Gaussian 09 GINC-KIMIK2025 CBGUSER 000226415 EM64L-G09RevD.01 9-Jan-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 208.17059999999992 0 1 AuxInfo=1/0/N:16,17,8,9,14,5,7,3,11,10,15,12,6,13,4,2,1/E:(3,4)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:39O1CCC3CC3CCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s2;s4;s6;s11;s10s12;s12;s1s13;s14;s15;s3;s3;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26716.inp" -scrdir="/scratch/" chk=000226415.chk nprocshared=4 mem=7500MB #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 000226415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 16 16 16 17 17 17 15 3 4 8 9 5 18 19 6 10 7 20 21 7 11 22 23 24 25 26 27 28 29 13 30 12 31 13 14 15 16 32 33 17 34 35 36 37 38 39 1.2459 1.5511 1.5338 1.5444 1.5459 1.5217 1.0992 1.0973 1.4116 1.4093 1.5218 1.096 1.0958 1.5077 1.4065 1.0973 1.0968 1.0956 1.0964 1.0959 1.0965 1.0951 1.0964 1.3958 1.0877 1.3922 1.0885 1.3886 1.4937 1.4569 1.5257 1.0954 1.0979 1.5235 1.0954 1.0946 1.0945 1.0936 1.0929 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 2 5 5 18 2 2 6 3 3 3 7 7 20 4 4 7 5 5 5 6 6 22 2 2 2 24 24 25 2 2 2 27 27 28 4 4 13 6 6 12 11 11 13 10 10 12 12 12 12 16 16 32 1 1 13 14 14 14 34 34 35 15 15 15 37 37 38 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 16 16 16 17 17 17 17 17 17 4 8 9 8 9 9 5 18 19 18 19 19 6 10 10 7 20 21 20 21 21 7 11 11 6 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 30 30 12 31 31 13 14 14 12 15 15 16 32 33 32 33 33 13 17 17 34 35 36 35 36 36 37 38 39 38 39 39 111.7039 109.6026 106.748 108.6932 111.6176 108.4069 112.4203 109.9226 110.3278 108.2716 109.4877 106.1996 121.5046 120.347 118.1091 109.7724 109.9813 110.5498 109.4569 110.3266 106.7042 122.3228 119.8442 117.7919 113.1763 109.458 108.5459 108.0491 109.9894 107.4684 111.9294 111.5683 111.1309 106.919 107.8201 107.2275 110.919 112.4547 111.1663 106.7818 107.7683 107.5122 121.4208 120.0087 118.5684 120.9116 119.2914 119.7969 119.7009 119.0322 121.2667 119.9847 118.8824 121.1327 112.2776 111.4586 109.5193 109.7829 108.7926 104.7047 121.36 118.4559 120.1841 111.1813 110.1141 111.5846 107.9837 107.8199 108.0211 110.4812 109.1504 109.2397 108.8442 108.6991 110.4201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 8 9 9 9 3 3 8 8 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 2 2 2 18 18 18 19 19 19 2 2 10 10 2 2 6 6 3 3 3 20 20 20 21 21 21 4 4 4 11 11 11 4 4 7 7 4 4 30 30 6 6 31 31 11 11 14 14 11 11 11 13 13 13 10 10 12 12 12 12 12 32 32 32 33 33 33 1 1 1 13 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 5 18 19 5 18 19 5 18 19 6 10 6 10 6 10 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 7 20 21 7 20 21 7 20 21 7 11 7 11 13 30 13 30 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 12 31 12 31 12 15 12 15 13 14 13 14 10 15 10 15 16 32 33 16 32 33 1 17 1 17 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 44.4161 -76.2668 166.9432 -76.11 163.2072 46.4171 166.6828 46.0 -70.7901 -14.5422 167.7831 106.5137 -71.161 -133.9713 48.354 66.2056 -174.027 -54.4101 -56.133 63.6344 -176.7487 -177.6328 -57.8655 61.7514 52.3484 171.8493 -67.5419 174.6694 -65.8297 54.7791 -65.6465 53.8544 174.4631 -62.5557 176.9572 59.3808 59.0728 -61.4144 -178.9907 174.4445 53.9573 -63.619 2.5967 -179.7865 -179.6783 -2.0615 179.2496 -0.2211 1.4972 -177.9735 48.5822 -71.9947 170.9837 169.3866 48.8097 -68.2119 -73.4873 165.9357 48.9141 -19.8652 101.5087 -141.459 162.4715 -76.1547 40.8777 1.4427 -178.4945 179.1662 -0.771 -0.2599 179.6176 179.2182 -0.9043 -0.1734 179.9921 179.7635 -0.071 -0.4214 179.704 179.4093 -0.4654 90.0014 -146.3545 -30.9683 -89.8304 33.8137 149.1999 -90.0244 90.0088 89.8517 -90.1152 -59.6383 -179.2775 60.776 175.7866 56.1474 -63.7991 61.7486 -57.8906 -177.8371 -177.4913 62.859 -57.9641 2.4765 -117.1732 122.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53724 LenC2= 9930 LenP2D= 32569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.43D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00222 0.00247 0.00326 0.00425 0.00547 0.00708 0.00890 0.01002 0.01350 0.01510 0.01634 0.01977 0.02043 0.02094 0.02095 0.02326 0.02993 0.03104 0.03346 0.04379 0.04634 0.04803 0.04864 0.05237 0.05272 0.05327 0.05390 0.05487 0.05538 0.05575 0.05720 0.05753 0.06039 0.06539 0.06727 0.07054 0.07817 0.07892 0.08468 0.09356 0.09406 0.09944 0.11921 0.12898 0.13179 0.14132 0.15781 0.15819 0.15927 0.15996 0.16000 0.16000 0.16006 0.16043 0.16058 0.16113 0.16146 0.16190 0.16271 0.16468 0.18637 0.21708 0.22612 0.22651 0.24050 0.24584 0.24809 0.25265 0.25798 0.27138 0.28161 0.28613 0.29004 0.29415 0.29561 0.29972 0.30396 0.31490 0.33674 0.33730 0.33814 0.33923 0.33998 0.34026 0.34044 0.34079 0.34095 0.34114 0.34135 0.34154 0.34171 0.34180 0.34225 0.34270 0.34334 0.34411 0.34476 0.34567 0.34735 0.35002 0.35143 0.38096 0.40048 0.41757 0.42411 0.45123 0.45975 0.47866 0.58139 0.83005 RFO step: Lambda=-2.25268011D-08. 1 2 0.00048662 0.00000015 0.00000017 0.00000012 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 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 2.39997 2.94805 2.92411 2.94770 2.93985 2.91287 2.09738 2.09284 2.69471 2.66916 2.91206 2.09067 2.09263 2.87807 2.67537 2.09933 2.09121 2.08775 2.08878 2.09120 2.09121 2.08813 2.08870 2.68849 2.06787 2.67031 2.07603 2.71865 2.87766 2.83642 2.93497 2.08248 2.09312 2.89790 2.08955 2.08896 2.08366 2.08815 2.09087 2.07989 1.93573 1.91047 1.88177 1.90156 1.93677 1.89703 1.97550 1.90310 1.89247 1.89324 1.93331 1.86273 2.14117 2.09163 2.04980 1.90894 1.92405 1.92578 1.91946 1.91983 1.86551 2.12803 2.07634 2.07882 1.96040 1.89778 1.93783 1.89980 1.91301 1.85136 1.94651 1.93948 1.92430 1.87590 1.89046 1.88505 1.91717 1.95878 1.93799 1.87406 1.88799 1.88534 2.16199 2.05926 2.06191 2.16478 2.06188 2.05652 2.04467 2.05587 2.18262 2.06846 2.07267 2.14196 1.96259 1.93323 1.89086 1.88598 1.90017 1.88953 2.13815 2.06746 2.07758 1.94093 1.92410 1.92452 1.88945 1.89989 1.88359 1.95370 1.93988 1.88648 1.87988 1.90870 1.89436 0.74336 -1.36554 2.89578 -1.35535 2.81894 0.79708 2.86707 0.75818 -1.26369 -0.20866 2.97040 1.89533 -1.20879 -2.29983 0.87923 1.02650 3.11925 -1.07441 -1.09295 0.99980 3.08932 3.07772 -1.11271 0.97681 0.93506 3.01851 -1.15253 3.05813 -1.14161 0.97054 -1.13433 0.94912 3.06126 -1.10450 3.06613 1.00961 1.00997 -1.10259 3.12408 3.04893 0.93638 -1.12014 0.03043 -3.11145 3.13540 -0.00648 3.12937 -0.02046 0.02331 -3.12651 0.87756 -1.22618 3.02655 2.99290 0.88916 -1.14130 -1.24015 2.93929 0.90883 -0.37168 1.73091 -2.53453 2.77020 -1.41040 0.60735 -0.01474 3.12499 3.12658 -0.01688 -0.01884 3.13639 3.13100 0.00304 0.01915 -3.11622 -3.12059 0.02723 -0.00252 3.12486 3.13234 -0.02346 1.65469 -2.51626 -0.44623 -1.48014 0.63210 2.70213 -2.99082 0.14917 0.16502 -2.97818 -0.99384 -3.08969 1.11542 -3.13295 1.05439 -1.02368 1.10170 -0.99415 -3.07222 -2.20059 1.97963 -0.09748 0.94254 -1.16042 3.04565 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00002 -0.00005 -0.00009 0.00011 -0.00002 -0.00010 0.00008 0.00019 -0.00014 0.00006 -0.00015 -0.00004 0.00004 -0.00004 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00004 0.00002 0.00000 -0.00001 0.00002 0.00003 -0.00005 -0.00001 -0.00002 0.00003 0.00001 0.00008 -0.00008 -0.00015 0.00002 0.00002 -0.00001 -0.00002 0.00015 -0.00002 -0.00002 0.00004 -0.00003 0.00008 -0.00002 0.00006 -0.00006 -0.00002 0.00007 0.00008 -0.00003 0.00007 -0.00010 -0.00009 0.00034 0.00035 0.00038 0.00016 0.00017 0.00021 0.00028 0.00028 0.00032 -0.00030 -0.00023 -0.00016 -0.00009 -0.00011 -0.00005 -0.00002 -0.00003 -0.00005 -0.00005 -0.00005 -0.00007 -0.00017 -0.00018 -0.00020 -0.00040 -0.00046 -0.00039 -0.00057 -0.00062 -0.00056 -0.00039 -0.00045 -0.00038 0.00010 0.00004 0.00015 0.00000 -0.00007 0.00004 0.00002 -0.00004 0.00007 -0.00025 -0.00008 -0.00031 -0.00014 0.00004 0.00016 0.00010 0.00022 -0.00069 -0.00094 -0.00093 -0.00063 -0.00088 -0.00087 -0.00078 -0.00103 -0.00102 0.00076 0.00109 0.00099 0.00059 0.00092 0.00082 0.00017 0.00001 0.00033 0.00018 -0.00007 -0.00024 -0.00019 -0.00036 -0.00014 -0.00037 0.00002 -0.00021 0.00008 0.00026 0.00033 0.00051 -0.00050 -0.00060 -0.00040 -0.00075 -0.00085 -0.00065 0.00017 0.00015 -0.00001 -0.00003 0.00016 0.00006 0.00006 0.00024 0.00014 0.00014 0.00008 -0.00002 -0.00002 0.00046 0.00027 0.00035 0.00048 0.00029 0.00037 2.39997 2.94800 2.92417 2.94767 2.93991 2.91287 2.09738 2.09284 2.69471 2.66920 2.91204 2.09067 2.09263 2.87808 2.67538 2.09930 2.09125 2.08774 2.08877 2.09120 2.09121 2.08811 2.08871 2.68844 2.06784 2.67030 2.07605 2.71863 2.87769 2.83649 2.93503 2.08245 2.09308 2.89788 2.08956 2.08896 2.08370 2.08813 2.09085 2.07995 1.93563 1.91056 1.88164 1.90170 1.93683 1.89696 1.97554 1.90297 1.89251 1.89328 1.93329 1.86274 2.14115 2.09166 2.04979 1.90909 1.92403 1.92580 1.91944 1.91978 1.86542 2.12814 2.07632 2.07872 1.96048 1.89798 1.93769 1.89986 1.91287 1.85131 1.94656 1.93944 1.92427 1.87589 1.89047 1.88507 1.91714 1.95877 1.93802 1.87403 1.88798 1.88538 2.16201 2.05925 2.06190 2.16480 2.06191 2.05647 2.04466 2.05585 2.18266 2.06847 2.07275 2.14188 1.96244 1.93325 1.89088 1.88598 1.90015 1.88967 2.13813 2.06743 2.07762 1.94089 1.92418 1.92450 1.88951 1.89984 1.88357 1.95376 1.93995 1.88645 1.87995 1.90860 1.89427 0.74370 -1.36519 2.89617 -1.35518 2.81912 0.79729 2.86735 0.75846 -1.26337 -0.20896 2.97017 1.89518 -1.20888 -2.29994 0.87919 1.02647 3.11922 -1.07446 -1.09300 0.99974 3.08925 3.07755 -1.11289 0.97662 0.93466 3.01805 -1.15292 3.05756 -1.14223 0.96998 -1.13473 0.94867 3.06088 -1.10440 3.06616 1.00976 1.00997 -1.10265 3.12412 3.04895 0.93633 -1.12007 0.03018 -3.11153 3.13509 -0.00662 3.12941 -0.02030 0.02341 -3.12630 0.87687 -1.22713 3.02562 2.99227 0.88828 -1.14217 -1.24093 2.93825 0.90781 -0.37092 1.73200 -2.53354 2.77079 -1.40948 0.60817 -0.01457 3.12500 3.12691 -0.01670 -0.01891 3.13615 3.13081 0.00268 0.01901 -3.11659 -3.12057 0.02702 -0.00244 3.12512 3.13268 -0.02295 1.65419 -2.51685 -0.44663 -1.48089 0.63125 2.70147 -2.99065 0.14932 0.16501 -2.97821 -0.99368 -3.08963 1.11548 -3.13270 1.05453 -1.02355 1.10178 -0.99417 -3.07225 -2.20013 1.97990 -0.09713 0.94302 -1.16014 3.04602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.001953 0.000487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.243045e-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 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 16 16 16 17 17 17 15 3 4 8 9 5 18 19 6 10 7 20 21 7 11 22 23 24 25 26 27 28 29 13 30 12 31 13 14 15 16 32 33 17 34 35 36 37 38 39 1.27 1.56 1.5474 1.5599 1.5557 1.5414 1.1099 1.1075 1.426 1.4125 1.541 1.1063 1.1074 1.523 1.4157 1.1109 1.1066 1.1048 1.1053 1.1066 1.1066 1.105 1.1053 1.4227 1.0943 1.4131 1.0986 1.4386 1.5228 1.501 1.5531 1.102 1.1076 1.5335 1.1057 1.1054 1.1026 1.105 1.1064 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 2 2 2 5 5 18 2 2 6 3 3 3 7 7 20 4 4 7 5 5 5 6 6 22 2 2 2 24 24 25 2 2 2 27 27 28 4 4 13 6 6 12 11 11 13 10 10 12 12 12 12 16 16 32 1 1 13 14 14 14 34 34 35 15 15 15 37 37 38 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 16 16 16 17 17 17 17 17 17 4 8 9 8 9 9 5 18 19 18 19 19 6 10 10 7 20 21 20 21 21 7 11 11 6 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 30 30 12 31 31 13 14 14 12 15 15 16 32 33 32 33 33 13 17 17 34 35 36 35 36 36 37 38 39 38 39 39 110.9089 109.4619 107.8177 108.9512 110.9686 108.692 113.1875 109.0398 108.4304 108.4745 110.7704 106.7266 122.6803 119.8415 117.4452 109.3742 110.2399 110.3392 109.9772 109.9981 106.8857 121.9269 118.9655 119.1076 112.3229 108.7349 111.0296 108.8506 109.6076 106.075 111.527 111.1242 110.254 107.481 108.3153 108.0054 109.8455 112.2299 111.0384 107.3755 108.1737 108.0219 123.873 117.9867 118.1387 124.0329 118.1372 117.8297 117.1508 117.7929 125.0552 118.5143 118.7554 122.7255 112.4481 110.766 108.3385 108.0588 108.8718 108.2619 122.5069 118.4565 119.0365 111.207 110.2429 110.2669 108.2575 108.8558 107.922 111.9386 111.1467 108.0875 107.7089 109.3606 108.5389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 8 8 8 9 9 9 3 3 8 8 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 2 2 2 18 18 18 19 19 19 2 2 10 10 2 2 6 6 3 3 3 20 20 20 21 21 21 4 4 4 11 11 11 4 4 7 7 4 4 30 30 6 6 31 31 11 11 14 14 11 11 11 13 13 13 10 10 12 12 12 12 12 32 32 32 33 33 33 1 1 1 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 5 18 19 5 18 19 5 18 19 6 10 6 10 6 10 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 7 20 21 7 20 21 7 20 21 7 11 7 11 13 30 13 30 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 12 31 12 31 12 15 12 15 13 14 13 14 10 15 10 15 16 32 33 16 32 33 1 17 1 17 34 35 36 34 35 36 34 35 36 37 38 39 37 38 42.5911 -78.2396 165.9162 -77.6557 161.5137 45.6694 164.271 43.4403 -72.4039 -11.9555 170.1913 108.5946 -69.2586 -131.7705 50.3764 58.814 178.7199 -61.5591 -62.6217 57.2842 177.0053 176.3404 -63.7538 55.9673 53.575 172.9478 -66.0352 175.2179 -65.4094 55.6077 -64.9924 54.3804 175.3974 -63.2831 175.6761 57.8464 57.8672 -63.1736 178.9968 174.6911 53.6503 -64.1793 1.7434 -178.2727 179.6451 -0.371 179.2996 -1.1721 1.3357 -179.136 50.2807 -70.2551 173.4083 171.4808 50.945 -65.3916 -71.0555 168.4087 52.0721 -21.2955 99.1736 -145.2178 158.7207 -80.8102 34.7984 -0.8446 179.0487 179.1396 -0.967 -1.0795 179.7017 179.3928 0.1741 1.0971 -178.5462 -178.7966 1.5601 -0.1445 179.0414 179.47 -1.3441 94.8067 -144.1709 -25.5672 -84.8056 36.2168 154.8205 -171.3612 8.547 9.4548 -170.637 -56.9429 -177.0262 63.9089 -179.5046 60.4121 -58.6528 63.1228 -56.9606 -176.0254 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 208.17059999999992 AuxInfo=1/0/N:16,17,8,9,14,5,7,3,11,10,15,12,6,13,4,2,1/E:(3,4)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:39O1CCC3CC3CCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s2;s4;s6;s11;s10s12;s12;s1s13;s14;s15;s3;s3;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.671797 0.000000 6.924640 1.551067 0.000000 4.505553 1.533792 2.553017 0.000000 7.336422 2.553740 1.521656 2.903181 0.000000 5.025061 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AuxInfo=1/0/N:16,17,8,9,14,5,7,3,11,10,15,12,6,13,4,2,1/E:(3,4)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:39O1CCC3CC3CCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s2;s4;s6;s11;s10s12;s12;s1s13;s14;s15;s3;s3;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.243540 0.000000 7.466263 1.560042 0.000000 4.920595 1.547374 2.559512 0.000000 7.620370 2.589088 1.541426 2.911258 0.000000 5.193321 2.609712 2.898676 1.425977 2.545013 0.000000 6.685166 3.067174 2.515280 2.578757 1.540997 1.523009 0.000000 6.666083 1.559857 2.547240 2.528887 3.240049 3.566630 4.007593 0.000000 6.476916 1.555702 2.517773 2.556849 3.902130 3.759514 4.310602 2.531553 0.000000 3.683594 2.562133 3.875900 1.412459 4.306940 2.425918 3.845883 3.161844 3.036465 0.000000 4.371937 3.891141 4.311440 2.448079 3.830340 1.415742 2.534096 4.721408 4.892933 2.762650 0.000000 2.970435 4.444671 5.242814 2.898237 5.018380 2.498074 3.865964 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7.742707 7.228329 8.460146 7.360010 1.779292 0.000000 8.651457 3.542045 2.186296 3.975819 1.106332 3.492955 2.182557 4.158894 4.692823 5.382475 4.684767 5.961609 6.254029 7.193025 7.714565 7.940897 8.295831 2.525658 2.498723 0.000000 7.671741 2.829175 2.188343 3.144273 1.107372 2.890807 2.183603 2.922845 4.303860 4.414560 4.066765 5.161032 5.300018 6.451301 6.684804 7.469075 7.169554 3.092153 2.567456 1.778187 0.000000 7.061974 3.571672 2.826964 3.150320 2.169910 2.155695 1.110916 4.765580 4.519833 4.365240 2.971217 4.276153 4.852301 5.346512 6.327949 5.794634 7.216482 2.571486 3.795451 2.447178 3.084980 0.000000 7.001281 4.031058 3.487893 3.411491 2.196172 2.162248 1.106620 4.744029 5.363390 4.541664 2.677909 4.068645 4.846800 5.004099 6.327444 5.839594 7.293088 3.762947 4.354205 2.572509 2.489185 1.771878 0.000000 6.889105 2.217752 2.798137 2.811519 2.936159 3.475522 3.739663 1.104791 3.510143 3.562123 4.563607 5.115395 4.674586 6.520463 5.743430 7.649509 5.788581 3.863577 2.931888 3.829375 2.275691 4.665189 4.255140 0.000000 6.064102 2.213066 3.521287 2.762073 4.203159 3.967725 4.730000 1.105333 2.815427 2.863588 4.897829 5.010283 4.100301 6.437031 4.824388 7.442012 4.476017 4.352401 3.699142 5.186433 3.852810 5.503445 5.428147 1.782126 0.000000 7.666294 2.202925 2.802116 3.497806 3.695796 4.517171 4.739938 1.106613 2.738247 4.152514 5.751990 6.216712 5.506044 7.708987 6.422592 8.643423 6.142729 3.702794 2.448168 4.417385 3.404337 5.406487 5.505652 1.792634 1.789563 0.000000 7.551487 2.194017 2.693597 3.513482 4.207501 4.631589 4.923467 2.806692 1.106619 4.095528 5.864431 6.265022 5.477569 7.762441 6.342995 8.263849 6.072237 2.781668 2.571070 4.823738 4.587075 5.098345 5.973769 3.800659 3.232766 2.557152 0.000000 5.973892 2.223042 3.503619 2.879606 4.777653 4.247337 5.072526 2.754632 1.104990 2.832470 5.190149 5.205178 4.145411 6.643640 4.754667 7.142557 4.332630 3.683147 3.800800 5.657369 5.030571 5.367924 6.071621 3.803214 2.586497 3.015999 1.782119 0.000000 6.426773 2.208272 2.815955 2.783746 4.139585 3.758769 4.282113 3.507206 1.105293 3.250913 4.787430 5.107602 4.426704 6.519288 5.336912 6.784506 5.353327 2.459135 3.318664 4.843359 4.767763 4.229662 5.374041 4.383099 3.807934 3.784452 1.791444 1.788404 0.000000 3.945242 2.722118 4.227234 2.154778 4.932283 3.413721 4.727401 3.056021 2.767075 1.094269 3.856870 3.444131 2.165607 4.785243 2.683866 5.478186 2.486248 4.577950 4.880873 6.000544 4.987237 5.232047 5.493983 3.695858 2.478975 3.897119 3.751171 2.187941 3.156725 0.000000 5.063571 4.768668 4.917428 3.435024 4.156549 2.162905 2.699132 5.595744 5.833108 3.861086 1.098590 2.157107 3.426134 2.662789 4.728869 3.456791 6.028823 5.026214 5.973592 4.825892 4.412810 2.998148 2.447935 5.306776 5.865782 6.595253 6.753453 6.220746 5.666037 4.955253 0.000000 2.298440 6.481092 7.375179 4.962623 7.062055 4.609971 5.880948 6.943010 7.166813 4.203318 3.366039 2.173305 2.827933 1.102002 2.840383 2.165113 4.289967 7.593856 8.375625 7.986577 7.060203 6.300255 5.845870 6.837789 6.598551 8.039453 8.248749 6.973296 7.103922 4.935240 3.618928 0.000000 3.898702 6.356647 6.891038 4.837523 6.279741 3.992852 4.920857 6.974942 7.258962 4.580421 2.588166 2.146416 3.465602 1.107631 4.134267 2.179880 5.625664 7.050412 7.938209 7.048916 6.355883 5.254902 4.650178 6.714865 6.908351 8.063881 8.295353 7.337793 7.117224 5.552286 2.300221 1.790597 0.000000 4.071485 6.524581 6.989885 5.086603 6.737616 4.391417 5.296005 7.584290 6.976645 4.805679 3.233695 2.807981 3.800083 2.208462 4.364690 1.105743 5.815543 6.758610 8.092551 7.428859 7.196614 5.136558 5.388578 7.648125 7.573466 8.583546 8.025249 7.094606 6.465261 5.687624 3.130615 3.096151 2.554746 0.000000 3.752429 7.781121 8.418313 6.261797 8.099219 5.651839 6.677376 8.625269 8.278833 5.709263 4.324845 3.508213 4.418868 2.195957 4.510253 1.105431 5.984742 8.323726 9.507138 8.855872 8.385485 6.696704 6.625735 8.615751 8.445307 9.683648 9.367165 8.229089 7.887560 6.505155 4.190121 2.507192 2.500132 1.791794 0.000000 2.586779 6.687130 7.509426 5.243616 7.502357 4.990056 6.227445 7.584109 6.934414 4.485012 3.905330 2.846600 3.258569 2.194166 3.188006 1.102626 4.559510 7.374402 8.563195 8.354539 7.846680 6.240345 6.466273 7.776213 7.318181 8.592747 8.030527 6.769040 6.513562 5.126067 4.207208 2.494656 3.096891 1.796254 1.785473 0.000000 3.186778 4.876355 6.396869 4.191386 6.903069 5.181545 6.607143 4.689011 4.959814 2.895807 5.151265 4.223413 2.889035 5.069205 2.199737 5.868298 1.105001 6.859684 6.980079 8.005621 6.718197 7.234577 7.149426 5.101707 3.741073 5.484567 5.816323 4.143760 5.402636 2.318424 6.163307 4.698505 5.926964 6.468561 6.674805 5.381158 0.000000 3.109369 4.923838 6.402438 4.268112 7.142715 5.311347 6.746275 5.204514 4.546580 2.940467 5.305632 4.356334 2.964519 5.203176 2.190900 5.548724 1.106439 6.586536 7.041589 8.200342 7.229662 7.121024 7.451598 5.860826 4.417599 5.919734 5.446134 3.672082 4.680683 2.267097 6.340955 5.026139 6.213004 6.016161 6.421349 4.820512 1.785785 0.000000 2.483595 6.291846 7.775802 5.426370 8.287088 6.255809 7.761791 6.357570 6.177540 4.017475 5.925791 4.715420 3.511349 5.135365 2.147336 5.571637 1.100631 8.064334 8.452886 9.378764 8.226672 8.241706 8.279887 6.805876 5.463955 7.156340 7.090779 5.326548 6.372061 3.578877 6.852608 4.591076 6.136353 6.319006 6.216214 4.847553 1.799663 1.791642 0.000000 0.7472031 0.3199780 0.2435865 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= 210 210 210 210 210 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53724 LenC2= 9910 LenP2D= 32406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.09D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -696.746784437889 -696.826549474811 -0.079765036922 -697.058605316883 -0.232055842072 -695.422895460505 1.635709856378 -696.957060956994 -1.534165496489 -697.166965516381 -0.209904559387 -697.172339613834 -0.005374097453 -697.173047924797 -0.000708310963 -697.173193872113 -0.000145947316 -697.173199041489 -0.000005169376 -697.173358588664 -0.000159547175 -697.173358465699 0.000000122965 -697.173359109338 -0.000000643639 -697.173359297885 -0.000000188547 -697.173359349398 -0.000000051513 -697.173359351108 -0.000000001710 -697.173359351164 -0.000000000056 -697.173359351197 -0.000000000033 -697.173359351183 0.000000000014 -697.173359351 19 6.944173491146e+02 -4.087580117451e+03 1.462368155894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 983040000 MDV= 718254902 LenX= 718254902 LenY= 718208665 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.12144356e-01 4.39052422e-01 -9.32622532e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 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 0.011610063 -0.005477297 0.025711289 -0.006362586 -0.004750684 0.003824207 0.001339986 0.000554476 -0.001669785 -0.004649872 -0.002796240 0.000888348 -0.003697020 0.002702096 0.000998176 -0.000963137 0.007496627 0.001918616 -0.001702533 0.000657092 -0.004184224 -0.000051142 -0.001216481 -0.004101734 0.003617079 -0.000739177 0.001347544 -0.008548098 -0.003708601 0.000660731 -0.009326585 -0.004437230 0.000411913 0.009052426 0.017783913 -0.006252956 -0.018932071 -0.004711881 -0.002090881 0.006210318 0.006386457 -0.006344977 0.021070517 -0.014021437 -0.011143384 0.005969697 0.001867099 0.005451818 -0.011888552 0.008723650 -0.004654988 0.001853793 0.000941509 0.006773177 -0.003978626 -0.006556627 -0.000708980 -0.005795391 0.004286567 0.000372393 0.000010680 -0.002218789 -0.006985044 -0.001819219 0.005218355 0.006237409 0.003646160 0.006667928 -0.002032531 -0.000065212 0.004296180 -0.004612622 0.005013351 -0.003758583 -0.000094555 -0.006576271 -0.002581799 0.001407193 -0.006560076 -0.001247209 -0.000564834 0.004544272 -0.004802035 -0.001246908 0.001652434 0.002925329 0.004851671 -0.001532842 -0.005630856 0.001513615 0.000847022 0.005714186 -0.001487109 0.005541496 -0.006151634 -0.001786656 -0.001356665 0.005583262 -0.002980465 -0.004106815 0.003783472 0.002925394 0.006741948 0.003742301 0.000635363 0.000353834 -0.005416170 0.003337464 -0.002288563 0.000372965 -0.006755947 0.003325809 -0.007341117 0.000247736 0.007800392 -0.002139616 0.000184524 0.025711289 0.006128662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -697.193207567002 -697.193218199983 -0.000010632980 -697.193217969429 0.000000230553 -697.193218258719 -0.000000289290 -697.193218273374 -0.000000014656 -697.193218275070 -0.000000001696 -697.193218275164 -0.000000000094 -697.193218275158 0.000000000006 -697.193218275 8 6.934492539367e+02 -4.059541084549e+03 1.448950375750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 983040000 MDV= 718254902 LenX= 718254902 LenY= 718208665 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.743010 -9.983000 -9.922374 -9.918018 -9.916718 -9.913681 -9.911598 -9.906914 -9.902350 -9.898883 -9.897320 -9.894585 -9.893655 -9.887089 -9.886737 -9.884718 -9.869977 -0.937275 -0.793981 -0.753173 -0.719958 -0.700042 -0.687782 -0.653212 -0.644131 -0.619315 -0.614007 -0.570528 -0.562651 -0.531830 -0.514468 -0.506891 -0.456234 -0.437769 -0.434384 -0.414729 -0.398965 -0.398078 -0.391449 -0.382637 -0.378334 -0.374906 -0.369420 -0.367149 -0.353827 -0.347948 -0.343722 -0.336447 -0.328199 -0.326249 -0.316846 -0.315245 -0.310356 -0.304873 -0.294148 -0.288723 -0.283154 -0.279157 -0.268690 -0.266771 -0.221779 -0.210596 -0.189637 -0.084695 -0.037619 0.000428 0.069205 0.078286 0.093636 0.099531 0.103073 0.109713 0.112722 0.118847 0.122575 0.124339 0.129065 0.132988 0.134636 0.138738 0.153400 0.154532 0.155152 0.165745 0.170027 0.172986 0.176324 0.181215 0.185870 0.187548 0.192773 0.194126 0.197945 0.206832 0.212408 0.217985 0.223536 0.233785 0.235622 0.243921 0.250682 0.253372 0.261978 0.264524 0.265663 0.274633 0.281179 0.284049 0.296129 0.302652 0.309797 0.314941 0.323106 0.327336 0.342181 0.345600 0.354225 0.361308 0.368743 0.371926 0.382789 0.386904 0.401218 0.409173 0.410593 0.415792 0.420495 0.426674 0.433672 0.438644 0.445993 0.461766 0.474673 0.483119 0.484034 0.497051 0.505429 0.512712 0.521654 0.534632 0.539726 0.550480 0.589347 0.601155 0.609212 0.613886 0.630256 0.640382 0.658371 0.668176 0.696828 0.727715 0.780108 0.784084 0.792812 0.828948 0.843925 0.868597 0.893164 0.908086 0.928582 0.936753 0.947017 0.967392 0.971587 1.002112 1.016935 1.029729 1.048891 1.059005 1.071062 1.075731 1.100635 1.106698 1.114339 1.121327 1.127343 1.129143 1.137674 1.150085 1.156721 1.163550 1.171122 1.180769 1.201552 1.220237 1.247504 1.263477 1.277284 1.303730 1.343887 1.390140 1.409839 1.432347 1.457480 1.489289 1.720366 22.334697 22.530551 22.560951 22.588386 22.593449 22.619304 22.634600 22.639780 22.658080 22.660100 22.677563 22.688461 22.725283 22.745900 22.775854 22.830869 41.566497 29.116888 15.956371 15.959696 15.953942 15.954776 15.953362 15.953261 15.951948 15.956549 15.952620 15.957750 15.957228 15.954516 15.956268 15.956323 15.957067 15.957612 2.616496 1.433767 1.408777 1.436731 1.434733 1.531359 1.506295 1.503672 1.331070 1.437583 1.468063 1.433655 1.340064 1.470566 1.426829 1.427920 1.180747 1.173242 1.145559 1.067392 1.288460 1.033049 1.096895 1.111970 1.019994 1.172859 1.324859 1.120693 1.180664 1.332675 1.161785 1.573454 1.217032 1.280243 1.119231 1.406456 1.361365 1.241090 1.196209 1.220328 1.252619 1.434365 1.445185 1.272915 1.335486 2.344051 1.786998 1.431717 1.719718 1.117624 1.092724 1.575937 1.105679 1.072563 1.110517 1.164177 1.062365 1.156630 1.061239 1.157065 1.071887 1.034170 1.239898 1.243545 1.179627 1.163865 1.099949 1.035588 1.072056 0.932153 1.159854 1.112726 1.208563 1.137637 1.185396 1.397660 1.442296 1.309403 1.313882 1.474574 1.735880 1.372315 1.326468 1.338600 1.267091 1.254713 1.282887 1.481949 1.344479 1.635845 1.331452 1.484995 1.291391 1.639132 1.643020 1.786517 1.648847 1.796804 1.561169 1.637891 1.841800 1.842893 1.852874 1.987942 2.090588 1.612406 2.265227 1.849496 2.080878 2.101504 2.187961 2.371155 2.362801 2.300299 2.359675 2.243658 1.713149 2.408433 1.924335 2.084625 2.182050 1.705892 1.747262 2.191323 2.087755 2.049949 1.791849 1.909492 1.929914 2.983893 3.284563 2.129189 2.112933 2.090952 2.390742 2.202956 2.321375 2.389534 2.141440 2.846578 2.570498 2.895255 3.061520 2.868667 2.942697 2.880390 2.980781 2.904289 3.075068 2.997062 2.856602 3.032399 2.831804 2.568609 2.658582 2.697516 2.736773 2.577736 2.686175 2.600796 2.688203 2.670799 2.709187 2.640911 2.763831 2.916938 2.886046 2.808427 2.848557 3.017965 2.754997 2.617919 2.878105 3.024780 2.878728 2.951301 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6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13253 0.85915 0.97343 0.87707 1.09209 1.31029 0.96374 0.24661 0.41739 0.36778 1.17437 0.81390 0.72105 0.54451 0.85307 0.85984 0.85397 0.05808 -0.01191 -0.03138 1.17431 0.81416 0.72120 0.65131 0.88489 0.86967 0.89972 0.17941 0.07976 0.16541 1.17438 0.81370 0.74627 0.48590 0.90785 0.90825 0.77036 -0.09680 -0.26272 0.20947 1.17427 0.81423 0.72039 0.64024 0.88312 0.87175 0.90703 0.14464 0.10272 0.19113 1.17441 0.81375 0.75463 0.45584 0.91828 0.91407 0.73995 -0.09506 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0.51218 0.26115 0.51254 0.26790 0.51144 0.27512 0.51074 0.27476 0.51355 0.27854 0.51057 0.26438 0.52011 0.24202 0.51655 0.24360 0.50843 0.24475 0.51644 0.28340 0.51163 0.28040 0.51165 0.27307 0.50908 0.23778 0.50648 0.25498 0.50535 0.25906 0.50624 0.23215 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O 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 -0.240081 0.164499 -0.439831 0.343348 -0.449519 0.311310 -0.560740 -0.735268 -0.736186 -0.567780 -0.645629 0.407013 0.167576 -0.525866 0.081406 -0.695199 -0.800270 0.201172 0.203810 0.208965 0.211211 0.223604 0.228511 0.226667 0.219565 0.213438 0.214496 0.207913 0.225044 0.237871 0.239848 0.246814 0.200155 0.207975 0.215276 0.253141 0.238545 0.235589 0.261610 0.00000 -1.64679196e+00 -9.65531831e-02 1.72262485e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1857 -0.2454 0.0438 4.1931 -114.6034 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AuxInfo=1/0/N:16,17,8,9,14,5,7,3,11,10,15,12,6,13,4,2,1/E:(3,4)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:39O1CCC3CC3CCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s2;s4;s6;s11;s10s12;s12;s1s13;s14;s15;s3;s3;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000226415 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:16,17,8,9,14,5,7,3,11,10,15,12,6,13,4,2,1/E:(3,4)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:39O1CCC3CC3CCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s2;s4;s6;s11;s10s12;s12;s1s13;s14;s15;s3;s3;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27639.inp" -scrdir="/scratch/" chk=000226415-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000474 0.000090 0.063015 0.019309 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.215242e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1219.9482573957 214 496 214 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:16,17,8,9,14,5,7,3,11,10,15,12,6,13,4,2,1/E:(3,4)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:39O1CCC3CC3CCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s2;s4;s6;s11;s10s12;s12;s1s13;s14;s15;s3;s3;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.243539 0.000000 7.466262 1.560042 0.000000 4.920595 1.547374 2.559512 0.000000 7.620371 2.589089 1.541426 2.911259 0.000000 5.193320 2.609712 2.898676 1.425976 2.545014 0.000000 6.685167 3.067175 2.515280 2.578758 1.540997 1.523010 0.000000 6.666083 1.559857 2.547240 2.528886 3.240048 3.566630 4.007593 0.000000 6.476915 1.555701 2.517773 2.556849 3.902130 3.759514 4.310602 2.531553 0.000000 3.683594 2.562133 3.875900 1.412458 4.306940 2.425917 3.845883 3.161844 3.036465 0.000000 4.371938 3.891140 4.311439 2.448079 3.830340 1.415742 2.534096 4.721407 4.892932 2.762650 0.000000 2.970436 4.444670 5.242814 2.898237 5.018380 2.498073 3.865964 5.140339 5.199368 2.459244 1.413069 0.000000 2.432009 3.901317 5.055005 2.501812 5.208126 2.864013 4.385835 4.466136 4.393499 1.422686 2.433485 1.438649 0.000000 2.856038 5.964708 6.694455 4.417510 6.328374 3.853716 5.035648 6.620734 6.685237 3.897169 2.514425 1.522790 2.627773 0.000000 1.270012 5.068918 6.374724 3.845736 6.651258 4.363189 5.885751 5.445636 5.284934 2.516246 3.838092 2.580190 1.500966 3.124911 0.000000 3.184824 6.709984 7.375642 5.204902 7.148010 4.666100 5.768065 7.600860 7.176280 4.665378 3.409239 2.556805 3.434756 1.553118 3.702448 0.000000 2.412582 5.194611 6.675192 4.341623 7.205965 5.236132 6.726210 5.316534 5.131547 2.937512 5.039659 3.950107 2.615130 4.647183 1.533502 5.193474 0.000000 7.638812 2.189810 1.109884 2.948615 2.166122 3.158189 2.715584 3.486137 2.605549 4.199861 4.480824 5.421359 5.295952 6.818492 6.607636 7.274880 6.975967 0.000000 8.374157 2.180066 1.107481 3.493268 2.193915 3.958712 3.487581 2.647956 2.837363 4.712384 5.374328 6.272914 5.982276 7.742707 7.228328 8.460146 7.360010 1.779292 0.000000 8.651457 3.542046 2.186297 3.975819 1.106332 3.492956 2.182557 4.158893 4.692823 5.382475 4.684767 5.961608 6.254029 7.193025 7.714565 7.940898 8.295831 2.525658 2.498723 0.000000 7.671741 2.829175 2.188344 3.144273 1.107371 2.890807 2.183603 2.922844 4.303860 4.414560 4.066765 5.161031 5.300018 6.451301 6.684804 7.469075 7.169555 3.092153 2.567456 1.778187 0.000000 7.061974 3.571673 2.826965 3.150320 2.169911 2.155696 1.110916 4.765579 4.519833 4.365239 2.971217 4.276153 4.852301 5.346512 6.327949 5.794634 7.216482 2.571487 3.795452 2.447179 3.084980 0.000000 7.001281 4.031058 3.487893 3.411491 2.196172 2.162249 1.106620 4.744029 5.363390 4.541664 2.677909 4.068644 4.846800 5.004099 6.327444 5.839594 7.293088 3.762947 4.354205 2.572509 2.489185 1.771879 0.000000 6.889105 2.217752 2.798137 2.811519 2.936158 3.475521 3.739663 1.104791 3.510142 3.562122 4.563606 5.115394 4.674586 6.520463 5.743430 7.649509 5.788582 3.863577 2.931887 3.829374 2.275691 4.665188 4.255139 0.000000 6.064101 2.213065 3.521287 2.762073 4.203159 3.967724 4.730000 1.105333 2.815426 2.863588 4.897828 5.010282 4.100301 6.437031 4.824388 7.442012 4.476017 4.352401 3.699142 5.186433 3.852810 5.503445 5.428147 1.782126 0.000000 7.666294 2.202925 2.802116 3.497806 3.695795 4.517171 4.739938 1.106614 2.738246 4.152515 5.751990 6.216712 5.506045 7.708987 6.422592 8.643423 6.142730 3.702794 2.448167 4.417385 3.404336 5.406487 5.505652 1.792634 1.789564 0.000000 7.551487 2.194017 2.693597 3.513482 4.207501 4.631589 4.923467 2.806692 1.106619 4.095528 5.864430 6.265021 5.477569 7.762441 6.342994 8.263848 6.072238 2.781667 2.571070 4.823738 4.587075 5.098345 5.973769 3.800658 3.232766 2.557152 0.000000 5.973892 2.223041 3.503618 2.879606 4.777653 4.247336 5.072527 2.754632 1.104990 2.832470 5.190148 5.205178 4.145412 6.643640 4.754666 7.142558 4.332630 3.683148 3.800800 5.657370 5.030571 5.367925 6.071622 3.803213 2.586496 3.015999 1.782119 0.000000 6.426773 2.208272 2.815955 2.783747 4.139585 3.758769 4.282113 3.507206 1.105293 3.250914 4.787430 5.107603 4.426705 6.519288 5.336912 6.784507 5.353328 2.459136 3.318664 4.843359 4.767763 4.229662 5.374041 4.383099 3.807934 3.784452 1.791443 1.788405 0.000000 3.945242 2.722117 4.227233 2.154777 4.932283 3.413720 4.727401 3.056020 2.767074 1.094269 3.856869 3.444131 2.165607 4.785243 2.683866 5.478186 2.486249 4.577950 4.880872 6.000544 4.987236 5.232046 5.493983 3.695857 2.478974 3.897119 3.751171 2.187941 3.156726 0.000000 5.063571 4.768669 4.917427 3.435024 4.156549 2.162905 2.699132 5.595744 5.833108 3.861086 1.098590 2.157107 3.426134 2.662790 4.728869 3.456791 6.028824 5.026214 5.973591 4.825892 4.412810 2.998148 2.447935 5.306775 5.865782 6.595254 6.753453 6.220746 5.666038 4.955253 0.000000 2.298440 6.481092 7.375179 4.962623 7.062056 4.609971 5.880949 6.943010 7.166813 4.203318 3.366040 2.173306 2.827932 1.102002 2.840382 2.165114 4.289967 7.593857 8.375625 7.986577 7.060203 6.300255 5.845870 6.837789 6.598550 8.039453 8.248748 6.973296 7.103922 4.935240 3.618928 0.000000 3.898701 6.356647 6.891038 4.837523 6.279742 3.992852 4.920858 6.974942 7.258962 4.580420 2.588166 2.146416 3.465602 1.107631 4.134267 2.179881 5.625664 7.050412 7.938208 7.048916 6.355883 5.254902 4.650178 6.714865 6.908350 8.063881 8.295353 7.337792 7.117225 5.552286 2.300222 1.790597 0.000000 4.071486 6.524581 6.989885 5.086603 6.737616 4.391417 5.296006 7.584290 6.976645 4.805679 3.233695 2.807981 3.800083 2.208462 4.364690 1.105744 5.815543 6.758611 8.092551 7.428859 7.196614 5.136557 5.388578 7.648125 7.573466 8.583547 8.025249 7.094606 6.465262 5.687625 3.130615 3.096152 2.554746 0.000000 3.752429 7.781120 8.418312 6.261796 8.099219 5.651838 6.677376 8.625268 8.278832 5.709263 4.324845 3.508213 4.418867 2.195957 4.510253 1.105431 5.984742 8.323726 9.507137 8.855872 8.385484 6.696703 6.625735 8.615750 8.445307 9.683648 9.367164 8.229089 7.887560 6.505154 4.190121 2.507192 2.500132 1.791794 0.000000 2.586778 6.687130 7.509426 5.243616 7.502358 4.990056 6.227446 7.584108 6.934414 4.485012 3.905330 2.846600 3.258569 2.194165 3.188006 1.102626 4.559510 7.374403 8.563195 8.354539 7.846680 6.240345 6.466273 7.776213 7.318181 8.592747 8.030527 6.769040 6.513563 5.126067 4.207209 2.494656 3.096891 1.796255 1.785473 0.000000 3.186778 4.876354 6.396868 4.191385 6.903069 5.181544 6.607143 4.689011 4.959813 2.895806 5.151264 4.223413 2.889035 5.069205 2.199737 5.868298 1.105001 6.859684 6.980078 8.005621 6.718196 7.234577 7.149425 5.101706 3.741072 5.484567 5.816322 4.143759 5.402636 2.318424 6.163307 4.698505 5.926963 6.468561 6.674805 5.381158 0.000000 3.109369 4.923837 6.402437 4.268112 7.142715 5.311346 6.746275 5.204513 4.546579 2.940466 5.305632 4.356334 2.964519 5.203175 2.190900 5.548724 1.106439 6.586535 7.041588 8.200342 7.229661 7.121023 7.451598 5.860826 4.417598 5.919733 5.446134 3.672081 4.680682 2.267097 6.340955 5.026139 6.213004 6.016161 6.421349 4.820513 1.785785 0.000000 2.483595 6.291845 7.775801 5.426369 8.287088 6.255808 7.761791 6.357570 6.177540 4.017475 5.925790 4.715420 3.511349 5.135365 2.147336 5.571636 1.100631 8.064334 8.452885 9.378764 8.226672 8.241705 8.279887 6.805875 5.463954 7.156340 7.090778 5.326547 6.372061 3.578877 6.852608 4.591075 6.136353 6.319007 6.216214 4.847553 1.799663 1.791642 0.000000 C16H22O 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 0 208.17059999999992 AuxInfo=1/0/N:16,17,8,9,14,5,7,3,11,10,15,12,6,13,4,2,1/E:(3,4)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:39O1CCC3CC3CCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s2;s4;s6;s11;s10s12;s12;s1s13;s14;s15;s3;s3;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7472032 0.3199780 0.2435865 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 53724 LenC2= 9910 LenP2D= 32406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.09D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 211 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -696.790362283763 -696.842732413952 -0.052370130189 -697.062646063999 -0.219913650046 -694.184990368465 2.877655695534 -696.834404499874 -2.649414131409 -697.172277641610 -0.337873141736 -697.189338957650 -0.017061316039 -697.192616018014 -0.003277060364 -697.193143675007 -0.000527656993 -697.193149747147 -0.000006072140 -697.193152827314 -0.000003080167 -697.193282694717 -0.000129867403 -697.193283163331 -0.000000468615 -697.193283044004 0.000000119327 -697.193283212009 -0.000000168005 -697.193283217265 -0.000000005256 -697.193283218008 -0.000000000742 -697.193283218126 -0.000000000118 -697.193283218139 -0.000000000013 -697.193283218 19 6.934489621375e+02 -4.059540804438e+03 1.448950301686e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606912. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.51D-15 1.00D-09 XBig12= 4.31D+02 1.35D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.51D-15 1.00D-09 XBig12= 1.76D+02 2.19D+00. 117 vectors produced by pass 2 Test12= 9.51D-15 1.00D-09 XBig12= 2.99D-01 4.22D-02. 117 vectors produced by pass 3 Test12= 9.51D-15 1.00D-09 XBig12= 7.16D-05 6.13D-04. 56 vectors produced by pass 4 Test12= 9.51D-15 1.00D-09 XBig12= 6.59D-09 8.86D-06. 3 vectors produced by pass 5 Test12= 9.51D-15 1.00D-09 XBig12= 5.23D-13 4.48D-08. 2 vectors produced by pass 6 Test12= 9.51D-15 1.00D-09 XBig12= 6.02D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 529 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.556 -3.057 187.319 1.604 2.048 116.217 410.441 -16.579 338.809 8.954 6.994 192.830 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3113.100S Tue Jan 9 06:56:52 2018 -18.74301 -9.98300 -9.92238 -9.91803 -9.91672 -9.91369 -9.91160 -9.90692 -9.90235 -9.89889 -9.89732 -9.89458 -9.89365 -9.88709 -9.88673 -9.88472 -9.86998 -0.93727 -0.79398 -0.75317 -0.71996 -0.70004 -0.68778 -0.65321 -0.64413 -0.61932 -0.61401 -0.57053 -0.56265 -0.53183 -0.51447 -0.50689 -0.45623 -0.43777 -0.43438 -0.41473 -0.39897 -0.39808 -0.39145 -0.38264 -0.37834 -0.37491 -0.36942 -0.36715 -0.35383 -0.34795 -0.34372 -0.33645 -0.32820 -0.32625 -0.31684 -0.31524 -0.31036 -0.30487 -0.29415 -0.28872 -0.28316 -0.27916 -0.26869 -0.26677 -0.22178 -0.21060 -0.18964 -0.08470 -0.03762 0.00043 0.06920 0.07828 0.09364 0.09954 0.10307 0.10971 0.11272 0.11884 0.12257 0.12434 0.12906 0.13299 0.13464 0.13873 0.15340 0.15453 0.15515 0.16574 0.17003 0.17301 0.17633 0.18122 0.18588 0.18755 0.19278 0.19414 0.19794 0.20683 0.21241 0.21798 0.22353 0.23378 0.23563 0.24392 0.25068 0.25337 0.26199 0.26453 0.26567 0.27463 0.28119 0.28404 0.29615 0.30265 0.30979 0.31494 0.32311 0.32731 0.34216 0.34559 0.35421 0.36129 0.36872 0.37192 0.38277 0.38688 0.40118 0.40918 0.41057 0.41579 0.42049 0.42663 0.43366 0.43863 0.44599 0.46175 0.47465 0.48310 0.48403 0.49704 0.50541 0.51271 0.52165 0.53463 0.53973 0.55048 0.58934 0.60115 0.60923 0.61388 0.63025 0.64037 0.65834 0.66816 0.69682 0.72771 0.78013 0.78405 0.79279 0.82893 0.84392 0.86859 0.89317 0.90809 0.92858 0.93674 0.94701 0.96739 0.97159 1.00211 1.01692 1.02972 1.04888 1.05899 1.07107 1.07572 1.10063 1.10669 1.11434 1.12133 1.12734 1.12914 1.13767 1.15009 1.15672 1.16354 1.17112 1.18073 1.20156 1.22023 1.24749 1.26346 1.27728 1.30372 1.34389 1.39014 1.40984 1.43235 1.45749 1.48928 1.72035 22.33469 22.53055 22.56095 22.58839 22.59345 22.61930 22.63460 22.63978 22.65808 22.66010 22.67756 22.68846 22.72528 22.74589 22.77585 22.83086 41.56650 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O 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 -0.240100 0.164104 -0.439316 0.343694 -0.449898 0.311125 -0.560563 -0.735292 -0.736136 -0.567962 -0.645711 0.406990 0.167676 -0.525840 0.081414 -0.695195 -0.800255 0.201100 0.203715 0.209003 0.211300 0.223603 0.228505 0.226689 0.219575 0.213448 0.214506 0.207914 0.225037 0.237934 0.239862 0.246794 0.200172 0.207971 0.215269 0.253148 0.238533 0.235592 0.261594 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 C C C C C C C C C C C C C C C C -0.240100 0.164104 -0.034501 0.343694 -0.029595 0.311125 -0.108455 -0.075580 -0.088679 -0.330028 -0.405849 0.406990 0.167676 -0.078874 0.081414 -0.018807 -0.064536 0.00000 1.64924701e+00 -3.87301241e-02 -5.39039423e-04 2.29556306e+02 -3.05667383e+00 1.87319231e+02 1.60404301e+00 2.04843563e+00 1.16217208e+02 -0.0007 0.0003 0.0005 3.4644 8.3261 15.3032 35.2985 44.2481 70.4213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.2280 44.1627 70.4060 102.6104 116.3021 150.8751 151.8292 181.3486 207.2262 214.5883 238.6027 255.6407 260.1788 277.1721 291.6154 303.9573 325.7695 344.8130 361.7541 398.0488 439.4436 459.3626 475.9650 483.6694 491.4381 522.9145 572.5504 614.1046 638.4364 688.1596 702.9648 721.2842 762.1733 787.0402 816.3348 851.6045 880.8327 909.3350 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