Gaussian 09 GINC-KIMIK2146 MFIANCHINI Title Card Required EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (5D, 7F) def2TZVP RM062X def2TZVP FTS #p opt=(ts,noeigentest,calcfc,maxcyc=500) scrf=(solvent=thf,read,smd) pop=(nbo,savenbos) geom=connectivity def2tzvp empiricaldispersion=gd3 int=grid=ultrafine rm062x scf=(save,xqc) nosymm 323.2500609999998 0 1 AuxInfo=1/0/N:7,5,6,26,27,3,4,11,12,2,8,1;18,16,17,14,15,41,42,13,39,40,9/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.1,12.4;1.3,2.3,3.3,4.3,5.3,8.3/rA:46P4C3C3C3C3C3C3O1SiHCCC3C3C3C3C3C3HHHHHHHCCHHHHHHHHHHHOOCCHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;;s9;s1;s1;s9;s13;s13;s14;s15;s16s17;s14;s15;s16;s17;s18;s12;s12;s11;s12s26;s7;s3;s4;s26;s26;s27;s11;s11;s5;s6;s27;s9;s9;s39;s40s41;s41;s41;s42;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25446.inp" -scrdir="/scratch/" nprocshared=12 mem=23GB chk=T0_Theocat_m062xdef2tzvp_373tol.chk #p opt=(ts,noeigentest,calcfc,maxcyc=500) scrf=(solvent=thf,read,smd) 1/5=1,6=500,10=4,11=1,14=-1,18=20,26=4,38=1,40=2,57=2/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=44,7=101,11=2,16=1,25=1,30=1,70=32203,71=2,72=20,74=-55,75=-5,116=1,124=31,140=1/1,2,3 4//1 5/5=2,8=3,13=1,36=1,38=5,53=20/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1,40=1,73=1/1,7 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,6=500,10=4,11=1,14=-1,18=20,26=4/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=44,7=101,11=2,16=1,25=1,30=1,70=32205,71=1,72=20,74=-55,75=-5,116=1,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,36=1,38=5,53=20/2,8 7/30=1/1,2,3,16 1/5=1,6=500,11=1,14=-1,18=20,26=4/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1,73=1/1,7 99/9=1/99 Title Card Required 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 31 12 12 12 12 12 12 16 28 1 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 12 12 1 1 1 1 1 1 1 1 1 1 1 16 16 12 12 1 1 1 1 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 27.9769284 1.0078250 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 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 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 24 26 26 26 27 27 39 40 41 41 41 42 42 2 8 11 12 3 4 5 29 6 30 7 36 7 37 28 9 10 10 13 39 40 26 34 35 24 25 27 14 15 16 19 17 20 18 21 18 22 23 39 27 31 32 33 38 41 42 42 43 44 45 46 1.8099 1.5273 1.8286 1.8351 1.4 1.397 1.3925 1.0938 1.3946 1.0919 1.3965 1.091 1.3938 1.0911 1.0913 2.1941 2.343 1.4985 1.9062 1.6932 1.6992 1.5347 1.101 1.0981 1.1026 1.0981 1.5375 1.4046 1.4015 1.3945 1.092 1.3962 1.0953 1.3964 1.0922 1.3944 1.092 1.092 2.3469 1.5344 1.0983 1.1022 1.1019 1.0984 1.4155 1.4091 1.5393 1.1053 1.1016 1.1012 1.1023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 2 2 2 8 8 11 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 8 8 8 10 10 10 13 13 39 1 1 1 26 26 34 1 1 1 24 24 25 9 9 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 12 11 11 11 27 27 31 12 12 12 26 26 33 9 9 24 9 39 39 39 42 42 43 40 40 40 41 41 45 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 24 26 26 26 26 26 26 27 27 27 27 27 27 39 39 39 40 41 41 41 41 41 41 42 42 42 42 42 42 8 11 12 11 12 12 3 4 4 5 29 29 6 30 30 7 36 36 7 37 37 6 28 28 9 10 13 39 40 13 39 40 39 40 40 26 34 35 34 35 35 24 25 27 25 27 27 14 15 15 16 19 19 17 20 20 18 21 21 18 22 22 17 23 23 39 27 31 32 31 32 32 26 33 38 33 38 38 24 41 41 42 42 43 44 43 44 44 41 45 46 45 46 46 110.6995 109.9223 110.5324 113.4804 115.5095 95.846 121.4768 118.2896 120.2336 119.7861 120.5977 119.6161 119.7527 119.3382 120.9091 119.9564 119.8717 120.1717 120.0214 119.8522 120.1263 120.2498 119.8297 119.9204 122.8415 89.0743 155.228 91.4354 80.2812 95.3833 106.522 148.1292 113.3332 97.1224 95.165 103.9588 108.7229 109.787 111.0937 114.7147 108.3786 104.7395 112.1154 105.4677 108.1325 111.592 114.3955 122.9132 119.3842 117.6765 121.2477 118.6236 120.1251 121.5926 119.209 119.1981 120.0126 120.1187 119.8683 119.7094 120.2379 120.0523 119.7572 120.1308 120.1113 144.8889 106.6966 111.5421 109.5554 112.1105 109.4792 107.4444 107.3691 110.1508 111.0698 109.2849 111.8425 107.1289 99.6802 110.1852 122.7949 109.1629 107.808 109.4912 109.8272 110.1653 111.7194 107.8189 106.5289 109.6285 110.2641 110.9535 110.722 108.7312 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 8 8 11 11 12 12 2 2 11 11 12 12 2 2 2 8 8 8 12 12 12 2 2 2 8 8 8 11 11 11 1 1 4 4 1 1 3 3 2 2 29 29 2 2 30 30 3 3 36 36 4 4 37 37 1 1 1 8 8 10 10 39 39 40 40 8 8 10 10 13 13 40 40 8 10 13 39 1 1 1 34 34 34 35 35 35 1 25 27 1 1 1 24 24 24 25 25 25 9 9 15 15 9 9 14 14 13 13 19 19 13 13 20 20 14 14 21 21 15 15 22 22 12 12 11 11 11 31 31 31 32 32 32 9 9 9 24 24 24 9 9 9 39 39 39 43 43 43 44 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 24 24 26 26 26 26 26 26 26 26 26 39 39 39 39 39 39 40 40 40 41 41 41 41 41 41 41 41 41 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 13 13 39 39 39 39 39 39 39 39 40 40 40 40 26 26 26 26 26 26 26 26 26 24 24 24 27 27 27 27 27 27 27 27 27 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 39 39 27 27 27 27 27 27 27 27 27 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 42 3 4 3 4 3 4 9 10 9 10 9 10 26 34 35 26 34 35 26 34 35 24 25 27 24 25 27 24 25 27 5 29 5 29 6 30 6 30 7 36 7 36 7 37 7 37 6 28 6 28 5 28 5 28 13 39 40 14 15 14 15 14 15 14 15 24 41 24 41 24 41 24 41 42 42 42 42 27 31 32 27 31 32 27 31 32 39 39 39 26 33 38 26 33 38 26 33 38 16 19 16 19 17 20 17 20 18 21 18 21 18 22 18 22 17 23 17 23 16 23 16 23 9 41 12 33 38 12 33 38 12 33 38 42 43 44 42 43 44 41 45 46 40 45 46 40 45 46 40 45 46 -174.3314 5.7467 59.5122 -120.4098 -45.05 135.0281 88.0446 68.6745 -147.8104 -167.1806 -38.5213 -57.8914 -134.1486 -15.7364 102.6708 101.2856 -140.3022 -21.895 -19.8104 98.6018 -142.991 -135.042 -18.0241 107.0783 -8.3915 108.6264 -126.2712 111.1226 -131.8594 -6.757 -179.9312 0.2062 -0.0107 -179.8733 179.9136 -0.1097 -0.0094 179.9673 0.0347 -179.8201 179.8987 0.0438 0.0053 179.8827 -179.971 -0.0936 -0.0389 -179.9325 179.8155 -0.0781 0.0187 179.9123 -179.8583 0.0352 -104.6793 74.3924 169.3876 -100.5555 81.3493 -168.9515 12.9532 80.4552 -97.6401 -18.3285 163.5763 -46.9003 83.4999 29.1123 159.5125 132.6762 -96.9236 -127.27 3.1302 -72.3862 -115.1394 132.5245 18.1889 41.3913 164.1349 -77.0331 -75.3777 47.3659 166.1979 161.2858 -75.9706 42.8614 22.9814 -96.7397 136.6034 31.9726 -86.9342 154.5385 -81.1951 159.8981 41.3708 155.6431 36.7363 -81.791 -177.5548 3.1389 0.571 -178.7353 177.4103 -2.7882 -0.7841 179.0174 -0.0858 -179.8584 179.2102 -0.5624 0.5082 -179.7317 -179.2934 0.4668 -0.2102 -179.896 179.5629 -0.1228 0.0038 179.6896 -179.7569 -0.071 18.5132 -103.2439 -48.743 70.7194 -170.829 -171.1302 -51.6677 66.7838 69.7312 -170.8063 -52.3548 -21.5636 98.2899 -143.5012 95.1801 -144.9664 -26.7576 -32.1111 -152.2353 88.0877 34.5028 153.768 -85.4002 -84.9235 34.3417 155.1735 155.2622 -85.4726 35.3592 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-06 276 276 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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= 61075 NPrTT= 188181 LenC2= 51272 LenP2D= 109175. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 7.69D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. saddle point Step number 10 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01581 0.00040 0.00136 0.00170 0.00222 0.00249 0.00365 0.00398 0.00502 0.00753 0.00934 0.01021 0.01171 0.01199 0.01240 0.01692 0.01715 0.01767 0.01774 0.01940 0.01968 0.02099 0.02103 0.02451 0.02506 0.02543 0.02571 0.02691 0.02710 0.02805 0.02825 0.02852 0.02875 0.02904 0.03039 0.03242 0.03590 0.03715 0.03867 0.03948 0.03973 0.04048 0.04406 0.04569 0.04605 0.04737 0.05125 0.05421 0.05515 0.05860 0.06153 0.06433 0.06581 0.07189 0.07951 0.07964 0.08535 0.08674 0.09349 0.09539 0.10072 0.10539 0.10624 0.11113 0.11200 0.11663 0.11717 0.11787 0.12086 0.12161 0.12507 0.12552 0.13104 0.13416 0.15032 0.15836 0.16191 0.16738 0.17083 0.17174 0.17650 0.18319 0.18715 0.18906 0.18974 0.19020 0.20231 0.21380 0.22041 0.23493 0.24970 0.25182 0.25526 0.25538 0.26338 0.26958 0.27752 0.28459 0.30012 0.30847 0.31828 0.31961 0.31970 0.32052 0.32487 0.32941 0.33091 0.33185 0.33331 0.33429 0.33679 0.34104 0.34357 0.34441 0.34635 0.34637 0.34703 0.34738 0.34797 0.34916 0.37530 0.40314 0.40756 0.40869 0.41451 0.44814 0.45808 0.46099 0.46401 0.46475 0.50185 0.50749 R16 A32 A27 D69 D68 1 0.65492 -0.30970 0.24896 -0.19144 -0.17640 A28 D60 D61 A31 D76 RFO step: Lambda0=1.246674118D-11 Lambda= 0.00000000D+00. 1 2 0.00013901 0.00000001 0.00000000 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 3.40142 2.85193 3.43104 3.44302 2.63469 2.62851 2.61832 2.05053 2.62383 2.04692 2.62727 2.04511 2.62206 2.04518 2.04566 4.15139 4.42491 2.82071 3.58994 3.15362 3.17393 2.89888 2.06436 2.05774 2.06592 2.05765 2.90503 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1.92148 1.94490 1.93432 1.90373 -3.08595 0.04453 0.99031 -2.16239 -0.84020 2.29029 1.43251 1.18181 -2.67414 -2.92485 -0.76708 -1.01779 -2.35846 -0.30084 1.77616 1.73626 -2.48931 -0.41230 -0.36794 1.68969 -2.51650 -2.32937 -0.28255 1.89286 -0.11815 1.92867 -2.17912 1.96288 -2.27348 -0.09808 3.13033 -0.00650 -0.00006 -3.13690 -3.13121 0.00959 -0.00064 3.14016 0.00047 -3.13903 3.13735 -0.00216 0.00093 3.13953 -3.13986 -0.00126 -0.00018 -3.14011 3.13932 -0.00061 -0.00052 3.13941 -3.13911 0.00082 -1.73715 1.37393 3.02348 -1.81974 1.35272 -3.05607 0.11639 1.35578 -1.75494 -0.38115 2.79131 -0.75932 1.47088 0.58666 2.81685 2.36395 -1.68904 -2.16857 0.06163 -1.33714 -1.95696 2.37530 0.32279 0.73951 2.87497 -1.32921 -1.29832 0.83714 2.91615 2.83761 -1.31012 0.76889 0.52496 -1.57014 2.51315 0.54652 -1.52258 2.68762 -1.44226 2.77183 0.69884 2.70067 0.63156 -1.44142 -3.10129 0.04789 0.00996 -3.12404 3.10422 -0.04044 -0.00832 3.13021 -0.00584 3.14001 3.12810 -0.00922 0.00254 3.13984 -3.13600 0.00131 -0.00030 -3.13779 3.13704 -0.00045 0.00193 3.13942 -3.13539 0.00211 0.12846 -1.94738 -0.85307 1.22500 -2.98437 -2.98052 -0.90245 1.17137 1.21552 -2.98960 -0.91578 -0.39297 1.69518 -2.51414 1.55410 -2.64093 -0.56706 -0.57600 -2.67475 1.51701 0.61558 2.69066 -1.46901 -1.45913 0.61594 2.73946 2.70819 -1.49992 0.62360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000781 0.000139 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.863467e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 24 26 26 26 27 27 39 40 41 41 41 42 42 2 8 11 12 3 4 5 29 6 30 7 36 7 37 28 9 10 10 13 39 40 26 34 35 24 25 27 14 15 16 19 17 20 18 21 18 22 23 39 27 31 32 33 38 41 42 42 43 44 45 46 1.8 1.5092 1.8156 1.822 1.3942 1.3909 1.3856 1.0851 1.3885 1.0832 1.3903 1.0822 1.3875 1.0823 1.0825 2.1968 2.3416 1.4927 1.8997 1.6688 1.6796 1.534 1.0924 1.0889 1.0932 1.0889 1.5373 1.3999 1.396 1.388 1.0833 1.3904 1.0861 1.3905 1.0834 1.3876 1.0833 1.0832 2.4869 1.5319 1.0893 1.0933 1.0929 1.0894 1.4217 1.4141 1.533 1.095 1.0918 1.0917 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 2 2 2 8 8 11 1 1 3 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 1 1 8 8 8 10 10 10 13 13 39 1 1 1 26 26 34 1 1 1 24 24 25 9 9 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 12 11 11 11 27 27 31 12 12 12 26 26 33 9 9 24 9 39 39 39 42 42 43 40 40 40 41 41 45 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 24 26 26 26 26 26 26 27 27 27 27 27 27 39 39 39 40 41 41 41 41 41 41 42 42 42 42 42 42 8 11 12 11 12 12 3 4 4 5 29 29 6 30 30 7 36 36 7 37 37 6 28 28 9 10 13 39 40 13 39 40 39 40 40 26 34 35 34 35 35 24 25 27 25 27 27 14 15 15 16 19 19 17 20 20 18 21 21 18 22 22 17 23 23 39 27 31 32 31 32 32 26 33 38 33 38 38 24 41 41 42 42 43 44 43 44 44 41 45 46 45 46 46 111.362 110.0954 110.0669 113.2305 114.9373 96.2368 120.8046 119.2098 119.9825 119.9838 120.4564 119.5592 119.8916 119.5128 120.5956 119.911 119.9405 120.1484 120.0078 119.8267 120.1653 120.2233 119.825 119.9517 121.6158 85.9098 147.5048 95.9303 80.2683 94.3315 103.3148 151.1112 116.549 96.7218 95.4283 103.6401 109.0376 110.2746 110.6611 114.5917 108.4764 105.4665 112.1229 105.4119 107.9819 111.5014 114.0527 123.3295 119.2401 117.408 121.3929 118.9257 119.68 121.7438 119.166 119.09 120.0222 120.1071 119.8702 119.721 120.2402 120.0383 119.7098 120.128 120.1618 143.3994 106.3619 111.3443 109.6662 112.0682 109.6773 107.7166 107.2435 109.9426 111.0866 109.1461 111.9897 107.426 95.8929 110.6078 122.2986 109.2129 106.8989 109.3213 109.4577 110.5117 112.0248 108.5882 106.003 109.3648 110.0924 111.4347 110.8285 109.0757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 8 8 11 11 12 12 2 2 11 11 12 12 2 2 2 8 8 8 12 12 12 2 2 2 8 8 8 11 11 11 1 1 4 4 1 1 3 3 2 2 29 29 2 2 30 30 3 3 36 36 4 4 37 37 1 1 1 8 8 10 10 39 39 40 40 8 8 10 10 13 13 40 40 8 10 13 39 1 1 1 34 34 34 35 35 35 1 25 27 1 1 1 24 24 24 25 25 25 9 9 15 15 9 9 14 14 13 13 19 19 13 13 20 20 14 14 21 21 15 15 22 22 12 12 11 11 11 31 31 31 32 32 32 9 9 9 24 24 24 9 9 9 39 39 39 43 43 43 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 24 24 26 26 26 26 26 26 26 26 26 39 39 39 39 39 39 40 40 40 41 41 41 41 41 41 41 41 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 13 13 39 39 39 39 39 39 39 39 40 40 40 40 26 26 26 26 26 26 26 26 26 24 24 24 27 27 27 27 27 27 27 27 27 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 39 39 27 27 27 27 27 27 27 27 27 41 41 41 41 41 41 42 42 42 42 42 42 42 42 42 42 42 3 4 3 4 3 4 9 10 9 10 9 10 26 34 35 26 34 35 26 34 35 24 25 27 24 25 27 24 25 27 5 29 5 29 6 30 6 30 7 36 7 36 7 37 7 37 6 28 6 28 5 28 5 28 13 39 40 14 15 14 15 14 15 14 15 24 41 24 41 24 41 24 41 42 42 42 42 27 31 32 27 31 32 27 31 32 39 39 39 26 33 38 26 33 38 26 33 38 16 19 16 19 17 20 17 20 18 21 18 21 18 22 18 22 17 23 17 23 16 23 16 23 9 41 12 33 38 12 33 38 12 33 38 42 43 44 42 43 44 41 45 46 40 45 46 40 45 46 40 45 -176.8145 2.5492 56.7384 -123.898 -48.142 131.2216 82.0795 67.716 -153.2145 -167.578 -43.9482 -58.3117 -135.1284 -17.2354 101.768 99.4823 -142.6247 -23.6213 -21.0794 96.8136 -144.183 -133.4658 -16.1912 108.4507 -6.7729 110.5017 -124.8564 112.4619 -130.2635 -5.6216 179.3552 -0.3723 -0.0035 -179.731 -179.4055 0.5492 -0.0365 179.9182 0.027 -179.8536 179.7569 -0.1236 0.053 179.882 -179.9012 -0.0722 -0.0105 -179.9154 179.8698 -0.0351 -0.0296 179.8751 -179.858 0.0468 -99.5264 78.7235 173.2363 -104.2608 77.5091 -175.0953 6.6745 77.6853 -100.5449 -21.8335 159.9363 -43.5092 84.2762 33.6097 161.3951 135.4398 -96.7748 -124.2536 3.5318 -76.6113 -112.1277 136.094 18.4949 42.3698 164.7227 -76.159 -74.389 47.964 167.0823 162.582 -75.065 44.0533 30.0747 -89.9662 143.9889 31.3153 -87.2355 153.9909 -82.6329 158.8164 40.0427 154.739 36.1882 -82.5854 -177.6897 2.7451 0.5708 -178.9945 177.8568 -2.3182 -0.4775 179.3474 -0.3343 179.9097 179.2277 -0.5283 0.146 179.9003 -179.679 0.0753 -0.0175 -179.7828 179.7391 -0.0262 0.1104 179.8756 -179.6444 0.1208 7.3678 -111.5697 -48.8782 70.1867 -170.9921 -170.7722 -51.7072 67.114 69.6432 -171.2919 -52.4707 -22.5168 97.1257 -144.0506 89.043 -151.3146 -32.4908 -33.0029 -153.2528 86.9171 35.2716 154.1648 -84.1665 -83.6009 35.2923 156.961 155.169 -85.9378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0034386955 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.2500609999998 AuxInfo=1/0/N:7,5,6,26,27,3,4,11,12,2,8,1;18,16,17,14,15,41,42,13,39,40,9/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.1,12.4;1.3,2.3,3.3,4.3,5.3,8.3/rA:46P4C3C3C3C3C3C3O1SiHCCC3C3C3C3C3C3HHHHHHHCCHHHHHHHHHHHOOCCHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;;s9;s1;s1;s9;s13;s13;s14;s15;s16s17;s14;s15;s16;s17;s18;s12;s12;s11;s12s26;s7;s3;s4;s26;s26;s27;s11;s11;s5;s6;s27;s9;s9;s39;s40s41;s41;s41;s42;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.809867 0.000000 2.807418 1.399979 0.000000 2.761089 1.396965 2.425070 0.000000 4.098238 2.415725 1.392471 2.795117 0.000000 4.068018 2.414571 2.793985 1.394626 2.419534 0.000000 4.594704 2.785258 2.414780 2.415145 1.396489 1.393843 0.000000 1.527299 2.749976 4.043836 3.021241 5.162650 4.411080 5.309049 0.000000 3.283528 4.161819 5.376167 4.127952 6.335481 5.321485 6.310847 2.194129 0.000000 2.776072 3.162768 4.210146 3.222231 5.076641 4.296250 5.111058 2.342982 1.498515 0.000000 1.828624 2.979081 3.508419 4.023545 4.798422 5.187297 5.504901 2.811060 4.828880 4.569820 0.000000 1.835062 2.995467 3.408899 4.142955 4.735981 5.289131 5.530683 2.848529 3.696822 3.050201 2.719355 0.000000 5.039532 5.530331 6.667985 5.185302 7.386761 6.086474 7.130120 4.005363 1.906194 2.532805 6.689256 5.305101 0.000000 6.162258 6.747535 7.956503 6.298172 8.667673 7.180656 8.320903 4.935930 2.918212 3.868482 7.689991 6.517502 1.404562 0.000000 5.530872 5.690589 6.633375 5.325488 7.178162 5.994430 6.890419 4.799086 2.866981 2.764649 7.303635 5.592568 1.401534 2.401204 0.000000 7.432933 7.864342 9.011049 7.322527 9.603219 8.045070 9.163307 6.267359 4.219413 4.955445 9.023268 7.708527 2.439172 1.394516 2.779391 0.000000 6.918869 6.977570 7.864413 6.504943 8.280028 7.005766 7.884304 6.163075 4.187401 4.150638 8.697431 6.941938 2.442143 2.785957 1.396231 2.413884 0.000000 7.761287 7.966522 8.972577 7.415071 9.432525 7.970055 8.970254 6.792022 4.726472 5.070530 9.472394 7.893452 2.821580 2.417132 2.413179 1.396370 1.394363 0.000000 6.186326 6.958978 8.246540 6.537621 9.044348 7.524204 8.722542 4.817181 3.032902 4.275610 7.538886 6.667971 2.152883 1.092035 3.389387 2.160054 3.877916 3.407819 0.000000 5.019530 5.004489 5.797776 4.758689 6.302530 5.365432 6.107073 4.576428 2.957239 2.293665 6.829165 4.953478 2.159221 3.396926 1.095302 3.874615 2.154350 3.401382 4.296779 0.000000 8.314898 8.809722 10.000088 8.229045 10.601308 8.955280 10.122559 7.061304 5.078012 5.951289 9.830821 8.643298 3.426176 2.160141 3.871595 1.092223 3.403630 2.159137 2.490684 4.966798 0.000000 7.478462 7.354772 8.089290 6.893771 8.374728 7.230073 7.971501 6.892793 5.027733 4.723862 9.288788 7.389984 3.428132 3.877926 2.162748 3.404969 1.091977 2.159093 4.969868 2.480509 4.306993 0.000000 8.831560 8.970259 9.936514 8.374285 10.323075 8.834031 9.808438 7.877089 5.818302 6.119934 10.555032 8.933528 3.913553 3.407535 3.404812 2.161730 2.159718 1.091973 4.310821 4.303503 2.488452 2.489037 0.000000 2.369114 3.759248 4.385569 4.698475 5.678085 5.924105 6.336526 2.796474 3.116251 2.815760 3.338061 1.102583 4.689007 5.811888 5.098430 7.007537 6.426693 7.272795 5.922486 4.609656 7.900791 6.960193 8.314731 0.000000 2.467888 2.990233 3.127812 4.103928 4.301154 5.055174 5.135186 3.503813 4.008052 3.004013 3.569553 1.098086 5.342394 6.659460 5.347671 7.729992 6.629218 7.718382 6.980532 4.544395 8.730686 6.926120 8.710056 1.781875 0.000000 2.655778 4.070774 4.407161 5.253990 5.769065 6.439117 6.654252 3.588667 5.206745 5.032955 1.534712 2.475191 7.068835 8.062464 7.673687 9.390318 9.058987 9.836471 7.907449 7.193107 10.193242 9.639615 10.915189 2.915817 3.436673 0.000000 2.690010 3.851911 3.937884 5.159855 5.286208 6.249171 6.300521 3.865093 5.055606 4.562356 2.462258 1.537470 6.755448 7.898891 7.110923 9.131057 8.456729 9.379382 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3.56480 3.57277 3.58119 3.58546 3.60197 3.61185 3.62574 3.65405 3.65863 3.65940 3.66619 3.67326 3.68433 3.69613 3.71662 3.72229 3.73866 3.74201 3.74563 3.75089 3.77979 3.78550 3.81249 3.81741 3.84413 3.84921 3.86310 3.86847 3.91113 3.91443 3.91776 3.93091 3.93502 3.94231 3.97487 3.97921 3.99204 4.00288 4.01416 4.02002 4.02437 4.02803 4.04979 4.05222 4.05705 4.06671 4.08760 4.09896 4.10524 4.11503 4.13128 4.14390 4.15484 4.15584 4.15799 4.15881 4.16522 4.17069 4.17865 4.17923 4.20107 4.21332 4.21452 4.22594 4.24089 4.25122 4.25884 4.26720 4.26858 4.29859 4.30898 4.31770 4.33022 4.34033 4.35635 4.35879 4.37296 4.39811 4.41411 4.46883 4.52743 4.54628 4.55848 4.56604 4.57044 4.58020 4.59012 4.59785 4.60644 4.62663 4.62752 4.63549 4.65775 4.66014 4.68246 4.76074 4.79484 4.80526 4.81438 4.83577 4.83757 4.83999 4.85881 4.88128 4.91286 5.08431 5.08935 5.09186 5.10466 5.21801 5.22019 5.22475 5.23246 5.24978 5.25624 5.26809 5.27226 5.28308 5.29759 5.30960 5.31789 5.34545 5.38706 5.40050 5.41136 5.44813 5.45779 5.46802 5.47700 5.50368 5.54365 5.55933 5.75864 5.84130 5.86418 5.92514 5.99230 6.02851 6.47225 6.54016 6.62431 6.64122 6.67146 6.68649 6.76586 6.80469 6.81551 6.85344 6.88278 6.91084 6.96224 7.02744 7.10662 7.15334 7.18911 7.21673 7.83958 8.03309 8.25291 11.94131 16.59965 22.09299 22.15240 22.45313 22.48490 22.55104 22.59626 22.60899 22.64434 22.65254 22.67138 22.67888 22.68400 22.77138 22.77832 22.84745 22.86060 23.18674 23.19796 44.11928 44.16987 44.23451 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 P C C C C C C O Si H C C C C C C C C H H H H H H H C C H H H H H H H H H H H O O C C H H H H 0.667109 -0.022838 -0.206427 -0.170391 -0.171692 -0.160773 -0.149613 -0.602095 0.661309 -0.075213 -0.388835 -0.446672 -0.125044 -0.178565 -0.193955 -0.180688 -0.189033 -0.153886 0.168677 0.155369 0.157618 0.158565 0.161125 0.217033 0.204175 -0.263340 -0.283378 0.172805 0.193192 0.203603 0.163283 0.168888 0.169798 0.201863 0.187967 0.171942 0.172866 0.165117 -0.430416 -0.427536 -0.122394 -0.085842 0.129580 0.123860 0.127890 0.124992 0.00000 8.5932 2.1276 -0.2295 8.8556 -133.5445 -132.3128 -155.5093 -0.3224 -3.0021 -1.7438 6.9110 8.1428 -15.0538 -0.3224 -3.0021 -1.7438 122.4652 16.0811 23.0885 52.9842 -3.9274 -11.3849 33.2150 4.4929 27.9726 7.2490 -7194.1519 -3469.7302 -1205.7527 -493.5522 -483.5761 -345.2282 -94.6088 -539.9138 -181.5141 -1845.7652 -1524.0310 -848.7678 -164.2968 -194.8346 -251.6908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.2500609999998 AuxInfo=1/0/N:7,5,6,26,27,3,4,11,12,2,8,1;18,16,17,14,15,41,42,13,39,40,9/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.1,12.4;1.3,2.3,3.3,4.3,5.3,8.3/rA:46P4C3C3C3C3C3C3O1SiHCCC3C3C3C3C3C3HHHHHHHCCHHHHHHHHHHHOOCCHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;;s9;s1;s1;s9;s13;s13;s14;s15;s16s17;s14;s15;s16;s17;s18;s12;s12;s11;s12s26;s7;s3;s4;s26;s26;s27;s11;s11;s5;s6;s27;s9;s9;s39;s40s41;s41;s41;s42;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.799956 0.000000 2.784602 1.394218 0.000000 2.760105 1.390947 2.411812 0.000000 4.073293 2.407161 1.385554 2.781766 0.000000 4.058176 2.405729 2.779649 1.388469 2.408370 0.000000 4.575406 2.775597 2.402874 2.404185 1.390290 1.387535 0.000000 1.509175 2.737961 4.019529 3.035082 5.143904 4.420484 5.304123 0.000000 3.252634 4.055159 5.282362 3.971634 6.213678 5.149525 6.156062 2.196823 0.000000 2.693771 3.047456 4.098093 3.102914 4.958152 4.176300 4.989025 2.341561 1.492656 0.000000 1.815627 2.963451 3.456475 4.039349 4.752778 5.192870 5.484890 2.781307 4.822843 4.481779 0.000000 1.821967 2.968146 3.388466 4.095759 4.697055 5.231332 5.476462 2.813510 3.679232 2.929871 2.708287 0.000000 4.919133 5.236499 6.394907 4.755742 7.034565 5.590256 6.681488 3.933808 1.899716 2.503053 6.603138 5.285753 0.000000 6.068612 6.473822 7.695144 5.887910 8.317518 6.684987 7.867280 4.887488 2.913953 3.845773 7.645377 6.517077 1.399907 0.000000 5.344569 5.279438 6.239695 4.737312 6.671095 5.296027 6.248359 4.681850 2.854589 2.712420 7.136524 5.550728 1.396018 2.389105 0.000000 7.301114 7.513244 8.666492 6.804154 9.138980 7.400640 8.563122 6.190750 4.208225 4.918862 8.938086 7.700623 2.431132 1.387955 2.766082 0.000000 6.711207 6.509119 7.399451 5.833569 7.664074 6.169035 7.097279 6.032105 4.171275 4.093366 8.507468 6.901005 2.434061 2.772640 1.390433 2.402370 0.000000 7.579924 7.530576 8.538404 6.782662 8.849781 7.174339 8.220692 6.679791 4.711282 5.020283 9.322481 7.868585 2.812908 2.406475 2.402457 1.390491 1.387597 0.000000 6.150890 6.776130 8.071767 6.250472 8.799591 7.170043 8.398518 4.816966 3.036275 4.270183 7.565249 6.687380 2.144805 1.083273 3.372149 2.142164 3.855850 3.386129 0.000000 4.808686 4.569797 5.381008 4.156824 5.777140 4.661101 5.453847 4.444243 2.940537 2.231563 6.623307 4.890139 2.146205 3.377033 1.086068 3.852090 2.140379 3.381353 4.274142 0.000000 8.193683 8.472337 9.665240 7.731577 10.146089 8.329047 9.533848 6.992117 5.060460 5.911673 9.765245 8.637721 3.409628 2.146837 3.849519 1.083444 3.384164 2.146606 2.467837 4.935524 0.000000 7.235806 6.829559 7.555947 6.154517 7.663720 6.289083 7.067200 6.737158 5.002962 4.654434 9.050313 7.332064 3.411584 3.855917 2.150350 3.385611 1.083295 2.145664 4.939110 2.464071 4.280681 0.000000 8.630485 8.497817 9.458283 7.696291 9.677374 7.967501 8.979965 7.749969 5.794314 6.059723 10.383047 8.900906 3.896083 3.388678 3.386370 2.149117 2.146871 1.083176 4.280604 4.276552 2.473769 2.474108 0.000000 2.361584 3.725375 4.357664 4.641919 5.630025 5.854537 6.270978 2.771411 3.133965 2.718023 3.340734 1.093236 4.763285 5.900925 5.177917 7.108729 6.521573 7.377625 6.006662 4.668416 7.998892 7.048439 8.418977 0.000000 2.449369 2.953090 3.106307 4.034387 4.253206 4.972190 5.061123 3.476268 3.973370 2.878486 3.539734 1.088861 5.293382 6.619359 5.279392 7.678582 6.555636 7.653155 6.957535 4.464575 8.677328 6.839074 8.635182 1.765153 0.000000 2.638817 4.058085 4.376271 5.254170 5.736291 6.431889 6.633229 3.537567 5.214833 4.933469 1.534020 2.471067 7.068421 8.106220 7.625303 9.422810 9.013404 9.829293 7.994147 7.102942 10.243357 9.560905 10.899753 2.918147 3.419150 0.000000 2.677963 3.840888 3.922971 5.141034 5.258099 6.220381 6.267957 3.821761 5.051173 4.445350 2.454380 1.537278 6.758496 7.933621 7.084229 9.161859 8.436340 9.386325 8.000567 6.422883 10.065129 8.859942 10.424475 2.188687 2.216599 1.531914 0.000000 5.657899 3.858111 3.382668 3.384944 2.145177 2.144044 1.082515 6.352992 7.101913 5.928489 6.524708 6.513341 7.451837 8.594196 6.896831 9.169525 7.593336 8.717035 9.182128 6.112904 10.125227 7.442930 9.385754 7.308867 6.030928 7.675553 7.282028 0.000000 2.930355 2.157534 1.085093 3.398004 2.140226 3.864718 3.384039 4.368892 5.717530 4.556787 3.214412 3.082999 6.992511 8.314825 6.884451 9.342909 8.091539 9.246090 8.647965 5.998152 10.346831 8.253792 10.188852 4.154027 2.823337 3.837978 3.243802 4.275070 0.000000 2.872549 2.142997 3.390402 1.083185 3.864913 2.152232 3.389707 2.574546 3.319368 2.819361 4.240661 4.337829 4.039301 5.039209 4.245782 5.998706 5.348101 6.133361 5.318341 3.896631 6.866934 5.827581 7.073941 4.656812 4.436183 5.442498 5.480375 4.284797 4.289440 0.000000 3.627654 4.867152 4.985694 6.097600 6.280856 7.195655 7.272978 4.555939 6.296067 6.008745 2.180897 3.441769 8.155159 9.178663 8.707296 10.502808 10.094362 10.917884 9.034709 8.162871 11.311412 10.624632 11.988185 3.926421 4.291495 1.089337 2.188005 8.274367 4.313132 6.353171 0.000000 2.955225 4.629189 5.181689 5.681124 6.559744 6.962388 7.336647 3.399708 4.891748 4.911041 2.162696 2.777278 6.782177 7.693343 7.500886 9.044423 8.883796 9.577736 7.466364 7.112560 9.794890 9.526025 10.656802 2.805261 3.838391 1.093262 2.160986 8.404673 4.761724 5.670543 1.762584 0.000000 3.114319 3.801368 3.494198 5.181362 4.724823 6.079152 5.889620 4.481749 5.795821 4.977533 2.756135 2.168824 7.412851 8.659300 7.585493 9.838649 8.906029 9.950453 8.807376 6.814300 10.785250 9.225534 10.964032 3.062425 2.436353 2.153943 1.092919 6.837530 2.600898 5.717753 2.466110 3.054121 0.000000 2.404951 2.894074 2.982534 4.043199 4.164795 4.979525 5.028270 3.594902 5.619393 5.061836 1.092410 3.225982 7.299718 8.408693 7.684303 9.649624 9.024609 9.926660 8.409850 7.069037 10.515859 9.471835 10.963041 4.074007 3.820930 2.174658 2.814951 6.004832 2.631523 4.480739 2.459474 3.064006 2.675691 0.000000 2.419174 3.536798 4.215422 4.341935 5.413589 5.513864 5.967187 2.853953 5.011227 4.940669 1.088909 3.611152 6.787500 7.685848 7.473173 9.005532 8.826536 9.517388 7.477816 7.088745 9.752444 9.452691 10.580144 4.054083 4.498460 2.220185 3.430508 6.985638 4.135456 4.346765 2.678400 2.474169 3.813110 1.770041 0.000000 4.926455 3.388234 2.141905 3.863990 1.082226 3.389109 2.148366 6.111977 7.188209 5.880130 5.406027 5.320010 8.006629 9.315331 7.566324 10.107605 8.515106 9.749146 9.824930 6.618243 11.130881 8.426067 10.544797 6.310895 4.793131 6.257979 5.684220 2.472223 2.461003 4.947134 6.673233 7.170096 4.975338 4.683042 6.129742 0.000000 4.903366 3.385905 3.861908 2.143348 3.389692 1.082261 2.146093 5.003969 5.491024 4.675980 6.082838 6.142237 5.627085 6.572760 5.288977 7.142438 5.976328 6.876466 7.087274 4.803632 8.010952 6.072885 7.584391 6.663398 5.896036 7.362380 7.207292 2.471835 4.946972 2.478084 8.151495 7.815330 7.125323 5.930859 6.285911 4.283721 0.000000 3.626553 4.850102 4.905891 6.120016 6.203043 7.202204 7.236553 4.588003 5.525213 5.011699 3.427831 2.180603 7.191917 8.324669 7.525644 9.537016 8.847821 9.772242 8.372658 6.891923 10.418706 9.269066 10.797400 2.431718 2.718850 2.187075 1.089390 8.233256 4.176732 6.411964 2.600890 2.477868 1.759079 3.837606 4.310555 6.562316 8.177626 0.000000 3.682482 4.943726 6.003041 5.246492 7.114778 6.492331 7.325081 2.892845 1.668822 2.482004 4.946794 3.427102 3.037744 3.809557 3.930714 5.068446 5.164899 5.640008 3.743252 3.964676 5.818889 5.965759 6.687868 2.486881 3.873765 4.833481 4.584875 8.319985 6.156628 4.757518 5.869257 4.289439 5.509146 5.869690 5.220078 7.986360 6.978701 4.746132 0.000000 3.991160 4.959009 6.307775 4.726520 7.254756 5.935582 7.094360 2.529743 1.679569 3.072305 5.178905 4.794447 2.678957 2.956232 3.975151 4.324962 5.083383 5.224894 2.499159 4.350888 4.897650 6.055615 6.266032 4.232056 5.336482 5.667678 5.927098 8.034053 6.770460 3.831653 6.672263 5.147135 6.755681 6.079803 5.009331 8.282365 6.134767 6.418994 2.477141 0.000000 4.455638 5.904463 7.043758 6.162960 8.207722 7.468975 8.392212 3.421554 2.544855 3.722833 5.380104 4.410662 3.781867 4.115704 4.935075 5.407758 6.061971 6.260768 3.667611 5.171999 5.942510 6.975173 7.280248 3.461808 5.061305 5.199100 5.297343 9.406050 7.175223 5.534286 6.142606 4.410509 6.317106 6.413201 5.408308 9.109318 7.897021 5.390742 1.421688 2.354782 0.000000 4.224335 5.583702 6.861541 5.644181 7.971555 6.955095 8.010490 2.877129 2.526623 3.865708 5.037730 4.789852 3.817969 4.016011 5.114016 5.374660 6.245732 6.354621 3.376770 5.420881 5.839554 7.218046 7.384594 4.084419 5.531712 5.225641 5.654920 9.011809 7.131915 4.860641 6.147766 4.480114 6.611165 6.064228 4.795180 8.947598 7.284015 5.991917 2.374506 1.414104 1.532983 0.000000 5.465676 6.811269 7.962751 6.955441 9.070405 8.203948 9.175906 4.382357 3.087317 4.341044 6.468372 5.353307 3.799384 3.822965 4.972163 4.978392 5.915466 5.917748 3.302920 5.386073 5.382309 6.865568 6.867610 4.357441 5.897144 6.269993 6.290818 10.154452 8.134243 6.266306 7.203384 5.465814 7.306590 7.493145 6.487077 9.981788 8.543695 6.305989 2.061645 2.812262 1.095003 2.173808 0.000000 4.642048 6.266639 7.300195 6.726799 8.553872 8.073165 8.893121 3.837638 3.425331 4.394306 5.255185 4.369086 4.812447 5.199984 5.889588 6.475311 7.047897 7.300826 4.740380 6.015366 6.994283 7.917120 8.314352 3.395029 5.132864 4.795315 4.965240 9.939294 7.275891 6.200422 5.633445 3.884849 6.040105 6.315223 5.299691 9.392264 8.601077 4.899186 2.060869 3.287622 1.091750 2.190253 1.775697 0.000000 5.254961 6.580793 7.884698 6.544555 8.967828 7.819563 8.937783 3.871847 3.452125 4.868179 5.939569 5.863983 4.409419 4.266800 5.779684 5.530024 6.775372 6.670083 3.404348 6.231305 5.797853 7.802925 7.638470 5.138402 6.620162 6.121405 6.658680 9.916121 8.177549 5.683308 6.974293 5.302429 7.632056 6.972032 5.564985 9.961583 8.057859 6.953370 3.297194 2.053135 2.182912 1.091727 2.396940 2.719052 0.000000 3.682489 5.174233 6.406096 5.388990 7.580226 6.745995 7.724767 2.455413 2.980311 4.057268 4.173546 4.404338 4.561186 4.937460 5.763493 6.314999 6.986603 7.221910 4.364126 5.909396 6.828176 7.905469 8.273036 3.852665 5.282085 4.393986 5.054122 8.756898 6.601739 4.698847 5.250573 3.641081 5.991965 5.219578 3.820498 8.526787 7.171674 5.464518 2.839907 2.063503 2.176710 1.093557 3.056324 2.413335 1.779912 0.000000 0.3068600 0.1669374 0.1217886 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 961 961 962 962 962 MxSgAt= 46 MxSgA2= 46. def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F Grimme-D3 -0.0034786172 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F Grimme-D3 -0.0034990659 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F Grimme-D3 -0.0035255739 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F Grimme-D3 -0.0035286525 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F Grimme-D3 -0.0035229718 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F Grimme-D3 -0.0035213400 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F Grimme-D3 -0.0035216145 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F Grimme-D3 -0.0035222688 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F Grimme-D3 -0.0035218509 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 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= 61075 NPrTT= 188181 LenC2= 51670 LenP2D= 110088. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 863 RedAO= T EigKep= 6.99D-06 NBF= 863 NBsUse= 863 1.00D-06 EigRej= -1.00D+00 NBFU= 863 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 963 963 963 963 963 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1555.65440483792 -1556.00305174245 -0.348646904533 -1556.34428184380 -0.341230101344 -1556.35833126126 -0.014049417465 -1556.36281200945 -0.004480748190 -1556.36294651666 -0.000134507202 -1556.36295907781 -0.000012561151 -1556.36295982389 -0.000000746081 -1556.36295989128 -0.000000067396 -1556.36295989837 -0.000000007090 -1556.36295989888 -0.000000000509 -1556.36295989883 0.000000000054 -1556.36295990 12 1.550057178870e+03 -8.247123030385e+03 2.846171244565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Direct CPHF calculation. 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= 3087006417 using IRadAn= 1. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 135 vectors produced by pass 0 Test12= 7.09D-14 1.00D-09 XBig12= 1.04D-01 8.56D-02. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 7.09D-14 1.00D-09 XBig12= 4.06D-02 3.27D-02. 135 vectors produced by pass 2 Test12= 7.09D-14 1.00D-09 XBig12= 8.08D-04 3.71D-03. 135 vectors produced by pass 3 Test12= 7.09D-14 1.00D-09 XBig12= 9.05D-06 1.92D-04. 135 vectors produced by pass 4 Test12= 7.09D-14 1.00D-09 XBig12= 8.18D-08 2.71D-05. 135 vectors produced by pass 5 Test12= 7.09D-14 1.00D-09 XBig12= 5.04D-10 1.83D-06. 113 vectors produced by pass 6 Test12= 7.09D-14 1.00D-09 XBig12= 2.37D-12 1.00D-07. 22 vectors produced by pass 7 Test12= 7.09D-14 1.00D-09 XBig12= 1.03D-14 7.04D-09. 16 vectors produced by pass 8 Test12= 7.09D-14 1.00D-09 XBig12= 7.60D-15 9.96D-09. 6 vectors produced by pass 9 Test12= 7.09D-14 1.00D-09 XBig12= 5.61D-15 5.50D-09. 6 vectors produced by pass 10 Test12= 7.09D-14 1.00D-09 XBig12= 1.77D-14 1.03D-08. 4 vectors produced by pass 11 Test12= 7.09D-14 1.00D-09 XBig12= 5.04D-15 4.57D-09. 4 vectors produced by pass 12 Test12= 7.09D-14 1.00D-09 XBig12= 5.56D-15 4.06D-09. 4 vectors produced by pass 13 Test12= 7.09D-14 1.00D-09 XBig12= 5.40D-15 4.43D-09. 4 vectors produced by pass 14 Test12= 7.09D-14 1.00D-09 XBig12= 6.82D-15 6.22D-09. 3 vectors produced by pass 15 Test12= 7.09D-14 1.00D-09 XBig12= 2.45D-15 3.92D-09. 3 vectors produced by pass 16 Test12= 7.09D-14 1.00D-09 XBig12= 3.79D-15 4.09D-09. 3 vectors produced by pass 17 Test12= 7.09D-14 1.00D-09 XBig12= 4.30D-15 4.54D-09. 3 vectors produced by pass 18 Test12= 7.09D-14 1.00D-09 XBig12= 6.18D-15 3.99D-09. 3 vectors produced by pass 19 Test12= 7.09D-14 1.00D-09 XBig12= 7.23D-15 5.97D-09. 3 vectors produced by pass 20 Test12= 7.09D-14 1.00D-09 XBig12= 5.81D-15 4.93D-09. 3 vectors produced by pass 21 Test12= 7.09D-14 1.00D-09 XBig12= 4.94D-15 4.94D-09. 3 vectors produced by pass 22 Test12= 7.09D-14 1.00D-09 XBig12= 5.18D-15 4.42D-09. 3 vectors produced by pass 23 Test12= 7.09D-14 1.00D-09 XBig12= 4.80D-15 4.18D-09. 2 vectors produced by pass 24 Test12= 7.09D-14 1.00D-09 XBig12= 2.11D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 1018 with 141 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 336.860 1.516 333.087 -20.462 -20.197 274.168 3.38080798e+00 8.37073003e-01 -9.02747897e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 15 6 6 6 6 6 6 8 14 1 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 6 6 1 1 1 1 1 1 1 1 1 1 1 8 8 6 6 1 1 1 1 -0.008662713 -0.004795496 0.004300834 -0.000829071 0.000585527 0.000477698 -0.000180651 0.000684303 0.000337231 0.000366531 0.000773416 -0.000263001 0.000042666 -0.000655856 -0.000190377 0.000057188 0.000100237 0.000030644 -0.000183345 -0.000332677 -0.000007891 0.016840206 0.007032237 -0.007167819 0.000805145 -0.015434675 -0.000040098 -0.001870830 -0.002376069 0.001582194 -0.001065387 0.002652874 0.004034346 -0.005733668 0.001480385 0.000031773 -0.001373220 0.000780212 -0.000077849 -0.000639500 0.000237061 -0.000293370 -0.000128576 0.000150318 -0.000126423 0.000064696 -0.000082034 0.000219432 -0.000085171 -0.000160497 0.000022894 0.000309610 0.000061884 -0.000138871 -0.001340722 0.004316009 -0.004173955 -0.004972355 -0.002954636 0.001975645 0.004763391 0.002893136 -0.002114117 0.000594778 -0.004437518 0.003906311 0.005508111 -0.001625309 0.001836201 0.004530310 0.003835469 0.000754911 0.000879343 -0.004453759 0.003852881 0.000828700 -0.005022506 0.000492960 0.004079356 0.000501567 -0.003553146 -0.000106534 -0.005947890 -0.000793635 -0.004517341 0.002396407 0.003321603 0.004365404 0.003662357 -0.002521648 -0.005400971 0.002086233 -0.000758436 0.003066272 0.004558276 -0.000257766 -0.003990872 -0.003835756 0.000913267 -0.003708153 -0.003881772 -0.000927670 0.001447015 0.002164631 -0.005262961 -0.004418036 -0.003215730 0.002538017 0.004316142 -0.002677551 -0.003238904 -0.000851896 0.003556752 0.004448386 -0.004500003 0.011273011 0.003865258 0.001180399 0.009317901 -0.007530246 -0.001701364 -0.008458787 0.000524562 0.004423961 -0.005944545 0.002594878 0.004483237 0.003279225 0.001796589 -0.003827173 0.004115688 0.000877058 0.002415041 0.004266143 -0.002861883 -0.005279950 -0.000468194 -0.002435511 0.016840206 0.003883212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1556.36589524299 -1556.36589767827 -0.000002435283 -1556.36589778880 -0.000000110529 -1556.36589779354 -0.000000004736 -1556.36589779637 -0.000000002834 -1556.36589779649 -0.000000000120 -1556.36589780 6 1.550708431980e+03 -8.280577014556e+03 2.862548901551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2893090 IEndB= 2893090 NGot= 3087007744 MDV= 3085076341 LenX= 3085076341 LenY= 3084118879 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) PT622164.300S Fri Mar 9 16:59:05 2018 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 11 12 13 14 15 16 17 18 26 27 39 40 41 42 P C C C C C C O Si C C C C C C C C C C O O C C 0.667109 -0.022838 -0.013235 0.033212 0.000249 0.012092 0.023193 -0.602095 0.586096 0.000995 -0.025463 -0.125044 -0.009888 -0.038586 -0.023070 -0.030468 0.007238 0.068831 0.051536 -0.430416 -0.427536 0.131046 0.167040 0.00000 -10.57036 -10.56492 -10.56092 -10.55933 -10.55678 -10.55420 -10.55303 -10.55134 -10.54748 -10.54686 -10.54605 -10.54230 -10.53493 -10.53188 -10.53106 -10.53030 -10.52844 -10.50802 -6.90811 -5.55081 -5.02449 -5.02442 -5.02401 -3.86450 -3.86170 -3.86031 -1.14293 -1.10481 -1.08279 -0.97770 -0.94806 -0.93741 -0.86438 -0.85816 -0.83204 -0.83033 -0.82679 -0.80890 -0.77918 -0.70470 -0.70058 -0.68620 -0.67427 -0.67064 -0.66872 -0.63719 -0.61006 -0.59703 -0.57728 -0.56200 -0.56003 -0.55113 -0.54250 -0.53351 -0.52479 -0.51333 -0.50947 -0.50778 -0.50222 -0.49900 -0.48484 -0.47588 -0.47517 -0.46940 -0.45624 -0.45227 -0.44823 -0.43958 -0.43206 -0.42917 -0.42017 -0.41636 -0.41283 -0.40203 -0.39991 -0.39111 -0.38588 -0.37544 -0.36579 -0.35892 -0.34597 -0.32449 -0.32247 -0.32138 -0.30571 -0.30111 -0.29938 -0.01015 0.00675 0.01254 0.02882 0.05301 0.06126 0.07450 0.07727 0.08574 0.09224 0.09631 0.10108 0.10833 0.11110 0.11417 0.12412 0.12466 0.12697 0.12796 0.13250 0.13722 0.13835 0.14523 0.14822 0.14982 0.15962 0.16588 0.16766 0.17507 0.17927 0.18231 0.18906 0.19028 0.19375 0.19717 0.20129 0.20486 0.21081 0.21991 0.22191 0.22359 0.22991 0.23009 0.23665 0.23847 0.24072 0.24431 0.24620 0.25439 0.25753 0.25987 0.26117 0.26401 0.26547 0.27156 0.27528 0.27907 0.28482 0.28697 0.29240 0.29589 0.30172 0.30665 0.30992 0.31470 0.31671 0.32424 0.32812 0.33655 0.34132 0.34509 0.35396 0.36019 0.36237 0.36853 0.37292 0.38011 0.38266 0.38366 0.39309 0.39484 0.39881 0.40103 0.40376 0.41160 0.41784 0.41888 0.42616 0.42999 0.43239 0.43475 0.43947 0.44224 0.44455 0.44553 0.44755 0.44839 0.45030 0.45485 0.45712 0.46004 0.46030 0.46487 0.46690 0.46746 0.47242 0.47867 0.48011 0.48348 0.48907 0.49307 0.49539 0.49790 0.50389 0.50832 0.51251 0.51576 0.52027 0.52625 0.53247 0.53466 0.53668 0.53953 0.54257 0.54421 0.55138 0.55490 0.55706 0.56759 0.57003 0.57212 0.57496 0.58221 0.59396 0.60383 0.60831 0.62574 0.63018 0.63520 0.64151 0.64400 0.64935 0.65691 0.66327 0.66949 0.67728 0.68041 0.69269 0.69871 0.70293 0.70836 0.71621 0.71905 0.71967 0.72872 0.73311 0.74653 0.75007 0.75599 0.75963 0.76431 0.76734 0.77206 0.77744 0.78166 0.78682 0.79124 0.79572 0.79850 0.80146 0.81363 0.81706 0.82349 0.82774 0.83039 0.84050 0.84935 0.85255 0.86002 0.86996 0.87458 0.88010 0.88270 0.89112 0.89505 0.90259 0.91171 0.91728 0.92475 0.93406 0.93508 0.94325 0.94712 0.94958 0.95246 0.95600 0.96486 0.97004 0.97285 0.97754 0.98325 0.98936 1.00114 1.00729 1.01458 1.02740 1.03517 1.04320 1.05359 1.05759 1.06058 1.06776 1.07167 1.07719 1.08219 1.08274 1.09098 1.09957 1.10621 1.11295 1.11457 1.12526 1.14105 1.14270 1.14832 1.15070 1.16276 1.16770 1.16944 1.17294 1.18755 1.20022 1.20282 1.20787 1.21040 1.21639 1.22892 1.23701 1.23956 1.24373 1.24527 1.25198 1.25812 1.26354 1.26479 1.27264 1.27578 1.28479 1.28888 1.29413 1.29621 1.30438 1.30882 1.31249 1.32866 1.33277 1.33618 1.33883 1.34713 1.35860 1.36817 1.36951 1.38312 1.38880 1.40830 1.43394 1.43584 1.44786 1.45714 1.46415 1.46714 1.47971 1.48166 1.48396 1.49508 1.50018 1.50221 1.51330 1.52250 1.53022 1.53527 1.53996 1.55388 1.55900 1.56174 1.56740 1.57150 1.57584 1.58493 1.58940 1.59284 1.60144 1.60623 1.61024 1.61946 1.62312 1.63100 1.63405 1.63812 1.64313 1.64990 1.65134 1.65923 1.66557 1.67463 1.67948 1.68303 1.68726 1.69121 1.70453 1.70806 1.71490 1.71781 1.72541 1.73399 1.73750 1.74441 1.74614 1.75226 1.75351 1.76117 1.76757 1.76795 1.77316 1.78049 1.78340 1.79008 1.79573 1.80572 1.81422 1.82023 1.82712 1.84157 1.85117 1.85442 1.85868 1.87633 1.88662 1.89082 1.89920 1.90551 1.91339 1.91839 1.92475 1.93405 1.93865 1.94757 1.95777 1.96355 1.97882 1.99007 1.99270 1.99971 2.01573 2.02475 2.02666 2.03579 2.03845 2.05365 2.06479 2.07291 2.07855 2.08452 2.08587 2.08596 2.10393 2.10518 2.11063 2.11772 2.13275 2.14162 2.15091 2.15332 2.15649 2.16087 2.17034 2.17938 2.18510 2.19572 2.19971 2.20985 2.21862 2.22425 2.22836 2.23580 2.23970 2.25223 2.26183 2.27849 2.28369 2.28737 2.29656 2.30237 2.30899 2.32284 2.34472 2.34733 2.36642 2.37700 2.38629 2.38984 2.39860 2.40661 2.41262 2.42211 2.42674 2.43283 2.43628 2.44275 2.45444 2.46061 2.47664 2.47902 2.48803 2.50025 2.51551 2.52170 2.52809 2.53493 2.54259 2.54841 2.55811 2.56855 2.57303 2.58311 2.58637 2.59623 2.60156 2.60567 2.61134 2.62521 2.62767 2.62833 2.63249 2.64102 2.64624 2.65090 2.65427 2.65543 2.66211 2.66486 2.66641 2.67222 2.67457 2.67976 2.68780 2.69533 2.69624 2.70242 2.70509 2.70941 2.71099 2.71675 2.71880 2.72266 2.72969 2.73399 2.73890 2.74487 2.74734 2.75454 2.75895 2.75986 2.76640 2.77515 2.77894 2.78592 2.78848 2.79819 2.80105 2.80699 2.81129 2.81998 2.82338 2.83087 2.83479 2.85332 2.85439 2.85624 2.86232 2.87086 2.87413 2.88506 2.89169 2.90273 2.90876 2.91471 2.92134 2.92378 2.93450 2.94238 2.94654 2.95578 2.96700 2.97983 2.98397 2.99134 3.01637 3.02527 3.03634 3.04492 3.05123 3.06054 3.06690 3.07552 3.08372 3.09073 3.09811 3.10293 3.11538 3.12243 3.12684 3.13050 3.13503 3.14026 3.14922 3.15739 3.16191 3.16741 3.16981 3.17158 3.17452 3.18111 3.18418 3.19100 3.19505 3.19775 3.20593 3.22029 3.22188 3.22790 3.23550 3.24281 3.24981 3.25390 3.26109 3.26802 3.27566 3.28093 3.28769 3.29926 3.30428 3.30944 3.31313 3.31879 3.32973 3.33285 3.33904 3.34727 3.35622 3.36041 3.36433 3.36512 3.36968 3.37975 3.38762 3.39353 3.39464 3.39546 3.39884 3.40696 3.42020 3.42411 3.42960 3.43485 3.43734 3.44317 3.44757 3.45590 3.46236 3.47050 3.47269 3.47834 3.48054 3.48816 3.49450 3.50311 3.50731 3.51341 3.52006 3.52471 3.53233 3.53636 3.54407 3.55245 3.55550 3.56036 3.56590 3.57142 3.57730 3.57784 3.58649 3.59255 3.60482 3.61769 3.62578 3.65221 3.66153 3.66714 3.67315 3.67694 3.68726 3.70734 3.72913 3.73474 3.75013 3.75435 3.75944 3.76746 3.79276 3.79576 3.81622 3.83107 3.85427 3.86289 3.87724 3.87857 3.92178 3.92741 3.92880 3.94288 3.94845 3.95458 3.98667 3.99206 4.00970 4.01925 4.03186 4.03826 4.04211 4.04638 4.06320 4.06942 4.07284 4.08565 4.10783 4.11885 4.12624 4.13669 4.14939 4.15757 4.16774 4.17030 4.17186 4.17239 4.17903 4.18643 4.19381 4.19570 4.21133 4.22919 4.22994 4.23804 4.26135 4.27020 4.27405 4.28710 4.28844 4.31823 4.32853 4.33583 4.34906 4.35974 4.37644 4.38202 4.39784 4.42031 4.43313 4.47946 4.54204 4.56111 4.57795 4.58303 4.58967 4.59648 4.60743 4.61344 4.62971 4.63255 4.63663 4.64736 4.66447 4.66504 4.68012 4.76754 4.79611 4.81806 4.83315 4.84073 4.84582 4.84822 4.88308 4.90272 4.91488 5.11704 5.12205 5.12333 5.13603 5.22231 5.22859 5.24161 5.24807 5.25959 5.26380 5.27020 5.28194 5.29144 5.31988 5.32599 5.32730 5.34883 5.39525 5.40573 5.41391 5.44912 5.46609 5.47233 5.48215 5.51170 5.54260 5.59087 5.75151 5.84062 5.85829 5.92265 5.98988 6.02586 6.47894 6.54757 6.63252 6.65431 6.68344 6.69707 6.77548 6.81120 6.81706 6.86386 6.87267 6.92637 6.97909 7.03642 7.10841 7.18183 7.20956 7.23918 7.86795 8.05790 8.27881 11.97947 16.75705 22.10912 22.15728 22.48159 22.51809 22.56665 22.61629 22.63728 22.67575 22.69150 22.70822 22.71867 22.72222 22.81464 22.82558 22.87742 22.89349 23.22976 23.24490 44.13938 44.18765 44.23200 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 P C C C C C C O Si H C C C C C C C C H H H H H H H C C H H H H H H H H H H H O O C C H H H H 0.691227 -0.020592 -0.204459 -0.174291 -0.176213 -0.163339 -0.145065 -0.592440 0.603226 -0.087259 -0.397309 -0.446958 -0.100716 -0.180233 -0.187683 -0.179559 -0.188013 -0.149953 0.164712 0.159929 0.156000 0.156872 0.159798 0.212783 0.203355 -0.260887 -0.281907 0.171020 0.191614 0.207666 0.161532 0.168281 0.169812 0.202635 0.186472 0.170242 0.171664 0.163788 -0.417944 -0.416796 -0.121118 -0.089469 0.131051 0.124085 0.127612 0.126829 0.00000 3.25002942e+00 8.27347185e-01 -3.83921655e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.2608 2.1029 -0.0976 8.5248 -131.7838 -130.8930 -156.9211 -1.1293 -3.1898 -2.2663 8.0822 8.9730 -17.0551 -1.1293 -3.1898 -2.2663 121.3266 16.0613 28.4704 41.2361 -0.9968 -2.0892 36.6927 1.7567 20.2368 4.8110 -6825.1308 -3536.6624 -1033.7114 -363.0473 -402.8396 -209.2446 -74.6278 -436.9696 -121.8396 -1795.6725 -1447.8639 -854.8707 -132.4761 -160.4881 -181.7918 0 -1556.3658978 5.314E-9 3.199E-6 6.0088962,6.6711786,-12.6800748,-0.8396081,-2.3715371,-1.6849757 C01 [X(C18H23O3P1Si1)] 3.2500294 0.8273472 -0.0383922 @ -0.000000953 -0.000000800 0.000001838 -0.000000667 -0.000001060 0.000004164 0.000000057 -0.000000629 0.000006430 -0.000001389 -0.000001603 0.000003771 0.000000141 -0.000000535 0.000008126 -0.000001184 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0.000001494 0.000001228 0.000004920 -0.000001556 -0.000002040 0.000005143 -0.000002886 -0.000003071 0.000002450 0.000000805 -0.000000115 0.000009875 -0.000001859 -0.000002329 0.000004872 0.000002298 0.000002095 0.000002386 0.000000764 0.000001299 -0.000005159 -0.000001868 -0.000000813 -0.000004669 0.000000664 0.000000566 -0.000005422 -0.000002050 -0.000001910 -0.000004802 0.000000228 0.000001150 -0.000007392 0.000000199 0.000000762 -0.000005514 -0.000002788 -0.000001979 -0.000006961 -0.000002938 -0.000002445 -0.000003960 323.2500609999998 AuxInfo=1/0/N:7,5,6,26,27,3,4,11,12,2,8,1;18,16,17,14,15,41,42,13,39,40,9/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.1,12.4;1.3,2.3,3.3,4.3,5.3,8.3/rA:46P4C3C3C3C3C3C3O1SiHCCC3C3C3C3C3C3HHHHHHHCCHHHHHHHHHHHOOCCHHHH/rB:s1;s2;s2;s3;s4;s5s6;s1;;s9;s1;s1;s9;s13;s13;s14;s15;s16s17;s14;s15;s16;s17;s18;s12;s12;s11;s12s26;s7;s3;s4;s26;s26;s27;s11;s11;s5;s6;s27;s9;s9;s39;s40s41;s41;s41;s42;s42;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;