Gaussian 09 GINC-KIMIK2027 CBGUSER 000074199 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.1973999999999 0 1 AuxInfo=1/0/N:8,13,14,15,7,9,10,11,12,6,5,2,3,4,1/E:(2,3,4)(6,7,8)(12,13,14)/CRV:9.2,11.1/rA:36SiOOON1CCCCCCC2CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s7;s2;s3;s4;s5s6;s9;s10;s11;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22282.inp" -scrdir="/scratch/" chk=000074199.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000074199 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 28 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 (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 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 2 3 4 6 9 10 11 12 7 12 16 8 17 18 19 20 21 13 22 23 14 24 25 15 26 27 28 29 30 31 32 33 34 35 36 1.6777 1.6769 1.6781 1.8788 1.4202 1.4202 1.4207 1.1609 1.5436 1.4789 1.0974 1.5253 1.0985 1.0977 1.0947 1.0941 1.0948 1.5139 1.0966 1.0969 1.5138 1.0963 1.0909 1.5138 1.097 1.0969 1.0937 1.0951 1.095 1.0937 1.0951 1.0952 1.0936 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 1 1 7 7 12 6 6 6 8 8 17 7 7 7 19 19 20 2 2 2 13 13 22 3 3 3 14 14 24 4 4 4 15 15 26 9 9 9 28 28 29 10 10 10 31 31 32 11 11 11 34 34 35 1 1 1 1 1 1 2 3 4 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 6 4 6 6 9 10 11 7 12 16 12 16 16 8 17 18 17 18 18 19 20 21 20 21 21 13 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 108.9403 108.6678 109.9992 109.3111 110.5868 109.3035 119.5041 119.5852 119.3708 112.9467 110.0668 107.0624 110.8579 107.9656 107.7109 112.9368 110.6641 109.9955 108.4202 108.0187 106.567 110.9723 111.7999 109.9288 108.5267 107.9365 107.536 109.0056 110.516 110.4535 108.8582 109.1247 108.8513 109.0126 111.1053 110.8499 109.8008 105.8976 110.0348 109.012 110.395 110.4258 109.0751 109.0895 108.8163 110.9641 110.6234 110.6201 108.8054 108.8075 106.9054 111.0119 110.5433 110.732 108.7555 108.8198 106.8589 110.9681 110.6223 110.6185 108.8075 108.8113 106.898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 5 5 12 12 6 6 10 10 -1 -2 180.0453 estimate D2E/DX2|estimate D2E/DX2 179.4623 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 3 4 6 2 4 6 2 3 6 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 16 16 16 6 6 6 17 17 17 18 18 18 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 10 10 10 11 11 11 7 12 16 7 12 16 7 12 16 13 22 23 14 24 25 15 26 27 8 17 18 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 178.638 59.6267 -59.9958 -178.9981 -60.3894 59.9947 59.9417 -58.8366 179.9973 -56.2705 179.2373 62.4356 64.106 -60.3862 -177.1879 -175.5054 60.0024 -56.7992 179.9999 60.4025 -60.113 -179.9997 58.8654 -63.8154 -179.9957 60.2099 -60.1649 175.6669 -62.5769 54.9089 -60.274 61.4821 178.968 57.4871 179.2432 -63.271 -56.1699 65.1496 -175.4969 -179.1819 -57.8624 61.4911 65.7074 -172.9731 -53.6196 -179.9714 -59.1051 59.1618 -59.351 61.5153 179.7822 59.3232 -179.8104 -61.5435 179.2135 -60.0051 58.224 -58.8587 61.9227 -179.8482 59.9014 -179.3172 -61.0881 -179.9791 -59.1083 59.1478 -59.3712 61.4996 179.7557 59.3667 -179.7625 -61.5064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 216 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 36 36 36 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= 9316 NPrTT= 45527 LenC2= 8626 LenP2D= 27025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.37D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00025551 0.00000005 0.00000003 0.00000000 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 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 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 3.23672 3.23222 3.24108 3.64616 2.77861 2.79245 2.78456 2.25901 2.95783 2.77206 2.09778 2.91352 2.09097 2.09098 2.09057 2.08825 2.08803 2.88835 2.09817 2.09586 2.88632 2.09623 2.09309 2.89019 2.09660 2.09315 2.09030 2.08529 2.08447 2.09012 2.08554 2.08507 2.09078 2.08543 2.08504 1.79694 1.97853 1.90797 1.97812 1.98642 1.82000 2.21417 2.21216 2.23239 1.94162 1.93757 1.84502 1.95843 1.89815 1.87791 1.96808 1.90632 1.87924 1.92233 1.92527 1.85892 1.93975 1.94234 1.93135 1.88222 1.88232 1.88352 1.87883 1.92040 1.91321 1.93176 1.93701 1.88290 1.87784 1.92208 1.90302 1.94088 1.93720 1.88283 1.89120 1.92354 1.88737 1.93544 1.93582 1.89005 1.92836 1.92630 1.92360 1.89722 1.89883 1.88871 1.92422 1.93156 1.92404 1.89762 1.89642 1.88913 1.92757 1.92993 1.92507 1.89763 1.89461 1.88808 3.11663 3.15883 2.71005 0.56621 -1.45585 3.03719 -1.10189 0.97415 1.28895 -0.75127 -2.92075 -0.86909 -3.06332 1.18846 1.12902 -1.06522 -3.09662 -2.99002 1.09893 -0.93247 -3.09829 1.07837 -0.98959 2.89987 0.78185 -1.28085 2.52631 0.40567 -1.65729 3.00886 -1.13096 0.88094 -1.09172 1.05164 3.06354 0.98372 3.12708 -1.14420 -1.04743 1.05071 -3.13835 3.10137 -1.08368 1.01045 1.05430 -3.13075 -1.03662 3.13672 -1.04762 1.03760 -1.04709 1.05176 3.13698 1.04303 -3.14130 -1.05609 3.10919 -1.07392 1.01544 -1.06778 1.03230 3.12166 1.02843 3.12851 -1.06531 3.10303 -1.07895 1.00873 -1.06686 1.03435 3.12203 1.03391 3.13512 -1.06039 0.00004 0.00010 0.00008 -0.00011 0.00011 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00006 0.00015 0.00004 0.00001 0.00000 0.00002 0.00004 -0.00011 0.00011 0.00001 -0.00002 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00007 0.00001 0.00009 -0.00003 -0.00011 0.00008 -0.00007 0.00002 -0.00028 0.00015 0.00016 0.00007 -0.00003 -0.00006 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00006 0.00011 0.00008 -0.00008 -0.00004 -0.00007 0.00002 0.00006 0.00005 -0.00003 -0.00002 0.00013 -0.00014 -0.00004 0.00031 -0.00018 -0.00009 -0.00010 0.00008 0.00002 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.00021 0.00001 -0.00006 0.00002 -0.00010 0.00001 0.00001 -0.00004 -0.00018 -0.00012 -0.00012 -0.00005 -0.00001 0.00018 0.00003 0.00004 -0.00004 -0.00007 -0.00005 -0.00004 -0.00006 -0.00004 0.00004 0.00002 0.00004 0.00012 0.00007 0.00008 0.00012 0.00010 0.00007 0.00025 -0.00013 0.00008 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00005 -0.00005 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00007 -0.00006 -0.00006 0.00003 0.00004 0.00005 0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00005 0.00000 -0.00002 0.00000 -0.00011 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00009 0.00009 0.00009 0.00007 0.00007 0.00007 3.23670 3.23225 3.24104 3.64616 2.77859 2.79245 2.78445 2.25901 2.95782 2.77207 2.09778 2.91352 2.09098 2.09099 2.09057 2.08825 2.08803 2.88836 2.09817 2.09586 2.88632 2.09623 2.09309 2.89024 2.09660 2.09314 2.09030 2.08529 2.08447 2.09012 2.08554 2.08507 2.09078 2.08543 2.08505 1.79693 1.97854 1.90798 1.97808 1.98648 1.81998 2.21420 2.21212 2.23264 1.94167 1.93755 1.84499 1.95842 1.89817 1.87790 1.96809 1.90631 1.87926 1.92233 1.92526 1.85891 1.93975 1.94234 1.93134 1.88221 1.88232 1.88353 1.87884 1.92041 1.91318 1.93175 1.93701 1.88290 1.87784 1.92210 1.90302 1.94086 1.93718 1.88284 1.89127 1.92357 1.88731 1.93542 1.93579 1.89006 1.92836 1.92630 1.92360 1.89722 1.89883 1.88872 1.92422 1.93157 1.92404 1.89762 1.89642 1.88913 1.92756 1.92992 1.92508 1.89763 1.89461 1.88808 3.11664 3.15884 2.70992 0.56614 -1.45591 3.03719 -1.10191 0.97411 1.28899 -0.75120 -2.92072 -0.86912 -3.06336 1.18846 1.12902 -1.06522 -3.09658 -2.99005 1.09890 -0.93247 -3.09821 1.07843 -0.98952 2.89982 0.78181 -1.28092 2.52593 0.40525 -1.65771 3.00886 -1.13097 0.88093 -1.09172 1.05163 3.06353 0.98371 3.12707 -1.14422 -1.04739 1.05073 -3.13831 3.10141 -1.08365 1.01050 1.05436 -3.13070 -1.03656 3.13668 -1.04765 1.03757 -1.04711 1.05174 3.13696 1.04301 -3.14132 -1.05610 3.10916 -1.07395 1.01542 -1.06778 1.03229 3.12166 1.02841 3.12849 -1.06533 3.10304 -1.07893 1.00875 -1.06677 1.03444 3.12212 1.03398 3.13519 -1.06031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000312 0.000071 0.001325 0.000256 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.233755e-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 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 2 3 4 6 9 10 11 12 7 12 16 8 17 18 19 20 21 13 22 23 14 24 25 15 26 27 28 29 30 31 32 33 34 35 36 1.7128 1.7104 1.7151 1.9295 1.4704 1.4777 1.4735 1.1954 1.5652 1.4669 1.1101 1.5418 1.1065 1.1065 1.1063 1.1051 1.1049 1.5285 1.1103 1.1091 1.5274 1.1093 1.1076 1.5294 1.1095 1.1076 1.1061 1.1035 1.1031 1.106 1.1036 1.1034 1.1064 1.1036 1.1034 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 2 2 2 3 3 4 1 1 1 1 1 1 7 7 12 6 6 6 8 8 17 7 7 7 19 19 20 2 2 2 13 13 22 3 3 3 14 14 24 4 4 4 15 15 26 9 9 9 28 28 29 10 10 10 31 31 32 11 11 11 34 34 35 1 1 1 1 1 1 2 3 4 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 6 4 6 6 9 10 11 7 12 16 12 16 16 8 17 18 17 18 18 19 20 21 20 21 21 13 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 102.9568 113.3616 109.3189 113.338 113.8137 104.2783 126.8625 126.7474 127.9063 111.2468 111.0147 105.712 112.2099 108.7561 107.5965 112.7627 109.2239 107.6725 110.1416 110.3101 106.508 111.1396 111.2879 110.6581 107.843 107.8489 107.9176 107.6491 110.0308 109.6187 110.6814 110.9825 107.8822 107.5922 110.1269 109.035 111.204 110.9935 107.878 108.3577 110.2108 108.1383 110.8923 110.9144 108.292 110.4869 110.3689 110.2142 108.7025 108.795 108.2153 110.2496 110.6705 110.2396 108.7257 108.6568 108.239 110.4414 110.5768 110.2985 108.726 108.5533 108.1791 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A64 5 12 6 10 -1 178.5695 -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 3 4 6 2 4 6 2 3 6 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 16 16 16 6 6 6 17 17 17 18 18 18 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 9 9 9 10 10 10 11 11 11 7 12 16 7 12 16 7 12 16 13 22 23 14 24 25 15 26 27 8 17 18 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 155.2743 32.4417 -83.4143 174.0181 -63.1336 55.8149 73.8513 -43.0443 -167.3468 -49.795 -175.5153 68.0939 64.688 -61.0324 -177.4231 -171.3155 62.9641 -53.4266 -177.5189 61.7858 -56.6992 166.1502 44.7969 -73.3875 144.7469 23.2435 -94.9559 172.3952 -64.799 50.4742 -62.551 60.2547 175.528 56.363 179.1687 -65.558 -60.0131 60.201 -179.8141 177.6955 -62.0904 57.8946 60.4071 -179.3787 -59.3938 179.7206 -60.0241 59.4501 -59.994 60.2613 179.7355 59.7612 -179.9835 -60.5092 178.1433 -61.5311 58.1807 -61.1791 59.1465 178.8582 58.9246 179.2502 -61.038 177.7903 -61.8193 57.7959 -61.1266 59.2637 178.8789 59.2388 179.6291 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 0 210.1973999999999 AuxInfo=1/0/N:8,13,14,15,7,9,10,11,12,6,5,2,3,4,1/E:(2,3,4)(6,7,8)(12,13,14)/CRV:9.2,11.1/rA:36SiOOON1CCCCCCC2CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s7;s2;s3;s4;s5s6;s9;s10;s11;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.677691 0.000000 1.676932 2.730036 0.000000 1.678050 2.726300 2.736623 0.000000 3.726233 5.264186 4.019085 3.978559 0.000000 1.878754 2.915537 2.925311 2.903433 2.639751 0.000000 2.858966 3.368424 3.458634 4.269663 3.504783 1.543591 0.000000 4.248832 4.763474 4.892178 5.456625 3.760142 2.558167 1.525273 0.000000 2.679260 1.420193 4.061795 3.249724 5.864634 3.403019 3.895489 5.020083 0.000000 2.679670 4.062544 1.420179 3.271555 3.453465 3.417587 4.041801 5.250304 5.305538 0.000000 2.678189 3.250630 3.254367 1.420686 5.229086 4.247684 5.498215 6.784424 3.794328 3.807103 0.000000 2.761101 4.190024 3.330855 3.299548 1.160850 1.478930 2.489084 3.009639 4.760601 3.177725 4.644860 0.000000 3.983134 2.389392 5.092223 4.614124 7.304706 4.761034 4.932756 6.007437 1.513899 6.449154 4.875525 6.177552 0.000000 3.982961 5.091850 2.389417 4.633867 4.691380 4.776817 5.096712 6.279041 6.448350 1.513817 4.886405 4.542521 7.406345 0.000000 3.982844 4.614038 4.623741 2.389788 5.797185 5.255241 6.657814 7.798702 4.873964 4.899071 1.513786 5.414002 5.951988 5.977522 0.000000 2.437989 3.123023 3.826358 3.062958 3.149741 1.097370 2.152171 2.760354 3.127173 4.389815 4.428315 2.092581 4.517683 5.802675 5.255292 0.000000 3.083347 3.714443 3.104890 4.602590 3.606898 2.187707 1.098484 2.142890 4.545831 3.542028 5.717624 2.766015 5.499007 4.350770 6.962891 3.072988 0.000000 3.005898 2.919930 3.734370 4.501144 4.521155 2.178634 1.097712 2.137112 3.297785 4.622724 5.603123 3.435893 4.093073 5.605778 6.842870 2.506212 1.760479 0.000000 4.532535 4.917088 5.484185 5.540405 4.109239 2.791301 2.172601 1.094741 4.865481 5.923669 6.897258 3.339701 5.852304 7.086866 7.790377 2.542938 3.064021 2.519742 0.000000 4.639633 5.458908 5.108928 5.705660 3.184453 2.873289 2.182416 1.094086 5.825199 5.166705 7.066106 2.751144 6.929835 6.160943 7.987224 3.191929 2.486794 3.063422 1.776693 0.000000 5.013787 5.310157 5.500760 6.363692 4.732484 3.499631 2.159503 1.094816 5.576273 5.918792 7.634500 4.022496 6.352110 6.774186 8.734885 3.739212 2.482750 2.425510 1.770676 1.765635 0.000000 2.937055 2.076306 4.426268 3.639776 5.515617 2.990318 3.341659 4.225402 1.096580 5.558248 4.486850 4.390086 2.137186 6.783818 5.480270 2.491203 4.184054 2.734501 3.921876 5.082245 4.783552 0.000000 2.933977 2.075772 4.408956 2.885902 5.978665 3.790834 4.614422 5.690577 1.096884 5.534391 3.262010 4.965861 2.140826 6.756353 4.092710 3.379824 5.294245 4.189693 5.444790 6.392848 6.372267 1.784079 0.000000 2.935134 4.418062 2.083256 2.913244 3.471906 3.790478 4.731864 5.886344 5.538848 1.096275 3.290948 3.370961 6.766049 2.148910 4.133133 4.606349 4.409573 5.333761 6.430687 5.749172 6.671876 5.848833 5.551205 0.000000 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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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74952 1.22059 0.89641 1.08317 0.83598 0.05842 1.97617 1.97510 1.97184 0.00946 0.01014 0.01296 0.45326 0.43391 0.37692 0.12404 0.09185 0.13431 1.13217 0.85969 0.91499 0.94804 1.19574 1.11970 1.17371 0.43455 0.34076 0.44152 1.13216 0.85970 0.91473 0.94369 1.18731 1.10190 1.20175 0.41215 0.33582 0.46703 1.13217 0.85968 0.91400 0.94744 1.09609 1.18785 1.20558 0.32886 0.41803 0.48074 1.16034 0.82966 0.94603 0.73160 0.92343 0.95543 0.86988 0.19318 0.18766 0.19555 1.17416 0.81415 0.69760 0.76309 0.90825 0.88290 0.92030 0.17220 0.16532 0.18747 1.17426 0.81424 0.72329 0.61770 0.89057 0.88897 0.88848 0.08580 0.12441 0.12799 1.17420 0.81431 0.72474 0.68546 0.89874 0.91409 0.91483 0.17151 0.20414 0.19439 1.17434 0.81427 0.74512 0.57679 0.90910 0.83479 0.87074 0.12554 0.07303 0.11735 1.17431 0.81427 0.74578 0.57696 0.87399 0.81029 0.93784 0.11392 0.07946 0.11151 1.17433 0.81428 0.74518 0.57771 0.79256 0.89340 0.92988 0.06694 0.11691 0.10833 1.17460 0.81366 0.77901 0.32726 0.84729 0.86893 0.81696 0.17250 0.16338 0.19064 1.17420 0.81431 0.72825 0.66758 0.91285 0.90946 0.90974 0.19496 0.18353 0.17784 1.17420 0.81430 0.72745 0.66778 0.92960 0.91573 0.88676 0.22239 0.19223 0.14816 1.17420 0.81431 0.72804 0.66534 0.92250 0.91994 0.88948 0.20391 0.20610 0.15147 0.50504 0.20124 0.51475 0.24917 0.51600 0.25492 0.51479 0.27707 0.51369 0.24173 0.51432 0.25841 0.52422 0.28269 0.52165 0.26211 0.52122 0.26511 0.52418 0.25083 0.52132 0.26503 0.52191 0.26974 0.51279 0.28197 0.51217 0.25945 0.51195 0.25668 0.51253 0.27819 0.51314 0.26348 0.51277 0.26148 0.51300 0.28157 0.51225 0.25693 0.51287 0.26394 -2.1799 2.4117 -0.4344 3.2797 -99.3218 -89.6649 -109.8983 4.9212 -9.8342 5.7546 0.3066 9.9635 -10.2700 4.9212 -9.8342 5.7546 -25.7425 -3.2645 8.4967 -4.1673 11.8122 -17.3579 -0.7176 6.8125 -1.4028 8.7913 -2494.6289 -2134.2923 -968.0853 38.4486 -42.0421 -22.0876 -2.3079 1.8835 3.4406 -742.4268 -608.2305 -522.9261 22.2554 -13.1682 13.7386 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1973999999999 AuxInfo=1/0/N:8,13,14,15,7,9,10,11,12,6,5,2,3,4,1/E:(2,3,4)(6,7,8)(12,13,14)/CRV:9.2,11.1/rA:36SiOOON1CCCCCCC2CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s7;s2;s3;s4;s5s6;s9;s10;s11;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.712796 0.000000 1.710417 2.678231 0.000000 1.715108 2.864437 2.862063 0.000000 3.800024 5.351925 4.179168 4.018193 0.000000 1.929467 2.973739 3.051781 2.880412 2.662028 0.000000 2.891639 3.328724 3.575410 4.267233 3.554125 1.565217 0.000000 4.302157 4.733045 5.051222 5.450208 3.859423 2.587346 1.541767 0.000000 2.849089 1.470378 4.073749 3.385562 6.297067 3.829036 4.247080 5.418105 0.000000 2.851923 4.122039 1.477703 3.593805 3.785675 3.681046 4.239595 5.522510 5.494220 0.000000 2.866744 3.700600 3.467859 1.473526 5.153712 4.321730 5.650303 6.898213 4.070106 4.053563 0.000000 2.811521 4.246672 3.485142 3.294615 1.195419 1.466912 2.517446 3.076287 5.164350 3.513140 4.611016 0.000000 4.093495 2.420937 4.973174 4.826093 7.616536 5.057661 5.103149 6.228592 1.528451 6.449123 5.348063 6.458513 0.000000 4.080469 5.013127 2.425034 4.800503 5.220946 5.120916 5.479063 6.790604 6.394259 1.527373 4.921930 5.021065 7.118691 0.000000 4.024958 5.117066 4.547493 2.435155 5.210532 5.086678 6.559896 7.641889 5.451122 4.721457 1.529424 4.978975 6.798137 5.602490 0.000000 2.472897 3.207389 3.932164 2.970992 3.190909 1.110097 2.190798 2.795411 3.631522 4.664079 4.436073 2.090149 4.937893 6.112851 5.132421 0.000000 3.104167 3.650126 3.212928 4.622185 3.619213 2.194249 1.106495 2.185462 4.817409 3.667136 5.887139 2.774603 5.563780 4.752933 6.803898 3.101733 0.000000 2.948551 2.770113 3.738545 4.419867 4.556541 2.173887 1.106501 2.187619 3.537209 4.707295 5.734303 3.441047 4.174910 5.817382 6.829279 2.529464 1.773265 0.000000 4.594083 4.891222 5.644242 5.527983 4.288668 2.853599 2.197986 1.106281 5.285680 6.243128 6.996972 3.464067 6.126243 7.583050 7.705050 2.609341 3.110695 2.547292 0.000000 4.688587 5.440353 5.304689 5.678470 3.244791 2.856826 2.198927 1.105053 6.219129 5.490274 7.110398 2.777547 7.154308 6.792803 7.665317 3.155618 2.557118 3.112702 1.787224 0.000000 5.077982 5.283586 5.647121 6.381214 4.802436 3.545960 2.190875 1.104939 5.973010 6.129607 7.802022 4.077552 6.556106 7.255309 8.631199 3.810962 2.520817 2.532885 1.787199 1.786986 0.000000 3.146167 2.124424 4.620371 3.602030 6.070749 3.557267 3.961580 4.885259 1.110305 5.954638 4.525894 4.918692 2.183491 7.027938 5.740324 3.079518 4.746250 3.275656 4.556704 5.709519 5.480297 0.000000 3.104141 2.118293 4.319691 3.078776 6.554075 4.332417 5.046277 6.235045 1.109083 5.669153 3.426147 5.506287 2.186380 6.533839 4.773459 4.077150 5.597655 4.479473 6.070172 6.936677 6.893003 1.794180 0.000000 3.040954 4.534824 2.131242 3.226200 3.483076 3.841421 4.736741 5.929697 5.764894 1.109279 3.527771 3.412429 6.886841 2.188373 3.885662 4.690806 4.343915 5.286295 6.540122 5.789245 6.675539 6.166553 5.764521 0.000000 3.216630 4.515844 2.116138 4.153134 3.236187 3.444809 3.762596 4.865777 5.916721 1.107615 4.874781 3.075998 6.869766 2.184457 5.463546 4.513997 3.047526 4.413223 5.696452 4.705793 5.413859 6.224735 6.242923 1.792117 0.000000 2.966028 3.745751 2.996181 2.128801 5.441285 4.655506 5.821516 7.188378 4.366098 3.503132 1.109471 4.932426 5.463658 4.091515 2.186390 4.995997 5.861565 5.888945 7.436510 7.404003 8.010171 5.014647 3.819574 3.078677 4.476869 0.000000 3.381436 3.733464 4.168718 2.101040 6.051569 4.879663 6.137818 7.381173 3.717029 4.977582 1.107646 5.393678 4.892602 5.767029 2.185288 4.819210 6.481714 6.044632 7.364241 7.717329 8.256350 4.221412 2.842946 4.568474 5.807369 1.797001 0.000000 4.983193 3.393639 5.993075 5.482042 8.413038 5.850515 5.952618 6.946459 2.177878 7.462358 5.922090 7.252583 1.106138 8.160523 7.303101 5.557600 6.519139 5.013691 6.695038 7.894999 7.277604 2.530160 2.532590 7.825346 7.897999 6.153608 5.302659 0.000000 4.336731 2.673339 5.122576 5.367826 7.628827 5.002481 4.711216 5.731215 2.174387 6.571395 6.079746 6.448411 1.103490 7.240754 7.525866 4.949592 5.139277 3.671860 5.673836 6.729778 5.893830 2.528748 3.101554 7.138122 6.838692 6.153825 5.763774 1.795556 0.000000 4.305418 2.666118 4.852315 5.033023 8.017296 5.577826 5.649507 6.913090 2.172095 6.313368 5.315268 6.905205 1.103056 6.762116 6.820532 5.622448 5.930203 4.771645 6.943453 7.793763 7.220556 3.098197 2.531693 6.794233 6.853762 5.229377 4.850017 1.796242 1.787567 0.000000 4.972512 6.046979 3.396657 5.561338 5.412268 5.801334 6.166947 7.350926 7.431463 2.173844 5.645895 5.448530 8.205382 1.106043 6.090290 6.814651 5.380829 6.636273 8.192926 7.203242 7.809490 8.013006 7.551048 2.540515 2.522031 4.841700 6.570150 9.245592 8.311093 7.866619 0.000000 4.253107 5.042730 2.692608 4.725558 5.888142 5.615297 6.122928 7.521237 6.306650 2.177357 4.529212 5.628188 6.987730 1.103621 5.235062 6.508597 5.514586 6.340890 8.225470 7.599050 8.034751 7.056533 6.289138 2.532646 3.102325 3.550668 5.286488 7.979106 7.253287 6.510114 1.795846 0.000000 4.358071 4.996490 2.658479 5.382275 5.744412 5.335825 5.388312 6.701767 6.415865 2.171709 5.623984 5.423020 6.938707 1.103372 6.481138 6.364798 4.550269 5.612252 7.557149 6.802143 7.009260 7.079379 6.701198 3.101540 2.534061 4.795841 6.366171 8.018135 6.927142 6.539166 1.794869 1.788196 0.000000 4.933871 5.877840 5.282070 3.404750 6.244566 6.145587 7.585797 8.715954 6.139786 5.412064 2.178348 6.054800 7.379633 6.064660 1.106392 6.203565 7.784112 7.804334 8.787724 8.753138 9.687889 6.530829 5.345405 4.570176 6.253362 2.540540 2.527818 7.829154 8.189819 7.284010 6.506044 5.526474 6.971789 0.000000 4.075773 5.435324 4.351791 2.707307 4.558840 4.939385 6.397771 7.427694 6.005514 4.191634 2.177934 4.542866 7.379309 5.094495 1.103563 5.144151 6.524998 6.827389 7.600716 7.310462 8.417953 6.263744 5.481365 3.210879 4.849979 2.529197 3.102317 7.991370 7.997194 7.403164 5.422922 4.853942 6.057303 1.796085 0.000000 4.371135 5.415523 5.214352 2.670370 5.247238 5.129324 6.665628 7.591571 5.543778 5.468281 2.174249 5.015436 6.961408 6.505216 1.103356 4.951316 7.066289 6.943247 7.507760 7.603353 8.630100 5.638509 4.848036 4.642875 6.080894 3.101010 2.533819 7.352684 7.692628 7.136729 6.997239 6.229151 7.351152 1.793976 1.787460 0.000000 0.4215358 0.4197134 0.3135101 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= 194 194 194 194 194 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9316 NPrTT= 45527 LenC2= 8565 LenP2D= 26581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.89D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 193 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -962.122017405327 -962.195958008359 -0.073940603032 -962.478591950122 -0.282633941763 -962.442652257155 0.035939692967 -962.572120396489 -0.129468139334 -962.581454799134 -0.009334402645 -962.581637148428 -0.000182349295 -962.581691478174 -0.000054329746 -962.581693930900 -0.000002452726 -962.581610800885 0.000083130015 -962.581611088079 -0.000000287193 -962.581610971669 0.000000116409 -962.581611136571 -0.000000164901 -962.581611149697 -0.000000013127 -962.581611150042 -0.000000000345 -962.581611150085 -0.000000000043 -962.581611150112 -0.000000000027 -962.581611150 17 9.592749527875e+02 -4.717916422995e+03 1.567185574718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.57634495e-01 9.48817576e-01 -1.70891580e-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 14 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009017040 0.002602313 -0.001239445 0.004250532 -0.006500740 -0.025493881 -0.014610211 0.015982916 -0.019299830 0.014548625 0.006521760 0.021485667 0.046199547 -0.049989943 0.031587160 0.013126347 -0.007347937 0.009320294 0.003524739 0.002920887 -0.006035667 0.002294979 0.001613928 0.000455983 -0.015770539 0.018249027 0.005880362 0.020558176 -0.023893055 -0.009375895 -0.022058717 -0.017354021 0.002518564 -0.049065015 0.056168346 -0.026728489 -0.001690775 0.001315775 -0.006183618 -0.006021062 -0.002520254 -0.007977272 0.001114331 -0.000783644 0.006558690 -0.001969469 0.003365816 0.007232522 -0.001042754 -0.004270570 -0.004295924 -0.007079875 0.000853303 -0.002653152 -0.001338919 0.004137874 0.006155202 0.004226925 -0.004047183 0.003686861 0.003265978 0.004681988 -0.003629247 0.006536966 0.005027023 0.007215599 -0.002766932 -0.003536201 0.008491680 -0.001623755 -0.003236519 0.008329717 0.006169201 0.003242096 0.009740552 0.001186443 -0.003713494 -0.008247526 -0.005034773 0.004674068 -0.006567085 -0.003386276 0.005230803 0.004271836 0.003804912 0.003336225 -0.003350303 -0.004654522 -0.003551833 -0.001546927 0.004596365 -0.005309841 0.001953381 -0.005095718 -0.003734122 -0.002485310 0.003670943 0.003973134 -0.002974190 -0.006159003 -0.004033485 -0.001880517 0.003932843 -0.004514952 0.001412501 -0.002656574 0.004440514 0.003667706 0.056168346 0.013143951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -962.603609346989 -962.603609766515 -0.000000419526 -962.603692138696 -0.000082372181 -962.603692264237 -0.000000125541 -962.603692482645 -0.000000218408 -962.603692580922 -0.000000098276 -962.603692613194 -0.000000032273 -962.603692613890 -0.000000000696 -962.603692614025 -0.000000000135 -962.603692614075 -0.000000000050 -962.603692614 10 9.580686444281e+02 -4.651685488459e+03 1.535114312629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -65.538919 -18.763093 -18.760525 -18.760177 -14.007233 -9.958328 -9.955943 -9.951716 -9.945938 -9.941452 -9.916217 -9.890756 -9.889671 -9.888483 -9.885563 -5.153510 -3.565466 -3.564515 -3.562664 -0.930401 -0.907243 -0.905502 -0.831325 -0.738866 -0.689368 -0.680666 -0.676897 -0.651919 -0.569470 -0.562016 -0.555111 -0.550998 -0.495773 -0.467127 -0.448335 -0.436308 -0.425086 -0.421769 -0.413448 -0.405498 -0.396723 -0.378116 -0.365587 -0.363300 -0.355072 -0.345346 -0.338983 -0.334798 -0.326350 -0.325648 -0.322992 -0.320614 -0.318843 -0.308184 -0.294343 -0.287997 -0.283562 -0.278510 -0.270313 -0.243539 -0.238263 -0.234637 -0.231401 -0.017575 -0.009659 0.006068 0.034122 0.047968 0.064605 0.071455 0.086251 0.098169 0.099810 0.102559 0.108544 0.113432 0.121441 0.132464 0.137195 0.142715 0.145248 0.148743 0.152525 0.162814 0.165650 0.169041 0.170528 0.173710 0.174946 0.178818 0.179874 0.183684 0.185973 0.189604 0.195203 0.198822 0.201506 0.204248 0.216162 0.235207 0.252114 0.258405 0.268422 0.270291 0.274860 0.277385 0.280453 0.281065 0.288706 0.295960 0.302429 0.302764 0.316627 0.323478 0.336738 0.338947 0.363203 0.369794 0.387744 0.391089 0.407920 0.414616 0.426357 0.436767 0.449839 0.466949 0.481570 0.487016 0.498892 0.519834 0.531214 0.536800 0.572395 0.581452 0.650745 0.659950 0.735355 0.756106 0.783718 0.809546 0.827138 0.833344 0.840484 0.859998 0.865552 0.888570 0.889669 0.905742 0.918240 0.938080 0.945729 0.968236 0.988741 0.998172 1.011013 1.026298 1.041000 1.059324 1.069145 1.073870 1.075641 1.076620 1.080391 1.085591 1.093874 1.107016 1.110717 1.127001 1.138521 1.153622 1.165791 1.205095 1.251652 1.259522 1.285530 1.294201 1.334364 1.386061 1.574127 1.631477 1.734475 4.975745 5.017441 5.083201 5.602335 22.456893 22.480904 22.490320 22.499085 22.565965 22.615346 22.622663 22.632256 22.644844 22.656645 31.503414 41.491927 41.500318 41.552809 142.958782 92.156785 29.118404 29.118363 29.118305 22.047814 15.961312 15.961350 15.961150 15.949235 15.956782 15.958818 15.957161 15.956647 15.956739 15.956581 13.065752 12.099580 12.098339 12.103861 2.519291 2.633188 2.640445 2.199022 1.438638 1.530441 1.567376 1.567495 1.473560 1.586220 1.443073 1.440600 1.527146 1.639853 1.196754 1.598371 1.529573 1.069372 1.083903 1.024321 1.112789 1.224523 1.045689 1.359426 1.433262 1.443598 1.176205 1.176031 1.232770 1.239570 1.171627 1.192205 1.335425 1.153406 1.197816 1.807132 1.774385 1.589462 1.662589 1.925262 2.195060 2.154217 2.027768 2.192490 2.120970 1.781203 2.017192 1.932697 1.590774 1.569858 1.362986 1.330996 1.422932 1.179482 1.202060 1.254974 1.385661 1.377390 1.537199 1.229881 1.299820 1.351490 1.244580 1.284683 1.155634 1.189578 1.266492 1.167058 1.068165 0.993850 1.109762 1.003281 1.039898 1.156035 1.358700 1.248882 1.406709 1.393399 1.361000 1.530034 1.409367 1.258751 1.445335 1.362581 1.376856 1.466697 1.442990 1.427723 1.393637 1.386021 1.640548 1.466490 1.388051 1.444491 1.633849 1.534741 1.924871 1.734933 2.262887 2.037680 2.133029 2.538433 1.700673 2.349732 2.655862 2.160217 2.087994 1.958840 2.124337 2.267801 1.945932 1.976619 1.929194 2.041006 2.288612 2.025997 1.960379 2.835849 2.420765 2.684815 2.629368 2.861940 2.796257 3.349671 3.146537 2.861519 2.959983 3.180724 3.061674 3.118525 3.111137 3.030561 3.105580 3.015524 2.917859 2.982971 2.675428 2.832697 2.589170 2.631424 2.625639 2.629366 2.590216 2.645955 2.575897 2.633364 2.735811 2.645979 2.739859 2.754875 2.917860 2.873078 2.947667 2.777122 2.765150 2.722925 2.791180 3.066822 3.610824 4.987712 4.996812 5.277408 9.680675 9.688507 9.726994 22.223871 57.412929 57.406189 57.407677 57.404072 57.408674 57.381736 57.382087 57.380959 57.375152 57.393943 80.060224 105.849189 105.848915 105.844427 369.950329 9.580686444281D+02 PT6954S Tue Jun 6 19:57:31 2017 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 Si O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 1.585971 -0.560859 -0.556233 -0.570442 0.007230 -0.685443 -0.335728 -0.696414 -0.241078 -0.238329 -0.219529 -0.154234 -0.672736 -0.678612 -0.675294 0.293720 0.236077 0.229084 0.208146 0.244583 0.227275 0.193090 0.216248 0.213671 0.224997 0.213657 0.208345 0.205240 0.228378 0.231373 0.209278 0.223381 0.225752 0.205431 0.230817 0.223189 0.00000 -9.95833 -9.95594 -9.95172 -9.94594 -9.94145 -9.91622 -9.89076 -9.88967 -9.88848 -9.88556 -5.15351 -3.56547 -3.56451 -3.56266 -0.93040 -0.90724 -0.90550 -0.83133 -0.73887 -0.68937 -0.68067 -0.67690 -0.65192 -0.56947 -0.56202 -0.55511 -0.55100 -0.49577 -0.46713 -0.44833 -0.43631 -0.42509 -0.42177 -0.41345 -0.40550 -0.39672 -0.37812 -0.36559 -0.36330 -0.35507 -0.34535 -0.33898 -0.33480 -0.32635 -0.32565 -0.32299 -0.32061 -0.31884 -0.30818 -0.29434 -0.28800 -0.28356 -0.27851 -0.27031 -0.24354 -0.23826 -0.23464 -0.23140 -0.01757 -0.00966 0.00607 0.03412 0.04797 0.06460 0.07145 0.08625 0.09817 0.09981 0.10256 0.10854 0.11343 0.12144 0.13246 0.13719 0.14272 0.14525 0.14874 0.15253 0.16281 0.16565 0.16904 0.17053 0.17371 0.17495 0.17882 0.17987 0.18368 0.18597 0.18960 0.19520 0.19882 0.20151 0.20425 0.21616 0.23521 0.25211 0.25840 0.26842 0.27029 0.27486 0.27739 0.28045 0.28107 0.28871 0.29596 0.30243 0.30276 0.31663 0.32348 0.33674 0.33895 0.36320 0.36979 0.38774 0.39109 0.40792 0.41462 0.42636 0.43677 0.44984 0.46695 0.48157 0.48702 0.49889 0.51983 0.53121 0.53680 0.57240 0.58145 0.65074 0.65995 0.73535 0.75611 0.78372 0.80955 0.82714 0.83334 0.84048 0.86000 0.86555 0.88857 0.88967 0.90574 0.91824 0.93808 0.94573 0.96824 0.98874 0.99817 1.01101 1.02630 1.04100 1.05932 1.06914 1.07387 1.07564 1.07662 1.08039 1.08559 1.09387 1.10702 1.11072 1.12700 1.13852 1.15362 1.16579 1.20509 1.25165 1.25952 1.28553 1.29420 1.33436 1.38606 1.57413 1.63148 1.73447 4.97574 5.01744 5.08320 5.60233 22.45689 22.48090 22.49032 22.49909 22.56596 22.61535 22.62266 22.63226 22.64484 22.65664 31.50341 41.49193 41.50032 41.55281 142.95878 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 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 -65.53892 -18.76309 -18.76053 -18.76018 -14.00723 -9.95833 -9.95594 -9.95172 -9.94594 -9.94145 -9.91622 -9.89076 -9.88967 -9.88848 -9.88556 -5.15351 -3.56547 -3.56451 -3.56266 -0.93040 -0.90724 -0.90550 -0.83133 -0.73887 -0.68937 -0.68067 -0.67690 -0.65192 -0.56947 -0.56202 -0.55511 -0.55100 -0.49577 -0.46713 -0.44833 -0.43631 -0.42509 -0.42177 -0.41345 -0.40550 -0.39672 -0.37812 -0.36559 -0.36330 -0.35507 -0.34535 -0.33898 -0.33480 -0.32635 -0.32565 -0.32299 -0.32061 -0.31884 -0.30818 -0.29434 -0.28800 -0.28356 -0.27851 -0.27031 -0.24354 -0.23826 -0.23464 -0.23140 -0.01757 -0.00966 0.00607 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0.06562 -0.00662 0.09314 0.02855 -0.11219 -0.18903 -0.06516 0.15890 -0.10843 -0.34346 0.62170 -0.16858 0.14599 0.16614 -0.06080 0.12401 0.03176 0.25264 -0.01200 -0.05904 -0.03098 -0.07385 -0.07671 -0.47739 -0.06366 -0.01673 -0.61473 0.41520 -0.00724 -0.03785 -0.26804 0.25358 -0.84254 -0.63638 0.40367 0.36874 0.68213 -0.15229 0.17800 0.51899 0.14506 0.23097 0.49268 1.67638 -0.60424 -0.00635 -0.72032 0.49026 0.32559 -0.11904 -0.40890 0.09951 -0.33138 0.17480 0.17926 0.14003 0.19086 -0.09010 0.00062 -0.10300 0.07605 -0.00525 0.16438 0.04030 -0.08655 -0.01391 -0.01106 -0.05973 -0.01004 -0.03314 -0.09000 -0.02415 -0.02939 0.00134 -0.09718 0.07078 -0.06645 -0.00545 0.00077 -0.00382 0.00424 0.00338 0.00181 -0.00313 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74952 1.22060 0.89635 1.08401 0.82771 0.09699 1.97452 1.97328 1.97121 0.01048 0.01129 0.01300 0.43174 0.40848 0.37646 0.14749 0.12932 0.12822 1.13224 0.85967 0.91790 0.95055 1.13061 1.12892 1.19404 0.39914 0.39064 0.48993 1.13225 0.85965 0.91971 0.94786 1.18512 1.07815 1.18648 0.44476 0.34610 0.47891 1.13225 0.85966 0.91754 0.94839 1.10575 1.15118 1.19418 0.37159 0.42395 0.49502 1.16042 0.82964 0.95060 0.75173 0.89798 0.95227 0.86411 0.21211 0.19863 0.21311 1.17422 0.81418 0.69801 0.75957 0.90028 0.86997 0.91049 0.16258 0.15305 0.19390 1.17431 0.81427 0.72308 0.63196 0.88254 0.88148 0.88115 0.08809 0.12525 0.12399 1.17424 0.81434 0.72331 0.69698 0.89395 0.90798 0.90465 0.17776 0.20366 0.19592 1.17445 0.81428 0.74739 0.59101 0.81392 0.84631 0.90424 0.10542 0.09088 0.11765 1.17445 0.81429 0.74814 0.59686 0.86546 0.76332 0.93703 0.13133 0.07115 0.10927 1.17445 0.81430 0.74796 0.59364 0.79957 0.82648 0.93954 0.09820 0.09056 0.12152 1.17466 0.81373 0.78531 0.33337 0.82632 0.86813 0.80533 0.17371 0.15933 0.19046 1.17424 0.81435 0.72805 0.67352 0.91990 0.90392 0.88892 0.20934 0.18580 0.15743 1.17424 0.81434 0.72744 0.67538 0.92658 0.90765 0.87932 0.22155 0.18638 0.14433 1.17424 0.81436 0.72850 0.67143 0.92532 0.89524 0.89194 0.21523 0.17018 0.16302 0.49955 0.21790 0.51184 0.26440 0.51122 0.25622 0.51017 0.28300 0.50943 0.25007 0.51019 0.26630 0.51690 0.28867 0.51613 0.27835 0.51586 0.27712 0.51599 0.26717 0.51531 0.27810 0.51695 0.27788 0.50779 0.29179 0.50891 0.26490 0.50839 0.25836 0.50739 0.28801 0.50924 0.26887 0.50845 0.25979 0.50757 0.29000 0.50872 0.26450 0.50858 0.25993 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 Si O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 1.549326 -0.593636 -0.578992 -0.599506 -0.030591 -0.636246 -0.326131 -0.692791 -0.205553 -0.211301 -0.206225 -0.130339 -0.655470 -0.657208 -0.649451 0.282553 0.223755 0.232561 0.206834 0.240504 0.223514 0.194433 0.205523 0.207023 0.216839 0.206593 0.205172 0.200417 0.226195 0.233255 0.204597 0.221890 0.231752 0.202426 0.226787 0.231493 0.00000 -1.11097747e+00 6.24783992e-01 -3.23641386e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8238 1.5880 -0.8226 3.3425 -96.9489 -88.8927 -109.7986 4.7959 -9.5581 6.6334 1.5979 9.6540 -11.2519 4.7959 -9.5581 6.6334 -28.9126 -14.6300 -8.3041 -8.3143 10.9948 -23.2191 -5.9013 0.8083 -6.6713 16.9059 -2291.9092 -2295.5697 -1259.3209 16.3495 -158.6774 -38.8471 57.8812 -131.8139 72.3255 -730.5604 -628.6704 -596.7779 32.3021 -56.8708 14.8292 0 -962.6036926 6.277E-9 1.219E-4 1.1879678,7.1775328,-8.3655006,3.5656047,-7.1062331,4.9318003 C01 [X(C10H21N1O3Si1)] -1.1109775 0.624784 -0.3236414 @ -0.000039534 -0.000128568 0.000012994 0.000487018 0.000431484 0.000029302 -0.000171309 -0.000268043 0.000009061 -0.000183173 0.000185855 -0.000017408 0.000007449 0.000003712 0.000009153 0.000052741 -0.000039735 -0.000121575 -0.000005484 -0.000024823 0.000012891 0.000029127 -0.000003546 -0.000004021 -0.000310252 -0.000245959 -0.000173299 0.000059243 0.000157267 -0.000040751 0.000397606 -0.000556395 -0.000034206 -0.000037815 0.000000044 0.000012601 0.000058700 -0.000069873 0.000003007 0.000052124 0.000020589 -0.000011888 -0.000169722 0.000212679 0.000045578 -0.000055110 0.000032690 -0.000059222 -0.000013189 -0.000004701 -0.000003378 0.000009508 0.000021567 -0.000015347 -0.000010329 0.000005557 -0.000005827 -0.000004086 -0.000003909 0.000002274 -0.000006333 0.000011279 -0.000011258 0.000084448 0.000052571 0.000114122 -0.000072349 0.000097843 0.000100662 0.000001461 -0.000022056 -0.000002204 0.000028837 -0.000045348 0.000046684 -0.000095528 0.000277502 -0.000015114 -0.000106280 0.000031964 0.000009098 -0.000002300 -0.000023309 0.000043843 -0.000043834 0.000002348 -0.000029954 -0.000001394 -0.000016417 -0.000045328 -0.000001954 -0.000011171 0.000005277 -0.000010087 0.000001601 -0.000002097 -0.000003524 -0.000000350 0.000001946 0.000003859 0.000017724 -0.000016217 0.000025882 -0.000094068 0.000125838 0.000045581 -0.000006003 0.000024764 210.1973999999999 AuxInfo=1/0/N:8,13,14,15,7,9,10,11,12,6,5,2,3,4,1/E:(2,3,4)(6,7,8)(12,13,14)/CRV:9.2,11.1/rA:36SiOOON1CCCCCCC2CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s7;s2;s3;s4;s5s6;s9;s10;s11;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000074199 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H21NO3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1973999999999 0 1 AuxInfo=1/0/N:8,13,14,15,7,9,10,11,12,6,5,2,3,4,1/E:(2,3,4)(6,7,8)(12,13,14)/CRV:9.2,11.1/rA:36SiOOON1CCCCCCC2CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s7;s2;s3;s4;s5s6;s9;s10;s11;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1473.inp" -scrdir="/scratch/" chk=000074199-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 000074199 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 28 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 (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| 0.000893 0.000151 0.081289 0.028557 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.181900e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1195.8988311564 200 456 200 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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 0 210.1973999999999 AuxInfo=1/0/N:8,13,14,15,7,9,10,11,12,6,5,2,3,4,1/E:(2,3,4)(6,7,8)(12,13,14)/CRV:9.2,11.1/rA:36SiOOON1CCCCCCC2CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s7;s2;s3;s4;s5s6;s9;s10;s11;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.712796 0.000000 1.710417 2.678231 0.000000 1.715108 2.864437 2.862062 0.000000 3.800023 5.351925 4.179167 4.018192 0.000000 1.929467 2.973740 3.051781 2.880412 2.662028 0.000000 2.891639 3.328724 3.575411 4.267234 3.554126 1.565217 0.000000 4.302157 4.733045 5.051222 5.450208 3.859424 2.587346 1.541767 0.000000 2.849089 1.470377 4.073748 3.385562 6.297067 3.829036 4.247081 5.418105 0.000000 2.851923 4.122039 1.477703 3.593805 3.785675 3.681046 4.239595 5.522510 5.494220 0.000000 2.866745 3.700600 3.467859 1.473525 5.153712 4.321730 5.650303 6.898213 4.070106 4.053564 0.000000 2.811520 4.246672 3.485142 3.294615 1.195418 1.466912 2.517447 3.076288 5.164351 3.513140 4.611016 0.000000 4.093495 2.420937 4.973174 4.826093 7.616536 5.057662 5.103150 6.228592 1.528451 6.449123 5.348063 6.458514 0.000000 4.080470 5.013128 2.425035 4.800503 5.220946 5.120916 5.479063 6.790604 6.394259 1.527373 4.921931 5.021064 7.118692 0.000000 4.024958 5.117066 4.547492 2.435155 5.210531 5.086678 6.559897 7.641889 5.451123 4.721457 1.529424 4.978975 6.798138 5.602490 0.000000 2.472896 3.207389 3.932164 2.970991 3.190909 1.110097 2.190799 2.795412 3.631522 4.664078 4.436072 2.090149 4.937894 6.112851 5.132421 0.000000 3.104166 3.650126 3.212928 4.622185 3.619214 2.194249 1.106495 2.185461 4.817409 3.667136 5.887138 2.774603 5.563780 4.752933 6.803898 3.101732 0.000000 2.948551 2.770114 3.738546 4.419868 4.556541 2.173887 1.106501 2.187618 3.537209 4.707295 5.734303 3.441048 4.174911 5.817382 6.829279 2.529464 1.773264 0.000000 4.594083 4.891222 5.644242 5.527984 4.288668 2.853599 2.197986 1.106281 5.285679 6.243128 6.996972 3.464067 6.126243 7.583051 7.705050 2.609342 3.110695 2.547292 0.000000 4.688587 5.440353 5.304690 5.678470 3.244792 2.856826 2.198927 1.105053 6.219129 5.490274 7.110398 2.777548 7.154308 6.792803 7.665317 3.155619 2.557118 3.112702 1.787225 0.000000 5.077981 5.283586 5.647121 6.381214 4.802436 3.545960 2.190874 1.104938 5.973009 6.129606 7.802022 4.077553 6.556106 7.255309 8.631199 3.810963 2.520817 2.532885 1.787199 1.786986 0.000000 3.146167 2.124424 4.620370 3.602029 6.070748 3.557267 3.961580 4.885259 1.110305 5.954638 4.525893 4.918691 2.183492 7.027938 5.740324 3.079517 4.746249 3.275656 4.556703 5.709518 5.480296 0.000000 3.104142 2.118294 4.319691 3.078776 6.554075 4.332418 5.046278 6.235045 1.109084 5.669153 3.426147 5.506287 2.186380 6.533840 4.773460 4.077150 5.597656 4.479474 6.070172 6.936678 6.893003 1.794181 0.000000 3.040954 4.534824 2.131242 3.226200 3.483076 3.841421 4.736742 5.929697 5.764894 1.109279 3.527771 3.412429 6.886841 2.188373 3.885661 4.690806 4.343916 5.286296 6.540123 5.789245 6.675539 6.166552 5.764522 0.000000 3.216629 4.515844 2.116138 4.153134 3.236187 3.444809 3.762597 4.865777 5.916721 1.107614 4.874781 3.075998 6.869766 2.184456 5.463547 4.513996 3.047526 4.413223 5.696452 4.705793 5.413859 6.224734 6.242923 1.792117 0.000000 2.966029 3.745752 2.996180 2.128801 5.441284 4.655506 5.821517 7.188378 4.366098 3.503132 1.109472 4.932426 5.463659 4.091515 2.186391 4.995997 5.861566 5.888945 7.436511 7.404003 8.010171 5.014647 3.819575 3.078677 4.476869 0.000000 3.381437 3.733464 4.168718 2.101040 6.051569 4.879663 6.137818 7.381173 3.717029 4.977582 1.107646 5.393677 4.892603 5.767029 2.185289 4.819209 6.481714 6.044632 7.364241 7.717329 8.256350 4.221412 2.842946 4.568474 5.807369 1.797001 0.000000 4.983193 3.393639 5.993075 5.482041 8.413038 5.850515 5.952619 6.946458 2.177878 7.462358 5.922089 7.252583 1.106138 8.160523 7.303101 5.557600 6.519139 5.013692 6.695038 7.894999 7.277604 2.530161 2.532589 7.825346 7.897999 6.153608 5.302658 0.000000 4.336731 2.673339 5.122576 5.367826 7.628827 5.002481 4.711216 5.731215 2.174386 6.571395 6.079746 6.448412 1.103490 7.240755 7.525866 4.949592 5.139277 3.671860 5.673835 6.729779 5.893830 2.528748 3.101554 7.138122 6.838692 6.153825 5.763774 1.795556 0.000000 4.305417 2.666118 4.852314 5.033023 8.017296 5.577827 5.649508 6.913089 2.172095 6.313368 5.315268 6.905205 1.103056 6.762117 6.820532 5.622448 5.930203 4.771646 6.943453 7.793764 7.220555 3.098197 2.531692 6.794232 6.853762 5.229377 4.850017 1.796242 1.787567 0.000000 4.972512 6.046979 3.396657 5.561338 5.412267 5.801334 6.166948 7.350926 7.431463 2.173844 5.645895 5.448530 8.205383 1.106043 6.090290 6.814651 5.380830 6.636273 8.192926 7.203242 7.809490 8.013005 7.551048 2.540515 2.522031 4.841700 6.570150 9.245593 8.311094 7.866619 0.000000 4.253107 5.042730 2.692609 4.725558 5.888142 5.615297 6.122929 7.521237 6.306650 2.177358 4.529212 5.628188 6.987730 1.103621 5.235063 6.508597 5.514586 6.340890 8.225471 7.599050 8.034751 7.056533 6.289139 2.532646 3.102325 3.550668 5.286488 7.979106 7.253287 6.510114 1.795846 0.000000 4.358071 4.996490 2.658480 5.382274 5.744411 5.335825 5.388312 6.701767 6.415864 2.171709 5.623984 5.423020 6.938707 1.103373 6.481138 6.364798 4.550269 5.612252 7.557149 6.802144 7.009259 7.079379 6.701198 3.101540 2.534061 4.795841 6.366171 8.018135 6.927142 6.539166 1.794870 1.788196 0.000000 4.933871 5.877840 5.282070 3.404750 6.244566 6.145588 7.585798 8.715954 6.139786 5.412064 2.178349 6.054799 7.379634 6.064660 1.106392 6.203565 7.784112 7.804335 8.787724 8.753139 9.687889 6.530829 5.345405 4.570176 6.253362 2.540541 2.527819 7.829154 8.189819 7.284010 6.506044 5.526475 6.971789 0.000000 4.075773 5.435324 4.351790 2.707307 4.558840 4.939385 6.397771 7.427694 6.005514 4.191634 2.177933 4.542865 7.379309 5.094495 1.103562 5.144151 6.524998 6.827389 7.600716 7.310462 8.417952 6.263744 5.481365 3.210879 4.849979 2.529196 3.102317 7.991369 7.997194 7.403164 5.422922 4.853943 6.057303 1.796085 0.000000 4.371135 5.415522 5.214351 2.670370 5.247237 5.129324 6.665629 7.591571 5.543778 5.468281 2.174248 5.015435 6.961409 6.505216 1.103356 4.951316 7.066288 6.943247 7.507760 7.603353 8.630100 5.638508 4.848036 4.642874 6.080894 3.101010 2.533819 7.352684 7.692628 7.136729 6.997239 6.229151 7.351152 1.793976 1.787459 0.000000 C10H21NO3Si 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 0 210.1973999999999 AuxInfo=1/0/N:8,13,14,15,7,9,10,11,12,6,5,2,3,4,1/E:(2,3,4)(6,7,8)(12,13,14)/CRV:9.2,11.1/rA:36SiOOON1CCCCCCC2CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s6;s7;s2;s3;s4;s5s6;s9;s10;s11;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4215357 0.4197134 0.3135101 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= 9316 NPrTT= 45527 LenC2= 8565 LenP2D= 26581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.89D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -962.163005153050 -962.208802862373 -0.045797709323 -962.480482015132 -0.271679152759 -961.452392987066 1.028089028066 -962.476128266473 -1.023735279407 -962.603016573646 -0.126888307173 -962.603210487459 -0.000193913813 -962.603686562136 -0.000476074677 -962.603738589848 -0.000052027712 -962.603665215047 0.000073374801 -962.603664726113 0.000000488934 -962.603665623661 -0.000000897548 -962.603665644376 -0.000000020715 -962.603665763554 -0.000000119178 -962.603665764266 -0.000000000712 -962.603665764421 -0.000000000155 -962.603665764408 0.000000000013 -962.603665764 17 9.580686434029e+02 -4.651685392567e+03 1.535114252244e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085743. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.63D-15 1.00D-09 XBig12= 1.58D+02 4.03D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.63D-15 1.00D-09 XBig12= 4.35D+01 1.81D+00. 108 vectors produced by pass 2 Test12= 8.63D-15 1.00D-09 XBig12= 2.13D-01 4.82D-02. 108 vectors produced by pass 3 Test12= 8.63D-15 1.00D-09 XBig12= 9.16D-05 6.53D-04. 50 vectors produced by pass 4 Test12= 8.63D-15 1.00D-09 XBig12= 6.17D-09 1.84D-05. 5 vectors produced by pass 5 Test12= 8.63D-15 1.00D-09 XBig12= 4.75D-13 7.91D-08. 1 vectors produced by pass 6 Test12= 8.63D-15 1.00D-09 XBig12= 2.16D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 488 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.437 -7.493 156.136 -2.609 2.537 127.547 215.995 -25.746 248.879 -8.059 11.534 202.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2156.200S Tue Jun 6 20:06:45 2017 -65.53893 -18.76309 -18.76051 -18.76018 -14.00724 -9.95832 -9.95594 -9.95172 -9.94595 -9.94147 -9.91622 -9.89076 -9.88967 -9.88848 -9.88556 -5.15352 -3.56548 -3.56453 -3.56267 -0.93040 -0.90724 -0.90550 -0.83133 -0.73887 -0.68937 -0.68066 -0.67689 -0.65192 -0.56947 -0.56202 -0.55511 -0.55100 -0.49577 -0.46713 -0.44833 -0.43630 -0.42509 -0.42177 -0.41345 -0.40551 -0.39673 -0.37812 -0.36558 -0.36330 -0.35506 -0.34534 -0.33898 -0.33479 -0.32635 -0.32564 -0.32299 -0.32061 -0.31884 -0.30819 -0.29435 -0.28800 -0.28356 -0.27851 -0.27030 -0.24353 -0.23826 -0.23463 -0.23139 -0.01757 -0.00966 0.00608 0.03416 0.04798 0.06463 0.07146 0.08625 0.09817 0.09982 0.10257 0.10854 0.11343 0.12145 0.13247 0.13719 0.14273 0.14525 0.14875 0.15254 0.16281 0.16565 0.16905 0.17053 0.17371 0.17495 0.17883 0.17988 0.18369 0.18598 0.18962 0.19520 0.19883 0.20152 0.20426 0.21616 0.23521 0.25213 0.25842 0.26842 0.27029 0.27485 0.27736 0.28045 0.28108 0.28869 0.29596 0.30243 0.30277 0.31664 0.32349 0.33674 0.33896 0.36321 0.36981 0.38775 0.39110 0.40793 0.41459 0.42636 0.43680 0.44983 0.46694 0.48161 0.48702 0.49891 0.51982 0.53123 0.53681 0.57245 0.58145 0.65072 0.65992 0.73536 0.75612 0.78368 0.80953 0.82713 0.83333 0.84048 0.86001 0.86555 0.88858 0.88966 0.90574 0.91824 0.93808 0.94573 0.96825 0.98873 0.99815 1.01105 1.02632 1.04101 1.05934 1.06915 1.07388 1.07565 1.07662 1.08040 1.08560 1.09387 1.10701 1.11073 1.12699 1.13855 1.15364 1.16579 1.20508 1.25165 1.25950 1.28555 1.29420 1.33436 1.38604 1.57414 1.63148 1.73455 4.97572 5.01742 5.08320 5.60234 22.45689 22.48090 22.49032 22.49909 22.56596 22.61535 22.62267 22.63226 22.64484 22.65663 31.50341 41.49194 41.50032 41.55282 142.95877 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 Si O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 1.550250 -0.593895 -0.579077 -0.599614 -0.030532 -0.636805 -0.325983 -0.692796 -0.205317 -0.211442 -0.206496 -0.130380 -0.655463 -0.657130 -0.649415 0.282575 0.223774 0.232514 0.206843 0.240503 0.223523 0.194362 0.205492 0.207040 0.216877 0.206676 0.205202 0.200391 0.226196 0.233247 0.204589 0.221869 0.231750 0.202412 0.226778 0.231481 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 Si O O O N C C C C C C C C C C 1.550250 -0.593895 -0.579077 -0.599614 -0.030532 -0.354229 0.130305 -0.021927 0.194537 0.212475 0.205382 -0.130380 0.004370 0.001079 0.011256 0.00000 -1.53128657e-01 1.30094192e+00 1.14452041e-01 1.51437191e+02 -7.49261433e+00 1.56135958e+02 -2.60888041e+00 2.53659883e+00 1.27546547e+02 -49.2732 -23.3075 -12.5828 -7.5439 -6.0181 0.0012 0.0012 0.0013 16.7962 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 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 -49.1957 -22.0337 15.5605 24.2195 30.6173 39.0186 50.2112 62.1506 70.2937 81.3350 102.4310 122.8675 135.4015 160.2008 207.9488 234.7406 241.8276 245.6807 248.2494 259.4085 263.0209 269.9241 280.3361 312.9791 371.6946 418.0873 426.7074 497.5335 545.0287 610.4065 685.7610 708.0747 736.4062 781.7047 798.9334 802.1103 807.0943 886.1328 934.6459 946.3954 947.8871 951.4922 1037.7907 1050.0527 1055.5358 1074.5535 1077.0041 1100.2147 1101.7525 1102.7102 1106.4357 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