Gaussian 09 GINC-KIMIK2064 CBGUSER 000216185 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:17,9,15,16,6,7,13,14,4,5,8,11,12,3,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3/rA:38ONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s2;s6s7;s1s8;s1s2;s10;s12;s12;s13;s14;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9290.inp" -scrdir="/scratch/" chk=000216185.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 000216185 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 10 11 3 8 11 4 5 18 6 19 20 7 21 22 9 23 24 9 25 26 10 27 28 29 30 12 31 32 33 13 14 15 34 16 35 17 36 17 37 38 1.4495 1.4591 1.511 1.4982 1.4851 1.5453 1.5454 1.1209 1.5334 1.1078 1.1073 1.5337 1.1068 1.1079 1.5347 1.1061 1.1073 1.5347 1.1072 1.1062 1.5528 1.1078 1.1102 1.1056 1.1071 1.5106 1.1112 1.1044 1.1081 1.4031 1.4004 1.3972 1.0877 1.3976 1.0924 1.3991 1.0885 1.3983 1.0886 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 10 3 3 8 2 2 2 4 4 5 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 9 9 23 5 5 5 9 9 25 2 2 2 10 10 27 6 6 6 7 7 29 1 1 1 8 8 12 1 1 1 2 2 32 10 10 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 8 11 11 4 5 18 5 18 18 6 19 20 19 20 20 7 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 12 31 12 31 31 2 32 33 32 33 33 13 14 14 15 34 34 16 35 35 17 36 36 17 37 37 16 38 38 109.3779 113.3278 114.0412 103.5703 108.7527 108.9053 111.0657 109.6484 109.1959 109.2557 110.697 109.5265 110.3161 110.2639 109.886 106.049 110.6535 110.5414 109.5323 109.748 110.1556 106.1123 111.3207 109.7065 109.8965 109.9287 109.8263 106.0245 111.3711 109.8986 109.6784 109.7944 109.9166 106.042 106.2042 112.3767 107.4694 112.7204 110.8934 107.1023 111.0509 110.0412 109.7231 110.0304 109.7266 106.1495 105.2031 109.241 104.7765 112.8997 112.9978 111.1568 108.2256 105.233 106.3438 115.4161 109.5098 111.5873 119.2309 120.8869 119.8815 119.8835 120.318 119.7981 120.022 119.1337 120.84 120.1982 119.8633 119.9383 120.1246 119.8523 120.0229 119.8888 120.0287 120.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 11 11 11 10 10 10 8 8 8 11 11 11 3 3 3 11 11 11 3 3 3 8 8 8 2 2 2 5 5 5 18 18 18 2 2 2 4 4 4 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 1 1 8 8 31 31 10 10 14 14 10 10 13 13 12 12 34 34 12 12 35 35 13 13 36 36 14 14 37 37 1 1 1 1 1 1 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 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 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 10 11 11 11 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 12 31 2 32 33 4 5 18 4 5 18 10 27 28 10 27 28 1 32 33 1 32 33 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 1 12 31 1 12 31 1 12 31 13 14 13 14 13 14 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 38 0.3063 121.7688 -119.0601 -17.1116 -141.0277 100.4676 62.7041 -177.8487 -57.4861 -179.1205 -59.6733 60.6893 98.1819 -25.5017 -143.0805 -25.9081 -149.5917 92.8294 -96.9408 20.6226 147.5297 26.6828 144.2462 -88.8468 176.8024 55.0117 -61.3533 57.82 -63.9707 179.6644 -61.8561 176.3532 59.9883 -176.6538 61.5532 -55.0231 -57.7655 -179.5585 63.8652 61.8739 -59.919 -176.4953 -56.8702 -178.7712 65.0312 64.4863 -57.4147 -173.6123 -178.9667 59.1323 -57.0653 56.8206 -65.0757 178.7205 179.0789 57.1826 -59.0212 -64.4423 173.6614 57.4576 55.1321 177.2099 -66.3474 176.9041 -61.0181 55.4246 -66.81 55.2678 171.7105 -55.1323 -177.2164 66.3451 66.8243 -55.2597 -171.6982 -176.8941 61.0218 -55.4167 16.2653 -102.78 129.9974 139.7339 20.6886 -106.5341 -100.1934 140.7613 13.5387 170.7749 -8.9124 -72.5482 107.7644 55.6404 -124.047 179.8893 -0.3352 -0.4201 179.3553 -179.9595 0.787 0.3552 -178.8983 0.1655 -179.9899 -179.6111 0.2335 -0.035 -179.8617 179.2056 -0.6211 0.1547 179.9369 -179.6898 0.0924 -0.2203 179.9976 179.6061 -0.176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52423 LenC2= 9697 LenP2D= 31837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.68D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00378 0.00482 0.00496 0.00596 0.00699 0.00973 0.01479 0.01851 0.01937 0.02041 0.02087 0.02101 0.02107 0.02111 0.02114 0.02117 0.02132 0.02513 0.03667 0.03818 0.03895 0.03983 0.04262 0.04736 0.04779 0.04820 0.04856 0.05126 0.05236 0.05482 0.05561 0.05975 0.06047 0.06616 0.06759 0.07438 0.07967 0.08004 0.08050 0.08107 0.08154 0.08237 0.08334 0.08525 0.08973 0.09235 0.11092 0.11328 0.12036 0.12359 0.13906 0.15742 0.15965 0.15976 0.15999 0.16000 0.16003 0.16108 0.16895 0.19702 0.21158 0.21397 0.22003 0.22033 0.23558 0.24039 0.24899 0.25552 0.26979 0.27494 0.27947 0.28604 0.28747 0.29101 0.30310 0.31328 0.31584 0.31827 0.32194 0.32483 0.32647 0.32822 0.32855 0.32876 0.32893 0.32912 0.32921 0.32967 0.33000 0.33013 0.33073 0.33183 0.33669 0.34483 0.34954 0.34986 0.35033 0.35053 0.36341 0.37088 0.37788 0.41668 0.42060 0.45429 0.45555 0.45910 0.46362 RFO step: Lambda=-2.16467294D-08. 1 2 0.00109906 0.00000048 0.00000030 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.79945 2.86828 2.85211 2.81674 2.74278 2.92946 2.92020 2.10750 2.92232 2.09429 2.09259 2.92851 2.09064 2.09698 2.92086 2.09190 2.09753 2.92068 2.09726 2.09215 3.00604 2.07878 2.08929 2.09228 2.09716 2.88436 2.09630 2.07225 2.09440 2.68231 2.67566 2.66905 2.07531 2.67162 2.06769 2.67388 2.07136 2.67214 2.07164 2.07099 1.83544 1.98333 2.08036 1.77207 1.88990 1.96744 1.92107 1.91631 1.89271 1.87526 1.95354 1.88172 1.92281 1.92284 1.91807 1.86237 1.94078 1.93219 1.90298 1.89179 1.91703 1.87803 1.93625 1.91647 1.91078 1.92784 1.90736 1.86366 1.95736 1.90249 1.90826 1.90358 1.92731 1.86223 1.83199 1.94449 1.90911 1.96354 1.91125 1.90212 1.93053 1.92801 1.90612 1.92238 1.90898 1.86659 1.82016 1.93269 1.89276 2.00378 1.90364 1.90676 1.86585 1.87798 1.87174 2.00057 1.91309 1.92892 2.08508 2.12200 2.07602 2.10613 2.09146 2.08559 2.10170 2.06507 2.11636 2.09606 2.09210 2.09502 2.10122 2.08900 2.09294 2.08513 2.09790 2.10013 0.11559 2.28001 -1.91122 -0.53672 -2.69381 1.51393 1.38185 -2.77772 -0.68442 -2.81324 -0.68962 1.40368 1.61825 -0.51155 -2.61563 -0.63762 -2.76742 1.41169 -1.46024 0.61914 2.79968 0.73267 2.81206 -1.29060 -3.13839 1.02737 -0.99868 0.99002 -1.12739 3.12973 -1.05417 3.11160 1.08554 -3.07908 1.10000 -0.96281 -0.97049 -3.07459 1.14578 1.08459 -1.01951 -3.08232 -0.99077 -3.12673 1.11569 1.10274 -1.03322 -3.07398 -3.13318 1.01405 -1.02672 0.97331 -1.13643 3.11712 3.10107 0.99133 -1.03831 -1.13472 3.03873 1.00909 0.95717 3.09023 -1.14467 3.08651 -1.06362 0.98467 -1.15131 0.98175 3.03004 -0.95715 -3.09351 1.14297 1.15195 -0.98440 -3.03111 -3.09015 1.05668 -0.99003 0.32030 -1.79759 2.33950 2.43765 0.31976 -1.82634 -1.72755 2.43775 0.29166 3.07923 -0.04799 -1.14875 2.00723 0.99568 -2.13154 3.13964 -0.00667 -0.01595 3.12093 -3.14141 0.01144 0.01449 -3.11585 0.00671 -3.14057 -3.13018 0.00573 -0.00386 -3.13889 3.12614 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-0.00080 0.00023 0.00026 0.00028 0.00011 0.00014 0.00016 -0.00028 -0.00048 -0.00027 0.00005 -0.00015 0.00006 -0.00003 -0.00001 -0.00004 0.00008 0.00010 0.00008 0.00012 0.00014 0.00011 -0.00009 -0.00018 -0.00006 -0.00004 -0.00013 -0.00001 -0.00013 -0.00023 -0.00011 -0.00012 -0.00012 -0.00011 -0.00013 -0.00013 -0.00012 -0.00014 -0.00013 -0.00012 0.00001 0.00004 0.00003 0.00008 0.00011 0.00010 0.00009 0.00012 0.00011 0.00001 0.00003 0.00002 0.00000 0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00004 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00004 -0.00005 -0.00026 -0.00027 -0.00022 -0.00024 -0.00024 -0.00019 -0.00035 -0.00036 -0.00031 -0.00084 -0.00109 -0.00086 -0.00110 -0.00095 -0.00120 -0.00019 -0.00018 0.00005 0.00006 0.00019 0.00024 -0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00004 -0.00001 -0.00003 -0.00001 -0.00005 -0.00003 0.00003 0.00001 0.00000 -0.00002 2.79938 2.86850 2.85201 2.81668 2.74273 2.92949 2.92033 2.10751 2.92231 2.09430 2.09257 2.92845 2.09064 2.09697 2.92087 2.09190 2.09753 2.92067 2.09725 2.09216 3.00614 2.07876 2.08930 2.09228 2.09715 2.88433 2.09630 2.07222 2.09439 2.68232 2.67567 2.66905 2.07531 2.67162 2.06769 2.67389 2.07136 2.67215 2.07164 2.07100 1.83538 1.98360 2.08032 1.77207 1.89007 1.96732 1.92114 1.91618 1.89266 1.87531 1.95355 1.88172 1.92282 1.92282 1.91804 1.86239 1.94082 1.93219 1.90287 1.89184 1.91709 1.87799 1.93624 1.91647 1.91080 1.92784 1.90737 1.86364 1.95737 1.90249 1.90830 1.90356 1.92730 1.86222 1.83205 1.94450 1.90916 1.96348 1.91125 1.90207 1.93052 1.92803 1.90608 1.92240 1.90899 1.86659 1.82016 1.93273 1.89281 2.00371 1.90359 1.90679 1.86583 1.87781 1.87170 2.00061 1.91318 1.92901 2.08509 2.12200 2.07602 2.10613 2.09145 2.08560 2.10171 2.06507 2.11636 2.09606 2.09210 2.09501 2.10122 2.08901 2.09294 2.08513 2.09790 2.10013 0.11587 2.28023 -1.91091 -0.53694 -2.69397 1.51378 1.38093 -2.77875 -0.68543 -2.81395 -0.69045 1.40288 1.61849 -0.51128 -2.61534 -0.63751 -2.76728 1.41185 -1.46052 0.61866 2.79941 0.73272 2.81191 -1.29053 -3.13843 1.02736 -0.99872 0.99011 -1.12729 3.12981 -1.05405 3.11174 1.08565 -3.07917 1.09982 -0.96287 -0.97053 -3.07473 1.14577 1.08446 -1.01974 -3.08243 -0.99089 -3.12685 1.11558 1.10261 -1.03334 -3.07410 -3.13332 1.01392 -1.02684 0.97332 -1.13639 3.11716 3.10115 0.99144 -1.03821 -1.13463 3.03884 1.00920 0.95718 3.09026 -1.14464 3.08651 -1.06359 0.98469 -1.15133 0.98175 3.03003 -0.95711 -3.09349 1.14297 1.15198 -0.98440 -3.03112 -3.09017 1.05664 -0.99008 0.32004 -1.79785 2.33928 2.43741 0.31952 -1.82653 -1.72789 2.43740 0.29135 3.07838 -0.04908 -1.14961 2.00612 0.99472 -2.13273 3.13946 -0.00684 -0.01590 3.12099 -3.14122 0.01168 0.01444 -3.11585 0.00670 -3.14056 -3.13020 0.00573 -0.00385 -3.13886 3.12610 -0.00891 0.00411 3.13824 -3.13181 0.00233 -0.00553 -3.13966 3.12946 -0.00467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000007 0.004033 0.001099 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.479970e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 10 11 3 8 11 4 5 18 6 19 20 7 21 22 9 23 24 9 25 26 10 27 28 29 30 12 31 32 33 13 14 15 34 16 35 17 36 17 37 38 1.4814 1.5178 1.5093 1.4906 1.4514 1.5502 1.5453 1.1152 1.5464 1.1083 1.1074 1.5497 1.1063 1.1097 1.5457 1.107 1.11 1.5456 1.1098 1.1071 1.5907 1.1 1.1056 1.1072 1.1098 1.5263 1.1093 1.0966 1.1083 1.4194 1.4159 1.4124 1.0982 1.4138 1.0942 1.415 1.0961 1.414 1.0963 1.0959 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 10 3 3 8 2 2 2 4 4 5 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 9 9 23 5 5 5 9 9 25 2 2 2 10 10 27 6 6 6 7 7 29 1 1 1 8 8 12 1 1 1 2 2 32 10 10 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 8 11 11 4 5 18 5 18 18 6 19 20 19 20 20 7 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 12 31 12 31 31 2 32 33 32 33 33 13 14 14 15 34 34 16 35 35 17 36 36 17 37 37 16 38 38 105.1631 113.6364 119.1957 101.5323 108.2833 112.7258 110.0695 109.7963 108.4442 107.4447 111.9294 107.8145 110.1687 110.1706 109.897 106.7062 111.1983 110.7061 109.033 108.3919 109.8375 107.6033 110.9392 109.8058 109.4794 110.4571 109.2838 106.7796 112.1483 109.0044 109.3352 109.0674 110.4269 106.6982 104.9653 111.4108 109.3839 112.5027 109.5066 108.9834 110.6111 110.4671 109.2124 110.1444 109.3765 106.9478 104.2873 110.7349 108.4472 114.8084 109.0706 109.2493 106.9053 107.6002 107.2429 114.6242 109.6122 110.5192 119.4662 121.5815 118.9473 120.6722 119.8317 119.4955 120.4183 118.32 121.2584 120.0952 119.8682 120.0357 120.3911 119.6909 119.9169 119.4694 120.2007 120.3286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 11 11 11 10 10 10 8 8 8 11 11 11 3 3 3 11 11 11 3 3 3 8 8 8 2 2 2 5 5 5 18 18 18 2 2 2 4 4 4 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 1 1 8 8 31 31 10 10 14 14 10 10 13 13 12 12 34 34 12 12 35 35 13 13 36 36 14 14 37 1 1 1 1 1 1 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 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 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 10 11 11 11 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 12 31 2 32 33 4 5 18 4 5 18 10 27 28 10 27 28 1 32 33 1 32 33 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 1 12 31 1 12 31 1 12 31 13 14 13 14 13 14 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 6.6228 130.635 -109.5048 -30.7516 -154.344 86.742 79.1743 -159.1515 -39.2144 -161.1865 -39.5124 80.4248 92.7192 -29.3095 -149.8644 -36.5328 -158.5614 80.8836 -83.6657 35.4744 160.4098 41.9789 161.1189 -73.9457 -179.8168 58.8642 -57.2203 56.7242 -64.5948 179.3206 -60.3996 178.2814 62.1968 -176.4184 63.0254 -55.1649 -55.605 -176.1611 65.6485 62.1423 -58.4139 -176.6042 -56.7671 -179.1485 63.9244 63.1824 -59.199 -176.1261 -179.5179 58.1007 -58.8265 55.7667 -65.1124 178.5979 177.6781 56.7989 -59.4907 -65.0147 174.1061 57.8165 54.8418 177.057 -65.5846 176.8439 -60.9409 56.4176 -65.9653 56.2499 173.6083 -54.8408 -177.2448 65.4875 66.002 -56.402 -173.6697 -177.0528 60.5431 -56.7245 18.3516 -102.9942 134.0435 139.6668 18.3209 -104.6414 -98.9811 139.6731 16.7107 176.4266 -2.7495 -65.8184 115.0055 57.0481 -122.1281 179.8884 -0.3819 -0.9137 178.816 -179.9896 0.6554 0.8301 -178.5248 0.3846 -179.9412 -179.346 0.3282 -0.221 -179.8454 179.1147 -0.5096 0.237 179.8085 -179.4367 0.1349 -0.3188 -179.8898 179.3048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 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23.1430 18.2030 6.0823 47.0426 -0.9876 1.0673 1.1843 -3976.9202 -1112.8407 -1065.6371 16.3456 31.8485 10.3875 -191.6605 39.8907 -172.6393 -803.5356 -817.0619 -363.0231 -52.3351 23.0488 -9.0972 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 0 210.1665999999999 AuxInfo=1/0/N:17,9,15,16,6,7,13,14,4,5,8,11,12,3,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3/rA:38ONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s2;s6s7;s1s8;s1s2;s10;s12;s12;s13;s14;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.385716 0.000000 3.214705 1.509269 0.000000 4.599990 2.479720 1.550204 0.000000 3.777806 2.543204 1.545306 2.532534 0.000000 5.729296 3.871629 2.566156 1.546426 2.985205 0.000000 5.092159 3.907642 2.553709 2.958824 1.549702 2.541589 0.000000 2.426539 1.490556 2.510689 3.162422 3.852900 4.541281 5.047787 0.000000 6.068806 4.390684 3.007794 2.547331 2.568326 1.545651 1.545557 5.408773 0.000000 1.481408 2.444740 3.279832 4.350456 4.352268 5.526413 5.531064 1.590729 6.228106 0.000000 1.517828 1.451418 2.553746 3.822574 2.961490 5.086993 4.470598 2.278902 5.312812 2.382153 0.000000 2.474943 3.425517 3.663433 4.669397 4.724675 5.506861 5.559754 2.626331 6.265021 1.526335 3.571874 0.000000 3.797582 4.351318 4.520312 5.164036 5.770760 5.903151 6.449141 3.242525 6.908545 2.544780 4.769781 1.419419 0.000000 2.798776 4.036132 3.912813 5.102138 4.585104 5.660632 5.204429 3.691651 6.144279 2.568676 3.973459 1.415900 2.442332 0.000000 4.933189 5.521037 5.398473 5.959445 6.539173 6.391756 6.945428 4.550651 7.378846 3.850556 5.965171 2.460691 1.412398 2.825393 0.000000 4.211395 5.276079 4.900899 5.906299 5.520844 6.168873 5.807851 4.880581 6.668987 3.865056 5.349325 2.455705 2.818855 1.413758 2.443405 0.000000 5.104105 5.915450 5.565460 6.297657 6.432878 6.517217 6.657303 5.236805 7.268468 4.372147 6.211421 2.846009 2.449736 2.453754 1.414957 1.414037 0.000000 3.122193 2.162606 1.115240 2.177347 2.159866 2.798414 2.781465 2.635041 3.361189 2.996289 3.003488 2.916376 3.730092 3.003625 4.440792 3.850069 4.494666 0.000000 5.008587 2.680640 2.163921 1.108251 2.780598 2.191247 3.350458 3.565856 2.822444 4.899942 3.938365 5.480749 6.039214 5.973952 6.945316 6.889295 7.333565 3.080753 0.000000 4.745958 2.703245 2.193875 1.107351 3.499399 2.187064 3.973219 2.836048 3.507591 4.151176 4.146177 4.422743 4.643830 5.104786 5.462977 5.860319 6.022807 2.528706 1.777642 0.000000 3.297826 2.837253 2.195643 3.502775 1.106317 3.980862 2.169652 4.071525 3.508853 4.174883 2.721508 4.523281 5.738924 4.164628 6.489579 5.149389 6.239944 2.491197 3.801514 4.356713 0.000000 4.250980 2.751612 2.176641 2.807439 1.109672 3.402449 2.190912 4.211222 2.858559 4.906402 3.093924 5.533930 6.582404 5.532757 7.464977 6.558247 7.457270 3.079780 2.596976 3.812148 1.788254 0.000000 6.674614 4.662035 3.521373 2.185618 3.988973 1.106985 3.506902 5.218538 2.193279 6.354575 5.966255 6.359266 6.591955 6.626961 7.047870 7.081298 7.282409 3.807611 2.522725 2.511042 5.029541 4.227942 0.000000 5.724686 4.203176 2.840360 2.183631 3.399296 1.109968 2.826508 4.633647 2.180419 5.397527 5.370493 5.075909 5.342427 5.121763 5.623762 5.414663 5.658578 2.615803 3.103783 2.512175 4.212061 4.084539 1.779575 0.000000 5.058436 4.239196 2.829257 3.378719 2.180233 2.823520 1.109821 5.153770 2.177419 5.404368 4.764766 5.137455 5.967037 4.589914 6.273492 4.981137 5.827437 2.597561 4.042845 4.220089 2.470852 3.098897 3.837196 2.655364 0.000000 5.723020 4.715542 3.507453 3.961645 2.182524 3.506885 1.107119 5.964902 2.192912 6.362986 5.052096 6.438278 7.417463 5.951568 7.894592 6.536353 7.495627 3.786928 4.170439 5.017701 2.492304 2.505270 4.356622 3.839680 1.778624 0.000000 3.312069 2.151510 2.593704 2.816828 4.114186 4.049603 5.042073 1.100045 5.164975 2.253878 3.247306 2.704270 2.904499 3.808924 4.076391 4.763133 4.878092 2.519907 3.418721 2.182218 4.510664 4.578808 4.613746 4.013438 5.054505 6.063794 0.000000 3.003666 2.130262 3.399725 3.834366 4.661010 5.313204 5.938702 1.105603 6.205864 2.219752 2.693068 3.459605 3.909757 4.634119 5.283893 5.840244 6.116328 3.698370 3.986236 3.406433 4.899421 4.810018 5.861125 5.524783 6.156044 6.815140 1.795468 0.000000 6.998259 5.442949 4.006963 3.511674 3.525178 2.193558 2.189351 6.387651 1.107188 7.133512 6.343946 7.001589 7.564485 6.756682 7.861577 7.087972 7.635925 4.173393 3.842050 4.354397 4.339333 3.868172 2.547076 2.500633 2.493084 2.539165 6.056644 7.224396 0.000000 6.465012 4.590169 3.428760 2.828744 2.854706 2.179346 2.181391 5.739522 1.109771 6.706741 5.480460 6.961389 7.652677 6.943245 8.251045 7.598224 8.227056 4.059058 2.651854 3.828692 3.849824 2.697842 2.500228 3.092686 3.092044 2.504242 5.593642 6.392153 1.781517 0.000000 2.113092 3.276984 4.311326 5.279605 5.384515 6.529247 6.618746 2.216780 7.287566 1.109314 3.041943 2.162566 2.815247 3.291062 4.156878 4.491540 4.844939 4.089957 5.741239 4.961024 5.176251 5.843566 7.294091 6.415399 6.512518 7.432694 2.882275 2.342149 8.211118 7.717256 0.000000 2.124348 2.153008 2.753909 4.107030 2.540748 5.172263 4.032150 3.278661 5.071517 3.291664 1.096585 4.260469 5.555257 4.330975 6.631006 5.644482 6.673131 3.260310 4.155985 4.675943 2.047399 2.579033 6.111432 5.509503 4.404931 4.402930 4.143591 3.759371 6.063321 5.185449 4.007825 0.000000 2.128250 2.101151 3.459679 4.506341 3.894367 5.893586 5.435139 2.622975 6.168972 2.825398 1.108309 4.243231 5.333783 4.829012 6.631796 6.232758 7.018748 4.005243 4.425518 4.715426 3.712718 3.789152 6.673321 6.267202 5.819973 5.972005 3.690556 2.565219 7.237619 6.200105 3.117463 1.811867 0.000000 4.181996 4.458895 4.844440 5.284316 6.233710 6.170341 7.009269 3.116171 7.314122 2.742485 4.986801 2.184421 1.098209 3.439617 2.174471 3.916988 3.441246 4.238622 6.055845 4.585469 6.314714 6.923477 6.733596 5.717458 6.652954 8.018959 2.695350 3.511919 8.028321 7.963369 2.733832 5.906838 5.366558 0.000000 2.372435 3.875000 3.775779 5.165586 4.116493 5.747880 4.828972 3.882331 5.977624 2.755055 3.508621 2.161456 3.425974 1.094173 3.919318 2.191185 3.452139 3.033839 5.926928 5.375046 3.475778 5.020210 6.790272 5.345453 4.293316 5.426934 4.232006 4.807309 6.625960 6.703785 3.529436 3.634680 4.410011 4.333003 0.000000 5.916729 6.346224 6.230919 6.596884 7.451154 6.973217 7.797364 5.265906 8.080143 4.720865 6.894646 3.451066 2.176770 3.921484 1.096118 3.438601 2.180874 5.309436 7.577966 5.969038 7.486227 8.354014 7.501009 6.170660 7.128170 8.781982 4.660624 5.888778 8.512029 8.952649 4.902023 7.618023 7.500129 2.498994 5.015337 0.000000 4.824738 5.966006 5.452760 6.513628 5.805177 6.608879 5.917730 5.769205 6.898097 4.743020 5.929687 3.445546 3.915082 2.176204 3.438075 1.096266 2.178890 4.415544 7.488816 6.607685 5.321516 6.870418 7.559175 5.830746 4.996005 6.502781 5.704301 6.760737 7.205309 7.860267 5.402455 6.042647 6.865991 5.013189 2.524598 4.346612 0.000000 6.167918 6.947523 6.484781 7.131393 7.282700 7.174368 7.334778 6.296772 7.897926 5.468052 7.269369 3.941931 3.443556 3.447569 2.182483 2.183023 1.095923 5.387468 8.200227 6.857958 7.096999 8.339600 7.886894 6.224746 6.417805 8.134626 5.870664 7.178291 8.136314 8.910896 5.918822 7.681479 8.100492 4.346030 4.361680 2.514892 2.514194 0.000000 0.6555155 0.3182765 0.2689431 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52423 LenC2= 9696 LenP2D= 31778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.04D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -712.871353789688 -712.961453428148 -0.090099638460 -713.163499628292 -0.202046200144 -713.165450919856 -0.001951291565 -713.171143885873 -0.005692966017 -713.171532088717 -0.000388202844 -713.171550802043 -0.000018713326 -713.171555547981 -0.000004745938 -713.171559302430 -0.000003754449 -713.171559843578 -0.000000541148 -713.171559783638 0.000000059941 -713.171559918988 -0.000000135350 -713.171559922828 -0.000000003840 -713.171559923152 -0.000000000324 -713.171559923235 -0.000000000083 -713.171559923199 0.000000000037 -713.171559923 16 7.099559900506e+02 -4.144523103962e+03 1.478473765417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.66744495e-01 6.11951716e-01 9.75726793e-02 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 8 7 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 0.010229286 -0.013011752 0.008798015 0.002613858 -0.001756952 0.015135503 -0.002403856 -0.003237705 -0.008748786 0.003463944 0.000687862 0.000170498 0.001827421 -0.001512366 0.001591986 -0.001053434 0.008218270 0.000146143 -0.005167182 -0.004129865 0.005027552 -0.007282162 0.001793571 -0.019149160 -0.004251727 0.003078025 0.004712857 0.008244990 -0.002916215 -0.002776977 -0.006823228 -0.000731295 -0.011400825 0.000962989 -0.002920774 -0.007885004 0.000787023 0.001807589 -0.002488412 -0.004940460 -0.007921031 0.003448366 0.004924993 0.009142717 -0.002265259 -0.000750660 -0.002617000 0.008428990 0.004976743 0.005087857 0.008330227 -0.002868338 0.000647368 -0.000899807 -0.000592258 -0.002949517 0.000373654 -0.001609055 0.001079037 0.002161392 -0.001174861 0.001069676 0.001760708 0.001107248 0.001961750 -0.001593792 -0.000242817 0.001061044 -0.000369110 0.001090029 -0.000955344 0.001200002 0.001739830 0.000996074 0.000539339 -0.000728666 -0.000774215 0.000288203 -0.000034709 -0.007292406 -0.000209344 0.003203446 -0.000320801 0.001346269 -0.000496764 0.000625251 0.001344312 -0.000252366 -0.000808752 -0.002000171 -0.000508372 0.009102561 -0.000568490 -0.005671157 0.002865979 -0.005762278 -0.004539224 -0.001405676 0.000851750 0.000458031 0.001915217 -0.006428518 0.000290004 -0.001154947 -0.001228938 0.002869341 0.004404731 -0.000760514 -0.000136813 -0.001796960 0.004823668 0.002738935 0.002668995 0.004055951 0.019149160 0.004687836 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -713.182111420662 -713.182140858326 -0.000029437664 -713.182140843618 0.000000014707 -713.182140954322 -0.000000110704 -713.182140969795 -0.000000015472 -713.182140971519 -0.000000001725 -713.182140971542 -0.000000000023 -713.182140971573 -0.000000000030 -713.182140972 8 7.094179004152e+02 -4.125970690496e+03 1.469554388949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13247 0.85926 0.94920 0.92844 1.00597 1.10274 1.27565 0.24027 0.35374 0.43870 1.15943 0.83078 0.83393 0.76688 1.04847 0.90724 1.05203 0.26078 0.01460 0.23733 1.17440 0.81406 0.73159 0.56416 0.89617 0.86554 0.81327 0.09462 0.00499 -0.00711 1.17430 0.81416 0.72399 0.62662 0.89901 0.87488 0.88270 0.17998 0.11747 0.13376 1.17428 0.81419 0.72130 0.64499 0.89275 0.88891 0.88244 0.15552 0.16467 0.13520 1.17430 0.81426 0.72221 0.62867 0.89133 0.88968 0.87392 0.14670 0.15021 0.10666 1.17430 0.81424 0.72199 0.63450 0.89946 0.87703 0.87637 0.16136 0.09669 0.15119 1.17436 0.81409 0.73400 0.66480 0.78142 0.92026 0.92512 0.06773 0.20381 0.20666 1.17430 0.81428 0.72362 0.62259 0.88332 0.86662 0.90348 0.15697 0.08520 0.15423 1.17445 0.81397 0.73771 0.61772 0.88744 0.75522 0.90213 0.09393 0.06530 0.13000 1.17448 0.81405 0.75507 0.62597 0.74883 0.85504 0.95366 0.10835 0.09618 0.21344 1.17442 0.81393 0.75797 0.40972 0.80930 0.86747 0.90370 0.09463 -0.07087 -0.16933 1.17437 0.81407 0.74906 0.54907 0.81619 0.87352 0.92678 0.18407 0.11968 0.19688 1.17439 0.81403 0.75172 0.56330 0.81140 0.90022 0.90075 0.21711 0.21883 0.04757 1.17442 0.81415 0.75542 0.51902 0.80974 0.88420 0.90850 0.20977 0.18059 -0.02988 1.17442 0.81414 0.75503 0.52257 0.80115 0.87023 0.93045 0.15588 0.05254 0.14804 1.17442 0.81418 0.75471 0.53236 0.81127 0.87262 0.91915 0.20140 0.08737 0.07754 0.51587 0.26429 0.51142 0.28128 0.51687 0.28829 0.51665 0.27678 0.51130 0.28307 0.51497 0.28588 0.51293 0.29132 0.51291 0.28998 0.51497 0.28531 0.51602 0.24445 0.51618 0.24476 0.51514 0.28587 0.51321 0.29653 0.51540 0.26001 0.51941 0.24051 0.51687 0.27079 0.51652 0.25634 0.51095 0.21575 0.51643 0.26029 0.51632 0.25970 0.51611 0.25735 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 O N 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 -0.286450 -0.111467 0.048314 -0.426877 -0.474270 -0.397943 -0.407122 -0.492244 -0.384617 -0.177873 -0.345090 0.409053 -0.403703 -0.399308 -0.225924 -0.224447 -0.245021 0.219832 0.207295 0.194841 0.206576 0.205625 0.199146 0.195751 0.197113 0.199720 0.239523 0.239063 0.198986 0.190266 0.224588 0.240075 0.212342 0.227142 0.273299 0.223280 0.223980 0.226543 0.00000 -3.89719666e-01 5.97115870e-01 -3.36535876e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9906 1.5177 -0.0855 1.8144 -103.0091 -103.9536 -96.7761 6.8363 -1.9814 -1.3089 -1.7628 -2.7073 4.4702 6.8363 -1.9814 -1.3089 67.2842 8.0986 -3.7969 23.1116 15.3005 5.4000 48.8618 -3.8733 -2.0640 0.2699 -3921.7885 -1101.6658 -1189.6667 69.5166 -30.5604 57.8231 -189.6741 -18.6145 -167.4399 -781.8332 -828.5581 -375.1267 -45.9453 6.3389 10.1189 0 -713.182141 7.219E-9 1.361E-5 -1.3106257,-2.0128366,3.3234623,5.0826274,-1.4731286,-0.9731232 C01 [X(C15H21N1O1)] -0.3897197 0.5971159 -0.0336536 @ 0.000074392 0.000007786 0.000026827 0.000016584 -0.000002221 0.000006928 -0.000000699 -0.000002036 -0.000025070 -0.000010306 0.000009996 0.000021074 -0.000019285 -0.000000506 0.000029830 0.000004329 -0.000003742 -0.000006896 0.000003906 -0.000003832 -0.000015087 -0.000003775 -0.000010111 -0.000012030 0.000004481 -0.000006289 0.000006227 -0.000006471 -0.000033484 0.000015965 -0.000083377 0.000012974 -0.000033336 0.000006289 0.000004995 -0.000015548 0.000000333 0.000000197 -0.000005167 -0.000004075 -0.000000402 -0.000001165 0.000001869 0.000002222 -0.000003910 -0.000001434 0.000000929 0.000002096 0.000004522 0.000004450 -0.000003323 0.000002062 0.000000562 0.000000147 -0.000000471 0.000000739 -0.000000268 -0.000000957 -0.000005623 -0.000000834 0.000005442 -0.000004820 -0.000008005 0.000002732 0.000000283 0.000004067 -0.000001605 0.000003179 0.000003469 -0.000002865 0.000001489 0.000001095 -0.000000046 -0.000000788 0.000004667 0.000000842 0.000002621 0.000009214 -0.000004921 -0.000005237 0.000000393 -0.000001668 0.000010905 -0.000003289 -0.000000889 0.000001113 0.000004094 0.000002228 0.000002015 0.000004487 -0.000003787 0.000000437 -0.000007540 0.000012387 0.000003117 0.000013580 -0.000000812 -0.000000818 0.000004145 -0.000002517 -0.000000150 -0.000003476 0.000001145 0.000002226 -0.000000307 -0.000000694 0.000002413 -0.000005429 0.000003817 0.000002767 -0.000002660 0.000003298 0.000002644 -0.000004964 210.1665999999999 AuxInfo=1/0/N:17,9,15,16,6,7,13,14,4,5,8,11,12,3,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3/rA:38ONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s2;s6s7;s1s8;s1s2;s10;s12;s12;s13;s14;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000216185 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:17,9,15,16,6,7,13,14,4,5,8,11,12,3,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3/rA:38ONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s2;s6s7;s1s8;s1s2;s10;s12;s12;s13;s14;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10108.inp" -scrdir="/scratch/" chk=000216185-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 000216185 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000307 0.000080 0.099575 0.028026 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.030944e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1233.8162289477 212 492 212 63 63 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 38 38 38 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 0 210.1665999999999 AuxInfo=1/0/N:17,9,15,16,6,7,13,14,4,5,8,11,12,3,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3/rA:38ONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s2;s6s7;s1s8;s1s2;s10;s12;s12;s13;s14;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.385716 0.000000 3.214706 1.509270 0.000000 4.599990 2.479720 1.550204 0.000000 3.777806 2.543204 1.545305 2.532534 0.000000 5.729296 3.871630 2.566156 1.546426 2.985205 0.000000 5.092160 3.907642 2.553709 2.958824 1.549702 2.541590 0.000000 2.426539 1.490556 2.510690 3.162422 3.852899 4.541281 5.047788 0.000000 6.068806 4.390685 3.007794 2.547331 2.568326 1.545651 1.545558 5.408773 0.000000 1.481408 2.444741 3.279833 4.350457 4.352268 5.526414 5.531065 1.590730 6.228107 0.000000 1.517828 1.451418 2.553746 3.822574 2.961490 5.086994 4.470598 2.278902 5.312813 2.382154 0.000000 2.474943 3.425517 3.663432 4.669397 4.724675 5.506862 5.559754 2.626330 6.265021 1.526334 3.571874 0.000000 3.797582 4.351319 4.520312 5.164037 5.770759 5.903152 6.449142 3.242525 6.908545 2.544780 4.769782 1.419419 0.000000 2.798776 4.036132 3.912813 5.102139 4.585103 5.660633 5.204430 3.691651 6.144279 2.568675 3.973459 1.415900 2.442331 0.000000 4.933190 5.521037 5.398473 5.959445 6.539173 6.391756 6.945428 4.550651 7.378846 3.850556 5.965171 2.460692 1.412398 2.825393 0.000000 4.211395 5.276079 4.900898 5.906299 5.520843 6.168873 5.807852 4.880580 6.668987 3.865055 5.349325 2.455705 2.818854 1.413758 2.443405 0.000000 5.104106 5.915451 5.565460 6.297657 6.432877 6.517218 6.657304 5.236806 7.268468 4.372147 6.211421 2.846009 2.449736 2.453754 1.414958 1.414037 0.000000 3.122193 2.162606 1.115239 2.177347 2.159865 2.798414 2.781466 2.635041 3.361189 2.996289 3.003489 2.916376 3.730093 3.003625 4.440792 3.850069 4.494666 0.000000 5.008587 2.680640 2.163921 1.108251 2.780597 2.191247 3.350458 3.565855 2.822444 4.899942 3.938365 5.480748 6.039214 5.973952 6.945316 6.889294 7.333564 3.080753 0.000000 4.745957 2.703245 2.193875 1.107351 3.499398 2.187064 3.973219 2.836048 3.507591 4.151175 4.146177 4.422743 4.643831 5.104786 5.462977 5.860319 6.022808 2.528706 1.777642 0.000000 3.297826 2.837253 2.195643 3.502775 1.106317 3.980862 2.169652 4.071525 3.508853 4.174883 2.721508 4.523280 5.738924 4.164629 6.489579 5.149388 6.239943 2.491197 3.801514 4.356713 0.000000 4.250979 2.751611 2.176641 2.807439 1.109673 3.402450 2.190912 4.211222 2.858561 4.906402 3.093924 5.533930 6.582404 5.532757 7.464977 6.558247 7.457270 3.079780 2.596976 3.812148 1.788254 0.000000 6.674614 4.662036 3.521373 2.185618 3.988973 1.106985 3.506903 5.218539 2.193279 6.354576 5.966256 6.359266 6.591956 6.626961 7.047871 7.081298 7.282410 3.807611 2.522725 2.511043 5.029541 4.227943 0.000000 5.724686 4.203177 2.840360 2.183631 3.399296 1.109968 2.826509 4.633648 2.180419 5.397527 5.370494 5.075909 5.342428 5.121764 5.623762 5.414663 5.658578 2.615803 3.103783 2.512175 4.212061 4.084540 1.779575 0.000000 5.058436 4.239196 2.829257 3.378718 2.180232 2.823520 1.109821 5.153770 2.177419 5.404368 4.764765 5.137454 5.967037 4.589914 6.273492 4.981136 5.827437 2.597561 4.042845 4.220089 2.470851 3.098898 3.837197 2.655365 0.000000 5.723019 4.715541 3.507453 3.961644 2.182524 3.506885 1.107119 5.964901 2.192912 6.362986 5.052096 6.438278 7.417462 5.951568 7.894592 6.536353 7.495627 3.786927 4.170439 5.017701 2.492303 2.505269 4.356622 3.839680 1.778624 0.000000 3.312069 2.151510 2.593703 2.816828 4.114185 4.049603 5.042072 1.100044 5.164975 2.253878 3.247306 2.704269 2.904500 3.808923 4.076391 4.763132 4.878092 2.519907 3.418720 2.182218 4.510663 4.578807 4.613746 4.013438 5.054504 6.063793 0.000000 3.003666 2.130262 3.399725 3.834366 4.661010 5.313204 5.938702 1.105602 6.205864 2.219752 2.693069 3.459604 3.909757 4.634119 5.283892 5.840243 6.116328 3.698370 3.986235 3.406432 4.899421 4.810018 5.861125 5.524783 6.156043 6.815140 1.795468 0.000000 6.998260 5.442949 4.006963 3.511674 3.525179 2.193558 2.189351 6.387651 1.107188 7.133512 6.343947 7.001589 7.564485 6.756683 7.861577 7.087972 7.635926 4.173393 3.842050 4.354398 4.339333 3.868173 2.547076 2.500633 2.493084 2.539165 6.056644 7.224397 0.000000 6.465012 4.590170 3.428761 2.828743 2.854706 2.179346 2.181391 5.739522 1.109772 6.706742 5.480461 6.961389 7.652678 6.943246 8.251045 7.598224 8.227057 4.059058 2.651854 3.828692 3.849824 2.697843 2.500228 3.092687 3.092045 2.504243 5.593642 6.392153 1.781518 0.000000 2.113092 3.276984 4.311326 5.279605 5.384515 6.529247 6.618746 2.216780 7.287566 1.109314 3.041943 2.162565 2.815248 3.291061 4.156878 4.491540 4.844939 4.089958 5.741239 4.961024 5.176251 5.843565 7.294091 6.415399 6.512518 7.432693 2.882275 2.342149 8.211119 7.717256 0.000000 2.124348 2.153007 2.753909 4.107030 2.540748 5.172264 4.032150 3.278661 5.071518 3.291664 1.096585 4.260469 5.555257 4.330975 6.631006 5.644482 6.673131 3.260310 4.155985 4.675943 2.047399 2.579033 6.111432 5.509503 4.404930 4.402929 4.143591 3.759371 6.063322 5.185449 4.007825 0.000000 2.128249 2.101151 3.459679 4.506341 3.894367 5.893586 5.435139 2.622974 6.168972 2.825398 1.108308 4.243230 5.333783 4.829012 6.631796 6.232758 7.018748 4.005243 4.425518 4.715426 3.712718 3.789152 6.673321 6.267202 5.819973 5.972004 3.690556 2.565219 7.237619 6.200106 3.117463 1.811867 0.000000 4.181996 4.458896 4.844441 5.284317 6.233710 6.170342 7.009270 3.116171 7.314122 2.742485 4.986802 2.184421 1.098209 3.439617 2.174471 3.916988 3.441247 4.238623 6.055845 4.585470 6.314714 6.923477 6.733597 5.717459 6.652954 8.018959 2.695350 3.511919 8.028322 7.963370 2.733832 5.906838 5.366558 0.000000 2.372436 3.875001 3.775780 5.165587 4.116494 5.747881 4.828973 3.882331 5.977625 2.755055 3.508622 2.161456 3.425974 1.094173 3.919318 2.191185 3.452139 3.033840 5.926928 5.375046 3.475778 5.020211 6.790273 5.345454 4.293316 5.426934 4.232006 4.807309 6.625961 6.703786 3.529436 3.634680 4.410012 4.333003 0.000000 5.916729 6.346225 6.230919 6.596884 7.451153 6.973217 7.797365 5.265907 8.080143 4.720865 6.894647 3.451066 2.176770 3.921484 1.096118 3.438600 2.180875 5.309436 7.577966 5.969038 7.486227 8.354014 7.501009 6.170660 7.128169 8.781981 4.660624 5.888778 8.512030 8.952649 4.902023 7.618023 7.500129 2.498994 5.015337 0.000000 4.824739 5.966007 5.452760 6.513628 5.805176 6.608879 5.917730 5.769204 6.898097 4.743019 5.929687 3.445546 3.915081 2.176203 3.438075 1.096266 2.178889 4.415544 7.488815 6.607685 5.321516 6.870418 7.559176 5.830746 4.996004 6.502780 5.704300 6.760737 7.205309 7.860268 5.402455 6.042647 6.865991 5.013189 2.524598 4.346611 0.000000 6.167919 6.947523 6.484782 7.131394 7.282699 7.174368 7.334779 6.296772 7.897926 5.468052 7.269370 3.941932 3.443556 3.447569 2.182484 2.183024 1.095923 5.387469 8.200227 6.857959 7.096999 8.339601 7.886895 6.224747 6.417805 8.134626 5.870664 7.178291 8.136314 8.910897 5.918822 7.681480 8.100492 4.346031 4.361680 2.514891 2.514194 0.000000 C15H21NO 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 0 210.1665999999999 AuxInfo=1/0/N:17,9,15,16,6,7,13,14,4,5,8,11,12,3,10,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3/rA:38ONCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s2;s6s7;s1s8;s1s2;s10;s12;s12;s13;s14;s15s16;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6555154 0.3182765 0.2689431 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 52423 LenC2= 9696 LenP2D= 31778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.04D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -712.896332920539 -712.980741868418 -0.084408947879 -713.171317583197 -0.190575714779 -713.173921493130 -0.002603909934 -713.181773341567 -0.007851848437 -713.182183334454 -0.000409992887 -713.182201202019 -0.000017867565 -713.182206289885 -0.000005087866 -713.182008512493 0.000197777392 -713.182008798160 -0.000000285667 -713.182008870744 -0.000000072584 -713.182009002926 -0.000000132182 -713.182009010214 -0.000000007288 -713.182009010530 -0.000000000317 -713.182009010614 -0.000000000084 -713.182009010629 -0.000000000014 -713.182009011 16 7.094185475741e+02 -4.125971844559e+03 1.469555059026e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 402653184 MDV= 147602496 LenX= 147602496 LenY= 147557111 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= 22578 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737080. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 2.11D+02 4.89D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 4.70D+01 1.42D+00. 114 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 1.47D-01 3.43D-02. 114 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 3.30D-05 8.10D-04. 57 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 5.61D-09 5.12D-06. 3 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 5.12D-13 7.16D-08. 2 vectors produced by pass 6 Test12= 9.39D-15 1.00D-09 XBig12= 3.05D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 518 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.959 -17.748 164.916 11.300 5.890 152.057 245.320 -49.105 288.280 26.734 15.801 293.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2853.800S 2017-11-22T22:20:35.000+01:00 -18.75225 -13.99825 -9.95742 -9.94980 -9.92707 -9.92458 -9.91017 -9.90415 -9.90278 -9.90185 -9.90154 -9.89549 -9.89095 -9.89030 -9.88747 -9.88699 -9.88497 -0.93577 -0.82873 -0.77244 -0.74388 -0.70238 -0.66984 -0.66792 -0.66517 -0.64842 -0.57851 -0.56790 -0.54171 -0.54004 -0.51929 -0.51178 -0.49038 -0.46626 -0.44743 -0.42981 -0.41125 -0.41001 -0.40558 -0.39176 -0.38538 -0.38276 -0.37722 -0.37155 -0.36743 -0.35663 -0.34357 -0.32550 -0.32249 -0.32226 -0.31421 -0.30336 -0.29706 -0.29568 -0.29441 -0.27541 -0.27239 -0.26381 -0.25665 -0.22205 -0.21980 -0.20010 -0.17833 -0.03638 -0.03170 0.05474 0.07030 0.08631 0.09351 0.09380 0.10181 0.10491 0.10884 0.11140 0.11469 0.12475 0.13247 0.13399 0.13647 0.14341 0.14629 0.15146 0.15527 0.16751 0.17066 0.17457 0.18237 0.18469 0.18880 0.19499 0.20125 0.20519 0.20758 0.21394 0.22115 0.22446 0.22848 0.23613 0.24203 0.24317 0.25983 0.26657 0.27343 0.28045 0.28632 0.29138 0.29647 0.30812 0.31140 0.31232 0.32555 0.33725 0.34232 0.34575 0.35393 0.35688 0.36472 0.36850 0.37032 0.38073 0.38553 0.38724 0.40251 0.40956 0.41400 0.41921 0.42230 0.42772 0.43443 0.44884 0.45607 0.46026 0.47028 0.47750 0.48411 0.50215 0.50796 0.52154 0.53266 0.53736 0.55086 0.57323 0.61090 0.61850 0.63170 0.63760 0.65700 0.67117 0.69467 0.71004 0.74006 0.75014 0.77234 0.81012 0.82601 0.86418 0.87361 0.90516 0.91139 0.92520 0.93299 0.95573 0.96524 0.97068 0.98508 0.99736 1.01864 1.02879 1.03044 1.04990 1.05424 1.07701 1.11045 1.11972 1.12472 1.12640 1.14200 1.14489 1.16215 1.17762 1.18380 1.20031 1.21914 1.24603 1.25705 1.27950 1.30837 1.34189 1.37361 1.37533 1.44575 1.48220 1.50733 1.61008 1.82008 22.32363 22.46532 22.52935 22.54416 22.56109 22.59310 22.60479 22.61268 22.64134 22.66625 22.67251 22.68194 22.69024 22.70193 22.78284 31.56085 41.56945 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 O N 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 -0.286443 -0.111445 0.048601 -0.426691 -0.474381 -0.398209 -0.407020 -0.492160 -0.384334 -0.177963 -0.345247 0.409004 -0.403923 -0.398947 -0.225901 -0.224455 -0.245006 0.219724 0.207224 0.194779 0.206566 0.205600 0.199171 0.195755 0.197053 0.199685 0.239489 0.239047 0.198951 0.190172 0.224603 0.240119 0.212378 0.227169 0.273241 0.223250 0.224005 0.226538 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C C C C C C C C C C -0.286443 -0.111445 0.268326 -0.024687 -0.062215 -0.003283 -0.010282 -0.013624 0.004788 0.046640 0.107250 0.409004 -0.176754 -0.125706 -0.002652 -0.000450 -0.018467 0.00000 -3.90936783e-01 -3.56574182e-01 4.79311992e-01 1.63959140e+02 -1.77484477e+01 1.64916062e+02 1.12998894e+01 5.88960464e+00 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