3896 109.4754 105.4576 111.2113 111.6111 111.6119 107.4267 107.427 107.322 122.9516 122.1098 114.9386 120.9597 116.7738 122.2649 124.1784 120.5677 115.2488 121.2698 114.286 124.4371 125.1198 120.9379 113.9415 120.7429 119.5303 119.7141 111.1846 112.2562 111.7508 107.0838 107.366 106.9123 119.9814 119.7886 120.229 119.9533 119.9357 120.1101 120.2381 119.8184 119.9435 120.2571 119.8264 119.9164 119.8549 120.0846 120.0604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 20 20 20 21 21 21 3 3 3 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 28 28 29 29 1 1 6 6 8 8 33 33 9 9 34 34 10 10 14 14 10 10 10 12 12 12 11 11 35 35 12 12 16 16 12 12 15 15 13 13 39 39 13 13 40 40 15 15 41 41 16 16 42 42 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 30 31 32 30 31 32 30 31 32 1 9 1 9 1 9 10 33 10 33 11 34 11 34 12 14 12 14 13 35 13 35 36 37 38 36 37 38 15 16 15 16 17 39 17 39 18 40 18 40 19 41 19 41 19 42 19 42 18 43 18 43 17 43 17 43 179.9772 -57.9649 57.9215 -58.0278 64.0302 179.9165 57.9779 -179.9641 -64.0778 -179.975 57.8827 -57.822 58.1579 -63.9844 -179.6892 -58.1034 179.7543 64.0496 179.9577 -58.0899 58.0029 57.8128 179.7651 -64.142 -57.8964 64.0559 -179.8512 -179.7666 -57.7912 58.1426 -57.0776 64.8978 -179.1684 57.5452 179.5206 -64.5457 179.9968 60.0441 -60.0494 57.938 -62.0148 177.8917 -57.9409 -177.8936 62.0128 0.8014 -179.2313 -121.6145 58.3528 123.2879 -56.7448 -2.3132 177.2306 177.7192 -2.737 179.6078 0.473 0.0894 -179.0454 46.9443 -133.9795 -133.8793 45.1969 178.4005 -1.248 -0.5785 179.773 -75.1681 164.896 44.7839 103.8745 -16.0614 -136.1736 -63.0612 118.241 116.609 -62.0889 -178.7748 0.8778 -0.0793 179.5733 179.0465 -1.2938 0.335 179.9948 -0.1732 179.7905 -179.8243 0.1393 -0.3399 179.7394 -179.999 0.0803 0.1701 -179.9183 -179.7936 0.1181 0.0874 -179.8244 -179.992 0.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66174 LenC2= 9862 LenP2D= 30779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.01D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00178 0.00304 0.00317 0.00356 0.00363 0.00413 0.00476 0.00898 0.00949 0.01637 0.01827 0.01958 0.02045 0.02069 0.02076 0.02104 0.02107 0.02113 0.02120 0.02123 0.02272 0.02399 0.02981 0.03340 0.03402 0.03429 0.03475 0.03484 0.03590 0.04092 0.04769 0.04779 0.04801 0.04831 0.05241 0.05481 0.05560 0.07085 0.07305 0.08368 0.08380 0.08394 0.08440 0.09592 0.12146 0.12208 0.12254 0.12318 0.13218 0.14944 0.15603 0.15947 0.15994 0.15998 0.15999 0.16000 0.16003 0.16005 0.16024 0.16077 0.16165 0.16192 0.16359 0.21462 0.21838 0.21891 0.21908 0.21948 0.21968 0.22002 0.22560 0.23002 0.23227 0.23639 0.24003 0.24745 0.25203 0.27855 0.29028 0.29061 0.29123 0.29528 0.29856 0.31231 0.32407 0.32596 0.32676 0.32710 0.32842 0.32867 0.32879 0.32905 0.32925 0.32943 0.33064 0.33413 0.33710 0.33795 0.33862 0.33968 0.34126 0.34194 0.34249 0.34437 0.34723 0.34943 0.34946 0.35025 0.35067 0.35071 0.35889 0.37179 0.41084 0.41554 0.44616 0.45682 0.45858 0.47688 0.48467 0.57708 0.60935 0.87121 RFO step: Lambda=-1.28300635D-08. 1 2 0.00109447 0.00000087 0.00000046 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 R38 R39 R40 R41 R42 R43 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 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 2.40175 2.92036 2.91876 2.09922 2.09914 2.92096 2.09771 2.09783 2.90667 2.09224 2.09189 2.91796 2.09651 2.09664 2.89644 2.10058 2.10119 2.08946 2.09095 2.09093 2.81013 2.59797 2.07549 2.77690 2.08118 2.61665 2.87687 2.77619 2.07882 2.70078 2.70186 2.09375 2.08464 2.08717 2.66489 2.06459 2.66084 2.07340 2.67331 2.07085 2.67518 2.07037 2.07024 1.97097 1.90528 1.90480 1.91392 1.91143 1.85374 1.97914 1.90776 1.90658 1.90700 1.90633 1.85278 1.96872 1.91984 1.91974 1.90547 1.90333 1.84238 1.97170 1.90492 1.90586 1.91182 1.91162 1.85421 1.99313 1.93112 1.92831 1.88761 1.88266 1.83337 1.94727 1.93648 1.93670 1.88170 1.88156 1.87735 2.12403 2.13376 2.02537 2.11920 2.04359 2.11998 2.23447 2.00999 2.03823 2.09839 2.01468 2.16904 2.27643 2.02121 1.98427 2.17653 2.05460 2.05142 1.94841 1.95822 1.92169 1.88136 1.86209 1.88840 2.10985 2.09499 2.07748 2.12083 2.07403 2.08826 2.10501 2.08652 2.09161 2.09508 2.09250 2.09560 2.08378 2.09963 2.09970 3.13039 -1.02051 0.99982 -1.01899 1.11330 3.13363 1.00012 3.13241 -1.13045 3.14137 1.00944 -1.01272 1.01241 -1.11951 3.14151 -1.01528 3.13598 1.11382 -3.13960 -1.00825 1.01182 1.01087 -3.14096 -1.12090 -1.00889 1.12246 -3.14066 3.10783 -1.04089 0.98201 -1.03537 1.09910 3.12200 0.96951 3.10398 -1.15631 -3.14149 1.04312 -1.04294 1.01422 -1.08436 3.11277 -1.01295 -3.11153 1.08560 -0.01922 3.12987 -2.17731 0.97177 2.13151 -1.00259 -0.01331 -3.12397 3.12074 0.01008 3.13228 -0.04455 -0.04160 3.06475 -0.41151 2.77769 2.76582 -0.32817 3.10192 -0.09816 -0.09170 2.99140 -1.59783 2.57130 0.46702 1.59354 -0.52051 -2.62479 -0.40574 2.77548 2.79335 -0.30862 -3.12512 -0.02871 -0.02309 3.07332 3.13509 -0.01838 0.03024 -3.12323 0.00097 3.13161 -3.09589 0.03475 -0.01507 3.13117 3.13850 0.00155 0.01500 -3.13949 -3.11561 0.01310 -0.00802 -3.13672 3.12892 0.00022 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 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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0.00008 0.00008 0.00013 0.00002 0.00007 -0.00028 -0.00024 -0.00033 -0.00029 0.00012 0.00016 0.00008 0.00012 -0.00025 -0.00026 -0.00029 -0.00030 -0.00011 -0.00009 -0.00010 -0.00009 0.00079 0.00078 0.00080 0.00079 0.00078 0.00080 -0.00050 -0.00043 -0.00051 -0.00044 -0.00001 0.00001 -0.00008 -0.00006 0.00002 -0.00004 0.00009 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00005 -0.00004 0.00002 0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00004 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00006 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00008 -0.00001 -0.00006 -0.00001 0.00008 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00003 -0.00001 0.00003 0.00003 -0.00006 -0.00003 0.00004 0.00010 -0.00009 -0.00006 0.00003 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00008 -0.00008 0.00006 0.00010 0.00002 -0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00002 0.00000 -0.00004 -0.00005 0.00009 0.00005 0.00010 -0.00016 -0.00019 0.00017 0.00002 -0.00006 -0.00001 0.00007 -0.00012 0.00004 0.00009 -0.00011 0.00007 0.00004 -0.00007 0.00004 -0.00002 0.00005 0.00001 -0.00002 -0.00001 -0.00004 0.00005 -0.00003 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00006 0.00004 0.00002 0.00007 0.00005 0.00001 0.00007 0.00005 0.00021 0.00020 0.00021 0.00022 0.00021 0.00022 0.00021 0.00020 0.00021 -0.00004 -0.00004 -0.00006 -0.00007 -0.00007 -0.00009 -0.00002 -0.00002 -0.00004 0.00153 0.00154 0.00152 0.00164 0.00165 0.00162 0.00160 0.00161 0.00158 0.00030 0.00028 0.00026 0.00029 0.00027 0.00026 0.00032 0.00031 0.00029 0.00018 0.00029 0.00026 0.00037 0.00022 0.00033 -0.00089 -0.00067 -0.00101 -0.00078 0.00006 0.00007 -0.00017 -0.00016 -0.00080 -0.00081 -0.00082 -0.00083 0.00000 0.00000 0.00000 0.00001 0.00091 0.00087 0.00088 0.00091 0.00086 0.00088 -0.00092 -0.00090 -0.00093 -0.00090 -0.00004 -0.00003 -0.00007 -0.00006 0.00005 0.00000 0.00008 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00004 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00000 2.40178 2.92032 2.91876 2.09923 2.09915 2.92096 2.09771 2.09784 2.90667 2.09224 2.09189 2.91795 2.09652 2.09665 2.89638 2.10059 2.10119 2.08947 2.09095 2.09093 2.81012 2.59795 2.07550 2.77698 2.08118 2.61660 2.87686 2.77627 2.07882 2.70076 2.70182 2.09374 2.08462 2.08720 2.66489 2.06461 2.66087 2.07340 2.67332 2.07085 2.67517 2.07037 2.07024 1.97094 1.90527 1.90481 1.91395 1.91143 1.85373 1.97916 1.90775 1.90661 1.90703 1.90628 1.85275 1.96875 1.91994 1.91965 1.90541 1.90336 1.84236 1.97169 1.90492 1.90588 1.91182 1.91162 1.85418 1.99305 1.93105 1.92837 1.88770 1.88268 1.83336 1.94726 1.93652 1.93668 1.88169 1.88155 1.87735 2.12398 2.13371 2.02546 2.11924 2.04369 2.11982 2.23428 2.01017 2.03825 2.09834 2.01467 2.16911 2.27631 2.02124 1.98435 2.17641 2.05467 2.05146 1.94835 1.95826 1.92168 1.88141 1.86211 1.88838 2.10985 2.09494 2.07753 2.12080 2.07406 2.08827 2.10498 2.08654 2.09161 2.09508 2.09249 2.09560 2.08379 2.09962 2.09970 3.13040 -1.02045 0.99986 -1.01897 1.11337 3.13368 1.00014 3.13248 -1.13040 3.14158 1.00964 -1.01251 1.01264 -1.11931 -3.14145 -1.01507 3.13618 1.11403 -3.13964 -1.00828 1.01176 1.01080 -3.14103 -1.12099 -1.00892 1.12244 -3.14070 3.10936 -1.03934 0.98353 -1.03373 1.10076 3.12362 0.97111 3.10559 -1.15472 -3.14119 1.04340 -1.04267 1.01451 -1.08408 3.11303 -1.01263 -3.11123 1.08589 -0.01904 3.13016 -2.17706 0.97214 2.13172 -1.00226 -0.01420 -3.12464 3.11974 0.00930 3.13234 -0.04448 -0.04177 3.06460 -0.41231 2.77688 2.76500 -0.32899 3.10192 -0.09815 -0.09170 2.99141 -1.59692 2.57217 0.46790 1.59445 -0.51964 -2.62392 -0.40666 2.77458 2.79242 -0.30952 -3.12517 -0.02875 -0.02316 3.07326 3.13515 -0.01837 0.03032 -3.12320 0.00099 3.13161 -3.09588 0.03475 -0.01510 3.13113 3.13851 0.00156 0.01502 -3.13948 -3.11557 0.01312 -0.00804 -3.13672 3.12891 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.005647 0.001095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.675917e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 8 3 4 20 21 5 22 23 6 24 25 7 26 27 8 28 29 30 31 32 9 10 33 11 34 12 14 13 35 15 16 36 37 38 17 39 18 40 19 41 19 42 43 1.2709 1.5454 1.5445 1.1109 1.1108 1.5457 1.1101 1.1101 1.5381 1.1072 1.107 1.5441 1.1094 1.1095 1.5327 1.1116 1.1119 1.1057 1.1065 1.1065 1.4871 1.3748 1.0983 1.4695 1.1013 1.3847 1.5224 1.4691 1.1001 1.4292 1.4298 1.108 1.1031 1.1045 1.4102 1.0925 1.4081 1.0972 1.4147 1.0958 1.4156 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 20 2 2 2 5 5 22 2 2 2 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 30 30 31 1 1 6 8 8 10 9 9 11 10 10 12 11 11 13 12 12 15 11 11 11 36 36 37 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 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 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 30 31 32 31 32 32 6 9 9 10 33 33 11 34 34 12 14 14 13 35 35 15 16 16 36 37 38 37 38 38 17 39 39 18 40 40 19 41 41 19 42 42 18 43 43 112.9281 109.1645 109.1368 109.6596 109.5167 106.2114 113.3963 109.3067 109.2388 109.2629 109.2249 106.1563 112.7991 109.9987 109.993 109.1753 109.0526 105.5608 112.9698 109.1438 109.1976 109.5394 109.5279 106.2384 114.1978 110.6452 110.4838 108.1518 107.8683 105.0446 111.5701 110.9519 110.9646 107.8135 107.8056 107.5643 121.6977 122.2557 116.0452 121.4209 117.0889 121.4658 128.0256 115.164 116.782 120.2292 115.4328 124.2767 130.4299 115.8065 113.6902 124.7058 117.7198 117.5375 111.6358 112.1979 110.1048 107.7937 106.69 108.1974 120.8857 120.0338 119.0308 121.5145 118.8334 119.6486 120.6079 119.5487 119.8404 120.0392 119.8914 120.0689 119.392 120.3001 120.3038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 20 20 20 21 21 21 3 3 3 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 28 28 29 29 1 1 6 6 8 8 33 33 9 9 34 34 10 10 14 14 10 10 10 12 12 12 11 11 35 35 12 12 16 16 12 12 15 15 13 13 39 39 13 13 40 40 15 15 41 41 16 16 42 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 30 31 32 30 31 32 30 31 32 1 9 1 9 1 9 10 33 10 33 11 34 11 34 12 14 12 14 13 35 13 35 36 37 38 36 37 38 15 16 15 16 17 39 17 39 18 40 18 40 19 41 19 41 19 42 19 42 18 43 18 43 17 43 17 179.3583 -58.4707 57.2855 -58.3837 63.7874 179.5436 57.3029 179.474 -64.7698 179.987 57.8368 -58.0247 58.0069 -64.1433 -180.0048 -58.1713 179.6785 63.817 -179.8858 -57.7682 57.9727 57.9188 -179.9636 -64.2227 -57.8053 64.3123 -179.9468 178.0654 -59.6383 56.2651 -59.3223 62.974 178.8775 55.5488 177.845 -66.2515 -179.994 59.7664 -59.7558 58.1106 -62.129 178.3488 -58.038 -178.2776 62.2002 -1.1012 179.3281 -124.7509 55.6783 122.1263 -57.4444 -0.7626 -178.9903 178.8055 0.5778 179.4665 -2.5527 -2.3834 175.5974 -23.5776 159.1502 158.4695 -18.8027 177.7272 -5.6239 -5.2542 171.3948 -91.5491 147.3249 26.7582 91.3032 -29.8229 -150.3895 -23.2474 159.023 160.047 -17.6826 -179.0565 -1.645 -1.3231 176.0883 179.6277 -1.0529 1.7326 -178.948 0.0557 179.4279 -177.3813 1.9909 -0.8633 179.4026 179.8227 0.0887 0.8592 -179.8793 -178.5111 0.7503 -0.4596 -179.721 179.274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1919999999999 AuxInfo=1/0/N:7,14,5,3,2,19,17,18,4,15,16,6,10,9,12,11,13,8,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:43O1CCCCCCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s8;s9;s10;s11;s12;s11;s13;s13;s15;s16;s17s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s12;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.298289 0.000000 5.174643 1.534608 0.000000 2.776870 1.532841 2.530744 0.000000 6.633384 2.537573 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9.650186 11.132691 8.820290 12.077241 7.307483 13.525871 6.668639 5.196109 4.815368 3.550299 2.486008 1.404960 4.055129 2.429350 0.000000 8.719930 11.667563 13.058342 10.615509 14.162364 9.201182 15.532028 8.229591 6.807011 5.944457 4.527423 3.778732 2.425905 4.454409 1.397185 2.798886 0.000000 8.834387 11.022676 12.512829 10.214896 13.429266 8.699909 14.888774 8.058119 6.581214 6.126237 4.778767 3.768692 2.425813 5.028064 2.798447 1.396783 2.420805 0.000000 9.391857 11.960345 13.413356 11.038130 14.413679 9.558357 15.839300 8.752509 7.281368 6.606422 5.178393 4.275191 2.803183 5.197635 2.423977 2.424278 1.398435 1.398918 0.000000 4.737097 1.107018 2.175228 2.176493 2.768170 2.771472 4.189493 4.180427 5.202697 6.471034 7.648974 7.996207 9.320572 8.658173 10.496608 9.562801 11.737596 10.913150 11.929077 0.000000 4.745999 1.107011 2.175253 2.176513 2.767809 2.771069 4.189710 4.182586 5.198172 6.455686 7.633133 7.797713 9.130331 8.834901 10.252035 9.437530 11.501110 10.784446 11.745257 1.766605 0.000000 5.133223 2.177440 1.107233 2.762550 2.175960 4.190689 2.765178 5.176082 6.556744 7.616447 8.998867 9.569818 10.997133 9.871638 12.012460 11.474325 13.343368 12.862275 13.736494 2.540096 3.093441 0.000000 5.140942 2.177470 1.107232 2.762241 2.175920 4.190237 2.765791 5.177489 6.552905 7.603107 8.985153 9.404641 10.836434 10.026461 11.799440 11.370201 13.135933 12.753343 13.577274 3.093446 2.540482 1.764019 0.000000 2.689289 2.183979 2.770311 1.109092 4.200970 2.171531 5.192331 2.751100 4.158614 5.128895 6.530401 7.216104 8.657407 7.348642 9.612808 9.243462 10.958001 10.635813 11.423401 2.550222 3.100456 2.538838 3.089932 0.000000 2.705103 2.183801 2.769669 1.108982 4.200242 2.171609 5.191831 2.754912 4.153673 5.110229 6.512620 6.997225 8.453926 7.555849 9.347027 9.115206 10.706162 10.505134 11.232955 3.100278 2.550513 3.089560 2.537847 1.759251 0.000000 6.932795 2.770178 2.177041 4.194372 1.107565 5.196087 2.167616 6.570312 7.693332 8.934921 10.152158 10.334460 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6.619353 6.581020 7.796101 6.952789 9.024585 8.309105 9.262208 2.607738 3.160442 4.456151 4.796020 2.539327 3.098820 5.486070 5.193806 0.000000 3.157000 2.800799 4.248016 2.190705 5.271582 1.111901 6.677680 2.152074 2.787140 4.090011 5.224317 5.482161 6.786714 6.441277 7.749037 7.350406 9.013484 8.676157 9.438477 3.116366 2.575386 4.784760 4.447438 3.099160 2.557266 5.149146 5.445252 1.764532 0.000000 8.824139 4.782162 3.539973 6.093374 2.205047 7.347493 1.105696 8.659392 9.906904 11.138746 12.463208 12.731339 14.041164 13.618023 15.134471 14.340393 16.365789 15.636457 16.612271 4.943174 4.933479 3.820215 3.819010 6.271970 6.264724 2.530757 2.530156 7.490471 7.454002 0.000000 7.810903 4.282808 2.842348 5.304916 2.197844 6.703440 1.106485 7.840537 9.189609 10.320649 11.707532 12.153995 13.527940 12.728661 14.530677 13.994447 15.826359 15.337129 16.214185 4.815741 4.468867 3.165150 2.615148 5.491227 5.193769 2.547696 3.108113 7.088951 6.839625 1.787574 0.000000 7.845255 4.284139 2.842456 5.311334 2.197996 6.709225 1.106475 7.859775 9.203900 10.346655 11.728991 12.091492 13.459552 12.829573 14.574603 13.798529 15.849772 15.140359 16.124248 4.473963 4.810394 2.616881 3.163338 5.205316 5.496582 3.108274 2.548205 6.863598 7.066239 1.787475 1.785364 0.000000 3.364202 5.149474 6.610622 4.212071 7.697280 2.690006 9.110784 2.214741 1.098305 2.161630 2.862157 2.865437 4.184909 4.292182 5.242273 4.786650 6.506541 6.148494 6.903387 5.136633 5.136170 6.892003 6.885907 4.632938 4.630832 7.681776 7.689506 2.628384 2.640873 9.901425 9.347154 9.353191 0.000000 2.494046 6.562974 7.666321 5.118390 9.076186 4.146106 10.226530 2.632898 2.095358 1.101315 2.197884 3.417175 4.760661 2.675725 5.369132 5.843974 6.764847 7.147100 7.550178 6.860329 6.806198 7.696602 7.637165 5.146267 5.075903 9.244603 9.295807 4.561894 4.526135 11.201099 10.245218 10.291059 3.093892 0.000000 4.994394 7.238353 8.694468 6.296603 9.756328 4.812128 11.178012 4.106260 2.701152 2.620638 2.110376 1.100063 2.160337 3.525697 3.470579 2.612225 4.613983 4.012141 4.839609 7.053684 7.294464 8.857514 9.044486 6.513037 6.769472 9.791651 9.621531 4.490265 4.871793 11.949380 11.486950 11.341081 2.250723 3.661680 0.000000 5.537557 9.152146 10.395084 7.867553 11.690382 6.658816 12.939747 5.367905 4.242298 3.075599 2.188384 3.125938 3.597522 1.107965 3.269079 5.023838 4.521270 5.916383 5.715254 9.438509 9.105489 10.614320 10.309944 8.139043 7.753575 11.644727 11.917199 7.010117 6.595210 13.848171 12.909643 13.156827 4.630965 3.226066 4.095362 0.000000 6.083463 9.799468 11.064889 8.489967 12.376958 7.240630 13.640523 5.911685 4.692464 3.419388 2.191693 2.778037 2.936628 1.103142 2.698040 4.206845 3.840001 5.015577 4.869875 9.926361 9.899809 11.144957 11.111612 8.579946 8.549548 12.447766 12.479749 7.369541 7.370575 14.557193 13.717420 13.746050 5.049528 3.610918 3.816210 1.786483 0.000000 4.740084 8.807463 9.935860 7.386555 11.334991 6.335531 12.493915 4.866628 3.972796 2.606797 2.166438 3.411864 4.199295 1.104484 4.251713 5.488962 5.522757 6.521922 6.541349 9.080583 8.972668 9.976928 9.867652 7.424890 7.294628 11.454444 11.550801 6.668961 6.566230 13.465727 12.480122 12.568477 4.672698 2.283358 4.224739 1.774927 1.788239 0.000000 7.235800 10.331042 11.726999 9.219990 12.886674 7.808785 14.260223 6.743602 5.336492 4.403643 2.998927 2.824800 2.190721 2.579215 1.092534 3.442166 2.162780 3.919091 3.434801 10.410388 10.217553 11.983291 11.808794 9.531644 9.321238 12.787773 12.951359 7.876703 7.647408 15.083733 14.363491 14.509750 5.277847 4.980815 3.856543 2.382914 2.209330 3.633755 0.000000 7.237602 9.091945 10.567385 8.328709 11.484839 6.862425 12.941618 6.342210 5.009230 4.868003 4.005141 2.664027 2.182005 5.028131 3.439213 1.097196 3.912020 2.171390 3.438173 8.702910 9.147990 10.691839 11.052611 8.482811 8.933249 11.524059 11.180842 6.303353 6.906666 13.626318 13.372930 13.076320 4.430902 5.827121 2.341668 5.605779 4.814308 5.858439 4.352540 0.000000 9.629682 12.484306 13.937282 11.474454 15.011134 10.003421 16.438328 9.053567 7.593999 6.758399 5.309837 4.733972 3.457878 4.931598 2.171123 3.910541 1.095848 3.437502 2.178276 12.450170 12.331234 14.205633 14.095190 11.788701 11.662421 14.876574 14.983579 9.925477 9.796395 17.206868 16.606856 16.702988 7.355043 7.386939 5.583516 4.779512 4.234298 5.913563 2.481036 5.007680 0.000000 9.646538 11.491967 12.989275 10.784808 13.837636 9.296355 15.320350 8.772963 7.381397 7.084371 5.950284 4.653749 3.464228 6.566137 3.923143 2.172678 3.438732 1.095591 2.181411 11.074614 11.470264 13.149013 13.480065 10.973745 11.367406 13.814704 13.494193 8.743268 9.239689 15.955710 15.769422 15.487554 6.784907 7.997567 4.682591 6.979302 6.031935 7.503349 5.014550 2.496815 4.346149 0.000000 10.655606 13.006064 14.510724 12.161122 15.453479 10.643670 16.933649 9.907195 8.428178 7.834601 6.451922 5.426535 3.959658 6.536975 3.446031 3.439859 2.182941 2.183871 1.095521 12.757918 12.894395 14.736803 14.850272 12.423649 12.560490 15.353498 15.246126 10.305387 10.483280 17.620943 17.257814 17.161543 7.970928 8.629545 5.911030 6.673040 5.814437 7.531831 4.336149 4.343979 2.512690 2.517361 0.000000 0.9787386 0.0804529 0.0754392 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= 219 219 219 219 219 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66174 LenC2= 9807 LenP2D= 30501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.03D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 219 219 219 219 219 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -773.997273563282 -774.155399233114 -0.158125669833 -774.338108741303 -0.182709508189 -771.757777309814 2.580331431489 -774.146787654337 -2.389010344523 -774.420740992524 -0.273953338187 -774.432297909094 -0.011556916570 -774.434138486105 -0.001840577012 -774.434355066229 -0.000216580124 -774.434356965652 -0.000001899423 -774.434383622107 -0.000026656455 -774.434384882506 -0.000001260398 -774.434384485630 0.000000396876 -774.434386565144 -0.000002079514 -774.434386600319 -0.000000035175 -774.434386601428 -0.000000001110 -774.434386601487 -0.000000000058 -774.434386601497 -0.000000000011 -774.434386601 18 7.711571503572e+02 -4.254698793944e+03 1.481471527959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191424 IEndB= 191424 NGot= 402653184 MDV= 402535283 LenX= 402535283 LenY= 402478198 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.89803093e-01 4.89469578e-01 -7.55568812e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019894041 -0.032945358 0.067743765 0.000080231 -0.002470223 0.005084973 -0.000051210 0.002347850 -0.004936783 -0.001496551 0.000503569 -0.000308758 0.001071801 -0.000238550 0.000229420 0.009311226 -0.000433613 -0.000861108 0.005280388 0.000859488 -0.002963464 -0.023319060 0.029465887 -0.060802848 0.020748854 0.000568514 -0.007997083 -0.025624655 -0.005188628 0.008679043 0.016743508 -0.001356820 0.014728328 -0.005391681 -0.002629047 -0.020760171 0.007342932 -0.000075540 0.002230632 -0.012380465 0.006195990 0.006704669 -0.001045548 -0.002558242 0.004758132 0.001868685 0.001062176 -0.004750824 -0.008196553 -0.005258781 0.005215434 -0.002258076 0.007084000 -0.008322557 -0.009897820 0.001341236 -0.002769717 0.000430026 0.002226046 0.000487210 0.000038476 -0.001828339 -0.001446651 0.000029876 0.001886837 0.000749445 -0.000330295 -0.001750902 -0.000953417 -0.000283612 0.000352148 -0.001572590 -0.000133163 0.000916060 -0.001229861 -0.000955745 -0.001132116 -0.000422530 -0.000745458 0.001187807 0.000667763 -0.001655962 0.000671583 0.000087271 -0.001785390 -0.000189088 -0.000309139 0.005554811 0.001464825 -0.004298651 -0.000339058 -0.006698884 0.000957040 0.000699147 0.003485233 0.005750665 -0.003452600 0.003428270 -0.004580730 0.005772651 0.002467447 0.000884584 0.006521559 -0.000926328 0.000344819 -0.000261767 -0.003143967 0.005074952 -0.001683464 -0.000724978 -0.001139248 0.003910924 0.001515613 0.001944547 0.001689267 -0.003334707 0.003245727 0.004407896 0.002420120 -0.002139764 -0.003691763 -0.002444512 0.002147078 -0.001237818 0.003203585 -0.003546963 -0.005178583 0.000674342 -0.001602641 0.067743765 0.010710510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -774.452467081198 -774.452525806566 -0.000058725368 -774.452525421534 0.000000385032 -774.452525994441 -0.000000572907 -774.452526100712 -0.000000106271 -774.452526107177 -0.000000006464 -774.452526107627 -0.000000000450 -774.452526107676 -0.000000000049 -774.452526107662 0.000000000014 -774.452526108 9 7.702374311220e+02 -4.220416275552e+03 1.464811439396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191424 IEndB= 191424 NGot= 402653184 MDV= 402535283 LenX= 402535283 LenY= 402478198 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13254 0.85917 0.97538 0.86994 1.32252 0.96654 1.07515 0.44299 0.35889 0.23266 1.17431 0.81422 0.72293 0.62080 0.86322 0.91127 0.87700 0.05036 0.18233 0.14124 1.17432 0.81423 0.72476 0.61291 0.85805 0.91465 0.87739 0.04702 0.20026 0.12899 1.17428 0.81424 0.72307 0.61877 0.84435 0.92918 0.88872 0.04821 0.22602 0.10905 1.17431 0.81428 0.72433 0.60738 0.85447 0.91484 0.87921 0.04444 0.19452 0.14849 1.17427 0.81412 0.72432 0.65694 0.88010 0.90962 0.88782 0.09777 0.22628 0.17092 1.17426 0.81436 0.72499 0.68420 0.87285 0.91595 0.90975 0.14980 0.23354 0.21675 1.17465 0.81384 0.78857 0.36058 0.92821 0.66518 0.86046 0.04386 0.18113 0.01186 1.17439 0.81395 0.75343 0.53660 0.90479 0.77780 0.92790 0.03378 0.26846 0.11526 1.17447 0.81389 0.76137 0.56292 0.91717 0.70032 0.96073 0.00812 0.21187 0.15620 1.17443 0.81395 0.75433 0.41011 0.89574 0.77248 0.89702 -0.09381 0.18204 -0.15709 1.17439 0.81388 0.75097 0.59770 0.90649 0.78958 0.90601 0.08760 0.24750 0.11549 1.17439 0.81390 0.75693 0.42883 0.90093 0.83527 0.85749 -0.15015 -0.02832 -0.01992 1.17419 0.81427 0.72232 0.74780 0.92359 0.91962 0.88771 0.21887 0.22451 0.19798 1.17439 0.81398 0.75321 0.56543 0.90337 0.84154 0.86355 0.04001 0.20563 0.21398 1.17440 0.81402 0.75369 0.55537 0.92473 0.82889 0.85046 0.13348 0.20354 0.15790 1.17441 0.81411 0.75460 0.52928 0.91882 0.83756 0.84895 0.10194 0.16920 0.09573 1.17441 0.81413 0.75417 0.53552 0.90531 0.83547 0.86529 -0.00666 0.17547 0.18931 1.17443 0.81415 0.75632 0.53685 0.92558 0.82352 0.84913 0.13544 0.11326 0.10977 0.51371 0.30345 0.51363 0.30378 0.51333 0.29697 0.51327 0.29712 0.51202 0.27421 0.51158 0.27206 0.51420 0.29242 0.51419 0.29259 0.50775 0.26200 0.50728 0.26066 0.51147 0.27425 0.51089 0.27867 0.51091 0.27876 0.51489 0.25770 0.50918 0.23325 0.51638 0.26224 0.50681 0.26043 0.50947 0.24368 0.51017 0.25391 0.51902 0.22931 0.51605 0.25193 0.51591 0.25582 0.51590 0.25443 0.51555 0.25208 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.235792 -0.357664 -0.352586 -0.375888 -0.356280 -0.542160 -0.696444 0.171664 -0.306372 -0.267068 0.350799 -0.389617 0.430646 -0.830871 -0.375098 -0.396484 -0.244606 -0.242431 -0.238458 0.182833 0.182593 0.189701 0.189609 0.213770 0.216355 0.193381 0.193218 0.230242 0.232059 0.214277 0.210440 0.210328 0.227411 0.257567 0.221384 0.232760 0.246855 0.235920 0.251679 0.232019 0.228270 0.229667 0.232366 0.00000 -1.16819569e+00 -1.57830199e-01 -1.06493439e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9693 -0.4012 -2.7068 4.0378 -104.4979 -115.7035 -119.0362 0.8553 -7.1567 -6.6111 8.5813 -2.6243 -5.9570 0.8553 -7.1567 -6.6111 -247.2503 -76.5876 -40.4429 -31.4268 -41.7328 -44.5481 -81.6944 -19.0205 -14.6357 21.0115 -16849.6632 -370.8024 -1383.8326 308.8077 173.8033 229.6910 91.2563 -64.7641 69.5260 -2966.6994 -3113.8099 -269.0602 -104.4666 17.1379 13.2602 0 -774.4525261 6.919E-9 7.525E-6 6.3800135,-1.9511116,-4.4289019,0.6358877,-5.3208657,-4.9151609 C01 [X(C18H24O1)] -1.1681957 -0.1578302 -1.0649344 @ 0.000003636 0.000007663 0.000018986 -0.000001318 0.000002460 0.000013696 -0.000004038 0.000001561 -0.000017063 0.000010078 0.000011401 -0.000006748 -0.000001536 0.000001779 0.000022894 -0.000013048 -0.000007549 0.000004869 -0.000008430 -0.000004496 0.000005717 0.000009199 0.000003977 -0.000024350 -0.000009410 -0.000002837 0.000001511 0.000027238 -0.000007044 -0.000001683 -0.000036958 -0.000006203 -0.000002749 0.000018266 0.000006634 0.000006557 -0.000018077 -0.000000160 -0.000008283 -0.000001716 -0.000004388 -0.000007833 0.000005458 0.000000647 -0.000006171 0.000007529 -0.000001226 0.000001212 -0.000002034 -0.000000932 -0.000000504 -0.000003824 -0.000000652 -0.000003837 0.000001495 0.000002343 -0.000003862 0.000002459 -0.000001707 -0.000002088 0.000000297 -0.000002030 -0.000000962 -0.000002037 0.000000518 0.000006627 0.000003859 -0.000001142 0.000005535 -0.000009213 -0.000004146 0.000011090 0.000004877 -0.000005159 -0.000003237 0.000001108 -0.000003606 -0.000000100 0.000002042 -0.000002756 -0.000004745 0.000010215 -0.000003276 -0.000003368 -0.000005879 -0.000000199 0.000004140 0.000002051 0.000000078 0.000000505 0.000003951 -0.000000598 0.000002857 -0.000000058 -0.000000559 0.000003415 -0.000007959 0.000006549 0.000000007 -0.000003355 0.000006061 0.000003480 0.000003614 -0.000005437 -0.000000393 0.000007236 0.000002176 -0.000006254 0.000001329 0.000003499 -0.000001162 0.000000304 0.000007080 0.000004430 0.000001194 0.000000889 -0.000000073 0.000000254 0.000000018 -0.000002665 -0.000000565 0.000000988 -0.000003154 0.000001778 0.000000195 -0.000003189 -0.000000012 -0.000000412 -0.000003054 232.1919999999999 AuxInfo=1/0/N:7,14,5,3,2,19,17,18,4,15,16,6,10,9,12,11,13,8,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:43O1CCCCCCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s8;s9;s10;s11;s12;s11;s13;s13;s15;s16;s17s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s12;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000289309 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1919999999999 0 1 AuxInfo=1/0/N:7,14,5,3,2,19,17,18,4,15,16,6,10,9,12,11,13,8,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:43O1CCCCCCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s8;s9;s10;s11;s12;s11;s13;s13;s15;s16;s17s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s12;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16018.inp" -scrdir="/scratch/" chk=000289309-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000035 0.074905 0.026357 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.556361e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1210.9148856641 238 552 238 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1919999999999 AuxInfo=1/0/N:7,14,5,3,2,19,17,18,4,15,16,6,10,9,12,11,13,8,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:43O1CCCCCCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s8;s9;s10;s11;s12;s11;s13;s13;s15;s16;s17s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s12;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.383667 0.000000 5.289181 1.545385 0.000000 2.849312 1.544542 2.575576 0.000000 6.764679 2.583500 1.545704 3.961597 0.000000 2.451878 2.567621 3.949012 1.538141 5.151086 0.000000 7.813834 3.961566 2.576112 5.151620 1.544120 6.490663 0.000000 1.270949 3.950402 5.153563 2.578336 6.498606 1.532732 7.729446 0.000000 2.417438 5.129094 6.469542 3.928446 7.712370 2.561671 9.032280 1.487058 0.000000 2.883785 6.389423 7.647115 5.073215 8.962214 3.844331 10.222494 2.496586 1.374786 0.000000 4.349980 7.685902 9.012217 6.452025 10.269083 5.118516 11.580883 3.901601 2.557017 1.469472 0.000000 5.231886 7.969494 9.394251 6.911115 10.527884 5.454097 11.921157 4.518591 3.051276 2.474972 1.384673 0.000000 6.696146 9.311127 10.768739 8.324402 11.842336 6.838911 13.268220 5.975696 4.499558 3.894779 2.591143 1.469097 0.000000 5.133745 8.880799 10.122788 7.554299 11.447457 6.340280 12.693594 4.985515 3.829828 2.529508 1.522374 2.570864 3.199697 0.000000 7.529851 10.386262 11.827769 9.348293 12.932211 7.882319 14.344913 6.920249 5.453459 4.653471 3.214540 2.567437 1.429193 3.186552 0.000000 7.544264 9.718551 11.203105 8.873812 12.171339 7.377724 13.629388 6.714159 5.286020 4.920155 3.794462 2.481232 1.429762 4.555389 2.444639 0.000000 8.924179 11.648403 13.115887 10.669413 14.169578 9.180228 15.608673 8.282261 6.804228 6.049136 4.609784 3.844917 2.469902 4.497088 1.410198 2.814841 0.000000 8.936294 11.059266 12.557064 10.257596 13.480898 8.752761 14.955469 8.111899 6.672454 6.257270 5.032474 3.791014 2.476184 5.551540 2.827569 1.408057 2.443564 0.000000 9.560146 11.966028 13.462215 11.090411 14.435146 9.577836 15.904534 8.816688 7.337657 6.742435 5.369764 4.331179 2.864141 5.533134 2.453852 2.445880 1.414653 1.415641 0.000000 4.843825 1.110861 2.179302 2.184972 2.814710 2.802657 4.252764 4.249067 5.262847 6.570038 7.782452 7.895646 9.178465 9.083868 10.348923 9.426401 11.554106 10.737904 11.742219 0.000000 4.803489 1.110819 2.178911 2.183095 2.805798 2.801686 4.245541 4.227711 5.250597 6.542572 7.762664 8.001248 9.287739 8.954734 10.297455 9.717828 11.531556 11.019936 11.873132 1.776777 0.000000 5.272771 2.180552 1.110062 2.807708 2.180264 4.239880 2.803483 5.287668 6.653654 7.758948 9.151488 9.562628 10.959322 10.242008 12.060810 11.367080 13.359267 12.737350 13.680712 2.532295 3.095205 0.000000 5.223257 2.179720 1.110124 2.797349 2.179818 4.232734 2.802018 5.260976 6.635899 7.726238 9.126007 9.643078 11.044761 10.117823 12.010033 11.604828 13.333711 12.971378 13.788088 3.094937 2.537580 1.774940 0.000000 2.797235 2.186576 2.812200 1.107168 4.260698 2.170350 5.279258 2.820893 4.212347 5.225719 6.632221 7.128907 8.561144 7.698114 9.631276 9.074654 10.958047 10.472692 11.347859 2.550158 3.101776 2.588530 3.122281 0.000000 2.730952 2.186361 2.813498 1.106979 4.254924 2.168621 5.274478 2.789951 4.196789 5.191702 6.608838 7.243563 8.675711 7.546763 9.574958 9.372678 10.932756 10.757241 11.480162 3.102907 2.545629 3.140084 2.578683 1.763176 0.000000 7.035339 2.809078 2.178248 4.245033 1.109427 5.265240 2.181980 6.662979 7.786102 9.063696 10.318492 10.544768 11.817072 11.495954 12.853532 12.164901 14.066545 13.443015 14.351934 3.137368 2.573781 3.093893 2.533917 4.789126 4.442417 0.000000 7.074024 2.811550 2.178995 4.253677 1.109494 5.273096 2.181882 6.686128 7.803428 9.093752 10.343262 10.473550 11.739586 11.607572 12.903305 11.940654 14.093107 13.219685 14.251157 2.586116 3.126680 2.534678 3.094152 4.461218 4.791685 1.774884 0.000000 3.173882 2.829456 4.267896 2.192521 5.307349 1.111579 6.707163 2.155559 2.778517 4.095585 5.220834 5.305537 6.619353 6.581020 7.796101 6.952789 9.024585 8.309105 9.262208 2.607739 3.160441 4.456151 4.796020 2.539327 3.098820 5.486069 5.193806 0.000000 3.157000 2.800799 4.248016 2.190705 5.271583 1.111900 6.677679 2.152073 2.787140 4.090011 5.224316 5.482161 6.786713 6.441277 7.749037 7.350406 9.013484 8.676157 9.438477 3.116366 2.575386 4.784760 4.447439 3.099160 2.557267 5.149146 5.445252 1.764532 0.000000 8.824138 4.782162 3.539973 6.093375 2.205046 7.347493 1.105695 8.659392 9.906904 11.138746 12.463208 12.731339 14.041164 13.618023 15.134471 14.340393 16.365789 15.636457 16.612271 4.943173 4.933479 3.820215 3.819009 6.271970 6.264724 2.530757 2.530155 7.490471 7.454002 0.000000 7.810903 4.282808 2.842349 5.304917 2.197844 6.703440 1.106486 7.840537 9.189609 10.320649 11.707532 12.153996 13.527940 12.728661 14.530677 13.994447 15.826359 15.337129 16.214186 4.815741 4.468867 3.165151 2.615148 5.491228 5.193770 2.547696 3.108113 7.088951 6.839625 1.787573 0.000000 7.845254 4.284139 2.842457 5.311334 2.197996 6.709226 1.106476 7.859775 9.203901 10.346656 11.728991 12.091492 13.459553 12.829573 14.574604 13.798529 15.849773 15.140359 16.124248 4.473963 4.810395 2.616881 3.163338 5.205317 5.496583 3.108275 2.548206 6.863598 7.066239 1.787475 1.785365 0.000000 3.364202 5.149475 6.610622 4.212071 7.697280 2.690007 9.110784 2.214741 1.098304 2.161630 2.862156 2.865436 4.184908 4.292181 5.242273 4.786650 6.506541 6.148495 6.903386 5.136634 5.136170 6.892003 6.885907 4.632938 4.630832 7.681776 7.689506 2.628384 2.640873 9.901425 9.347154 9.353192 0.000000 2.494047 6.562974 7.666321 5.118390 9.076186 4.146106 10.226529 2.632899 2.095358 1.101315 2.197885 3.417176 4.760661 2.675724 5.369132 5.843974 6.764848 7.147100 7.550178 6.860329 6.806198 7.696602 7.637165 5.146267 5.075903 9.244603 9.295807 4.561894 4.526135 11.201099 10.245218 10.291059 3.093891 0.000000 4.994394 7.238353 8.694468 6.296602 9.756328 4.812128 11.178012 4.106260 2.701152 2.620637 2.110375 1.100063 2.160337 3.525697 3.470579 2.612225 4.613983 4.012142 4.839609 7.053684 7.294464 8.857513 9.044486 6.513036 6.769472 9.791650 9.621531 4.490265 4.871792 11.949380 11.486950 11.341081 2.250723 3.661679 0.000000 5.537557 9.152146 10.395083 7.867553 11.690382 6.658816 12.939747 5.367906 4.242298 3.075599 2.188384 3.125938 3.597522 1.107965 3.269080 5.023838 4.521271 5.916383 5.715254 9.438510 9.105489 10.614320 10.309944 8.139043 7.753575 11.644727 11.917199 7.010116 6.595210 13.848171 12.909643 13.156827 4.630964 3.226066 4.095361 0.000000 6.083464 9.799468 11.064888 8.489967 12.376958 7.240630 13.640523 5.911686 4.692465 3.419388 2.191694 2.778037 2.936628 1.103143 2.698040 4.206846 3.840001 5.015577 4.869874 9.926362 9.899809 11.144957 11.111613 8.579946 8.549548 12.447766 12.479749 7.369541 7.370575 14.557193 13.717421 13.746051 5.049528 3.610919 3.816210 1.786483 0.000000 4.740085 8.807463 9.935860 7.386555 11.334992 6.335532 12.493915 4.866629 3.972796 2.606797 2.166439 3.411864 4.199295 1.104483 4.251713 5.488962 5.522757 6.521922 6.541349 9.080583 8.972668 9.976929 9.867653 7.424891 7.294628 11.454444 11.550801 6.668962 6.566230 13.465727 12.480123 12.568478 4.672698 2.283359 4.224738 1.774926 1.788239 0.000000 7.235800 10.331042 11.726999 9.219990 12.886674 7.808785 14.260222 6.743602 5.336492 4.403643 2.998927 2.824800 2.190721 2.579215 1.092534 3.442166 2.162780 3.919091 3.434801 10.410388 10.217552 11.983290 11.808794 9.531643 9.321237 12.787773 12.951359 7.876703 7.647408 15.083733 14.363491 14.509751 5.277846 4.980815 3.856543 2.382914 2.209329 3.633754 0.000000 7.237602 9.091945 10.567385 8.328709 11.484839 6.862424 12.941617 6.342210 5.009230 4.868003 4.005141 2.664027 2.182005 5.028132 3.439213 1.097196 3.912020 2.171391 3.438173 8.702910 9.147990 10.691838 11.052611 8.482810 8.933249 11.524058 11.180842 6.303353 6.906665 13.626318 13.372930 13.076320 4.430902 5.827122 2.341668 5.605779 4.814308 5.858439 4.352541 0.000000 9.629683 12.484307 13.937282 11.474454 15.011134 10.003421 16.438328 9.053568 7.593999 6.758399 5.309837 4.733972 3.457878 4.931598 2.171123 3.910542 1.095849 3.437502 2.178277 12.450171 12.331234 14.205633 14.095190 11.788701 11.662421 14.876574 14.983579 9.925478 9.796395 17.206868 16.606856 16.702989 7.355043 7.386939 5.583517 4.779512 4.234298 5.913562 2.481037 5.007681 0.000000 9.646539 11.491968 12.989275 10.784808 13.837637 9.296355 15.320350 8.772963 7.381397 7.084371 5.950284 4.653749 3.464228 6.566137 3.923142 2.172678 3.438731 1.095591 2.181411 11.074615 11.470264 13.149013 13.480065 10.973745 11.367406 13.814704 13.494193 8.743268 9.239689 15.955710 15.769422 15.487555 6.784907 7.997568 4.682592 6.979302 6.031934 7.503349 5.014549 2.496816 4.346150 0.000000 10.655607 13.006064 14.510724 12.161122 15.453479 10.643670 16.933648 9.907196 8.428178 7.834601 6.451921 5.426535 3.959658 6.536975 3.446031 3.439860 2.182941 2.183871 1.095521 12.757918 12.894395 14.736803 14.850272 12.423649 12.560490 15.353498 15.246126 10.305387 10.483280 17.620943 17.257815 17.161544 7.970928 8.629546 5.911031 6.673040 5.814437 7.531830 4.336149 4.343979 2.512690 2.517361 0.000000 C18H24O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1919999999999 AuxInfo=1/0/N:7,14,5,3,2,19,17,18,4,15,16,6,10,9,12,11,13,8,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:43O1CCCCCCC3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6;s8;s9;s10;s11;s12;s11;s13;s13;s15;s16;s17s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s12;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9787386 0.0804529 0.0754392 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= 13203 NPrTT= 66174 LenC2= 9807 LenP2D= 30501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.03D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 219 219 219 219 219 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -774.039967482883 -774.184081420815 -0.144113937931 -774.305998450544 -0.121917029729 -771.628371798270 2.677626652274 -774.214158379285 -2.585786581015 -774.431658551224 -0.217500171938 -774.446219173005 -0.014560621781 -774.451986426940 -0.005767253934 -774.452410980545 -0.000424553605 -774.452446216089 -0.000035235544 -774.452498164376 -0.000051948287 -774.452499298878 -0.000001134502 -774.452499992209 -0.000000693331 -774.452501025627 -0.000001033418 -774.452501283758 -0.000000258131 -774.452501294594 -0.000000010836 -774.452501294869 -0.000000000275 -774.452501294891 -0.000000000021 -774.452501294878 0.000000000013 -774.452501295 19 7.702374788602e+02 -4.220416338038e+03 1.464811472218e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191824 IEndB= 191824 NGot= 402653184 MDV= 402534883 LenX= 402534883 LenY= 402477798 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652512 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 1.29D+03 3.00D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 3.10D+02 2.70D+00. 129 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 8.87D-01 7.14D-02. 129 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 4.24D-04 1.43D-03. 64 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 3.46D-08 1.29D-05. 3 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 3.12D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.04D-15 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 585 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 393.561 48.277 201.054 -13.396 10.791 125.162 669.735 139.456 409.703 -35.139 28.822 219.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3172.700S 2018-04-13T16:30:08.000+02:00 -18.73888 -9.97548 -9.92939 -9.92895 -9.92022 -9.91713 -9.91691 -9.91609 -9.91603 -9.91559 -9.91538 -9.90751 -9.89914 -9.89795 -9.88383 -9.88357 -9.88221 -9.88074 -9.87529 -0.93140 -0.78965 -0.75702 -0.72444 -0.70884 -0.69573 -0.68538 -0.67798 -0.64586 -0.62976 -0.59685 -0.56680 -0.55555 -0.54133 -0.51842 -0.50699 -0.48890 -0.46968 -0.45178 -0.44011 -0.42278 -0.42073 -0.41017 -0.39909 -0.39446 -0.38790 -0.38276 -0.38075 -0.37334 -0.36108 -0.35714 -0.34655 -0.33885 -0.33639 -0.33565 -0.32463 -0.32224 -0.31812 -0.30762 -0.30418 -0.29966 -0.29419 -0.27820 -0.27644 -0.27595 -0.26808 -0.26592 -0.24876 -0.23624 -0.19677 -0.18978 -0.10936 -0.05076 -0.04685 -0.00350 0.04149 0.07721 0.08640 0.08789 0.09353 0.09642 0.10052 0.10834 0.11483 0.11820 0.12556 0.13176 0.13688 0.14490 0.14723 0.15044 0.15104 0.15419 0.16114 0.16366 0.16439 0.17130 0.18074 0.18472 0.18607 0.19157 0.19838 0.20273 0.21118 0.21490 0.22101 0.22215 0.22649 0.23070 0.23574 0.24002 0.24618 0.25135 0.26151 0.26388 0.27115 0.27293 0.27942 0.28223 0.28361 0.29088 0.29635 0.29941 0.31073 0.31535 0.32141 0.32286 0.32809 0.33319 0.34613 0.35066 0.35127 0.35557 0.35915 0.36350 0.36917 0.37379 0.37828 0.38629 0.38776 0.39205 0.40000 0.40242 0.41239 0.41893 0.42367 0.43257 0.43527 0.44640 0.44927 0.46235 0.47835 0.48114 0.49369 0.49843 0.50867 0.51820 0.51853 0.53028 0.53835 0.53974 0.55621 0.56516 0.57179 0.58421 0.60773 0.61562 0.62694 0.66002 0.67135 0.68784 0.70194 0.73250 0.76832 0.78336 0.81093 0.82801 0.85373 0.86652 0.87766 0.89973 0.90836 0.91155 0.93967 0.94671 0.94812 0.95506 0.96640 0.98729 0.99870 1.00498 1.00783 1.01862 1.02672 1.06630 1.07770 1.08688 1.09271 1.09453 1.10537 1.11793 1.13131 1.14821 1.15357 1.15664 1.17339 1.18487 1.19447 1.20296 1.22909 1.27333 1.28368 1.30151 1.33811 1.36749 1.40010 1.40680 1.48298 1.53049 1.66396 22.30355 22.43440 22.48742 22.52170 22.53999 22.54300 22.58121 22.60781 22.61711 22.62845 22.65946 22.66587 22.67928 22.68907 22.69532 22.71607 22.76436 22.77403 41.55126 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.235721 -0.357622 -0.352571 -0.375859 -0.356226 -0.542201 -0.696498 0.171497 -0.306295 -0.266987 0.350769 -0.389565 0.430583 -0.830855 -0.375098 -0.396481 -0.244601 -0.242404 -0.238463 0.182819 0.182582 0.189693 0.189596 0.213772 0.216342 0.193362 0.193201 0.230261 0.232079 0.214291 0.210449 0.210343 0.227392 0.257552 0.221373 0.232742 0.246845 0.235910 0.251653 0.232032 0.228263 0.229667 0.232378 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C C C C C C C C C C C C C C C C C C -0.235721 0.007778 0.026718 0.054255 0.030337 -0.079861 -0.061415 0.171497 -0.078903 -0.009435 0.350769 -0.168192 0.430583 -0.115358 -0.123445 -0.164449 -0.016337 -0.012736 -0.006086 0.00000 -1.16405299e+00 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