Gaussian 09 GINC-KIMIK2068 CBGUSER 000227419 EM64L-G09RevD.01 7-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 136.1064 0 1 AuxInfo=1/0/N:10,8,7,5,6,4,9,11,3,2,1/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3;s5s7;s2;s3;s1s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17811.inp" -scrdir="/scratch/" chk=000227419.chk nprocshared=4 mem=3800MB #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 000227419 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 31 4 5 9 12 6 7 10 13 6 14 15 8 16 17 18 19 8 20 21 22 23 11 24 25 26 27 28 29 30 1.4208 0.9724 1.5348 1.5353 1.5337 1.0996 1.538 1.5353 1.5338 1.0983 1.5281 1.0973 1.0979 1.5269 1.0977 1.0978 1.0967 1.0983 1.5286 1.0982 1.0979 1.0977 1.0954 1.5153 1.0975 1.0976 1.0952 1.0952 1.0954 1.0921 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 9 6 6 6 7 7 10 2 2 2 6 6 14 2 2 2 8 8 16 3 3 3 4 4 18 3 3 3 8 8 20 5 5 5 7 7 22 2 2 2 11 11 24 3 3 3 26 26 27 1 1 1 9 9 29 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 31 5 9 12 9 12 12 7 10 13 10 13 13 6 14 15 14 15 15 8 16 17 16 17 17 4 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 9 29 30 29 30 30 107.6241 115.5704 109.3533 107.4818 110.7622 106.2446 106.9964 114.2763 109.6112 108.4596 109.1052 108.0686 107.0656 115.1457 111.0667 108.0656 109.6356 106.1098 106.3163 115.3529 108.9709 108.9712 109.3233 108.6377 105.0897 112.9236 111.1095 107.971 111.0808 107.1724 106.226 115.5947 108.1275 109.8239 107.7259 109.26 105.8392 112.6944 107.5907 111.6946 107.1033 111.062 106.3151 111.2899 110.7691 110.1894 109.5015 109.3125 105.6142 110.8546 110.8721 111.2514 107.5847 108.0314 108.1048 108.3131 105.908 108.731 112.9399 111.9574 108.7412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 5 5 5 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 4 5 5 5 12 12 12 7 7 7 10 10 10 13 13 13 6 6 6 10 10 10 13 13 13 6 6 6 7 7 7 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 20 20 20 21 21 21 2 2 2 24 24 24 25 25 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 29 30 6 14 15 6 14 15 6 14 15 8 16 17 8 16 17 8 16 17 11 24 25 11 24 25 11 24 25 4 18 19 4 18 19 4 18 19 8 20 21 8 20 21 8 20 21 26 27 28 26 27 28 26 27 28 3 18 19 3 18 19 3 18 19 7 22 23 7 22 23 7 22 23 5 22 23 5 22 23 5 22 23 1 29 30 1 29 30 1 29 30 -61.8329 176.7517 60.0456 41.0002 -84.3534 159.3946 166.7734 41.4198 -74.8323 -77.4131 157.2333 40.9813 37.6293 -85.743 160.0982 -87.4203 149.2073 35.0485 156.726 33.3537 -80.8051 53.4442 -68.6268 174.8753 -178.0643 59.8648 -56.6331 -62.6786 175.2505 58.7525 71.6115 -53.9716 -170.0827 -165.578 68.839 -47.2721 -49.0026 -174.5856 69.3033 -54.5729 -175.3727 69.584 -177.6578 61.5425 -53.5008 66.2582 -54.5415 -169.5848 58.7109 178.1344 -61.5251 -175.464 -56.0405 64.3001 -58.7404 60.683 -178.9764 -88.8504 36.7481 152.3786 37.2413 162.8399 -81.5296 151.6678 -82.7337 32.8968 -87.6453 154.515 38.2006 35.5406 -82.2991 161.3865 149.7079 31.8683 -84.4462 73.2901 -168.5837 -52.8964 -165.6931 -47.5669 68.1204 -51.1602 66.966 -177.3467 -179.1985 -62.2243 60.9239 -56.3963 60.578 -176.2739 58.8603 175.8345 -61.0173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 5422 LenP2D= 18729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.77D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00316 0.00360 0.00421 0.00501 0.00532 0.00745 0.00778 0.01798 0.02017 0.03212 0.03333 0.03507 0.03574 0.03935 0.04285 0.04554 0.04626 0.04683 0.04781 0.04812 0.04874 0.05090 0.05226 0.05354 0.05421 0.05510 0.05601 0.05901 0.06308 0.07554 0.08132 0.08306 0.08543 0.08592 0.08865 0.08883 0.08985 0.09151 0.12050 0.12426 0.12509 0.12651 0.13612 0.14050 0.15616 0.15980 0.16005 0.16016 0.16356 0.16641 0.18570 0.19291 0.21412 0.22156 0.23309 0.27260 0.27455 0.28115 0.28580 0.29082 0.29331 0.29552 0.30614 0.30959 0.31877 0.33595 0.33838 0.33880 0.33892 0.33903 0.33926 0.33938 0.33941 0.33949 0.33992 0.34034 0.34144 0.34159 0.34175 0.34224 0.34253 0.34423 0.34932 0.35320 0.43692 0.53183 RFO step: Lambda=-1.95204530D-07. 1 2 3 0.00104079 0.00000223 0.00000000 0.00000244 0.00000032 0.00000032 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 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 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 2.78615 1.87279 2.94483 2.94277 2.93910 2.10344 2.93918 2.93151 2.92469 2.10229 2.93045 2.09875 2.09398 2.93339 2.09552 2.09597 2.09777 2.09572 2.92710 2.09702 2.10033 2.09433 2.09612 2.90989 2.09478 2.10145 2.09031 2.09070 2.09294 2.08188 2.10356 1.89476 1.98745 1.93149 1.87522 1.93202 1.85966 1.87205 1.99025 1.92957 1.86151 1.91703 1.87790 1.88314 2.03271 1.90114 1.88518 1.88827 1.90260 1.84509 2.02571 1.90847 1.88053 1.88206 1.91338 1.84556 1.99444 1.91605 1.87490 1.92864 1.89346 1.84980 2.03369 1.88329 1.89435 1.90320 1.88895 1.85221 1.98136 1.89572 1.92825 1.88117 1.92312 1.84859 1.99072 1.91998 1.89597 1.89801 1.89202 1.86269 1.94276 1.94408 1.93220 1.88340 1.88026 1.87843 1.96240 1.81220 1.93112 1.94598 1.91845 1.89036 -0.98131 -3.08724 1.17122 0.64408 -1.49639 2.79069 2.83360 0.69313 -1.30298 -1.41100 2.73172 0.73561 0.72505 -1.40799 2.87723 -1.46419 2.68596 0.68799 2.78907 0.65603 -1.34194 1.02066 -1.11720 3.13296 -3.04211 1.10321 -0.92982 -1.01988 3.12544 1.09242 1.24219 -0.93572 -2.93954 -2.87091 1.23436 -0.76946 -0.82802 -3.00593 1.27344 -0.90721 -3.05379 1.22939 -3.08400 1.05261 -0.94740 1.15364 -0.99294 -2.99296 1.03030 3.13317 -1.06058 -3.04149 -0.93862 1.15082 -0.99921 1.10366 -3.09008 -1.54010 0.63112 2.65200 0.60706 2.77828 -1.48402 2.60555 -1.50642 0.51446 -1.54402 2.64693 0.62641 0.60290 -1.48933 2.77333 2.60422 0.51199 -1.50853 1.22330 -2.95941 -0.94991 -2.92368 -0.82320 1.18630 -0.91611 1.18436 -3.08932 3.09620 -1.15990 0.93662 -1.03714 0.98994 3.08646 0.98172 3.00879 -1.17787 -0.00022 0.00002 -0.00007 0.00001 -0.00006 -0.00001 -0.00004 -0.00002 0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00006 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00006 0.00002 0.00002 0.00000 0.00003 -0.00001 0.00003 0.00004 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00030 -0.00009 -0.00009 -0.00008 0.00019 -0.00003 -0.00018 -0.00009 0.00009 -0.00003 0.00011 -0.00008 0.00004 -0.00013 0.00002 0.00003 -0.00004 0.00004 0.00002 0.00005 -0.00006 0.00001 -0.00003 -0.00003 0.00003 0.00008 0.00004 0.00002 -0.00003 0.00003 0.00003 0.00030 0.00021 0.00005 -0.00024 -0.00010 0.00014 -0.00008 0.00026 -0.00015 0.00004 -0.00007 0.00000 -0.00010 0.00011 0.00016 -0.00017 -0.00007 -0.00024 0.00022 0.00006 0.00009 0.00007 0.00002 -0.00013 -0.00012 0.00017 0.00018 -0.00026 0.00008 -0.00035 0.00016 -0.00012 -0.00005 0.00012 -0.00002 0.00004 0.00003 -0.00004 0.00000 0.00002 -0.00004 -0.00004 0.00010 0.00017 0.00013 -0.00014 -0.00005 -0.00006 -0.00006 -0.00005 -0.00009 0.00007 -0.00007 0.00005 0.00008 0.00012 0.00034 -0.00005 -0.00008 -0.00031 0.00002 0.00328 0.00311 0.00293 -0.00022 -0.00035 -0.00060 -0.00015 -0.00027 -0.00053 -0.00036 -0.00048 -0.00073 -0.00008 -0.00021 -0.00015 -0.00023 -0.00036 -0.00030 -0.00016 -0.00030 -0.00023 -0.00081 -0.00096 -0.00088 -0.00058 -0.00073 -0.00065 -0.00051 -0.00066 -0.00058 -0.00026 -0.00064 -0.00078 -0.00027 -0.00064 -0.00078 -0.00044 -0.00082 -0.00095 -0.00014 0.00001 -0.00007 -0.00009 0.00006 -0.00002 0.00006 0.00021 0.00013 -0.00050 -0.00068 -0.00058 -0.00031 -0.00049 -0.00040 -0.00041 -0.00059 -0.00049 0.00068 0.00111 0.00114 0.00092 0.00135 0.00138 0.00102 0.00146 0.00149 0.00005 0.00012 -0.00002 0.00022 0.00029 0.00015 0.00002 0.00009 -0.00005 0.00017 0.00012 0.00020 0.00000 -0.00005 0.00003 0.00005 0.00001 0.00009 0.00006 0.00050 0.00027 0.00030 0.00075 0.00051 0.00017 0.00062 0.00038 -0.00035 0.00007 -0.00001 0.00000 -0.00022 -0.00001 0.00000 -0.00005 0.00005 0.00008 -0.00008 0.00008 -0.00005 0.00010 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00007 0.00005 -0.00003 0.00005 0.00005 0.00004 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00005 -0.00041 0.00015 -0.00010 0.00020 -0.00013 -0.00009 -0.00002 0.00005 0.00008 -0.00006 0.00004 -0.00009 -0.00004 -0.00007 0.00019 0.00003 -0.00013 0.00002 -0.00003 0.00003 -0.00005 -0.00008 -0.00003 0.00009 0.00005 0.00002 0.00009 0.00016 -0.00022 -0.00004 0.00000 -0.00007 0.00009 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0.00069 0.00083 -0.00065 -0.00003 -0.00010 -0.00008 -0.00003 -0.00004 -0.00018 -0.00014 0.00014 0.00004 0.00004 0.00000 -0.00001 -0.00003 0.00005 0.00002 -0.00002 0.00004 0.00004 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00007 0.00009 0.00000 0.00000 -0.00004 0.00000 0.00008 -0.00012 0.00035 -0.00005 -0.00004 -0.00023 0.00005 -0.00010 0.00032 -0.00006 -0.00002 -0.00003 -0.00009 -0.00014 0.00003 0.00036 -0.00015 -0.00020 -0.00022 0.00019 0.00008 0.00004 -0.00001 -0.00002 -0.00004 -0.00007 0.00019 0.00027 -0.00010 -0.00014 -0.00039 0.00016 -0.00019 0.00004 0.00012 0.00006 -0.00005 0.00004 -0.00002 -0.00005 0.00007 0.00003 -0.00007 0.00005 0.00018 -0.00016 -0.00020 0.00012 -0.00002 0.00008 -0.00002 -0.00005 -0.00005 0.00000 0.00005 0.00007 0.00000 0.00006 0.00007 -0.00015 0.00004 -0.00003 0.00596 0.00610 0.00607 -0.00001 -0.00007 -0.00039 -0.00009 -0.00014 -0.00047 -0.00026 -0.00031 -0.00064 -0.00045 -0.00052 -0.00045 -0.00047 -0.00054 -0.00047 -0.00027 -0.00034 -0.00027 -0.00065 -0.00081 -0.00070 -0.00040 -0.00056 -0.00046 -0.00051 -0.00068 -0.00057 -0.00023 -0.00041 -0.00067 -0.00008 -0.00026 -0.00052 -0.00029 -0.00046 -0.00073 -0.00029 -0.00027 -0.00040 -0.00042 -0.00040 -0.00053 -0.00019 -0.00016 -0.00029 -0.00069 -0.00073 -0.00070 -0.00035 -0.00039 -0.00036 -0.00055 -0.00060 -0.00057 0.00073 0.00112 0.00101 0.00107 0.00146 0.00135 0.00107 0.00147 0.00136 0.00027 0.00028 0.00022 0.00036 0.00038 0.00031 0.00025 0.00027 0.00020 0.00030 0.00024 0.00028 0.00026 0.00020 0.00023 0.00032 0.00026 0.00029 0.00118 0.00116 0.00105 0.00119 0.00117 0.00106 0.00133 0.00131 0.00121 2.78550 1.87276 2.94472 2.94269 2.93907 2.10341 2.93900 2.93137 2.92483 2.10234 2.93049 2.09875 2.09397 2.93336 2.09557 2.09598 2.09775 2.09577 2.92713 2.09700 2.10032 2.09430 2.09613 2.90991 2.09485 2.10155 2.09031 2.09071 2.09289 2.08188 2.10364 1.89464 1.98780 1.93144 1.87517 1.93180 1.85971 1.87196 1.99056 1.92951 1.86149 1.91700 1.87781 1.88300 2.03275 1.90149 1.88504 1.88807 1.90238 1.84528 2.02579 1.90851 1.88052 1.88204 1.91335 1.84549 1.99463 1.91632 1.87480 1.92850 1.89307 1.84995 2.03350 1.88332 1.89447 1.90326 1.88890 1.85225 1.98134 1.89567 1.92833 1.88120 1.92305 1.84863 1.99090 1.91982 1.89577 1.89813 1.89200 1.86277 1.94274 1.94403 1.93215 1.88340 1.88031 1.87850 1.96241 1.81226 1.93119 1.94583 1.91849 1.89033 -0.97534 -3.08114 1.17729 0.64406 -1.49645 2.79029 2.83351 0.69299 -1.30345 -1.41125 2.73142 0.73498 0.72460 -1.40851 2.87678 -1.46466 2.68542 0.68752 2.78880 0.65569 -1.34221 1.02001 -1.11801 3.13225 -3.04251 1.10264 -0.93027 -1.02039 3.12476 1.09185 1.24196 -0.93613 -2.94022 -2.87099 1.23410 -0.76998 -0.82831 -3.00639 1.27271 -0.90750 -3.05405 1.22899 -3.08442 1.05221 -0.94793 1.15345 -0.99310 -2.99325 1.02961 3.13243 -1.06128 -3.04183 -0.93901 1.15046 -0.99976 1.10307 -3.09065 -1.53937 0.63224 2.65301 0.60813 2.77974 -1.48267 2.60662 -1.50495 0.51582 -1.54375 2.64722 0.62663 0.60326 -1.48895 2.77365 2.60447 0.51226 -1.50833 1.22360 -2.95917 -0.94964 -2.92342 -0.82300 1.18653 -0.91579 1.18462 -3.08903 3.09738 -1.15875 0.93767 -1.03595 0.99110 3.08752 0.98305 3.01011 -1.17666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000022 0.008717 0.001041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.723139e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 31 4 5 9 12 6 7 10 13 6 14 15 8 16 17 18 19 8 20 21 22 23 11 24 25 26 27 28 29 30 1.4744 0.991 1.5583 1.5572 1.5553 1.1131 1.5553 1.5513 1.5477 1.1125 1.5507 1.1106 1.1081 1.5523 1.1089 1.1091 1.1101 1.109 1.549 1.1097 1.1114 1.1083 1.1092 1.5398 1.1085 1.112 1.1061 1.1064 1.1075 1.1017 1.1132 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 4 5 5 9 6 6 6 7 7 10 2 2 2 6 6 14 2 2 2 8 8 16 3 3 3 4 4 18 3 3 3 8 8 20 5 5 5 7 7 22 2 2 2 11 11 24 3 3 3 26 26 27 1 1 1 9 9 29 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 31 5 9 12 9 12 12 7 10 13 10 13 13 6 14 15 14 15 15 8 16 17 16 17 17 4 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 9 29 30 29 30 30 108.5619 113.8724 110.6661 107.442 110.6967 106.5504 107.2607 114.0327 110.5564 106.6568 109.8377 107.5959 107.8959 116.4659 108.9271 108.013 108.1898 109.0108 105.7157 116.0647 109.3472 107.7464 107.8341 109.6288 105.743 114.273 109.7815 107.424 110.5027 108.4874 105.9855 116.5219 107.9044 108.5382 109.0454 108.2288 106.1238 113.5237 108.6166 110.4808 107.7831 110.1869 105.9162 114.0601 110.0069 108.6309 108.748 108.405 106.7245 111.3121 111.3879 110.7069 107.9109 107.731 107.6259 112.4373 103.8316 110.6448 111.4962 109.9191 108.3098 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 31 31 31 5 5 5 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 4 5 5 5 12 12 12 7 7 7 10 10 10 13 13 13 6 6 6 10 10 10 13 13 13 6 6 6 7 7 7 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 20 20 20 21 21 21 2 2 2 24 24 24 25 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 9 29 30 6 14 15 6 14 15 6 14 15 8 16 17 8 16 17 8 16 17 11 24 25 11 24 25 11 24 25 4 18 19 4 18 19 4 18 19 8 20 21 8 20 21 8 20 21 26 27 28 26 27 28 26 27 28 3 18 19 3 18 19 3 18 19 7 22 23 7 22 23 7 22 23 5 22 23 5 22 23 5 22 23 1 29 30 1 29 30 1 29 -56.2248 -176.8858 67.1059 36.9029 -85.7368 159.8946 162.3531 39.7135 -74.6552 -80.8442 156.5162 42.1475 41.5422 -80.6718 164.853 -83.8918 153.8941 39.4189 159.8017 37.5877 -76.8875 58.4797 -64.011 179.5054 -174.3003 63.209 -53.2746 -58.4348 179.0745 62.5909 71.172 -53.6131 -168.4234 -164.4913 70.7236 -44.0867 -47.4419 -172.227 72.9627 -51.9791 -174.969 70.4387 -176.7 60.31 -54.2823 66.0984 -56.8915 -171.4838 59.0317 179.5173 -60.7667 -174.2643 -53.7787 65.9373 -57.2503 63.2353 -177.0487 -88.2413 36.1603 151.9484 34.7819 159.1835 -85.0283 149.2867 -86.3117 29.4765 -88.466 151.6581 35.8908 34.5436 -85.3324 158.9003 149.2107 29.3347 -86.4325 70.0897 -169.5619 -54.426 -167.5144 -47.166 67.9699 -52.4895 67.859 -177.0051 177.3994 -66.4576 53.6641 -59.4237 56.7192 176.8409 56.2483 172.3912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:10,8,7,5,6,4,9,11,3,2,1/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3;s5s7;s2;s3;s1s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.749644 0.000000 6.525993 3.403332 0.000000 4.198403 1.534849 2.555636 0.000000 4.906275 1.535327 3.242500 2.597539 0.000000 5.724125 2.585353 1.537983 1.528095 3.007389 0.000000 6.702446 3.383590 1.535297 3.215381 2.543455 2.581498 0.000000 5.603123 2.587726 2.592587 2.987731 1.526914 3.102076 1.528614 0.000000 2.380701 1.533741 4.572652 2.503669 2.525686 3.892803 4.492942 3.354251 0.000000 7.977850 4.797543 1.533778 3.875403 4.564855 2.510247 2.500217 3.907836 6.060242 0.000000 1.420814 2.517163 5.345009 2.894181 3.874691 4.397122 5.624555 4.689905 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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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13228 0.85954 0.94392 0.88874 1.08702 1.17729 1.20454 0.31316 0.37299 0.43761 1.17430 0.81409 0.72477 0.54569 0.86661 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0.26884 0.51606 0.26863 0.51560 0.27159 0.52456 0.22501 0.52384 0.29001 0.50105 0.16927 0.8995 0.9876 1.5932 2.0791 -77.1046 -70.0489 -71.4216 -5.5210 -7.8376 -0.6505 -4.2462 2.8094 1.4368 -5.5210 -7.8376 -0.6505 1.4155 -0.9078 0.5123 -4.9732 34.2227 32.4839 4.8104 0.8559 -0.8739 4.4911 -2595.7652 -595.6976 -234.7396 -128.9312 -140.8986 11.1396 3.8653 1.8589 1.8889 -525.0284 -480.5744 -144.7242 -19.5602 -1.0773 4.7301 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 0 136.1064 AuxInfo=1/0/N:10,8,7,5,6,4,9,11,3,2,1/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3;s5s7;s2;s3;s1s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.902568 0.000000 6.786182 3.486537 0.000000 4.444350 1.558335 2.609001 0.000000 5.061413 1.557249 3.285334 2.611058 0.000000 5.992713 2.643317 1.555349 1.550730 3.014273 0.000000 6.914971 3.466568 1.551288 3.269765 2.593872 2.605928 0.000000 5.771727 2.637962 2.636608 3.039281 1.552282 3.128417 1.548953 0.000000 2.505575 1.555305 4.642789 2.560884 2.560462 3.965569 4.545085 3.377552 0.000000 8.262466 4.903897 1.547681 3.941252 4.628703 2.550469 2.536008 3.966338 6.152650 0.000000 1.474366 2.596712 5.540467 3.070664 3.955660 4.604507 5.777160 4.790286 1.539849 6.975669 0.000000 4.153651 1.113095 4.166828 2.169616 2.156741 3.042691 4.209395 3.522855 2.164560 5.422052 2.803426 0.000000 6.515948 3.763303 1.112486 2.721211 3.765040 2.156079 2.165071 2.916679 4.611447 2.165895 5.400478 4.607158 0.000000 4.276990 2.187378 2.664872 1.110611 3.066835 2.171055 3.341765 3.038969 2.637755 4.066387 3.119796 3.057817 2.317851 0.000000 4.247394 2.173525 3.488541 1.108086 3.516197 2.179932 4.330373 4.130206 2.901464 4.628218 2.839274 2.360584 3.550435 1.768613 0.000000 5.934372 2.190631 3.324260 3.028447 1.108904 2.968401 2.638620 2.166472 3.473848 4.403589 4.725394 2.342879 4.083153 3.722208 3.842635 0.000000 4.956193 2.169823 4.352890 3.526077 1.109139 4.107230 3.482085 2.190088 2.614594 5.687869 4.077199 2.576360 4.764298 3.902468 4.325172 1.768409 0.000000 6.425339 2.761010 2.195469 2.200670 2.897846 1.110092 2.812577 3.339913 4.274496 2.883530 4.989000 2.824486 3.081468 3.077693 2.707551 2.460245 3.936750 0.000000 6.468902 3.519363 2.163796 2.173782 4.098847 1.109008 3.522881 4.191681 4.729798 2.631718 5.081182 3.783137 2.542149 2.661867 2.325515 4.015422 5.177246 1.772084 0.000000 7.649931 4.456132 2.167112 4.202698 3.527801 3.535730 1.109697 2.180018 5.363996 2.748947 6.617164 5.271754 2.446136 4.059375 5.263969 3.643830 4.274258 3.840297 4.318416 0.000000 7.541529 3.822663 2.176733 3.804279 2.764341 2.927084 1.111449 2.170630 5.080680 2.709793 6.333652 4.322403 3.076877 4.142215 4.789348 2.359372 3.583238 2.702866 3.822893 1.775329 0.000000 6.390114 3.515088 3.546638 4.124137 2.176287 4.182197 2.162429 1.108269 4.058737 4.696623 5.558841 4.315448 3.824589 4.096410 5.200598 2.660849 2.339601 4.271941 5.248574 2.401925 2.526676 0.000000 5.212647 2.751371 2.866500 2.954379 2.201101 3.377086 2.194404 1.109216 3.064343 4.304753 4.380758 3.812889 2.711827 2.566900 4.003273 3.072327 2.717696 3.887583 4.329299 2.574220 3.096615 1.769987 0.000000 2.747654 2.197157 4.511251 2.837745 2.830915 4.170388 4.346250 3.117185 1.108511 6.056388 2.167297 3.091679 4.263508 2.479976 3.365619 3.890520 2.912969 4.675862 4.945142 4.981838 5.071214 3.733118 2.477533 0.000000 2.719043 2.181902 5.418857 3.516164 2.729990 4.792732 5.059090 3.721464 1.112041 6.916440 2.165427 2.496085 5.491833 3.693202 3.871550 3.590112 2.319557 4.914775 5.638900 5.860798 5.460759 4.149964 3.565827 1.781827 0.000000 8.471635 5.370235 2.205286 4.160271 5.376984 2.804913 3.509274 4.820632 6.569107 1.106143 7.178655 5.837002 2.500720 4.239723 4.626928 5.196902 6.471158 3.280987 2.428245 3.737780 3.760820 5.647317 5.009366 6.492281 7.435899 0.000000 8.934423 5.657512 2.206399 4.784871 5.190448 3.524037 2.748176 4.243204 6.805972 1.106352 7.727892 6.280510 2.541179 4.739940 5.559867 5.026935 6.178305 3.881483 3.679317 2.498551 2.976096 4.783584 4.533768 6.565605 7.532679 1.788935 0.000000 8.713654 5.097726 2.198664 4.320195 4.703488 2.810305 2.837195 4.271943 6.496577 1.107534 7.357857 5.427430 3.096492 4.690971 4.961092 4.219513 5.730763 2.701260 2.932443 3.192937 2.554633 4.922464 4.842887 6.553116 7.159191 1.787843 1.786814 0.000000 2.040610 2.923852 5.243238 2.802191 4.364334 4.311231 5.744461 4.972274 2.197295 6.606806 1.101681 3.260857 4.959762 2.650961 2.389149 5.112132 4.715258 4.886782 4.595133 6.536544 6.399897 5.860103 4.448753 2.502184 3.094134 6.662258 7.365891 7.095423 0.000000 2.137793 2.805283 5.929968 3.359360 4.220640 4.773327 6.211231 5.313012 2.185912 7.277348 1.113157 2.553461 5.957944 3.726827 2.905004 4.780182 4.328354 4.958133 5.181811 7.153771 6.607618 6.094080 5.101065 3.093266 2.552806 7.452260 8.128145 7.518977 1.795367 0.000000 0.991038 4.106016 7.230223 4.945497 5.080628 6.460439 7.170701 5.900398 2.659774 8.734442 2.021426 4.263824 7.051595 4.880676 4.848980 5.937177 4.763805 6.769981 7.045018 7.913990 7.717400 6.385069 5.436531 2.995849 2.447325 9.041860 9.389473 9.112756 2.872230 2.443105 0.000000 2.1803443 0.4918753 0.4391948 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= 149 149 149 149 149 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 5396 LenP2D= 18539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.07D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.283803826319 -467.369312646061 -0.085508819742 -467.615109675134 -0.245797029073 -467.617730281073 -0.002620605939 -467.620420189866 -0.002689908793 -467.620513633573 -0.000093443707 -467.620523297946 -0.000009664373 -467.620772711667 -0.000249413720 -467.620773351311 -0.000000639645 -467.620773353948 -0.000000002636 -467.620773388543 -0.000000034595 -467.620773389685 -0.000000001142 -467.620773389835 -0.000000000150 -467.620773389838 -0.000000000003 -467.620773389834 0.000000000004 -467.620773390 15 4.658455892785e+02 -2.429530779307e+03 8.250899442449e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 498073600 MDV= 433852214 LenX= 433852214 LenY= 433829273 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.53900832e-01 3.88557008e-01 6.26815255e-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 8 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 -0.028194567 -0.009788618 -0.024692775 -0.005741538 0.005811017 -0.000749158 0.010672658 0.000079768 0.008960993 0.002444419 -0.004136357 0.010952139 -0.001873022 0.000164243 0.001116685 0.000509162 -0.001318655 -0.009794575 -0.000826948 -0.001334461 -0.008538200 0.005334916 0.007304539 0.004810793 0.010480830 -0.004119516 0.005358790 0.001156240 -0.001495136 -0.003541203 0.005341004 0.001488096 0.000629451 -0.001865048 -0.003080197 0.007865244 -0.005085738 -0.002131120 -0.006723902 -0.000246684 0.001150436 -0.007070440 -0.006587594 -0.004039337 0.000122165 0.006519877 0.000899247 0.004077368 -0.006708207 0.004108910 0.001655418 0.001743823 0.003498084 0.006794317 0.004267448 -0.006503858 0.000472222 0.006506659 0.001031901 -0.005081069 0.001955183 0.001277146 0.007417154 0.000700534 0.007140009 -0.003020324 -0.003898567 -0.003000938 -0.006299584 0.001445716 -0.001026289 -0.007195285 -0.004277764 0.005933884 0.005364195 0.001034065 -0.007282946 -0.000179966 0.005937214 0.003046186 -0.003709000 0.002278571 0.001557236 0.006733466 0.002232030 -0.002985209 -0.002983395 0.005038392 -0.004466835 0.013480710 -0.010293065 0.012218771 0.003767767 0.028194567 0.006537893 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -467.631838287435 -467.631852452120 -0.000014164684 -467.631852374776 0.000000077344 -467.631852659016 -0.000000284240 -467.631852668358 -0.000000009342 -467.631852669369 -0.000000001011 -467.631852669381 -0.000000000012 -467.631852669396 -0.000000000015 -467.631852669 8 4.650558605631e+02 -2.404044171867e+03 8.128159942196e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 498073600 MDV= 433852214 LenX= 433852214 LenY= 433829273 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= 11325 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 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 -18.750985 -9.935203 -9.899409 -9.894146 -9.890585 -9.886026 -9.885933 -9.885712 -9.884438 -9.883737 -9.876753 -0.915831 -0.749311 -0.713800 -0.681085 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1.751265 1.532102 1.687522 1.482923 1.627520 1.841384 2.058776 1.879295 2.198393 2.044658 2.005927 2.459983 2.273971 2.090209 2.140825 2.056240 2.300287 2.032637 2.067981 2.135894 1.900741 1.698398 2.183619 1.815988 2.292542 1.898548 2.598827 3.079793 3.147872 3.005110 3.027086 3.069916 2.970620 3.017783 2.803504 2.875487 3.087004 2.879973 2.803100 2.640712 2.678596 2.788905 2.661731 2.631837 2.711563 2.648104 2.607476 2.676453 2.651894 2.696052 2.701290 2.700945 2.818425 2.780640 3.022294 3.001524 3.068392 4.629883 57.420646 57.414239 57.409322 57.412148 57.397846 57.389214 57.379059 57.384413 57.381412 57.381613 105.850521 4.650558605631D+02 PT1020.900S Sun Jan 7 21:26:02 2018 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 O 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 -0.417115 0.014243 -0.019374 -0.494760 -0.443429 -0.417050 -0.429678 -0.403905 -0.506908 -0.754668 -0.372049 0.202822 0.202997 0.212101 0.213772 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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 -18.75099 -9.93520 -9.89941 -9.89415 -9.89058 -9.88603 -9.88593 -9.88571 -9.88444 -9.88374 -9.87675 -0.91583 -0.74931 -0.71380 -0.68108 -0.65602 -0.61559 -0.57596 -0.55859 -0.53826 -0.49283 -0.47649 -0.44369 -0.42052 -0.40502 -0.39543 -0.38647 -0.38378 -0.35381 -0.34890 -0.34715 -0.33387 -0.32688 -0.32297 -0.31010 -0.30365 -0.28588 -0.27218 -0.27020 -0.26453 -0.25703 -0.25514 -0.25263 -0.20983 0.04548 0.07806 0.08495 0.09295 0.09910 0.10585 0.10624 0.11565 0.12807 0.13446 0.14214 0.14405 0.14985 0.15480 0.16288 0.17436 0.17578 0.17913 0.18476 0.19118 0.19701 0.20146 0.20723 0.21582 0.21905 0.22787 0.24891 0.25559 0.26658 0.27178 0.27932 0.28548 0.29999 0.30340 0.32032 0.32701 0.33958 0.34307 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-1.12910 -1.55299 0.26267 0.16165 0.75057 0.03288 0.21421 0.27720 0.27048 -0.22503 -0.19163 0.15981 0.07682 -0.16798 0.08589 0.07506 -0.14711 0.01906 0.00570 0.05827 0.03738 -0.07432 0.29781 0.23616 -0.09494 -0.04872 -0.11724 -0.16564 -0.09936 -0.02119 -0.34936 -0.01475 -0.00037 0.00220 -0.00497 0.00947 0.02458 -0.01835 -0.01039 -0.01983 -0.00141 -0.02391 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13238 0.85947 0.94859 0.90669 1.07800 1.13159 1.22001 0.34691 0.35185 0.46309 1.17437 0.81411 0.72386 0.56804 0.85347 0.85524 0.88982 0.03239 0.01012 0.08509 1.17437 0.81416 0.72706 0.53254 0.85766 0.85777 0.88393 -0.00749 0.04248 0.13455 1.17431 0.81419 0.72230 0.65065 0.86815 0.88264 0.90154 0.08469 0.17323 0.19168 1.17432 0.81419 0.72313 0.65274 0.89612 0.87572 0.87733 0.10464 0.14629 0.15479 1.17431 0.81416 0.72226 0.64796 0.85735 0.90642 0.88728 0.06305 0.15812 0.16758 1.17433 0.81420 0.72560 0.62029 0.87106 0.86311 0.91155 0.12848 0.10508 0.20068 1.17430 0.81422 0.72285 0.63154 0.86410 0.90735 0.88129 0.09608 0.15265 0.14767 1.17432 0.81416 0.72671 0.62241 0.86942 0.87399 0.91140 0.13845 0.13444 0.20342 1.17427 0.81429 0.72444 0.70709 0.87583 0.91043 0.91322 0.15737 0.23194 0.23412 1.17443 0.81423 0.74245 0.60885 0.75312 0.91890 0.90391 0.07857 0.15116 0.19109 0.51739 0.29146 0.51698 0.29238 0.51375 0.29101 0.51684 0.27348 0.51547 0.29122 0.51523 0.29673 0.51329 0.29572 0.51488 0.29945 0.51529 0.28891 0.51336 0.30104 0.51516 0.29544 0.51384 0.28920 0.51219 0.26258 0.51384 0.30356 0.51149 0.27527 0.51118 0.27587 0.51057 0.27991 0.51928 0.24466 0.51491 0.30613 0.49150 0.18142 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 O 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 -0.438582 -0.006523 -0.017020 -0.463376 -0.419283 -0.398508 -0.414381 -0.392051 -0.468720 -0.742976 -0.336713 0.191158 0.190648 0.195240 0.209676 0.193303 0.188036 0.190993 0.185673 0.195803 0.185601 0.189401 0.196951 0.225236 0.182604 0.213242 0.212943 0.209522 0.236055 0.178961 0.327085 0.00000 4.76865627e-01 4.42165472e-01 5.70891380e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2121 1.1239 1.4511 2.1995 -78.7268 -69.9584 -71.7491 -6.5167 -7.2935 -0.6402 -5.2487 3.5197 1.7290 -6.5167 -7.2935 -0.6402 19.0490 -0.5513 -0.1430 -5.4303 39.0988 30.4322 5.1665 1.0064 -1.2006 4.3110 -2823.6015 -594.2997 -245.6943 -161.8683 -140.0709 14.0126 5.3893 -0.8910 3.6158 -542.6733 -509.5635 -146.5175 -20.6414 -1.1445 7.2023 0 -467.6318527 3.896E-9 3.954E-5 -3.9022556,2.6167925,1.2854631,-4.8450385,-5.4225184,-0.4759987 C01 [X(C10H20O1)] 0.4768656 0.4421655 0.5708914 @ 0.000156906 -0.000120540 0.000077516 0.000028846 -0.000062258 -0.000016420 -0.000050018 0.000045419 0.000085837 -0.000079808 0.000017191 0.000036901 -0.000039436 0.000035545 -0.000031809 0.000069663 0.000043816 -0.000039813 0.000033212 -0.000028937 -0.000053890 0.000002919 0.000005516 0.000013156 -0.000016185 -0.000031606 0.000000879 0.000034956 -0.000004493 0.000014135 -0.000163619 0.000058209 -0.000080885 0.000007534 0.000004174 -0.000009046 -0.000003567 -0.000008234 -0.000017538 0.000027336 -0.000017420 -0.000014528 0.000008224 0.000006093 0.000020082 0.000005565 0.000021002 0.000002378 -0.000015096 0.000003308 -0.000030309 -0.000022122 0.000022326 0.000025182 -0.000009325 -0.000005383 0.000006808 -0.000008410 0.000002771 0.000008399 -0.000013342 0.000021559 0.000015733 -0.000016506 -0.000006070 -0.000008663 -0.000009100 -0.000017106 -0.000027739 0.000019175 -0.000014927 -0.000034205 -0.000002003 0.000004949 0.000021499 0.000002650 0.000012658 0.000026574 -0.000002388 0.000016835 0.000010322 -0.000006603 0.000027131 0.000014389 0.000030717 -0.000023166 -0.000006678 -0.000012448 -0.000031760 0.000015217 0.000042274 0.000023399 -0.000023485 136.1064 AuxInfo=1/0/N:10,8,7,5,6,4,9,11,3,2,1/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3;s5s7;s2;s3;s1s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000227419 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:10,8,7,5,6,4,9,11,3,2,1/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3;s5s7;s2;s3;s1s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18341.inp" -scrdir="/scratch/" chk=000227419-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 000227419 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 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000152 0.000050 0.026428 0.004912 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.298391e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 658.5404826685 150 344 150 44 44 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 31 31 31 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 0 136.1064 AuxInfo=1/0/N:10,8,7,5,6,4,9,11,3,2,1/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3;s5s7;s2;s3;s1s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.902568 0.000000 6.786183 3.486537 0.000000 4.444350 1.558336 2.609001 0.000000 5.061413 1.557248 3.285333 2.611057 0.000000 5.992713 2.643317 1.555349 1.550730 3.014272 0.000000 6.914971 3.466568 1.551287 3.269765 2.593872 2.605927 0.000000 5.771728 2.637962 2.636608 3.039280 1.552282 3.128416 1.548953 0.000000 2.505576 1.555305 4.642788 2.560884 2.560461 3.965569 4.545084 3.377552 0.000000 8.262467 4.903898 1.547682 3.941252 4.628703 2.550469 2.536008 3.966338 6.152650 0.000000 1.474366 2.596711 5.540467 3.070664 3.955659 4.604507 5.777160 4.790286 1.539849 6.975669 0.000000 4.153651 1.113095 4.166828 2.169616 2.156741 3.042691 4.209394 3.522854 2.164561 5.422052 2.803426 0.000000 6.515949 3.763303 1.112485 2.721211 3.765040 2.156079 2.165071 2.916679 4.611448 2.165895 5.400478 4.607158 0.000000 4.276991 2.187379 2.664871 1.110611 3.066835 2.171054 3.341765 3.038969 2.637755 4.066387 3.119795 3.057817 2.317852 0.000000 4.247394 2.173525 3.488541 1.108086 3.516196 2.179932 4.330372 4.130206 2.901464 4.628218 2.839273 2.360583 3.550435 1.768612 0.000000 5.934372 2.190631 3.324260 3.028447 1.108904 2.968400 2.638620 2.166472 3.473848 4.403589 4.725394 2.342879 4.083154 3.722208 3.842635 0.000000 4.956193 2.169823 4.352890 3.526077 1.109139 4.107230 3.482085 2.190088 2.614594 5.687869 4.077199 2.576360 4.764298 3.902469 4.325172 1.768410 0.000000 6.425340 2.761010 2.195469 2.200670 2.897846 1.110092 2.812576 3.339912 4.274496 2.883530 4.989000 2.824486 3.081467 3.077692 2.707550 2.460245 3.936750 0.000000 6.468903 3.519364 2.163797 2.173783 4.098847 1.109009 3.522881 4.191681 4.729798 2.631718 5.081182 3.783137 2.542149 2.661867 2.325516 4.015422 5.177247 1.772084 0.000000 7.649932 4.456132 2.167112 4.202698 3.527802 3.535730 1.109697 2.180018 5.363997 2.748946 6.617164 5.271754 2.446136 4.059376 5.263968 3.643830 4.274258 3.840297 4.318416 0.000000 7.541530 3.822663 2.176733 3.804278 2.764341 2.927083 1.111449 2.170630 5.080680 2.709793 6.333651 4.322402 3.076877 4.142215 4.789347 2.359372 3.583238 2.702865 3.822893 1.775330 0.000000 6.390114 3.515087 3.546637 4.124136 2.176286 4.182196 2.162429 1.108269 4.058736 4.696623 5.558840 4.315448 3.824589 4.096409 5.200597 2.660848 2.339600 4.271940 5.248574 2.401926 2.526676 0.000000 5.212648 2.751372 2.866500 2.954379 2.201102 3.377086 2.194404 1.109217 3.064343 4.304752 4.380758 3.812889 2.711827 2.566900 4.003272 3.072327 2.717696 3.887582 4.329300 2.574220 3.096615 1.769986 0.000000 2.747655 2.197156 4.511250 2.837745 2.830914 4.170388 4.346249 3.117185 1.108511 6.056387 2.167297 3.091679 4.263508 2.479977 3.365619 3.890519 2.912969 4.675862 4.945142 4.981838 5.071214 3.733117 2.477532 0.000000 2.719044 2.181901 5.418857 3.516164 2.729990 4.792732 5.059090 3.721464 1.112041 6.916440 2.165427 2.496086 5.491833 3.693202 3.871550 3.590112 2.319557 4.914775 5.638901 5.860798 5.460758 4.149963 3.565827 1.781826 0.000000 8.471635 5.370236 2.205286 4.160271 5.376983 2.804912 3.509274 4.820632 6.569107 1.106143 7.178655 5.837002 2.500719 4.239723 4.626928 5.196901 6.471158 3.280986 2.428245 3.737779 3.760820 5.647317 5.009365 6.492281 7.435899 0.000000 8.934424 5.657513 2.206400 4.784871 5.190449 3.524037 2.748176 4.243205 6.805972 1.106352 7.727892 6.280511 2.541178 4.739940 5.559867 5.026936 6.178306 3.881483 3.679317 2.498550 2.976097 4.783585 4.533768 6.565605 7.532679 1.788934 0.000000 8.713654 5.097726 2.198664 4.320194 4.703488 2.810305 2.837195 4.271943 6.496577 1.107534 7.357857 5.427429 3.096492 4.690971 4.961091 4.219513 5.730763 2.701259 2.932443 3.192937 2.554633 4.922464 4.842886 6.553115 7.159191 1.787842 1.786814 0.000000 2.040610 2.923852 5.243237 2.802191 4.364333 4.311231 5.744461 4.972274 2.197296 6.606806 1.101681 3.260857 4.959762 2.650960 2.389149 5.112132 4.715258 4.886783 4.595133 6.536544 6.399896 5.860103 4.448753 2.502185 3.094134 6.662257 7.365891 7.095422 0.000000 2.137793 2.805284 5.929968 3.359360 4.220640 4.773327 6.211231 5.313013 2.185913 7.277348 1.113157 2.553462 5.957944 3.726827 2.905004 4.780182 4.328355 4.958134 5.181812 7.153772 6.607618 6.094079 5.101065 3.093266 2.552806 7.452260 8.128146 7.518977 1.795367 0.000000 0.991037 4.106016 7.230223 4.945498 5.080627 6.460439 7.170701 5.900398 2.659775 8.734442 2.021426 4.263825 7.051595 4.880677 4.848980 5.937177 4.763806 6.769982 7.045019 7.913991 7.717400 6.385069 5.436531 2.995850 2.447325 9.041860 9.389474 9.112756 2.872230 2.443105 0.000000 C10H20O 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 0 136.1064 AuxInfo=1/0/N:10,8,7,5,6,4,9,11,3,2,1/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3;s5s7;s2;s3;s1s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1803448 0.4918752 0.4391948 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= 5671 NPrTT= 27786 LenC2= 5396 LenP2D= 18539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.07D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.323574053144 -467.399915166670 -0.076341113526 -467.625215309439 -0.225300142769 -467.628003285125 -0.002787975686 -467.631626745673 -0.003623460548 -467.631744981447 -0.000118235774 -467.631754597087 -0.000009615640 -467.631860253270 -0.000105656183 -467.631860790099 -0.000000536829 -467.631860784346 0.000000005753 -467.631860826159 -0.000000041813 -467.631860827422 -0.000000001263 -467.631860827595 -0.000000000173 -467.631860827592 0.000000000003 -467.631860827600 -0.000000000008 -467.631860828 15 4.650558259484e+02 -2.404044175054e+03 8.128160056092e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943043. IVT= 88168 IEndB= 88168 NGot= 402653184 MDV= 338431542 LenX= 338431542 LenY= 338408601 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= 11325 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65863820. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.86D-15 1.04D-09 XBig12= 9.51D+01 1.78D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.86D-15 1.04D-09 XBig12= 3.87D+00 4.18D-01. 93 vectors produced by pass 2 Test12= 4.86D-15 1.04D-09 XBig12= 1.00D-02 1.02D-02. 93 vectors produced by pass 3 Test12= 4.86D-15 1.04D-09 XBig12= 1.50D-06 1.68D-04. 35 vectors produced by pass 4 Test12= 4.86D-15 1.04D-09 XBig12= 5.48D-11 8.68D-07. 3 vectors produced by pass 5 Test12= 4.86D-15 1.04D-09 XBig12= 2.26D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 410 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.610 -3.089 104.778 -0.792 -0.248 91.512 173.228 -2.877 165.738 3.219 1.961 164.207 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1225.900S Sun Jan 7 21:31:26 2018 -18.75099 -9.93520 -9.89941 -9.89415 -9.89058 -9.88603 -9.88593 -9.88571 -9.88444 -9.88374 -9.87675 -0.91583 -0.74931 -0.71380 -0.68108 -0.65602 -0.61559 -0.57596 -0.55859 -0.53826 -0.49283 -0.47649 -0.44369 -0.42052 -0.40503 -0.39543 -0.38647 -0.38378 -0.35381 -0.34890 -0.34715 -0.33387 -0.32688 -0.32297 -0.31010 -0.30365 -0.28588 -0.27218 -0.27020 -0.26453 -0.25703 -0.25514 -0.25263 -0.20983 0.04548 0.07806 0.08495 0.09295 0.09910 0.10585 0.10624 0.11565 0.12807 0.13446 0.14214 0.14405 0.14985 0.15480 0.16288 0.17436 0.17578 0.17913 0.18476 0.19118 0.19701 0.20146 0.20723 0.21582 0.21906 0.22787 0.24891 0.25559 0.26658 0.27178 0.27932 0.28548 0.29999 0.30340 0.32032 0.32701 0.33958 0.34306 0.35384 0.36055 0.36335 0.36843 0.37318 0.40163 0.41135 0.43494 0.43986 0.45315 0.46271 0.47632 0.48502 0.49510 0.50396 0.50896 0.54917 0.55654 0.57627 0.63779 0.64128 0.68923 0.70417 0.74265 0.79518 0.79883 0.84729 0.85875 0.88380 0.92546 0.95207 0.95986 0.97899 0.99108 1.00712 1.02892 1.04193 1.06297 1.06724 1.07660 1.08098 1.11727 1.13659 1.15652 1.15963 1.16740 1.19624 1.20282 1.20695 1.25608 1.28164 1.34658 1.35439 1.44086 1.48789 1.55472 1.66685 22.45064 22.51910 22.57847 22.60167 22.64144 22.65728 22.67274 22.69802 22.70155 22.72085 41.49823 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 O 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 -0.438582 -0.006597 -0.016986 -0.463319 -0.419210 -0.398564 -0.414353 -0.392105 -0.468690 -0.742976 -0.336721 0.191165 0.190642 0.195232 0.209672 0.193279 0.188034 0.191001 0.185671 0.195805 0.185590 0.189403 0.196961 0.225236 0.182603 0.213242 0.212943 0.209517 0.236058 0.178962 0.327086 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.111496 0.184568 0.173656 -0.058415 -0.037897 -0.021892 -0.032958 -0.005740 -0.060851 -0.107274 0.078300 0.00000 4.71647402e-01 4.36857170e-01 5.79308481e-01 1.29610292e+02 -3.08881340e+00 1.04778274e+02 -7.91503653e-01 -2.47829062e-01 9.15124790e+01 -23.9829 -13.2233 -0.0007 -0.0002 0.0004 18.6034 50.3130 93.9232 96.1616 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 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 49.8050 93.8328 96.0150 119.3397 167.6355 208.5388 226.6367 265.2822 281.0581 283.6395 311.9956 324.1116 376.3114 389.8555 436.0798 471.1362 526.8682 551.0556 712.4373 776.7554 804.0476 820.0399 824.4483 896.8080 908.8857 928.3405 954.3974 955.6583 972.1573 1018.5603 1035.1351 1044.6119 1056.2068 1065.7446 1079.8602 1103.2705 1123.6214 1141.1219 1163.4896 1197.9710 1202.9490 1227.7494 1251.0325 1254.5191 1277.6391 1285.1644 1290.8199 1313.7774 1317.3385 1327.0696 1332.9852 1341.0419 1343.9373 1350.5668 1362.3537 1367.6878 1386.7415 1388.8158 1457.2245 1459.3494 1462.3490 1465.0960 1475.5038 1478.9176 1479.3735 1482.0879 1483.6302 2935.4470 2937.5399 2939.5300 2947.4199 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