Gaussian 09 GINC-KIMIK2020 CBGUSER 000187695 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 247.15256099999988 0 1 AuxInfo=1/0/N:15,16,9,10,11,12,8,13,14,6,7,4,5,3,1,2/E:(1,2)(3,4,5)(12,13)/CRV:9.3,10.1,11.1,15.4/rA:37P4SiOOOO1O1CCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;s2;s2;s2;s2;s3s8;s1;s3s6s13;s4;s5;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23338.inp" -scrdir="/scratch/" chk=000187695.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187695 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 31 28 16 16 16 16 16 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 30.9737634 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 2 3 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 15 16 16 16 4 5 7 13 8 9 10 11 12 14 15 16 14 12 17 18 19 20 21 22 23 24 25 26 27 28 29 14 30 31 32 33 34 35 36 37 1.6457 1.666 1.4718 1.8806 1.888 1.8672 1.8672 1.8666 1.4815 1.3629 1.4473 1.4457 1.2144 1.5062 1.1175 1.1179 1.1003 1.1005 1.1004 1.1006 1.1006 1.0991 1.0994 1.1009 1.1003 1.1066 1.1047 1.4837 1.1136 1.1169 1.096 1.1032 1.1 1.0973 1.0997 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 8 8 8 9 9 10 12 1 1 2 2 2 12 12 17 2 2 2 19 19 20 2 2 2 22 22 23 2 2 2 25 25 26 3 3 3 8 8 28 1 1 1 14 14 30 3 3 6 4 4 4 32 32 33 5 5 5 35 35 36 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 7 13 7 13 13 9 10 11 10 11 11 14 15 16 12 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 8 28 29 28 29 29 14 30 31 30 31 31 6 13 13 32 33 34 33 34 34 35 36 37 36 37 37 103.6631 111.4416 109.0992 116.4964 96.2672 118.1243 107.4709 109.731 109.6538 109.9772 110.1233 109.8497 118.4809 116.8352 114.2952 116.0222 107.0175 107.0296 110.5043 110.3621 105.292 111.4105 111.3536 110.88 107.6763 107.6791 107.6626 110.7243 111.0387 111.728 107.685 107.6897 107.8037 111.5972 110.9456 110.9403 107.6977 107.7434 107.7475 108.4478 99.4481 107.8275 114.5715 113.9886 111.3003 111.7996 109.188 107.7042 110.9133 111.1704 105.8352 122.7257 109.7923 127.4542 112.3267 109.7617 102.3608 112.1581 110.1996 109.5872 109.8129 112.1202 102.8606 111.3088 110.3268 110.108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 13 4 7 13 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 14 14 14 12 12 1 1 1 1 1 1 2 2 2 17 17 17 18 18 18 1 1 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 4 4 4 5 5 5 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 14 14 15 15 15 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 16 16 16 14 30 31 14 30 31 14 30 31 12 17 18 12 17 18 12 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 8 28 29 6 13 32 33 34 35 36 37 3 28 29 3 28 29 3 28 29 3 6 3 6 3 6 -46.7205 -172.7884 54.9956 -88.2366 34.5515 160.3279 36.3483 -86.7618 158.7581 143.1765 20.0663 -94.4137 -92.2397 144.6502 30.1701 178.5026 54.6494 -57.8212 -61.9335 174.2133 61.7427 58.8065 -65.0467 -177.5173 -60.6453 59.5855 179.4408 179.948 -59.8212 60.0341 58.7511 178.9819 -61.1628 -176.6204 -57.0477 63.3458 -58.6025 60.9703 -178.6363 62.7582 -177.6691 -57.2756 -63.6845 56.4222 176.1545 178.2565 -61.6368 58.0955 56.9835 177.0902 -63.1775 81.0428 -158.9642 -42.8385 7.186 -174.6009 47.1825 -78.3233 165.3553 77.2096 -47.0809 -165.3397 168.7056 58.6579 -71.1825 -69.2696 -179.3173 50.8423 46.7796 -63.2682 166.8914 95.5518 -86.3419 -142.3221 35.7842 -24.8544 153.252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 51757 LenC2= 9241 LenP2D= 28008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.08D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00315 0.00562 0.00633 0.00922 0.00960 0.01080 0.01186 0.01202 0.01210 0.02195 0.02315 0.02823 0.03784 0.04074 0.04645 0.05053 0.05181 0.05337 0.05363 0.05572 0.05642 0.05738 0.05998 0.06005 0.06075 0.06084 0.06109 0.06114 0.06965 0.08794 0.09396 0.09730 0.10065 0.10175 0.10662 0.10789 0.11954 0.12413 0.12780 0.13376 0.13736 0.14621 0.14860 0.15580 0.15794 0.15900 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16029 0.16490 0.16953 0.17849 0.20242 0.20951 0.21009 0.21213 0.21468 0.21492 0.21794 0.22615 0.23174 0.24095 0.24809 0.25038 0.25658 0.26452 0.31752 0.31825 0.31878 0.32110 0.32230 0.32978 0.33190 0.33400 0.33575 0.33604 0.33616 0.33622 0.33637 0.33649 0.33656 0.33711 0.33740 0.33750 0.33780 0.33856 0.33995 0.34114 0.34306 0.35476 0.36901 0.38943 0.41237 0.42392 0.53617 0.63334 0.98347 RFO step: Lambda=-1.04402582D-07. 1 2 3 0.00183951 0.00000263 0.00000000 0.00000241 0.00000005 0.00000005 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 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 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 3.27894 3.30183 2.99741 3.57395 3.65653 3.61538 3.62209 3.62135 2.85608 2.61292 2.80766 2.80077 2.37293 2.88614 2.09165 2.09245 2.08921 2.08917 2.08966 2.08986 2.08972 2.09006 2.09018 2.08948 2.08987 2.08209 2.08765 2.86414 2.07935 2.07985 2.08861 2.08695 2.07912 2.08770 2.08727 2.07914 1.84598 1.93995 1.87055 2.01862 1.68876 2.07312 1.88012 1.91048 1.91520 1.92097 1.92134 1.91541 2.03561 2.09598 2.05608 1.98662 1.88751 1.89022 1.91521 1.91020 1.87038 1.93825 1.93959 1.93603 1.88172 1.88288 1.88301 1.93142 1.93879 1.95074 1.87997 1.87629 1.88379 1.95058 1.93846 1.93117 1.88124 1.87798 1.88165 1.93369 1.78846 1.88031 1.96713 1.95658 1.92884 1.97055 1.85224 1.84589 1.91886 1.94333 1.92998 2.17634 1.92833 2.17846 1.93566 1.92543 1.82251 1.93689 1.92123 1.91900 1.93019 1.93066 1.83338 1.91608 1.92332 1.92900 -0.82435 -3.02828 0.96340 -1.60990 0.54517 2.75298 0.80509 -1.29809 2.93427 2.70481 0.60163 -1.44919 -1.41006 2.76995 0.71913 3.13097 0.99786 -1.02355 -1.06369 3.08639 1.06498 1.03930 -1.09381 -3.11522 -1.05536 1.03930 3.13409 -3.13722 -1.04256 1.05223 1.03243 3.12708 -1.06131 -3.07443 -0.98704 1.11814 -1.01118 1.07620 -3.10180 1.10590 -3.08990 -0.98472 -1.11356 0.98804 3.07715 3.10330 -1.07829 1.01082 0.98644 3.08803 -1.10604 1.44570 -2.73512 -0.70030 0.10314 -3.02755 0.91238 -1.24086 2.98119 1.35317 -0.77348 -2.85524 3.04633 1.05384 -1.13566 -1.11909 -3.11158 0.98210 0.92874 -1.06375 3.02994 1.56763 -1.56305 -2.65088 0.50163 -0.50577 2.64674 -0.00007 -0.00003 0.00015 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00007 -0.00005 -0.00008 -0.00001 0.00001 0.00000 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 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00015 -0.00013 0.00034 0.00006 -0.00009 0.00003 -0.00006 0.00000 -0.00017 0.00005 -0.00028 -0.00023 -0.00007 0.00003 -0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 0.00000 0.00001 -0.00009 0.00001 -0.00004 0.00000 0.00003 -0.00002 -0.00001 0.00003 0.00001 -0.00003 -0.00008 0.00008 0.00022 -0.00001 -0.00016 -0.00009 0.00006 -0.00002 0.00001 -0.00003 0.00007 -0.00003 0.00018 0.00022 0.00009 0.00005 -0.00013 -0.00005 0.00001 0.00003 -0.00011 -0.00004 -0.00002 0.00008 0.00005 0.00006 -0.00010 -0.00008 -0.00001 0.00006 0.00007 0.00006 -0.00010 -0.00013 0.00002 0.00008 0.00008 0.00008 -0.00010 -0.00012 0.00001 0.00014 0.00001 0.00005 -0.00020 0.00008 0.00004 -0.00019 0.00013 0.00015 -0.00002 0.00005 -0.00003 0.00012 0.00027 -0.00005 -0.00014 -0.00005 -0.00016 -0.00001 0.00012 0.00008 -0.00001 -0.00004 -0.00014 -0.00010 -0.00030 -0.00009 -0.00008 -0.00006 -0.00016 -0.00059 -0.00029 -0.00052 -0.00060 -0.00030 -0.00053 -0.00042 -0.00013 -0.00036 0.00033 0.00030 0.00030 0.00032 0.00029 0.00029 0.00043 0.00040 0.00040 0.00025 0.00025 0.00029 0.00023 0.00023 0.00026 0.00016 0.00015 0.00019 0.00064 0.00060 0.00062 0.00056 0.00053 0.00055 0.00058 0.00054 0.00056 0.00006 -0.00001 0.00001 0.00020 0.00014 0.00015 0.00016 0.00010 0.00012 0.00047 0.00052 0.00052 -0.00024 0.00001 0.00184 0.00173 0.00181 0.00192 0.00185 0.00191 -0.00093 -0.00080 -0.00098 -0.00083 -0.00071 -0.00089 -0.00082 -0.00070 -0.00087 -0.00043 -0.00019 -0.00058 -0.00034 -0.00044 -0.00019 -0.00010 -0.00007 0.00004 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00008 -0.00003 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00005 -0.00001 0.00004 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00002 0.00009 0.00000 0.00004 -0.00015 0.00007 -0.00003 -0.00005 -0.00002 0.00004 0.00000 0.00000 0.00003 0.00014 0.00004 0.00004 0.00004 0.00005 -0.00001 0.00002 -0.00006 -0.00005 -0.00002 -0.00002 0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00002 0.00003 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 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0.00044 0.00038 0.00046 0.00129 0.00123 0.00127 0.00115 0.00108 0.00113 0.00118 0.00112 0.00116 0.00017 0.00009 0.00009 0.00035 0.00027 0.00028 0.00030 0.00022 0.00022 -0.00012 -0.00002 0.00010 -0.00005 0.00013 0.00292 0.00280 0.00295 0.00413 0.00413 0.00413 -0.00097 -0.00106 -0.00114 -0.00077 -0.00086 -0.00094 -0.00084 -0.00093 -0.00100 -0.00036 -0.00018 -0.00047 -0.00029 -0.00024 -0.00006 3.27870 3.30163 2.99780 3.57405 3.65642 3.61541 3.62203 3.62135 2.85595 2.61295 2.80730 2.80051 2.37284 2.88614 2.09167 2.09247 2.08919 2.08915 2.08964 2.08984 2.08970 2.09003 2.09015 2.08946 2.08983 2.08212 2.08764 2.86410 2.07935 2.07985 2.08859 2.08699 2.07913 2.08769 2.08730 2.07916 1.84605 1.93987 1.87068 2.01869 1.68881 2.07294 1.87997 1.91053 1.91522 1.92097 1.92131 1.91552 2.03571 2.09620 2.05634 1.98676 1.88761 1.89008 1.91518 1.91015 1.87036 1.93812 1.93953 1.93605 1.88178 1.88292 1.88309 1.93131 1.93873 1.95076 1.88000 1.87635 1.88385 1.95050 1.93830 1.93120 1.88130 1.87807 1.88171 1.93345 1.78860 1.88036 1.96725 1.95650 1.92887 1.97029 1.85231 1.84584 1.91880 1.94349 1.93011 2.17632 1.92841 2.17840 1.93571 1.92576 1.82254 1.93677 1.92123 1.91872 1.93008 1.93078 1.83362 1.91608 1.92326 1.92883 -0.82427 -3.02827 0.96362 -1.60982 0.54523 2.75289 0.80448 -1.29852 2.93367 2.70433 0.60132 -1.44967 -1.41052 2.76966 0.71868 3.13176 0.99854 -1.02283 -1.06295 3.08701 1.06564 1.04020 -1.09302 -3.11439 -1.05483 1.03977 3.13463 -3.13666 -1.04207 1.05280 1.03287 3.12746 -1.06085 -3.07313 -0.98581 1.11942 -1.01004 1.07728 -3.10067 1.10708 -3.08878 -0.98355 -1.11339 0.98812 3.07724 3.10366 -1.07802 1.01110 0.98674 3.08825 -1.10582 1.44557 -2.73514 -0.70021 0.10309 -3.02742 0.91529 -1.23806 2.98415 1.35730 -0.76935 -2.85110 3.04536 1.05278 -1.13680 -1.11987 -3.11244 0.98116 0.92790 -1.06468 3.02893 1.56727 -1.56323 -2.65135 0.50133 -0.50601 2.64668 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000018 0.009247 0.001840 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.537346e-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 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 2 3 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 15 16 16 16 4 5 7 13 8 9 10 11 12 14 15 16 14 12 17 18 19 20 21 22 23 24 25 26 27 28 29 14 30 31 32 33 34 35 36 37 1.7351 1.7473 1.5862 1.8913 1.935 1.9132 1.9167 1.9163 1.5114 1.3827 1.4858 1.4821 1.2557 1.5273 1.1069 1.1073 1.1056 1.1055 1.1058 1.1059 1.1058 1.106 1.1061 1.1057 1.1059 1.1018 1.1047 1.5156 1.1003 1.1006 1.1052 1.1044 1.1002 1.1048 1.1045 1.1002 -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 = -0.0001|-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 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 4 4 4 5 5 7 8 8 8 9 9 10 12 1 1 2 2 2 12 12 17 2 2 2 19 19 20 2 2 2 22 22 23 2 2 2 25 25 26 3 3 3 8 8 28 1 1 1 14 14 30 3 3 6 4 4 4 32 32 33 5 5 5 35 35 36 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 7 13 7 13 13 9 10 11 10 11 11 14 15 16 12 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 8 28 29 28 29 29 14 30 31 30 31 31 6 13 13 32 33 34 33 34 34 35 36 37 36 37 37 105.7671 111.1511 107.1747 115.6584 96.7586 118.7811 107.7228 109.4626 109.733 110.0632 110.0845 109.745 116.6317 120.0907 117.8047 113.8252 108.1462 108.3017 109.7335 109.4466 107.1647 111.0533 111.1305 110.9261 107.8148 107.8811 107.8884 110.6623 111.0845 111.7691 107.7141 107.5035 107.9332 111.7603 111.0654 110.6477 107.787 107.6005 107.8104 110.7924 102.4715 107.7337 112.7081 112.1039 110.5143 112.9042 106.1254 105.7615 109.9427 111.3446 110.5796 124.6953 110.4852 124.8163 110.9053 110.3192 104.4222 110.9755 110.0786 109.9508 110.5919 110.6186 105.0452 109.7834 110.1983 110.5234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 13 4 7 13 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 14 14 14 12 12 1 1 1 1 1 1 2 2 2 17 17 17 18 18 18 1 1 30 30 31 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 13 13 13 13 13 4 4 4 5 5 5 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 14 14 15 15 15 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 15 15 15 16 16 16 14 30 31 14 30 31 14 30 31 12 17 18 12 17 18 12 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 8 28 29 6 13 32 33 34 35 36 37 3 28 29 3 28 29 3 28 29 3 6 3 6 3 -47.2319 -173.5078 55.199 -92.2402 31.2357 157.7342 46.1283 -74.3751 168.1214 154.9745 34.471 -83.0324 -80.7902 158.7063 41.2029 179.3912 57.1731 -58.6449 -60.945 176.8369 61.0189 59.5473 -62.6708 -178.4888 -60.4674 59.5474 179.5702 -179.7493 -59.7345 60.2883 59.1537 179.1685 -60.8087 -176.1516 -56.5532 64.0649 -57.9366 61.6618 -177.7201 63.3635 -177.0381 -56.42 -63.8021 56.6104 176.3076 177.8061 -61.7814 57.9157 56.5188 176.9313 -63.3716 82.8324 -156.7107 -40.1245 5.9097 -173.466 52.2753 -71.096 170.8099 77.531 -44.3173 -163.593 174.542 60.3806 -65.0687 -64.1192 -178.2806 56.2701 53.2131 -60.9483 173.6025 89.8186 -89.5561 -151.8842 28.7411 -28.9783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.15256099999988 AuxInfo=1/0/N:15,16,9,10,11,12,8,13,14,6,7,4,5,3,1,2/E:(1,2)(3,4,5)(12,13)/CRV:9.3,10.1,11.1,15.4/rA:37P4SiOOOO1O1CCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;s2;s2;s2;s2;s3s8;s1;s3s6s13;s4;s5;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.589470 0.000000 3.480692 4.169902 0.000000 1.645744 6.163899 3.961690 0.000000 1.666025 8.167370 4.804122 2.603733 0.000000 3.506201 4.877672 2.263082 3.294711 4.433251 0.000000 1.471817 6.607893 3.862753 2.577912 2.670175 4.565349 0.000000 4.751698 1.887966 2.423982 4.485778 6.314044 3.261183 4.882685 0.000000 7.044265 1.867203 5.435406 6.325457 8.632003 5.892257 6.923112 3.027796 0.000000 7.537885 1.867191 4.808270 7.443068 9.150135 6.126669 7.302173 3.071004 3.058610 0.000000 7.594781 1.866565 4.958079 7.034986 9.028512 5.074604 7.910398 3.069035 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1S|2S|36 H 1S|2S|37 H 1S|2S 0.74222 1.22735 0.95332 1.02751 1.02774 0.21574 1.83018 1.83197 1.83350 0.16570 0.16462 0.16462 0.56235 0.59958 0.59577 0.24292 0.30836 0.15878 0.74952 1.22059 0.89579 1.08539 0.79782 0.26079 1.97525 1.97627 1.97614 0.01025 0.00950 0.00975 0.43689 0.45363 0.44750 0.14040 0.12425 0.13023 1.13237 0.85928 0.95165 0.87775 0.99166 1.23348 1.21113 0.13197 0.45595 0.38423 1.13232 0.85943 0.93047 0.95213 1.23251 1.20129 1.01737 0.46829 0.46344 0.23670 1.13233 0.85944 0.92986 0.95208 1.04751 1.17279 1.22691 0.31690 0.43118 0.46355 1.13243 0.85924 0.97012 0.84257 1.30603 1.03522 1.07451 0.43487 0.37545 0.19373 1.13252 0.85915 0.95668 0.99456 1.14473 1.18468 1.07347 0.43932 0.45731 0.36513 1.17415 0.81433 0.69817 0.78203 0.95788 0.85185 0.92247 0.25879 0.08349 0.24654 1.17412 0.81442 0.70416 0.82427 0.91011 0.95515 0.91072 0.22710 0.27416 0.22843 1.17412 0.81442 0.70379 0.82353 0.92994 0.91624 0.93036 0.25529 0.23475 0.24998 1.17412 0.81442 0.70385 0.82380 0.90964 0.91677 0.95037 0.23163 0.23652 0.27159 1.17444 0.81411 0.74851 0.62999 0.72253 0.93901 0.91906 0.06696 0.11255 0.16761 1.17412 0.81415 0.70309 0.84393 0.92446 0.88646 0.93104 0.18450 0.19067 0.21005 1.17451 0.81398 0.80311 0.19595 0.85745 0.75059 0.88469 0.01794 0.14145 0.04627 1.17430 0.81432 0.74597 0.69461 0.91328 0.99168 0.75206 0.15946 0.21660 0.08096 1.17432 0.81437 0.74806 0.66874 0.90884 0.84277 0.89779 0.17379 0.11958 0.15450 0.50114 0.23860 0.49905 0.24872 0.50454 0.25675 0.50427 0.25497 0.50455 0.26094 0.50445 0.25582 0.50426 0.25524 0.50591 0.26115 0.50570 0.25964 0.50412 0.25551 0.50471 0.25679 0.51438 0.25498 0.51047 0.25291 0.49261 0.21249 0.49229 0.20095 0.51365 0.24827 0.50655 0.21143 0.51328 0.24821 0.51592 0.25328 0.51001 0.23252 0.51329 0.24916 0.7050 1.1016 -1.6041 2.0697 -92.2674 -112.4111 -122.0517 -5.0531 4.7758 6.0848 16.6427 -3.5010 -13.1416 -5.0531 4.7758 6.0848 159.5692 88.3380 -168.6693 53.8617 -7.1427 -24.1961 57.1587 27.6444 -51.5681 -3.1321 -6384.2395 -1093.7231 -1702.3813 177.0225 -673.2106 254.4147 158.7478 -863.0883 196.0599 -1245.8671 -1290.3363 -449.3537 -13.4456 -280.3403 82.4070 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 0 247.15256099999988 AuxInfo=1/0/N:15,16,9,10,11,12,8,13,14,6,7,4,5,3,1,2/E:(1,2)(3,4,5)(12,13)/CRV:9.3,10.1,11.1,15.4/rA:37P4SiOOOO1O1CCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;s2;s2;s2;s2;s3s8;s1;s3s6s13;s4;s5;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.744437 0.000000 3.490262 4.266749 0.000000 1.735142 6.415369 4.096840 0.000000 1.747252 8.437151 4.901958 2.776908 0.000000 3.589260 4.905276 2.337782 3.393771 4.693712 0.000000 1.586161 6.637317 3.793940 2.740945 2.822919 4.638533 0.000000 4.840060 1.934950 2.501126 4.691940 6.526355 3.358748 4.811401 0.000000 7.313726 1.913175 5.603930 6.693929 9.029170 6.034452 7.038922 3.107744 0.000000 7.780335 1.916729 4.931275 7.799631 9.465185 6.183552 7.433441 3.144732 3.138486 0.000000 7.635772 1.916337 5.012996 7.129772 9.199144 4.957938 7.877621 3.149652 3.138571 3.134964 0.000000 4.746822 2.909317 1.511371 4.967559 6.270504 2.795817 4.932053 1.527281 4.493181 3.597917 3.589456 0.000000 1.891254 6.339259 2.382400 2.919859 2.721676 2.459098 2.996894 4.448637 7.367507 7.248266 6.936417 3.789945 0.000000 2.846961 4.998856 1.382698 3.232693 4.070445 1.255698 3.713405 3.205098 6.174696 6.007416 5.445660 2.463654 1.515635 0.000000 2.793426 7.074736 4.803596 1.485751 3.205534 3.355326 4.115450 5.465376 7.421658 8.605023 7.420996 5.598457 3.390970 3.631016 0.000000 2.768647 9.465575 6.125349 3.625852 1.482103 6.088801 3.213361 7.578651 9.863955 10.452752 10.382411 7.475806 4.109131 5.433766 4.171286 0.000000 4.433452 2.510616 2.781764 3.935431 6.082429 2.862211 4.631892 1.106852 3.246626 4.084686 3.344174 2.167780 4.214909 2.989326 4.578287 7.142912 0.000000 4.583057 2.513103 2.690056 4.615008 6.316734 3.991023 4.207200 1.107277 3.262053 3.326270 4.090617 2.164415 4.502189 3.545028 5.644289 7.210523 1.781734 0.000000 7.050603 2.530250 5.729065 6.191749 8.708407 5.762937 6.923693 3.315591 1.105560 4.102373 3.348284 4.747434 7.219338 6.056815 6.793797 9.531361 3.070861 3.570967 0.000000 7.132260 2.531287 5.683912 6.628008 8.861567 6.398109 6.629485 3.308801 1.105541 3.354088 4.102911 4.748244 7.385696 6.347127 7.540623 9.566632 3.539509 3.079573 1.786716 0.000000 8.416549 2.528688 6.576772 7.771262 10.130128 6.981209 8.132552 4.082235 1.105802 3.355618 3.360231 5.360076 8.420602 7.179336 8.444874 10.967817 4.272183 4.281800 1.787680 1.787747 0.000000 8.827171 2.528399 6.008413 8.752107 10.524166 7.121749 8.471432 4.108356 3.332711 1.105906 3.373236 4.629575 8.317852 7.039474 9.517895 11.502330 4.947413 4.320714 4.351548 3.631443 3.173900 0.000000 7.596275 2.534111 4.980891 7.745341 9.289834 6.519576 7.033522 3.327935 3.370439 1.105830 4.099759 3.869050 7.237830 6.156044 8.711172 10.161429 4.321812 3.132185 4.380845 3.212631 3.686337 1.786084 0.000000 7.843273 2.543528 4.686364 8.019231 9.454888 6.036682 7.592924 3.402178 4.107672 1.106012 3.332481 3.360406 7.064710 5.819599 8.761728 10.521548 4.405253 3.701687 4.979834 4.380825 4.364447 1.783829 1.788660 0.000000 7.697596 2.543095 4.771443 7.364068 9.185487 4.763919 8.029325 3.405746 4.107716 3.333066 1.106076 3.350132 6.741031 5.232791 7.593605 10.449758 3.723620 4.404036 4.375673 4.980531 4.368392 3.660759 4.344393 3.152842 0.000000 7.358625 2.533404 5.106958 6.642038 8.854466 4.564527 7.761232 3.334211 3.371255 4.099511 1.105704 3.854971 6.734174 5.260810 6.765964 10.045118 3.154002 4.335075 3.207378 4.379520 3.694115 4.392770 4.971122 4.343394 1.786948 0.000000 8.695660 2.527844 6.077844 8.140265 10.277441 6.050558 8.876385 4.112097 3.332460 3.373002 1.105909 4.622730 8.038365 6.550245 8.425073 11.436220 4.334882 4.952240 3.623275 4.353686 3.178583 3.239240 4.392337 3.659604 1.784989 1.787079 0.000000 5.436474 3.140675 2.053633 5.880866 6.925621 3.779553 5.418733 2.201303 4.842010 3.185338 3.946771 1.101793 4.424088 3.277253 6.600443 8.081819 3.105998 2.545737 5.312241 5.010706 5.604663 4.238032 3.370260 2.712636 3.579604 4.467355 4.855100 0.000000 5.243466 3.174392 2.126457 5.293449 6.641652 2.483364 5.699826 2.196087 4.849984 4.028293 3.209815 1.104735 4.063450 2.595252 5.640533 7.952640 2.513150 3.099267 4.994047 5.319555 5.625404 4.936652 4.545067 3.682094 2.755562 3.354212 4.271889 1.813144 0.000000 2.437944 7.130343 3.278840 3.203361 2.622180 2.657778 3.814878 5.297509 8.170026 8.132968 7.505457 4.583793 1.100344 2.155356 3.203570 4.097080 4.943218 5.476296 7.931922 8.270970 9.207908 9.180266 8.207159 7.908065 7.255795 7.195216 8.610284 5.265261 4.637057 0.000000 2.432901 6.691634 2.483156 3.822408 3.070301 3.302617 3.092623 4.819776 7.826034 7.326792 7.410361 3.988512 1.100609 2.173202 4.436343 4.299876 4.819608 4.742611 7.815456 7.764496 8.864832 8.422742 7.222112 7.048328 7.134218 7.354379 8.497921 4.363152 4.389693 1.809278 0.000000 2.997662 8.112556 5.475564 2.144974 2.758298 4.098979 4.402422 6.436340 8.498836 9.579162 8.459167 6.438847 3.654871 4.253720 1.105244 3.607826 5.608433 6.561375 7.886296 8.577940 9.532676 10.522726 9.649698 9.684550 8.570147 7.814110 9.478970 7.390237 6.482054 3.228322 4.605943 0.000000 3.134035 6.636383 4.309156 2.136968 3.671284 2.482982 4.543273 5.073244 7.208117 8.164018 6.768126 5.015399 3.077223 3.025160 1.104368 4.873965 4.209498 5.443333 6.622928 7.459785 8.200125 9.069108 8.385155 8.223955 6.830195 6.102562 7.791675 6.039706 4.880892 2.784226 4.173731 1.820732 0.000000 3.669213 7.183219 5.539307 2.057235 4.144001 4.007098 4.783891 5.760809 7.282075 8.843953 7.472705 6.128482 4.408204 4.447531 1.100222 4.901712 4.761884 5.961952 6.524268 7.430322 8.255791 9.681336 8.979273 9.110784 7.777136 6.718236 8.402818 7.175000 6.142334 4.281693 5.458968 1.807481 1.805353 0.000000 3.159245 9.630988 6.645268 3.483608 2.137497 6.376534 3.608478 7.809557 9.841635 10.756977 10.527381 7.887849 4.710320 5.880300 3.928904 1.104765 7.251902 7.453335 9.406494 9.544635 10.932456 11.768555 10.483137 10.920780 10.691901 10.105605 11.551919 8.584554 8.339555 4.674115 5.089175 3.334856 4.814394 4.446532 0.000000 2.895872 9.336034 6.071725 3.990210 2.137657 6.431840 2.764264 7.467985 9.697587 10.172692 10.428446 7.412827 4.331574 5.618337 4.842764 1.104536 7.156043 6.954108 9.460157 9.291512 10.796410 11.222910 9.773344 10.264773 10.518238 10.190570 11.462788 7.910258 8.024900 4.566812 4.327419 4.465368 5.527704 5.548929 1.807355 0.000000 3.652202 10.394096 6.835386 4.557215 2.062454 6.738928 4.185695 8.483891 10.882506 11.344843 11.239654 8.247246 4.670877 6.095113 4.880022 1.100233 8.067286 8.157912 10.555793 10.611486 11.987626 12.410867 11.070101 11.343874 11.236537 10.897232 12.311499 8.819464 8.666141 4.469132 4.756435 4.141840 5.502065 5.648389 1.808416 1.811800 0.000000 0.8023485 0.1590323 0.1578899 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= 208 208 208 208 208 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 51757 LenC2= 9136 LenP2D= 27508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.44D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 208 208 208 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1360.54179145151 -1360.76247912573 -0.220687674216 -1360.91750255823 -0.155023432504 -1359.70412150751 1.213381050728 -1361.14674902294 -1.442627515430 -1361.22077030904 -0.074021286108 -1361.23409479760 -0.013324488555 -1361.23642544134 -0.002330643743 -1361.23653667790 -0.000111236562 -1361.23654592403 -0.000009246123 -1361.23676815555 -0.000222231523 -1361.23676808955 0.000000066000 -1361.23676862845 -0.000000538903 -1361.23676877230 -0.000000143845 -1361.23676881499 -0.000000042692 -1361.23676881822 -0.000000003227 -1361.23676881866 -0.000000000444 -1361.23676881868 -0.000000000015 -1361.23676881867 0.000000000007 -1361.23676882 19 1.357243666508e+03 -6.148244003270e+03 1.961034606436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.77387776e-01 4.33385911e-01 -6.31098999e-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 15 14 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024319523 0.070074593 -0.065633699 0.001189090 -0.000061002 0.000306061 -0.001379821 0.005479291 0.021334797 -0.012739565 -0.020044496 -0.015824139 0.021723904 0.011449942 -0.000259064 0.007487026 -0.008360911 -0.064452680 -0.058779860 -0.042403158 0.106718920 0.006386464 -0.017173037 0.000527978 -0.002201262 -0.011533410 -0.000709097 -0.007605765 0.004107180 0.007938721 -0.000630093 0.004449266 -0.011308160 0.001180471 0.008334179 0.006595438 0.017327816 0.013595493 0.012532919 -0.009280429 0.015633586 0.039626300 -0.002328291 -0.011974002 -0.027056534 0.023702293 -0.001757203 0.005906840 -0.001756984 0.004913805 0.003389737 0.000365507 0.005511762 -0.003525168 0.001989474 -0.002044008 -0.002094721 0.000249123 -0.002031894 0.002688221 -0.003272176 -0.001479392 -0.001180403 -0.003567195 0.000163552 -0.000256375 -0.000434219 -0.000838520 0.003384592 -0.000449947 0.004440385 0.000846056 0.000109168 0.004229984 -0.000839810 0.001771420 -0.000684083 -0.002790747 -0.003012396 0.000054559 -0.002152416 -0.005121924 -0.002401050 -0.006428575 -0.003154615 -0.000964471 -0.001102138 -0.005281819 -0.009337211 -0.000488454 -0.001294789 -0.009449065 -0.006008937 0.004732491 0.001820186 0.000958331 0.003953519 0.000265205 -0.001093154 0.003922379 0.001334943 -0.005343852 0.000935181 -0.006520143 0.000775521 -0.002199172 -0.001479243 0.001716948 0.003145472 -0.005321612 0.003300744 0.106718920 0.018567047 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1361.27293114873 -1361.27294884693 -0.000017698196 -1361.27294768548 0.000001161446 -1361.27294900780 -0.000001322318 -1361.27294902191 -0.000000014108 -1361.27294902884 -0.000000006926 -1361.27294902910 -0.000000000268 -1361.27294902915 -0.000000000045 -1361.27294902918 -0.000000000030 -1361.27294903 9 1.355778270671e+03 -6.063963381989e+03 1.919961492455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 -76.494396 -65.438110 -18.813405 -18.794855 -18.789740 -18.771283 -18.743349 -10.045202 -9.960379 -9.952178 -9.947089 -9.942579 -9.883765 -9.872997 -9.871934 -9.870847 -6.465400 -5.059213 -4.682465 -4.681708 -4.680025 -3.469850 -3.469399 -3.469365 -1.016315 -0.963325 -0.939092 -0.926938 -0.877185 -0.731793 -0.692596 -0.649242 -0.640663 -0.631588 -0.611422 -0.610284 -0.585224 -0.535472 -0.501932 -0.473094 -0.451714 -0.443535 -0.438095 -0.422575 -0.411206 -0.405206 -0.403936 -0.393943 -0.391620 -0.387137 -0.376356 -0.366597 -0.363016 -0.360743 -0.354170 -0.346076 -0.344186 -0.337363 -0.336616 -0.332239 -0.311413 -0.302731 -0.289388 -0.274798 -0.262956 -0.262651 -0.255594 -0.252959 -0.250359 -0.240737 -0.239251 -0.233580 -0.073582 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1.189519 1.206987 1.226511 1.274179 1.348960 1.490297 1.550291 1.663905 1.688232 1.757654 4.654570 4.691747 4.748689 5.005137 5.008868 5.051442 5.611441 6.234820 22.391864 22.484377 22.507563 22.511676 22.592751 22.598100 22.602464 22.612765 22.639616 41.432580 41.478412 41.504283 41.527011 41.537978 142.967718 166.596876 106.132910 92.155309 29.115558 29.118434 29.118042 29.117121 29.118932 15.957515 15.959371 15.959526 15.958970 15.952647 15.956277 15.956336 15.956287 15.956259 15.606645 13.056536 14.673403 14.670769 14.674773 12.093800 12.094044 12.093599 2.486020 2.499465 2.813771 2.678968 2.829320 1.587328 1.562355 1.633963 1.421432 1.662125 1.311804 1.312293 1.629426 1.989922 1.765005 1.502146 1.599863 1.515888 1.477646 1.408131 1.514620 1.466499 1.265930 1.246311 1.426896 1.544559 1.429864 1.211986 1.094622 0.968519 1.531209 1.094309 1.242656 1.094902 1.462667 1.537127 2.073910 1.638315 2.153071 1.937417 1.363830 1.307176 2.152411 2.076284 2.009301 2.329433 2.296757 2.278621 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2.720509 2.749041 2.651076 2.809884 2.948492 2.945037 4.921318 4.962525 5.201227 5.088278 5.259296 11.473463 11.488367 11.502210 9.680624 9.675817 9.727788 22.171346 25.451209 57.403522 57.390983 57.399433 57.395106 57.398911 57.392572 57.391777 57.391946 57.384019 105.852121 105.849231 105.848866 105.845262 105.841207 369.852969 431.426989 1.355778270671D+03 PT3063.300S 2017-10-11T21:31:49.000+02:00 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 P Si O O O O O 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 1.347790 1.300044 -0.229482 -0.493948 -0.532540 -0.224185 -0.607545 -0.789713 -1.022636 -1.032422 -1.032707 -0.294759 -0.862477 0.314056 -0.543249 -0.502761 0.260258 0.252230 0.238705 0.240763 0.234517 0.239730 0.240507 0.232948 0.234666 0.240370 0.238494 0.230639 0.236626 0.294902 0.306758 0.238082 0.282020 0.238506 0.230796 0.257468 0.237550 0.00000 -18.77128 -18.74335 -10.04520 -9.96038 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-0.25304 0.12850 0.00965 0.20620 -0.27793 0.12435 -0.16413 0.10424 -0.08682 0.14220 -0.00174 0.00018 -0.00316 -0.00292 -0.03545 -0.02357 -0.11447 -0.05397 -0.05024 -0.00229 -0.01655 0.00120 0.00493 -0.00097 0.02097 -0.00809 0.02450 0.03572 0.01944 -0.00034 -0.00882 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74229 1.22725 0.95476 1.02650 1.03977 0.30059 1.82803 1.83052 1.83038 0.16609 0.16516 0.16499 0.53378 0.57338 0.56682 0.24708 0.30408 0.19555 0.74953 1.22058 0.89605 1.08543 0.79819 0.31250 1.97413 1.97521 1.97494 0.01083 0.01005 0.01036 0.42707 0.44474 0.43747 0.14645 0.12823 0.13254 1.13244 0.85923 0.95568 0.89367 0.98013 1.23459 1.19155 0.14957 0.46129 0.37847 1.13247 0.85934 0.94121 0.95372 1.21262 1.18922 0.98714 0.47209 0.48143 0.26889 1.13245 0.85939 0.93837 0.95366 1.01822 1.17321 1.20064 0.34965 0.45181 0.45224 1.13253 0.85916 0.97486 0.86153 1.30531 1.02413 1.04610 0.44736 0.38427 0.21031 1.13274 0.85902 0.96868 1.00907 1.11313 1.17027 1.02467 0.45382 0.47771 0.39707 1.17419 0.81435 0.69971 0.78441 0.93793 0.84824 0.92642 0.25031 0.08877 0.24500 1.17417 0.81445 0.70328 0.83120 0.90740 0.93445 0.90779 0.22999 0.27784 0.23002 1.17417 0.81445 0.70253 0.83253 0.91948 0.91028 0.91837 0.26027 0.23912 0.25155 1.17417 0.81445 0.70271 0.83216 0.90621 0.91013 0.93222 0.23151 0.23892 0.27710 1.17447 0.81411 0.74716 0.63781 0.70657 0.93429 0.92442 0.06396 0.11877 0.16625 1.17417 0.81414 0.70882 0.83509 0.91163 0.87137 0.94195 0.17318 0.18402 0.23847 1.17462 0.81402 0.80314 0.23144 0.84651 0.73476 0.85933 0.02022 0.15383 0.03597 1.17437 0.81437 0.74852 0.68785 0.89229 0.98110 0.75280 0.15396 0.21285 0.09053 1.17438 0.81441 0.74931 0.67220 0.90056 0.85915 0.86272 0.16741 0.13705 0.14697 0.50483 0.23443 0.50368 0.24516 0.50271 0.25911 0.50266 0.25833 0.50275 0.26410 0.50278 0.25855 0.50264 0.25845 0.50358 0.26558 0.50337 0.26472 0.50244 0.25639 0.50289 0.26075 0.51578 0.25030 0.51044 0.25189 0.49840 0.20786 0.49888 0.19002 0.51102 0.25780 0.50875 0.22841 0.51153 0.24446 0.51271 0.25740 0.50850 0.23745 0.51191 0.24959 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 P Si O O O O O 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 1.302978 1.265691 -0.236607 -0.498131 -0.529639 -0.245550 -0.606170 -0.769331 -1.010591 -1.022746 -1.019575 -0.287823 -0.852848 0.326143 -0.508662 -0.484155 0.260740 0.251164 0.238182 0.239010 0.233156 0.238660 0.238909 0.230838 0.231910 0.241174 0.236364 0.233914 0.237669 0.293741 0.311103 0.231185 0.262844 0.244016 0.229889 0.254053 0.238494 0.00000 3.38111842e-01 4.88691895e-01 -5.78625373e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8594 1.2421 -1.4707 2.1082 -88.8381 -113.9634 -120.0482 -5.0973 4.9040 6.4309 18.7785 -6.3468 -12.4316 -5.0973 4.9040 6.4309 167.7097 91.6593 -158.2170 52.3106 -8.9273 -19.4091 65.4575 24.8978 -52.1925 -4.0195 -6764.4791 -1104.3749 -1717.3775 163.0095 -644.3814 276.4349 156.9701 -843.7270 182.1064 -1325.6386 -1320.8851 -458.6486 -27.7578 -287.9166 73.3903 0 -1361.272949 5.28E-9 3.001E-5 13.9613228,-4.7187162,-9.2426066,-3.7897123,3.6460359,4.7811879 C01 [X(C9H21O5P1Si1)] 0.3381118 0.4886919 -0.5786254 @ 0.000111450 0.000016576 -0.000179514 0.000001301 0.000017537 0.000001106 0.000032665 -0.000018192 -0.000050634 0.000011797 0.000040176 0.000007373 -0.000006253 -0.000041075 0.000004573 0.000005215 -0.000009098 0.000075929 -0.000067797 -0.000055911 0.000116966 -0.000000874 -0.000000562 -0.000003483 -0.000020782 -0.000001386 0.000002830 0.000011635 0.000012300 0.000006042 -0.000005920 0.000006188 -0.000001897 -0.000005190 0.000018511 0.000016643 -0.000018255 0.000035605 -0.000014625 -0.000028855 -0.000010057 -0.000036916 -0.000004820 -0.000019903 0.000089135 -0.000034470 0.000028792 -0.000035426 0.000010043 0.000002028 -0.000000814 0.000001146 0.000000278 -0.000000969 0.000002143 0.000005770 0.000009036 -0.000002678 0.000009999 0.000004482 0.000005433 0.000002766 0.000003019 0.000003358 -0.000004680 0.000004933 0.000006734 0.000012497 0.000001418 -0.000003948 0.000001545 -0.000007987 0.000003660 -0.000005235 0.000000719 -0.000003008 -0.000003546 0.000005581 0.000003107 0.000001526 0.000005935 -0.000005460 0.000005044 -0.000003194 0.000001143 -0.000009540 -0.000001441 0.000006898 -0.000003869 -0.000002561 0.000009516 -0.000011960 0.000004711 -0.000009852 -0.000010272 -0.000000788 -0.000004442 -0.000004308 -0.000011691 -0.000013596 -0.000002006 -0.000016629 0.000007441 0.000004697 -0.000007861 -0.000002584 -0.000005478 0.000000186 0.000004101 -0.000004757 0.000015813 247.15256099999988 AuxInfo=1/0/N:15,16,9,10,11,12,8,13,14,6,7,4,5,3,1,2/E:(1,2)(3,4,5)(12,13)/CRV:9.3,10.1,11.1,15.4/rA:37P4SiOOOO1O1CCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;s2;s2;s2;s2;s3s8;s1;s3s6s13;s4;s5;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000187695 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C9H21O5PSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.15256099999988 0 1 AuxInfo=1/0/N:15,16,9,10,11,12,8,13,14,6,7,4,5,3,1,2/E:(1,2)(3,4,5)(12,13)/CRV:9.3,10.1,11.1,15.4/rA:37P4SiOOOO1O1CCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;s2;s2;s2;s2;s3s8;s1;s3s6s13;s4;s5;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24176.inp" -scrdir="/scratch/" chk=000187695-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 000187695 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 31 28 16 16 16 16 16 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 30.9737634 27.9769284 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000329 0.000086 0.086962 0.028385 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.765514e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1426.9506536117 218 492 218 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.15256099999988 AuxInfo=1/0/N:15,16,9,10,11,12,8,13,14,6,7,4,5,3,1,2/E:(1,2)(3,4,5)(12,13)/CRV:9.3,10.1,11.1,15.4/rA:37P4SiOOOO1O1CCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;s2;s2;s2;s2;s3s8;s1;s3s6s13;s4;s5;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.744437 0.000000 3.490261 4.266750 0.000000 1.735142 6.415369 4.096840 0.000000 1.747251 8.437151 4.901959 2.776908 0.000000 3.589261 4.905276 2.337782 3.393772 4.693713 0.000000 1.586161 6.637317 3.793939 2.740945 2.822919 4.638533 0.000000 4.840060 1.934950 2.501126 4.691941 6.526356 3.358748 4.811402 0.000000 7.313726 1.913175 5.603930 6.693929 9.029170 6.034452 7.038922 3.107744 0.000000 7.780336 1.916729 4.931276 7.799632 9.465186 6.183553 7.433441 3.144732 3.138486 0.000000 7.635772 1.916336 5.012996 7.129772 9.199144 4.957937 7.877620 3.149651 3.138571 3.134963 0.000000 4.746823 2.909316 1.511371 4.967560 6.270504 2.795818 4.932053 1.527280 4.493180 3.597917 3.589455 0.000000 1.891254 6.339259 2.382399 2.919859 2.721677 2.459098 2.996894 4.448637 7.367507 7.248266 6.936417 3.789945 0.000000 2.846961 4.998856 1.382698 3.232693 4.070445 1.255699 3.713404 3.205098 6.174696 6.007416 5.445659 2.463655 1.515635 0.000000 2.793426 7.074736 4.803596 1.485752 3.205534 3.355327 4.115450 5.465377 7.421658 8.605024 7.420996 5.598457 3.390971 3.631016 0.000000 2.768647 9.465575 6.125349 3.625851 1.482102 6.088801 3.213361 7.578651 9.863954 10.452752 10.382410 7.475806 4.109131 5.433766 4.171286 0.000000 4.433453 2.510616 2.781764 3.935432 6.082429 2.862212 4.631892 1.106852 3.246625 4.084686 3.344173 2.167780 4.214909 2.989326 4.578288 7.142912 0.000000 4.583058 2.513103 2.690057 4.615008 6.316734 3.991024 4.207200 1.107277 3.262053 3.326270 4.090617 2.164414 4.502189 3.545028 5.644290 7.210523 1.781734 0.000000 7.050603 2.530249 5.729064 6.191749 8.708407 5.762937 6.923693 3.315590 1.105559 4.102373 3.348284 4.747433 7.219338 6.056815 6.793797 9.531361 3.070860 3.570967 0.000000 7.132261 2.531287 5.683913 6.628009 8.861567 6.398110 6.629485 3.308801 1.105541 3.354088 4.102911 4.748244 7.385696 6.347127 7.540624 9.566632 3.539509 3.079574 1.786716 0.000000 8.416549 2.528687 6.576771 7.771262 10.130128 6.981208 8.132552 4.082235 1.105801 3.355617 3.360230 5.360075 8.420601 7.179335 8.444874 10.967817 4.272182 4.281799 1.787679 1.787747 0.000000 8.827171 2.528399 6.008413 8.752107 10.524166 7.121749 8.471432 4.108355 3.332712 1.105905 3.373235 4.629574 8.317852 7.039474 9.517895 11.502330 4.947412 4.320713 4.351547 3.631443 3.173900 0.000000 7.596276 2.534112 4.980892 7.745341 9.289834 6.519576 7.033522 3.327935 3.370440 1.105831 4.099759 3.869050 7.237830 6.156044 8.711173 10.161429 4.321813 3.132185 4.380844 3.212631 3.686338 1.786084 0.000000 7.843273 2.543528 4.686364 8.019232 9.454888 6.036682 7.592924 3.402177 4.107672 1.106012 3.332481 3.360406 7.064709 5.819599 8.761728 10.521548 4.405253 3.701686 4.979834 4.380825 4.364447 1.783830 1.788660 0.000000 7.697597 2.543095 4.771443 7.364069 9.185488 4.763919 8.029325 3.405745 4.107716 3.333066 1.106075 3.350132 6.741031 5.232792 7.593605 10.449758 3.723620 4.404036 4.375673 4.980531 4.368391 3.660759 4.344393 3.152843 0.000000 7.358625 2.533403 5.106958 6.642038 8.854467 4.564526 7.761232 3.334210 3.371255 4.099511 1.105704 3.854970 6.734174 5.260810 6.765964 10.045117 3.154002 4.335075 3.207378 4.379520 3.694114 4.392770 4.971123 4.343394 1.786947 0.000000 8.695661 2.527844 6.077844 8.140266 10.277441 6.050558 8.876386 4.112097 3.332460 3.373002 1.105910 4.622730 8.038365 6.550245 8.425074 11.436220 4.334883 4.952240 3.623275 4.353686 3.178582 3.239240 4.392338 3.659605 1.784989 1.787080 0.000000 5.436474 3.140676 2.053633 5.880867 6.925622 3.779553 5.418733 2.201303 4.842011 3.185339 3.946770 1.101793 4.424088 3.277253 6.600443 8.081819 3.105998 2.545737 5.312241 5.010706 5.604663 4.238032 3.370261 2.712636 3.579604 4.467355 4.855100 0.000000 5.243466 3.174392 2.126457 5.293450 6.641653 2.483364 5.699825 2.196086 4.849984 4.028293 3.209814 1.104735 4.063450 2.595253 5.640534 7.952640 2.513150 3.099267 4.994046 5.319555 5.625403 4.936652 4.545067 3.682094 2.755562 3.354212 4.271889 1.813143 0.000000 2.437944 7.130344 3.278841 3.203362 2.622180 2.657778 3.814879 5.297510 8.170026 8.132969 7.505457 4.583793 1.100345 2.155356 3.203570 4.097080 4.943219 5.476296 7.931922 8.270971 9.207908 9.180266 8.207160 7.908065 7.255796 7.195216 8.610285 5.265261 4.637057 0.000000 2.432901 6.691635 2.483157 3.822408 3.070300 3.302618 3.092623 4.819776 7.826034 7.326792 7.410361 3.988513 1.100609 2.173202 4.436343 4.299875 4.819609 4.742612 7.815456 7.764497 8.864832 8.422742 7.222113 7.048328 7.134219 7.354379 8.497922 4.363152 4.389694 1.809278 0.000000 2.997662 8.112556 5.475564 2.144974 2.758298 4.098979 4.402422 6.436341 8.498836 9.579163 8.459167 6.438847 3.654871 4.253720 1.105244 3.607825 5.608433 6.561376 7.886296 8.577941 9.532676 10.522725 9.649699 9.684550 8.570147 7.814111 9.478971 7.390237 6.482054 3.228322 4.605942 0.000000 3.134034 6.636383 4.309156 2.136969 3.671284 2.482983 4.543273 5.073245 7.208117 8.164019 6.768127 5.015400 3.077223 3.025160 1.104368 4.873964 4.209499 5.443334 6.622928 7.459786 8.200125 9.069108 8.385156 8.223955 6.830195 6.102562 7.791676 6.039707 4.880893 2.784226 4.173731 1.820732 0.000000 3.669213 7.183219 5.539307 2.057235 4.144001 4.007097 4.783891 5.760809 7.282074 8.843952 7.472704 6.128481 4.408204 4.447530 1.100221 4.901711 4.761884 5.961952 6.524267 7.430322 8.255790 9.681335 8.979273 9.110783 7.777135 6.718235 8.402818 7.174999 6.142334 4.281693 5.458967 1.807482 1.805352 0.000000 3.159245 9.630987 6.645268 3.483607 2.137496 6.376534 3.608478 7.809557 9.841634 10.756977 10.527380 7.887849 4.710319 5.880299 3.928903 1.104765 7.251901 7.453335 9.406494 9.544635 10.932455 11.768554 10.483137 10.920779 10.691901 10.105604 11.551919 8.584554 8.339555 4.674115 5.089174 3.334855 4.814393 4.446532 0.000000 2.895872 9.336034 6.071725 3.990210 2.137657 6.431841 2.764264 7.467986 9.697587 10.172692 10.428445 7.412828 4.331574 5.618337 4.842764 1.104537 7.156043 6.954109 9.460157 9.291512 10.796409 11.222910 9.773344 10.264773 10.518238 10.190570 11.462789 7.910258 8.024900 4.566813 4.327418 4.465368 5.527704 5.548929 1.807355 0.000000 3.652202 10.394096 6.835386 4.557214 2.062454 6.738928 4.185695 8.483892 10.882506 11.344844 11.239654 8.247247 4.670878 6.095112 4.880021 1.100233 8.067286 8.157912 10.555793 10.611486 11.987625 12.410866 11.070101 11.343874 11.236537 10.897232 12.311499 8.819464 8.666141 4.469132 4.756434 4.141839 5.502064 5.648389 1.808416 1.811801 0.000000 C9H21O5PSi 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 0 247.15256099999988 AuxInfo=1/0/N:15,16,9,10,11,12,8,13,14,6,7,4,5,3,1,2/E:(1,2)(3,4,5)(12,13)/CRV:9.3,10.1,11.1,15.4/rA:37P4SiOOOO1O1CCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;;s1;s2;s2;s2;s2;s3s8;s1;s3s6s13;s4;s5;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8023485 0.1590323 0.1578899 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= 51757 LenC2= 9136 LenP2D= 27508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.44D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 208 208 208 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1360.56873931521 -1360.74874992908 -0.180010613863 -1360.71018279531 0.038567133762 -1359.93070640007 0.779476395242 -1359.93012362317 0.000582776905 -1359.50118011853 0.428943504637 -1360.38093191781 -0.879751799275 -1357.43742791653 2.943504001274 -1361.00489196066 -3.567464044124 -1361.21823908452 -0.213347123869 -1361.23274208620 -0.014503001677 -1361.26584937592 -0.033107289716 -1361.27214164793 -0.006292272013 -1361.27286487883 -0.000723230902 -1361.27288063609 -0.000015757256 -1361.27288511811 -0.000004482025 -1361.27288583534 -0.000000717222 -1361.27288588303 -0.000000047693 -1361.27288588706 -0.000000004035 -1361.27288588777 -0.000000000708 -1361.27288588794 -0.000000000162 -1361.27288588791 0.000000000028 -1361.27288589 22 1.355778603759e+03 -6.063963927611e+03 1.919961784352e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 939524096 MDV= 654435665 LenX= 654435665 LenY= 654387700 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186759. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 1.94D+02 4.09D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 6.04D+01 1.48D+00. 111 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 1.64D-01 4.65D-02. 111 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 7.80D-05 7.12D-04. 61 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 5.89D-09 5.54D-06. 6 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 3.55D-13 9.50D-08. 1 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.59D-16 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 512 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.448 2.098 144.233 1.137 -4.481 152.257 268.718 -6.871 255.929 3.635 -30.022 285.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2265.100S 2017-10-11T21:41:27.000+02:00 -76.49439 -65.43811 -18.81339 -18.79485 -18.78974 -18.77127 -18.74334 -10.04518 -9.96038 -9.95217 -9.94709 -9.94257 -9.88378 -9.87300 -9.87193 -9.87085 -6.46539 -5.05921 -4.68246 -4.68170 -4.68002 -3.46985 -3.46940 -3.46937 -1.01631 -0.96332 -0.93908 -0.92694 -0.87718 -0.73179 -0.69260 -0.64924 -0.64066 -0.63159 -0.61142 -0.61028 -0.58523 -0.53547 -0.50193 -0.47309 -0.45171 -0.44353 -0.43809 -0.42257 -0.41120 -0.40520 -0.40393 -0.39394 -0.39162 -0.38713 -0.37635 -0.36659 -0.36302 -0.36075 -0.35417 -0.34607 -0.34419 -0.33736 -0.33661 -0.33224 -0.31141 -0.30273 -0.28939 -0.27480 -0.26296 -0.26265 -0.25559 -0.25296 -0.25036 -0.24073 -0.23924 -0.23357 -0.07358 -0.03112 0.00185 0.02905 0.03772 0.05288 0.06334 0.06684 0.06785 0.07547 0.08058 0.09391 0.10002 0.10138 0.11955 0.12252 0.12583 0.12948 0.13768 0.14005 0.14638 0.15027 0.15925 0.16290 0.16753 0.17227 0.17655 0.17944 0.18024 0.18810 0.18964 0.19365 0.20550 0.21043 0.22053 0.22128 0.23005 0.24348 0.24862 0.25003 0.25349 0.26022 0.26235 0.27034 0.27436 0.28340 0.28444 0.29355 0.30209 0.30956 0.32316 0.33719 0.34634 0.35667 0.37075 0.37833 0.40319 0.40876 0.41994 0.44288 0.45018 0.47049 0.47859 0.48536 0.48795 0.50371 0.51502 0.52375 0.53727 0.55791 0.58355 0.63115 0.63536 0.66005 0.68528 0.70510 0.71605 0.72479 0.76729 0.78153 0.79794 0.81356 0.83322 0.84143 0.86333 0.87645 0.88223 0.89598 0.90932 0.91248 0.91543 0.92754 0.93507 0.95799 0.98943 1.01064 1.01674 1.02477 1.03538 1.04233 1.05284 1.07067 1.07589 1.09575 1.09968 1.10258 1.11673 1.13634 1.14612 1.14996 1.15917 1.17208 1.18952 1.20699 1.22651 1.27419 1.34899 1.49031 1.55034 1.66398 1.68834 1.75770 4.65458 4.69178 4.74872 5.00513 5.00886 5.05144 5.61144 6.23482 22.39188 22.48438 22.50756 22.51167 22.59275 22.59811 22.60246 22.61276 22.63960 41.43258 41.47842 41.50429 41.52702 41.53799 142.96772 166.59689 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 P Si O O O O O 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 1.303201 1.265557 -0.236701 -0.498251 -0.529740 -0.245698 -0.606287 -0.769314 -1.010576 -1.022753 -1.019436 -0.287751 -0.852704 0.326405 -0.508609 -0.484003 0.260692 0.251195 0.238178 0.239001 0.233154 0.238669 0.238915 0.230843 0.231879 0.241146 0.236343 0.233901 0.237638 0.293691 0.311061 0.231177 0.262816 0.244007 0.229854 0.254017 0.238483 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 P Si O O O O O C C C C C C C C C 1.303201 1.265557 -0.236701 -0.498251 -0.529740 -0.245698 -0.606287 -0.257427 -0.300243 -0.314326 -0.310068 0.183788 -0.247951 0.326405 0.229391 0.238351 0.00000 9.72328314e-02 -7.38862288e-01 3.63640788e-01 1.96448416e+02 2.09784421e+00 1.44233441e+02 1.13724299e+00 -4.48071701e+00 1.52257183e+02 -14.3069 -11.0938 -3.0397 -0.0011 -0.0009 -0.0005 9.1960 13.4631 19.8433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.6156 13.2484 19.8279 40.9878 53.9570 68.3632 72.0442 75.6993 98.8425 102.9268 113.3175 118.2970 129.8300 143.3546 146.4336 161.5423 171.7474 183.4302 184.2281 204.2464 208.7030 227.4019 244.9893 275.7466 295.3848 311.4154 325.9452 363.9325 414.2944 432.5591 538.2579 580.1878 610.8070 646.9443 676.0688 684.0437 691.8884 707.8959 713.3833 738.5830 763.4280 773.3535 810.6364 817.5927 892.8346 898.9121 902.6330 919.8578 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