Gaussian 09 GINC-KIMIK6011 ACATAFFO opt freq EM64L-G09RevD.01 29-Jan-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FTS #p SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt=(calcfc,ts,noeigentest) EmpiricalDispersion=GD3 freq=noraman nosymm # scf(maxcyc=100) gfinput gfprint 500.01551099999995 1 1 AuxInfo=1/0/N:15,19,4,37,39,3,9,8,1,2,7,14,12,41,13;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,15.2;;/rA:41nC3C3C3C3HHC3C3CHHCH2CCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBr/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;s12;s12s13;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;s8;/rC:2.2478,2.7327,-.4469;1.666,1.5929,.1343;2.4759,.5641,.6219;4.435,1.8007,-.1227;2.0405,-.3018,1.1102;5.5144,1.8723,-.2177;.1832,1.7268,.0961;-.6848,.6909,-.0508;1.1889,3.741,-.8481;1.0014,3.7274,-1.9296;1.4393,4.7639,-.5594;-.0115,3.1936,-.0824;-1.2352,3.4091,-.608;-.975,4.0133,.5374;-.9919,5.5034,.2924;-.5927,5.7864,-.6826;-2.0099,5.889,.388;-.3791,5.9757,1.0702;-1.8835,3.5122,1.6273;-1.7528,4.194,2.4758;-2.9332,3.5619,1.3249;-1.6434,2.4963,1.9396;.1786,-3.6309,.0416;-.9855,-4.6318,1.0483;-.6876,-5.6854,1.0372;-.9854,-4.264,2.0783;-1.9955,-4.5346,.6402;1.8357,-3.9991,.7407;2.0219,-5.0779,.7362;2.6015,-3.4936,.1454;1.8862,-3.6254,1.7674;.1758,-4.4328,-1.6098;-.8139,-4.3261,-2.0629;.9117,-3.9432,-2.2537;.4219,-5.4957,-1.5175;-.3,-1.3402,-.0045;3.8618,.6759,.4838;4.5014,-.1156,.8638;3.6265,2.8441,-.5871;4.0675,3.727,-1.0411;-2.5538,1.1169,-.5296;/R:/0/N:15,19,24,28,32,4,37,39,3,9,1,2,7,8,14,12,36,41,23,13/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.2,19.4,20.2 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-49438.inp" -scrdir="/scratch/" nproc=20 Mem=40000MB Chk=AC01-Br-TS3a2-4_D #p SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt=(calcfc,ts,noei 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,24=110,25=1,30=1,70=2201,71=2,72=9,74=-5,124=31,140=1/1,2,3 4//1 5/5=2,7=100,38=5,53=9/2 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=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=100,38=5,53=9/2 7/30=1/1,2,3,16 1/5=1,11=1,14=-1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 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 12 12 12 12 1 1 12 12 12 1 1 12 2 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 79 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 2.0140000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 78.9183361 0 0 0 0 1 1 0 0 0 1 1 0 2 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 3 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) Berny optimization. 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 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 13 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 2 9 39 3 7 5 37 6 37 39 8 12 36 41 10 11 12 13 14 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 1.4055 1.5161 1.3903 1.3972 1.4893 1.0853 1.3973 1.086 1.4006 1.3993 1.3594 1.4904 2.0678 1.9758 1.0977 1.092 1.5254 1.3491 1.4087 1.3208 1.5102 1.5047 1.0909 1.0927 1.097 1.0963 1.0935 1.0896 1.8359 1.8358 1.8358 2.3406 1.0949 1.0937 1.0936 1.0948 1.0937 1.0938 1.0937 1.0936 1.0949 1.0862 1.0863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 7 36 1 1 1 10 10 11 7 7 7 9 9 12 12 13 13 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 12 12 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 9 39 39 3 7 7 5 37 37 37 39 39 8 12 12 36 41 41 10 11 12 11 12 12 9 13 14 13 14 15 19 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 111.0769 121.1415 127.7795 120.0988 109.1863 130.7127 120.7959 118.7873 120.4126 119.8392 119.7479 120.4041 124.7498 102.8017 130.8124 128.8453 117.7675 113.1578 111.8273 113.13 100.2618 108.1355 110.8341 112.5726 108.0884 108.8041 127.5396 117.4481 123.3881 120.6914 122.5355 107.9704 110.9059 116.0617 113.3779 110.1404 107.6706 109.1245 108.5165 107.8458 106.3552 111.3545 112.65 107.4626 109.3708 109.4607 104.7265 104.7211 114.5021 104.8543 112.8499 114.1724 110.2752 109.4497 109.4226 109.4642 109.4481 108.7568 110.4631 109.3911 109.3056 109.5165 109.427 108.7097 109.3592 109.4521 110.3566 108.7381 109.4603 109.4489 120.8635 119.4166 119.7156 118.672 120.6507 120.6755 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 8 8 36 36 23 23 5 5 -1 -2 179.0877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.5923 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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 12 12 2 2 2 8 8 8 7 7 7 41 41 41 1 1 1 10 10 10 11 11 11 7 7 9 9 12 12 12 13 13 13 19 19 19 12 12 12 13 13 13 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36 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 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 8 8 12 12 12 12 12 12 23 23 23 23 23 23 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 12 8 12 4 38 4 38 3 38 3 38 1 40 1 40 36 41 36 41 9 13 14 9 13 14 24 28 32 24 28 32 7 13 14 7 13 14 7 13 14 15 19 15 19 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 -177.4905 2.9825 2.0212 -177.5058 -102.8688 134.74 14.6391 77.66 -44.7312 -164.8322 -0.7244 179.758 178.6992 -0.8184 177.4089 -1.8496 -3.1805 177.5611 146.9252 -19.8205 -32.5349 160.7194 0.4491 179.6886 -178.8123 0.4272 179.7516 0.5143 0.8349 -178.4023 -179.6104 -0.0929 -0.6927 178.8247 9.2087 -164.8686 172.0271 -2.0501 29.4489 158.0189 -139.3899 -136.1385 -7.5685 55.0227 134.6027 14.9174 -104.351 -51.329 -171.0143 69.7173 -27.0974 -150.5853 142.31 91.1438 -32.3441 -99.4488 -147.6002 88.9119 21.8072 177.0505 7.0983 9.7814 -160.1708 28.2746 150.8703 -91.7802 -35.964 86.6317 -156.0188 -161.1493 -38.5536 78.7959 125.4741 -117.7481 5.6713 -168.5855 -51.8077 71.6117 -44.9117 71.8661 -164.7145 -54.8168 65.6593 -175.2559 55.2505 175.7266 -65.1886 -178.9444 -58.4683 60.6165 55.2857 175.9072 -65.1703 -54.685 65.9365 -175.141 -179.5386 -58.9171 60.0054 65.5581 -175.4164 -54.9065 175.5328 -65.4417 55.0681 -60.4529 58.5726 179.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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-06 239 246 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. Berny optimization. saddle point Step number 1 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01193 0.00177 0.00184 0.00206 0.00211 0.00246 0.00266 0.00376 0.00864 0.01111 0.01257 0.01660 0.01725 0.01758 0.01879 0.02041 0.02094 0.02191 0.02273 0.02455 0.02503 0.02753 0.02824 0.02851 0.03491 0.03895 0.04050 0.04086 0.04140 0.04165 0.04225 0.04296 0.04356 0.04451 0.04640 0.04705 0.04726 0.04810 0.05797 0.06793 0.07119 0.07717 0.07998 0.08265 0.08481 0.09664 0.09833 0.10384 0.11135 0.11432 0.11447 0.11478 0.11612 0.11693 0.12464 0.12495 0.12735 0.12789 0.12827 0.12898 0.13565 0.14028 0.14701 0.14862 0.15169 0.15239 0.15338 0.15643 0.16235 0.16561 0.16736 0.17543 0.18933 0.19151 0.19253 0.19940 0.20901 0.21751 0.21777 0.22375 0.23231 0.23859 0.28106 0.28598 0.29162 0.30176 0.32433 0.33402 0.33860 0.34109 0.34243 0.34292 0.34347 0.34501 0.34539 0.34546 0.34552 0.34799 0.34875 0.35038 0.35066 0.35079 0.35262 0.35623 0.36019 0.36057 0.36285 0.36424 0.37178 0.38842 0.41718 0.41959 0.45203 0.47055 0.50806 0.54428 0.72654 1.305836716e-09 0.00000000e+00 Linear search 1 2 0.00028903 0.00000004 0.00000002 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 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 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 2.65603 2.86509 2.62730 2.64032 2.81437 2.05087 2.64047 2.05215 2.64666 2.64424 2.56895 2.81652 3.90749 3.73367 2.07442 2.06350 2.88258 2.54943 2.66207 2.49604 2.85388 2.84351 2.06144 2.06498 2.07306 2.07170 2.06651 2.05911 3.46929 3.46922 3.46918 4.42313 2.06902 2.06680 2.06667 2.06882 2.06685 2.06690 2.06675 2.06668 2.06906 2.05268 2.05285 1.93866 2.11432 2.23017 2.09612 1.90566 2.28137 2.10829 2.07323 2.10160 2.09159 2.09000 2.10145 2.17729 1.79423 2.28311 2.24877 2.05543 1.97498 1.95175 1.97449 1.74990 1.88732 1.93442 1.96476 1.88650 1.89899 2.22599 2.04986 2.15353 2.10646 2.13865 1.88444 1.93567 2.02566 1.97882 1.92231 1.87921 1.90458 1.89397 1.88226 1.85625 1.94350 1.96611 1.87558 1.90888 1.91045 1.82782 1.82773 1.99844 1.83005 1.96960 1.99268 1.92467 1.91026 1.90979 1.91051 1.91023 1.89816 1.92794 1.90923 1.90774 1.91142 1.90986 1.89734 1.90868 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-0.00020 -0.00002 0.00001 -0.00002 0.00010 0.00006 0.00015 0.00014 0.00009 0.00018 0.00012 0.00008 0.00017 -0.00007 0.00003 -0.00012 -0.00003 0.00008 0.00009 0.00009 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00006 0.00007 0.00005 0.00008 0.00009 0.00007 -0.00009 -0.00008 -0.00009 -0.00009 -0.00008 -0.00010 -0.00009 -0.00008 -0.00009 0.00011 0.00010 0.00010 0.00012 0.00011 0.00011 0.00009 0.00008 0.00008 0.00005 0.00006 0.00005 0.00006 0.00007 0.00006 0.00008 0.00009 0.00008 2.65603 2.86508 2.62730 2.64032 2.81439 2.05087 2.64047 2.05216 2.64666 2.64424 2.56895 2.81650 3.90748 3.73366 2.07442 2.06350 2.88257 2.54955 2.66207 2.49594 2.85389 2.84352 2.06143 2.06498 2.07306 2.07170 2.06650 2.05911 3.46930 3.46922 3.46918 4.42312 2.06902 2.06680 2.06667 2.06883 2.06685 2.06690 2.06675 2.06668 2.06906 2.05268 2.05284 1.93866 2.11432 2.23016 2.09611 1.90566 2.28137 2.10830 2.07323 2.10159 2.09159 2.09000 2.10144 2.17728 1.79423 2.28312 2.24876 2.05544 1.97499 1.95177 1.97447 1.74992 1.88731 1.93443 1.96474 1.88652 1.89901 2.22599 2.04986 2.15351 2.10644 2.13865 1.88448 1.93564 2.02566 1.97883 1.92232 1.87920 1.90458 1.89396 1.88227 1.85627 1.94350 1.96611 1.87557 1.90888 1.91044 1.82784 1.82771 1.99841 1.83005 1.96961 1.99271 1.92468 1.91025 1.90978 1.91052 1.91023 1.89816 1.92796 1.90923 1.90775 1.91141 1.90986 1.89734 1.90868 1.91030 1.92607 1.89784 1.91045 1.91024 2.10947 2.08421 2.08943 2.07122 2.10575 2.10619 3.12561 3.15187 -3.09778 0.05211 0.03529 -3.09800 -1.79553 2.35153 0.25540 1.35529 -0.78083 -2.87697 -0.01265 3.13736 3.11888 -0.01429 3.09636 -0.03229 -0.05557 3.09896 2.56435 -0.34592 -0.56777 2.80514 0.00784 3.13616 -3.12087 0.00746 3.13727 0.00898 0.01458 -3.11371 -3.13480 -0.00163 -0.01209 3.12108 0.16096 -2.87739 3.00270 -0.03566 0.51390 2.75791 -2.43293 -2.37615 -0.13215 0.96019 2.34906 0.26019 -1.82146 -0.89588 -2.98476 1.21678 -0.47283 -2.62815 2.48393 1.59090 -0.56442 -1.73552 -2.57599 1.55188 0.38078 3.09005 0.12392 0.17059 -2.79554 0.49356 2.63327 -1.60178 -0.62772 1.51199 -2.72306 -2.81260 -0.67289 1.37525 2.18992 -2.05510 0.09896 -2.94231 -0.90415 1.24991 -0.78378 1.25439 -2.87474 -0.95682 1.14589 -3.05888 0.96421 3.06692 -1.13785 -3.12326 -1.02055 1.05786 0.96503 3.07026 -1.13733 -0.95431 1.15092 -3.05667 -3.13345 -1.02822 1.04738 1.14425 -3.06154 -0.95825 3.06369 -1.14210 0.96118 -1.05502 1.02237 3.12566 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001115 0.000289 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.870645e-09 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 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 13 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 2 9 39 3 7 5 37 6 37 39 8 12 36 41 10 11 12 13 14 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 1.4055 1.5161 1.3903 1.3972 1.4893 1.0853 1.3973 1.086 1.4006 1.3993 1.3594 1.4904 2.0678 1.9758 1.0977 1.092 1.5254 1.3491 1.4087 1.3208 1.5102 1.5047 1.0909 1.0927 1.097 1.0963 1.0935 1.0896 1.8359 1.8358 1.8358 2.3406 1.0949 1.0937 1.0936 1.0948 1.0937 1.0938 1.0937 1.0936 1.0949 1.0862 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 7 36 1 1 1 10 10 11 7 7 7 9 9 12 12 13 13 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 12 12 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 9 39 39 3 7 7 5 37 37 37 39 39 8 12 12 36 41 41 10 11 12 11 12 12 9 13 14 13 14 15 19 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 111.0769 121.1415 127.7795 120.0988 109.1863 130.7127 120.7959 118.7873 120.4126 119.8392 119.7479 120.4041 124.7498 102.8017 130.8124 128.8453 117.7675 113.1578 111.8273 113.13 100.2618 108.1355 110.8341 112.5726 108.0884 108.8041 127.5396 117.4481 123.3881 120.6914 122.5355 107.9704 110.9059 116.0617 113.3779 110.1404 107.6706 109.1245 108.5165 107.8458 106.3552 111.3545 112.65 107.4626 109.3708 109.4607 104.7265 104.7211 114.5021 104.8543 112.8499 114.1724 110.2752 109.4497 109.4226 109.4642 109.4481 108.7568 110.4631 109.3911 109.3056 109.5165 109.427 108.7097 109.3592 109.4521 110.3566 108.7381 109.4603 109.4489 120.8635 119.4166 119.7156 118.672 120.6507 120.6755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 8 36 23 5 -1 179.0877 -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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 12 12 2 2 2 8 8 8 7 7 7 41 41 41 1 1 1 10 10 10 11 11 11 7 7 9 9 12 12 12 13 13 13 19 19 19 12 12 12 13 13 13 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 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 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 8 8 12 12 12 12 12 12 23 23 23 23 23 23 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 12 8 12 4 38 4 38 3 38 3 38 1 40 1 40 36 41 36 41 9 13 14 9 13 14 24 28 32 24 28 32 7 13 14 7 13 14 7 13 14 15 19 15 19 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 -177.4905 2.9825 2.0212 -177.5058 -102.8688 134.74 14.6391 77.66 -44.7312 -164.8322 -0.7244 179.758 178.6992 -0.8184 177.4089 -1.8496 -3.1805 177.5611 146.9252 -19.8205 -32.5349 160.7194 0.4491 179.6886 -178.8123 0.4272 179.7516 0.5143 0.8349 -178.4023 -179.6104 -0.0929 -0.6927 178.8247 9.2087 -164.8686 172.0271 -2.0501 29.4489 158.0189 -139.3899 -136.1385 -7.5685 55.0227 134.6027 14.9174 -104.351 -51.329 -171.0143 69.7173 -27.0974 -150.5853 142.31 91.1438 -32.3441 -99.4488 -147.6002 88.9119 21.8072 177.0505 7.0983 9.7814 -160.1708 28.2746 150.8703 -91.7802 -35.964 86.6317 -156.0188 -161.1493 -38.5536 78.7959 125.4741 -117.7481 5.6713 -168.5855 -51.8077 71.6117 -44.9117 71.8661 -164.7145 -54.8168 65.6593 -175.2559 55.2505 175.7266 -65.1886 -178.9444 -58.4683 60.6165 55.2857 175.9072 -65.1703 -54.685 65.9365 -175.141 -179.5386 -58.9171 60.0054 65.5581 -175.4164 -54.9065 175.5328 -65.4417 55.0681 -60.4529 58.5726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 2 3 4 7 8 9 12 14 15 19 24 28 32 37 39 5 6 10 11 13 16 17 18 20 21 22 25 26 27 29 30 31 33 34 35 38 40 23 6-31G* 41 LANL2DZ D 1 1.0 4.2800000000e-01 1.0000000000e+00 36 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 15 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 35 7 F and up 1 2 2 2 213.6143969 41.0585380 8.7086530 2.6074661 -28.00000000 -134.92688520 -41.92719130 -5.93364200 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 54.1980682 32.9053558 13.6744890 3.0341152 3.00000000 27.34306420 118.80288470 43.43548760 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.2563340 26.0095593 28.2012995 9.4341061 2.5321764 5.00000000 25.05042520 92.61574630 95.82490160 26.26849830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 87.6328721 61.7373377 32.4385104 8.7537199 1.6633189 3.00000000 22.55335570 178.12419880 76.99241620 9.48182700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 41 41 41 1.00e+00 60 F Grimme-D3 -0.0489858076 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 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 0 500.01551099999995 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3.960112 4.834520 3.027029 3.473455 2.680128 2.537111 2.292650 1.510209 0.000000 4.177094 4.832560 6.195934 6.440191 6.871205 7.268612 4.205775 5.135313 2.717541 2.887134 2.278042 2.724014 2.463714 2.185887 1.090865 0.000000 5.365277 5.659699 6.966426 7.649241 7.433233 8.550777 4.713653 5.382210 4.046488 4.371671 3.749680 3.388174 2.782438 2.147383 1.092739 1.779084 0.000000 4.440572 4.926163 6.134961 6.482986 6.727817 7.295931 4.395271 5.411024 3.336548 3.994936 2.725911 3.033758 3.183817 2.118952 1.097016 1.775816 1.769818 0.000000 4.687894 4.302426 5.357801 6.775995 5.496504 7.798812 3.130991 3.494609 3.952090 4.584745 4.169945 2.555129 2.329645 1.504720 2.557666 3.489000 2.683409 2.939743 0.000000 5.165429 4.892453 5.873258 7.125216 6.038735 8.090592 3.936750 4.449232 4.461744 5.216410 4.441446 3.252288 3.223934 2.096445 2.657228 3.722475 2.701469 2.652798 1.096296 0.000000 5.537966 5.142647 6.224107 7.712820 6.301774 8.751952 3.819628 3.897508 4.663238 5.108854 4.910574 3.263828 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5.401287 8.796043 9.158181 9.712784 7.825139 8.133527 8.419515 9.929340 10.430045 10.343542 10.307042 7.840866 8.502007 8.099777 6.793638 2.429771 1.093705 1.786895 0.000000 8.485383 7.156045 6.781611 9.059236 5.867435 9.908721 6.651908 5.431530 8.991161 9.156756 9.984923 8.011510 8.077056 8.609276 10.094120 10.499563 10.426673 10.642603 8.107953 8.922849 8.179421 7.158678 2.429352 1.093632 1.786659 1.778046 0.000000 6.848164 5.627322 4.609360 6.413984 3.721303 6.994547 5.994297 5.382872 7.927840 8.217335 8.867703 7.471572 8.132044 8.493528 9.924407 10.182204 10.615374 10.223022 8.428377 9.111210 8.958384 7.465324 1.835830 2.907612 3.049389 3.133381 3.869749 0.000000 7.902939 6.707342 5.661338 7.339999 4.790711 7.836551 7.077713 6.420647 8.998660 9.256385 9.943728 8.557021 9.189360 9.574513 11.011100 11.264135 11.689674 11.316287 9.478172 10.160821 9.977295 8.500039 2.444194 3.056303 2.793100 3.392310 4.055117 1.094774 0.000000 6.264450 5.171845 4.087489 5.609241 3.381275 6.116336 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0.000000 1.405512 0.000000 2.428426 1.397195 0.000000 2.399527 2.788689 2.433463 0.000000 3.417007 2.163943 1.085274 3.416761 0.000000 3.385854 3.874604 3.413037 1.085953 4.307886 0.000000 2.359943 1.489302 2.623872 4.258087 2.931414 5.342450 0.000000 3.595294 2.524695 3.233963 5.239224 3.124217 6.313013 1.359428 0.000000 1.516138 2.409732 3.729556 3.850693 4.572111 4.753901 2.441312 3.667359 0.000000 2.177458 3.042591 4.323248 4.332048 5.153117 5.171046 2.962348 3.948878 1.097737 0.000000 2.188997 3.253837 4.484185 4.236170 5.367493 5.008476 3.351323 4.621639 1.091956 1.773022 0.000000 2.334416 2.328754 3.687480 4.659734 4.225059 5.683318 1.490436 2.591901 1.525394 2.173236 2.190419 0.000000 3.551676 3.502310 4.835141 5.913831 5.239577 6.933361 2.310352 2.828771 2.458467 2.617307 2.998438 1.349098 0.000000 3.604853 3.604950 4.879876 5.882146 5.295472 6.875114 2.600855 3.386535 2.583856 3.173954 2.755914 1.408705 1.320850 0.000000 4.326493 4.730890 6.044101 6.582811 6.600390 7.468441 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5.401287 8.796043 9.158181 9.712784 7.825139 8.133527 8.419515 9.929340 10.430045 10.343542 10.307042 7.840866 8.502007 8.099777 6.793638 2.429771 1.093705 1.786895 0.000000 8.485383 7.156045 6.781611 9.059236 5.867435 9.908721 6.651908 5.431530 8.991161 9.156756 9.984923 8.011510 8.077056 8.609276 10.094120 10.499563 10.426673 10.642603 8.107953 8.922849 8.179421 7.158678 2.429352 1.093632 1.786659 1.778046 0.000000 6.848164 5.627322 4.609360 6.413984 3.721303 6.994547 5.994297 5.382872 7.927840 8.217335 8.867703 7.471572 8.132044 8.493528 9.924407 10.182204 10.615374 10.223022 8.428377 9.111210 8.958384 7.465324 1.835830 2.907612 3.049389 3.133381 3.869749 0.000000 7.902939 6.707342 5.661338 7.339999 4.790711 7.836551 7.077713 6.420647 8.998660 9.256385 9.943728 8.557021 9.189360 9.574513 11.011100 11.264135 11.689674 11.316287 9.478172 10.160821 9.977295 8.500039 2.444194 3.056303 2.793100 3.392310 4.055117 1.094774 0.000000 6.264450 5.171845 4.087489 5.609241 3.381275 6.116336 5.753514 5.324312 7.437831 7.681701 8.368576 7.183205 7.933139 8.324600 9.689199 9.849151 10.457343 9.970308 8.449374 9.137260 9.044584 7.557555 2.428956 3.870014 4.051809 4.146711 4.739246 1.093730 1.787405 0.000000 6.742434 5.472373 4.383179 6.285885 3.391502 6.879644 5.860009 5.342908 7.848002 8.277378 8.717461 7.315922 8.054201 8.249263 9.684804 10.036394 10.373335 9.889383 8.073159 8.653754 8.664904 7.068444 2.427810 3.126725 3.376546 2.958102 4.142992 1.093757 1.786441 1.777644 0.000000 7.549244 6.447647 5.936311 7.694783 5.285914 8.378149 6.391472 5.424371 8.271485 8.208097 9.342317 7.780137 8.030564 8.790456 10.183867 10.289903 10.738141 10.762332 8.822853 9.738244 9.066128 7.995023 1.835813 2.907492 3.052955 3.870233 3.128451 2.910066 3.054230 3.137980 3.870796 0.000000 7.862057 6.783187 6.476410 8.297739 5.866073 9.048275 6.503260 5.406975 8.400214 8.256544 9.484925 7.817390 7.882047 8.736864 10.109314 10.208588 10.572804 10.776444 8.729278 9.699121 8.842505 7.953189 2.428466 3.130950 3.387372 4.145253 2.957521 3.871408 4.054943 4.151427 4.738459 1.093675 0.000000 7.043978 6.076165 5.570521 7.067321 5.084246 7.690873 6.180682 5.373699 7.816551 7.677913 8.886025 7.516684 7.834111 8.640359 9.967190 9.969730 10.591759 10.540338 8.857646 9.781687 9.160620 8.098106 2.429706 3.870004 4.052519 4.740068 4.144459 3.134248 3.385255 2.968695 4.149723 1.093638 1.777818 0.000000 8.496303 7.384066 6.746576 8.443211 6.041599 9.050396 7.404379 6.453695 9.292585 9.250438 10.354293 8.817673 9.103203 9.828296 11.236349 11.358315 11.796403 11.786893 9.815644 10.703543 10.068622 8.949250 2.442834 3.051284 2.791640 4.053065 3.379827 3.055846 2.795337 3.394698 4.053716 1.094898 1.786842 1.786686 0.000000 4.824464 3.533727 3.424000 5.683231 2.792574 6.646223 3.106419 2.067755 5.361584 5.574942 6.371213 4.543644 4.877966 5.423051 6.884927 7.164728 7.438995 7.394836 5.358725 6.236157 5.721207 4.505872 2.340622 3.523230 4.485056 3.654607 3.673538 3.490843 4.462075 3.616340 3.625073 3.516785 3.662898 3.647301 4.480911 0.000000 2.775214 2.405160 1.397275 1.400553 2.159976 2.157402 3.845380 4.577984 4.279354 4.828875 4.864983 4.654242 5.885719 5.876746 6.848348 6.878902 7.852496 6.813003 6.508450 6.918719 7.430248 5.978281 5.684212 7.210221 7.840256 7.102154 7.841062 5.101624 6.046074 4.368979 4.904348 6.638490 7.305325 6.126433 7.343495 4.650108 0.000000 3.861284 3.389801 2.150162 2.156311 2.480206 2.479344 4.757158 5.327631 5.364321 5.900953 5.933864 5.675590 6.891864 6.866272 7.878832 7.948171 8.870043 7.808068 7.383093 7.764420 8.307223 6.762935 5.632033 7.108902 7.614363 6.984942 7.860491 4.711940 5.548713 3.941669 4.469362 6.593032 7.385498 6.103664 7.159461 5.030554 1.086232 0.000000 1.390308 2.435067 2.825577 1.399274 3.910613 2.155276 3.683965 4.848846 2.610427 3.077925 2.910365 3.689433 4.894451 4.879104 5.401408 5.144647 6.480040 5.347780 5.975724 6.335667 6.870279 5.854618 7.362635 8.934993 9.695417 8.882478 9.357254 7.197115 8.190420 6.461685 7.101220 8.118284 8.561852 7.497600 8.982557 5.767543 2.429643 3.410288 0.000000 2.157076 3.420980 3.911843 2.165421 4.996791 2.492335 4.514630 5.725643 2.885062 3.192235 2.866094 4.223928 5.329814 5.291533 5.525488 5.107478 6.606857 5.411680 6.525297 6.816315 7.391517 6.558397 8.392500 9.988390 10.748139 9.955788 10.384638 8.236957 9.212419 7.462839 8.167264 9.058229 9.472229 8.382161 9.928487 6.769448 3.417109 4.310691 1.086319 0.000000 5.066813 4.298080 5.189289 7.033918 5.080253 8.109472 2.873045 1.975775 4.582017 4.627511 5.407945 3.312995 2.645565 3.467031 4.728339 5.066905 4.889863 5.558485 3.292297 4.375236 3.092209 2.971338 5.507593 6.164164 7.225481 6.181771 5.798259 6.859597 7.804765 6.948997 6.890502 6.278237 5.916397 6.370727 7.318244 3.375292 6.510078 7.296281 6.417326 7.135485 0.000000 0.2966438 0.1475508 0.1057082 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 354 354 354 354 354 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1111.93433057482 -1112.37821673229 -0.443886157475 -1113.10575690614 -0.727540173848 -1113.11158357524 -0.005826669096 -1113.12516393129 -0.013580356056 -1113.12620541651 -0.001041485221 -1113.12627961801 -0.000074201493 -1113.12629306714 -0.000013449129 -1113.12629456767 -0.000001500529 -1113.12629468708 -0.000000119409 -1113.12629469640 -0.000000009328 -1113.12629469705 -0.000000000649 -1113.12629469711 -0.000000000058 -1113.12629469714 -0.000000000027 -1113.12629470 14 1.009106919902e+03 -5.869644436566e+03 2.084268407417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1606898380. IVT= 401572 IEndB= 401572 NGot= 5242880000 MDV= 3658731089 LenX= 3658731089 LenY= 3658603912 Requested convergence on RMS density matrix=1.00D-08 within 100 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= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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= 5242879251 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1607820894. 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= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 1.68D-01 1.67D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 3.76D-02 4.71D-02. 120 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 3.29D-04 3.49D-03. 120 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 1.19D-06 1.41D-04. 120 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 2.07D-09 4.57D-06. 90 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 2.19D-12 1.17D-07. 12 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 2.91D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 702 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 453.704 7.930 421.726 4.696 -24.735 267.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6489.500S 2024-01-29T11:41:58.000 -10.23288 -10.22046 -10.22032 -10.21922 -10.21673 -10.20538 -10.20490 -10.20347 -10.20305 -10.20084 -10.20051 -10.20044 -6.60672 -4.76825 -4.76823 -4.76589 -4.17580 -2.36440 -2.34278 -2.34231 -0.94713 -0.88945 -0.83885 -0.81866 -0.79790 -0.78067 -0.76164 -0.74771 -0.73373 -0.71970 -0.71929 -0.70310 -0.65369 -0.60597 -0.59244 -0.57603 -0.54744 -0.53330 -0.51553 -0.50629 -0.49641 -0.47339 -0.46919 -0.46242 -0.45708 -0.45459 -0.45425 -0.44614 -0.43518 -0.43224 -0.43066 -0.42814 -0.42793 -0.42379 -0.41389 -0.40768 -0.40013 -0.39374 -0.38746 -0.37339 -0.37147 -0.36696 -0.35966 -0.35476 -0.32932 -0.32308 -0.31993 -0.31649 -0.31429 -0.30075 -0.28572 -0.27152 -0.26111 -0.23905 -0.10458 -0.05020 -0.03736 -0.02261 -0.02061 -0.01737 -0.00750 0.00114 0.02716 0.03502 0.04871 0.05205 0.05639 0.08275 0.08865 0.09390 0.09639 0.09733 0.10194 0.11152 0.11457 0.11570 0.11982 0.12659 0.12955 0.13495 0.13807 0.14097 0.14564 0.14763 0.15925 0.16077 0.16340 0.16797 0.17562 0.17838 0.18277 0.18857 0.19349 0.19777 0.20089 0.20532 0.21835 0.22886 0.23410 0.24538 0.24964 0.26078 0.27263 0.28040 0.31408 0.32602 0.32946 0.33669 0.34959 0.36777 0.38834 0.39397 0.39520 0.39756 0.43528 0.45333 0.45369 0.46996 0.47969 0.48719 0.49632 0.49943 0.50874 0.51555 0.51685 0.52442 0.53397 0.54618 0.55012 0.55543 0.56968 0.57291 0.57801 0.58708 0.59077 0.59752 0.60745 0.60938 0.62097 0.62526 0.62809 0.62954 0.63618 0.63882 0.64958 0.65948 0.66362 0.66838 0.67525 0.68868 0.69315 0.70049 0.70839 0.71385 0.72297 0.73085 0.73735 0.75305 0.76007 0.77772 0.78326 0.79231 0.80154 0.80731 0.80974 0.81531 0.82060 0.83292 0.83618 0.84123 0.85074 0.85812 0.86446 0.86584 0.87112 0.87484 0.87813 0.88235 0.88969 0.89696 0.89882 0.90692 0.91443 0.91944 0.92534 0.92666 0.93445 0.93807 0.94494 0.95095 0.97507 0.98241 0.98775 1.00109 1.00952 1.02163 1.02993 1.04101 1.04243 1.05109 1.07613 1.10309 1.11075 1.12667 1.14059 1.14305 1.18308 1.20766 1.21097 1.23903 1.24844 1.28393 1.29368 1.30756 1.32618 1.32823 1.36918 1.37458 1.38645 1.40424 1.42127 1.43760 1.44503 1.45067 1.47391 1.48442 1.49138 1.53368 1.58504 1.61548 1.62355 1.63286 1.67500 1.67937 1.68210 1.69367 1.72597 1.74499 1.74995 1.76938 1.78462 1.79892 1.80757 1.81409 1.85241 1.86561 1.87255 1.87528 1.89502 1.91001 1.91875 1.93865 1.96358 1.98100 2.01228 2.02483 2.03309 2.03930 2.07666 2.08290 2.09860 2.10565 2.11076 2.14854 2.17027 2.19877 2.20879 2.20948 2.21248 2.21924 2.22552 2.23428 2.23989 2.24275 2.24490 2.25027 2.25809 2.26562 2.27283 2.29025 2.29508 2.32921 2.34937 2.37592 2.41129 2.44222 2.46252 2.47300 2.52667 2.56836 2.59972 2.62439 2.64454 2.65575 2.71046 2.72804 2.74116 2.76148 2.82179 2.83801 2.88819 2.93839 3.06832 3.16661 3.41360 19.81458 43.62989 43.69185 43.91270 87.89968 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 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H Br 0.098044 0.094320 -0.192488 -0.137723 0.194760 0.155703 0.099720 -0.300733 -0.372510 0.227696 0.208384 -0.070070 0.282471 0.053489 -0.501321 0.204476 0.209747 0.222491 -0.500068 0.213170 0.216548 0.214700 0.655306 -0.655315 0.203884 0.216552 0.217289 -0.657786 0.204509 0.217051 0.215908 -0.654049 0.216979 0.216968 0.203823 -0.089897 -0.151080 0.156276 -0.192996 0.156935 -0.101165 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 12 14 15 19 23 24 28 32 36 37 39 41 C C C C C C C C C C C P C C C Au C C Br 0.098044 0.094320 0.002272 0.017980 0.099720 -0.300733 0.063570 -0.070070 0.335960 0.135393 0.144350 0.655306 -0.017590 -0.020317 -0.016279 -0.089897 0.005196 -0.036061 -0.101165 1.00000 5.71750484e-01 1.86748498e+00 4.23639409e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4532 4.7467 1.0768 5.0796 -128.0107 -34.2972 -140.3655 -10.0386 -3.9093 -0.3188 -27.1195 66.5939 -39.4744 -10.0386 -3.9093 -0.3188 -81.8697 -22.8700 -9.8811 -68.2107 -14.3257 -1.9851 -52.9087 -41.4666 3.9984 -24.4582 -3050.7309 -5569.0611 -615.5559 -34.9690 21.0681 -276.4218 20.9635 22.3893 -14.8262 -1670.0374 -693.9111 -1298.2302 -35.5755 -77.6306 -51.7274 0 -1113.1262947 3.83E-9 3.942E-6 -20.162715,49.5109436,-29.3482286,-7.463471,-2.9064681,-0.2370418 C01 [X(C16H22Au1Br1P1)] -0.4678088 1.2780016 0.2745577 0.|0.|0.|0.|0.|0. -0.000000853 -0.000000884 -0.000001093 0.000000728 0.000000847 -0.000001663 0.000000134 -0.000001603 -0.000004953 -0.000001052 -0.000001256 -0.000008134 0.000002086 -0.000001746 -0.000003680 0.000000040 -0.000001608 -0.000010612 0.000000313 -0.000000526 0.000003500 0.000000554 0.000000840 0.000001636 -0.000001235 0.000000661 0.000000723 -0.000003665 0.000001824 0.000000945 0.000000269 -0.000000089 0.000001824 -0.000004354 0.000001765 -0.000000381 0.000001690 -0.000002218 0.000004472 0.000004763 0.000002665 0.000010714 0.000001099 -0.000000769 0.000005948 0.000000512 0.000002513 0.000007588 0.000003175 0.000001248 0.000009695 0.000005337 -0.000000322 0.000006686 0.000004405 -0.000001198 0.000007551 0.000006108 -0.000001070 0.000008545 0.000004094 0.000000699 0.000011044 0.000004598 -0.000000138 0.000006023 0.000000143 0.000003096 -0.000001404 -0.000000633 -0.000000909 -0.000001137 -0.000000647 -0.000000429 -0.000001935 0.000003343 0.000000025 0.000000432 -0.000001544 0.000000884 0.000002773 -0.000001107 -0.000000882 -0.000005533 0.000000725 -0.000001102 -0.000007486 -0.000000642 -0.000000612 -0.000008070 0.000002049 -0.000002042 -0.000005352 -0.000006939 0.000000832 -0.000001472 -0.000007135 0.000002141 -0.000000342 -0.000007089 0.000001278 -0.000003625 -0.000006067 0.000001234 -0.000003249 -0.000002123 -0.000000114 0.000001254 0.000001676 -0.000001202 -0.000007676 0.000001458 -0.000002163 -0.000009630 -0.000000425 -0.000000484 -0.000006280 -0.000001855 -0.000000843 -0.000005727 -0.000001935 0.000001659 0.000008084 500.01551099999995 AuxInfo=1/0/N:15,19,4,37,39,3,9,8,1,2,7,14,12,41,13;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,15.2;;/rA:41nC3C3C3C3HHC3C3CHHCH2CCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBr/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;s12;s12s13;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;s8;/rC:2.2478,2.7328,-.4469;1.666,1.5929,.1343;2.4759,.5641,.6218;4.435,1.8007,-.1227;2.0405,-.3018,1.1102;5.5144,1.8723,-.2176;.1832,1.7268,.0961;-.6848,.6909,-.0508;1.1889,3.741,-.8481;1.0014,3.7274,-1.9296;1.4393,4.7639,-.5594;-.0115,3.1936,-.0824;-1.2352,3.4091,-.608;-.975,4.0133,.5374;-.9919,5.5034,.2924;-.5927,5.7864,-.6826;-2.0099,5.889,.388;-.3791,5.9757,1.0702;-1.8834,3.5122,1.6273;-1.7528,4.194,2.4758;-2.9332,3.5619,1.3249;-1.6434,2.4963,1.9396;.1786,-3.6309,.0416;-.9855,-4.6318,1.0483;-.6876,-5.6854,1.0371;-.9854,-4.264,2.0783;-1.9955,-4.5346,.6402;1.8357,-3.9991,.7407;2.0219,-5.0779,.7362;2.6015,-3.4936,.1454;1.8862,-3.6254,1.7675;.1758,-4.4328,-1.6098;-.8139,-4.3261,-2.063;.9117,-3.9432,-2.2537;.4219,-5.4957,-1.5175;-.3,-1.3402,-.0045;3.8618,.6759,.4838;4.5014,-.1156,.8638;3.6265,2.8441,-.5871;4.0675,3.727,-1.0411;-2.5538,1.1169,-.5296;/R:/0/N:15,19,24,28,32,4,37,39,3,9,1,2,7,8,14,12,36,41,23,13/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.2,19.4,20.2 Gaussian 09 GINC-KIMIK6011 ACATAFFO opt freq EM64L-G09RevD.01 RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 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 0 500.01551099999995 AuxInfo=1/0/N:15,19,4,37,39,3,9,8,1,2,7,14,12,41,13;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,15.2;;/rA:41nC3C3C3C3HHC3C3CHHCH2CCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBr/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;s12;s12s13;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;s8;/rC:2.2478,2.7328,-.4469;1.666,1.5929,.1343;2.4759,.5641,.6218;4.435,1.8007,-.1227;2.0405,-.3018,1.1102;5.5144,1.8723,-.2176;.1832,1.7268,.0961;-.6848,.6909,-.0508;1.1889,3.741,-.8481;1.0014,3.7274,-1.9296;1.4393,4.7639,-.5594;-.0115,3.1936,-.0824;-1.2352,3.4091,-.608;-.975,4.0133,.5374;-.9919,5.5034,.2924;-.5927,5.7864,-.6826;-2.0099,5.889,.388;-.3791,5.9757,1.0702;-1.8834,3.5122,1.6273;-1.7528,4.194,2.4758;-2.9332,3.5619,1.3249;-1.6434,2.4963,1.9396;.1786,-3.6309,.0416;-.9855,-4.6318,1.0483;-.6876,-5.6854,1.0371;-.9854,-4.264,2.0783;-1.9955,-4.5346,.6402;1.8357,-3.9991,.7407;2.0219,-5.0779,.7362;2.6015,-3.4936,.1454;1.8862,-3.6254,1.7675;.1758,-4.4328,-1.6098;-.8139,-4.3261,-2.063;.9117,-3.9432,-2.2537;.4219,-5.4957,-1.5175;-.3,-1.3402,-.0045;3.8618,.6759,.4838;4.5014,-.1156,.8638;3.6265,2.8441,-.5871;4.0675,3.727,-1.0411;-2.5538,1.1169,-.5296;/R:/0/N:15,19,24,28,32,4,37,39,3,9,1,2,7,8,14,12,36,41,23,13/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,17.2,19.4,20.2 opt freq Redundant internal coordinates found in file. 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 12 12 12 12 1 1 12 12 12 1 1 12 2 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 79 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 2.0140000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 78.9183361 0 0 0 0 1 1 0 0 0 1 1 0 2 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 3 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "AC01-Br-TS3a2-4_D.chk" Berny optimization. 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 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 13 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 2 9 39 3 7 5 37 6 37 39 8 12 36 41 10 11 12 13 14 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 1.4055 1.5161 1.3903 1.3972 1.4893 1.0853 1.3973 1.086 1.4006 1.3993 1.3594 1.4904 2.0678 1.9758 1.0977 1.092 1.5254 1.3491 1.4087 1.3208 1.5102 1.5047 1.0909 1.0927 1.097 1.0963 1.0935 1.0896 1.8359 1.8358 1.8358 2.3406 1.0949 1.0937 1.0936 1.0948 1.0937 1.0938 1.0937 1.0936 1.0949 1.0862 1.0863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 7 36 1 1 1 10 10 11 7 7 7 9 9 12 12 13 13 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 12 12 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 9 39 39 3 7 7 5 37 37 37 39 39 8 12 12 36 41 41 10 11 12 11 12 12 9 13 14 13 14 15 19 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 111.0769 121.1415 127.7795 120.0988 109.1863 130.7127 120.7959 118.7873 120.4126 119.8392 119.7479 120.4041 124.7498 102.8017 130.8124 128.8453 117.7675 113.1578 111.8273 113.13 100.2618 108.1355 110.8341 112.5726 108.0884 108.8041 127.5396 117.4481 123.3881 120.6914 122.5355 107.9704 110.9059 116.0617 113.3779 110.1404 107.6706 109.1245 108.5165 107.8458 106.3552 111.3545 112.65 107.4626 109.3708 109.4607 104.7265 104.7211 114.5021 104.8543 112.8499 114.1724 110.2752 109.4497 109.4226 109.4642 109.4481 108.7568 110.4631 109.3911 109.3056 109.5165 109.427 108.7097 109.3592 109.4521 110.3566 108.7381 109.4603 109.4489 120.8635 119.4166 119.7156 118.672 120.6507 120.6755 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 8 8 36 36 23 23 5 5 -1 -2 179.0877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.5923 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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 12 12 2 2 2 8 8 8 7 7 7 41 41 41 1 1 1 10 10 10 11 11 11 7 7 9 9 12 12 12 13 13 13 19 19 19 12 12 12 13 13 13 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36 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 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 8 8 12 12 12 12 12 12 23 23 23 23 23 23 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 12 8 12 4 38 4 38 3 38 3 38 1 40 1 40 36 41 36 41 9 13 14 9 13 14 24 28 32 24 28 32 7 13 14 7 13 14 7 13 14 15 19 15 19 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 -177.4905 2.9825 2.0212 -177.5058 -102.8688 134.74 14.6391 77.66 -44.7312 -164.8322 -0.7244 179.758 178.6992 -0.8184 177.4089 -1.8496 -3.1805 177.5611 146.9252 -19.8205 -32.5349 160.7194 0.4491 179.6886 -178.8123 0.4272 179.7516 0.5143 0.8349 -178.4023 -179.6104 -0.0929 -0.6927 178.8247 9.2087 -164.8686 172.0271 -2.0501 29.4489 158.0189 -139.3899 -136.1385 -7.5685 55.0227 134.6027 14.9174 -104.351 -51.329 -171.0143 69.7173 -27.0974 -150.5853 142.31 91.1438 -32.3441 -99.4488 -147.6002 88.9119 21.8072 177.0505 7.0983 9.7814 -160.1708 28.2746 150.8703 -91.7802 -35.964 86.6317 -156.0188 -161.1493 -38.5536 78.7959 125.4741 -117.7481 5.6713 -168.5855 -51.8077 71.6117 -44.9117 71.8661 -164.7145 -54.8168 65.6593 -175.2559 55.2505 175.7266 -65.1886 -178.9444 -58.4683 60.6165 55.2857 175.9072 -65.1703 -54.685 65.9365 -175.141 -179.5386 -58.9171 60.0054 65.5581 -175.4164 -54.9065 175.5328 -65.4417 55.0681 -60.4529 58.5726 179.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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-07 2 2 Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01193 0.00177 0.00184 0.00206 0.00211 0.00246 0.00267 0.00376 0.00864 0.01111 0.01257 0.01660 0.01725 0.01758 0.01878 0.02041 0.02094 0.02191 0.02273 0.02455 0.02503 0.02753 0.02824 0.02851 0.03491 0.03895 0.04050 0.04086 0.04140 0.04165 0.04225 0.04296 0.04356 0.04451 0.04640 0.04705 0.04726 0.04810 0.05797 0.06793 0.07119 0.07717 0.07998 0.08265 0.08481 0.09664 0.09832 0.10383 0.11135 0.11432 0.11447 0.11478 0.11612 0.11693 0.12464 0.12495 0.12735 0.12789 0.12827 0.12898 0.13565 0.14028 0.14701 0.14862 0.15169 0.15239 0.15338 0.15643 0.16235 0.16561 0.16736 0.17543 0.18933 0.19151 0.19253 0.19939 0.20901 0.21751 0.21777 0.22375 0.23231 0.23859 0.28106 0.28598 0.29162 0.30176 0.32433 0.33402 0.33860 0.34109 0.34243 0.34292 0.34347 0.34501 0.34539 0.34546 0.34552 0.34799 0.34875 0.35038 0.35066 0.35079 0.35262 0.35623 0.36019 0.36057 0.36285 0.36424 0.37178 0.38842 0.41718 0.41959 0.45203 0.47055 0.50806 0.54427 0.72652 R18 R20 D61 D41 D44 1 -0.43768 0.38151 -0.26774 0.20495 0.19731 D62 D53 D73 D64 D56 Angle between quadratic step and forces= 75.29 degrees. 1 2 0.00028885 0.00000004 0.00000002 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 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 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 2.65603 2.86509 2.62730 2.64032 2.81437 2.05087 2.64047 2.05215 2.64666 2.64424 2.56895 2.81652 3.90749 3.73367 2.07442 2.06350 2.88258 2.54943 2.66207 2.49604 2.85388 2.84351 2.06144 2.06498 2.07306 2.07170 2.06651 2.05911 3.46929 3.46922 3.46918 4.42313 2.06902 2.06680 2.06667 2.06882 2.06685 2.06690 2.06675 2.06668 2.06906 2.05268 2.05285 1.93866 2.11432 2.23017 2.09612 1.90566 2.28137 2.10829 2.07323 2.10160 2.09159 2.09000 2.10145 2.17729 1.79423 2.28311 2.24877 2.05543 1.97498 1.95175 1.97449 1.74990 1.88732 1.93442 1.96476 1.88650 1.89899 2.22599 2.04986 2.15353 2.10646 2.13865 1.88444 1.93567 2.02566 1.97882 1.92231 1.87921 1.90458 1.89397 1.88226 1.85625 1.94350 1.96611 1.87558 1.90888 1.91045 1.82782 1.82773 1.99844 1.83005 1.96960 1.99268 1.92467 1.91026 1.90979 1.91051 1.91023 1.89816 1.92794 1.90923 1.90774 1.91142 1.90986 1.89734 1.90868 1.91030 1.92609 1.89784 1.91044 1.91024 2.10947 2.08421 2.08943 2.07122 2.10575 2.10618 3.12567 3.15193 -3.09779 0.05205 0.03528 -3.09806 -1.79540 2.35166 0.25550 1.35542 -0.78071 -2.87686 -0.01264 3.13737 3.11889 -0.01428 3.09637 -0.03228 -0.05551 3.09903 2.56433 -0.34593 -0.56784 2.80508 0.00784 3.13616 -3.12086 0.00746 3.13726 0.00898 0.01457 -3.11371 -3.13479 -0.00162 -0.01209 3.12108 0.16072 -2.87750 3.00244 -0.03578 0.51398 2.75795 -2.43281 -2.37606 -0.13210 0.96033 2.34926 0.26036 -1.82127 -0.89586 -2.98476 1.21680 -0.47294 -2.62821 2.48378 1.59076 -0.56451 -1.73571 -2.57611 1.55180 0.38061 3.09011 0.12389 0.17072 -2.79551 0.49348 2.63318 -1.60187 -0.62769 1.51201 -2.72304 -2.81259 -0.67289 1.37525 2.18994 -2.05509 0.09898 -2.94237 -0.90421 1.24986 -0.78386 1.25430 -2.87481 -0.95673 1.14597 -3.05879 0.96430 3.06701 -1.13776 -3.12317 -1.02046 1.05796 0.96492 3.07016 -1.13744 -0.95443 1.15081 -3.05679 -3.13354 -1.02830 1.04729 1.14421 -3.06159 -0.95830 3.06363 -1.14217 0.96112 -1.05510 1.02229 3.12558 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00004 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00007 0.00002 0.00006 0.00002 0.00006 -0.00013 -0.00013 -0.00010 -0.00013 -0.00013 -0.00010 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00006 0.00003 0.00001 0.00007 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00024 0.00011 0.00026 0.00012 -0.00008 -0.00004 -0.00012 -0.00009 -0.00005 -0.00013 -0.00020 -0.00017 -0.00020 -0.00002 0.00001 -0.00002 0.00011 0.00006 0.00015 0.00014 0.00009 0.00019 0.00012 0.00008 0.00017 -0.00007 0.00003 -0.00013 -0.00003 0.00008 0.00009 0.00009 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00006 0.00006 0.00005 0.00008 0.00009 0.00007 -0.00009 -0.00008 -0.00009 -0.00009 -0.00008 -0.00010 -0.00009 -0.00008 -0.00009 0.00011 0.00010 0.00010 0.00012 0.00011 0.00011 0.00009 0.00008 0.00008 0.00005 0.00006 0.00005 0.00006 0.00007 0.00006 0.00008 0.00009 0.00008 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00013 0.00001 -0.00011 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00004 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00007 0.00002 0.00006 0.00002 0.00006 -0.00013 -0.00013 -0.00010 -0.00013 -0.00013 -0.00010 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00006 0.00003 0.00001 0.00007 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00024 0.00011 0.00026 0.00012 -0.00008 -0.00004 -0.00012 -0.00009 -0.00005 -0.00013 -0.00020 -0.00017 -0.00020 -0.00002 0.00001 -0.00002 0.00011 0.00006 0.00015 0.00014 0.00009 0.00019 0.00012 0.00008 0.00017 -0.00007 0.00003 -0.00013 -0.00003 0.00008 0.00009 0.00009 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00006 0.00006 0.00005 0.00008 0.00009 0.00007 -0.00009 -0.00008 -0.00009 -0.00009 -0.00008 -0.00010 -0.00009 -0.00008 -0.00009 0.00011 0.00010 0.00010 0.00012 0.00011 0.00011 0.00009 0.00008 0.00008 0.00005 0.00006 0.00005 0.00006 0.00007 0.00006 0.00008 0.00009 0.00008 2.65603 2.86508 2.62730 2.64032 2.81439 2.05087 2.64047 2.05216 2.64666 2.64424 2.56895 2.81650 3.90748 3.73366 2.07442 2.06350 2.88257 2.54955 2.66207 2.49593 2.85389 2.84352 2.06143 2.06498 2.07306 2.07170 2.06650 2.05911 3.46930 3.46922 3.46918 4.42312 2.06902 2.06680 2.06667 2.06883 2.06685 2.06690 2.06675 2.06668 2.06906 2.05268 2.05284 1.93866 2.11432 2.23016 2.09611 1.90566 2.28137 2.10830 2.07323 2.10159 2.09159 2.09000 2.10144 2.17728 1.79423 2.28312 2.24876 2.05544 1.97499 1.95177 1.97447 1.74991 1.88731 1.93443 1.96474 1.88652 1.89901 2.22599 2.04986 2.15351 2.10644 2.13865 1.88448 1.93564 2.02566 1.97883 1.92232 1.87920 1.90458 1.89396 1.88227 1.85627 1.94350 1.96611 1.87557 1.90888 1.91044 1.82784 1.82771 1.99841 1.83005 1.96961 1.99271 1.92468 1.91025 1.90978 1.91052 1.91023 1.89816 1.92796 1.90923 1.90775 1.91141 1.90986 1.89734 1.90868 1.91030 1.92607 1.89784 1.91045 1.91024 2.10947 2.08421 2.08943 2.07122 2.10575 2.10619 3.12561 3.15187 -3.09778 0.05211 0.03530 -3.09800 -1.79553 2.35153 0.25540 1.35529 -0.78083 -2.87697 -0.01265 3.13736 3.11888 -0.01429 3.09636 -0.03229 -0.05557 3.09896 2.56435 -0.34592 -0.56777 2.80514 0.00784 3.13616 -3.12087 0.00746 3.13727 0.00898 0.01458 -3.11371 -3.13480 -0.00163 -0.01209 3.12108 0.16096 -2.87739 3.00270 -0.03566 0.51390 2.75791 -2.43293 -2.37615 -0.13215 0.96019 2.34906 0.26019 -1.82146 -0.89588 -2.98476 1.21678 -0.47283 -2.62815 2.48393 1.59090 -0.56442 -1.73552 -2.57598 1.55188 0.38078 3.09005 0.12392 0.17059 -2.79554 0.49356 2.63327 -1.60178 -0.62772 1.51199 -2.72306 -2.81260 -0.67289 1.37525 2.18992 -2.05510 0.09896 -2.94231 -0.90415 1.24991 -0.78378 1.25439 -2.87474 -0.95682 1.14589 -3.05888 0.96421 3.06692 -1.13785 -3.12326 -1.02055 1.05786 0.96503 3.07026 -1.13733 -0.95431 1.15092 -3.05667 -3.13345 -1.02822 1.04738 1.14425 -3.06154 -0.95825 3.06369 -1.14210 0.96118 -1.05502 1.02237 3.12566 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001114 0.000289 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.861348e-09 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 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 13 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 2 9 39 3 7 5 37 6 37 39 8 12 36 41 10 11 12 13 14 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 1.4055 1.5161 1.3903 1.3972 1.4893 1.0853 1.3973 1.086 1.4006 1.3993 1.3594 1.4904 2.0678 1.9758 1.0977 1.092 1.5254 1.3491 1.4087 1.3208 1.5102 1.5047 1.0909 1.0927 1.097 1.0963 1.0935 1.0896 1.8359 1.8358 1.8358 2.3406 1.0949 1.0937 1.0936 1.0948 1.0937 1.0938 1.0937 1.0936 1.0949 1.0862 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 7 36 1 1 1 10 10 11 7 7 7 9 9 12 12 13 13 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 12 12 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 9 39 39 3 7 7 5 37 37 37 39 39 8 12 12 36 41 41 10 11 12 11 12 12 9 13 14 13 14 15 19 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 111.0769 121.1415 127.7795 120.0988 109.1863 130.7127 120.7959 118.7873 120.4126 119.8392 119.7479 120.4041 124.7498 102.8017 130.8124 128.8453 117.7675 113.1578 111.8273 113.13 100.2618 108.1355 110.8341 112.5726 108.0884 108.8041 127.5396 117.4481 123.3881 120.6914 122.5355 107.9704 110.9059 116.0617 113.3779 110.1404 107.6706 109.1245 108.5165 107.8458 106.3552 111.3545 112.65 107.4626 109.3708 109.4607 104.7265 104.7211 114.5021 104.8543 112.8499 114.1724 110.2752 109.4497 109.4226 109.4642 109.4481 108.7568 110.4631 109.3911 109.3056 109.5165 109.427 108.7097 109.3592 109.4521 110.3566 108.7381 109.4603 109.4489 120.8635 119.4166 119.7156 118.672 120.6507 120.6755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 8 36 23 5 -1 179.0877 -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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 12 12 2 2 2 8 8 8 7 7 7 41 41 41 1 1 1 10 10 10 11 11 11 7 7 9 9 12 12 12 13 13 13 19 19 19 12 12 12 13 13 13 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 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 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 8 8 12 12 12 12 12 12 23 23 23 23 23 23 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 12 8 12 4 38 4 38 3 38 3 38 1 40 1 40 36 41 36 41 9 13 14 9 13 14 24 28 32 24 28 32 7 13 14 7 13 14 7 13 14 15 19 15 19 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 -177.4905 2.9825 2.0212 -177.5058 -102.8688 134.74 14.6391 77.66 -44.7312 -164.8322 -0.7244 179.758 178.6992 -0.8184 177.4089 -1.8496 -3.1805 177.5611 146.9252 -19.8205 -32.5349 160.7194 0.4491 179.6886 -178.8123 0.4272 179.7516 0.5143 0.8349 -178.4023 -179.6104 -0.0929 -0.6927 178.8247 9.2087 -164.8686 172.0271 -2.0501 29.4489 158.0189 -139.3899 -136.1385 -7.5685 55.0227 134.6027 14.9174 -104.351 -51.329 -171.0143 69.7173 -27.0974 -150.5853 142.31 91.1438 -32.3441 -99.4488 -147.6002 88.9119 21.8072 177.0505 7.0983 9.7814 -160.1708 28.2746 150.8703 -91.7802 -35.964 86.6317 -156.0188 -161.1493 -38.5536 78.7959 125.4741 -117.7481 5.6713 -168.5855 -51.8077 71.6117 -44.9117 71.8661 -164.7145 -54.8168 65.6593 -175.2559 55.2505 175.7266 -65.1886 -178.9444 -58.4683 60.6165 55.2857 175.9072 -65.1703 -54.685 65.9365 -175.141 -179.5386 -58.9171 60.0054 65.5581 -175.4164 -54.9065 175.5328 -65.4417 55.0681 -60.4529 58.5726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0489858076 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.405512 0.000000 2.428426 1.397195 0.000000 2.399527 2.788689 2.433463 0.000000 3.417007 2.163943 1.085274 3.416761 0.000000 3.385854 3.874604 3.413037 1.085953 4.307886 0.000000 2.359943 1.489302 2.623872 4.258087 2.931414 5.342450 0.000000 3.595294 2.524695 3.233963 5.239224 3.124217 6.313013 1.359428 0.000000 1.516138 2.409732 3.729556 3.850693 4.572111 4.753901 2.441312 3.667359 0.000000 2.177458 3.042591 4.323248 4.332048 5.153117 5.171046 2.962348 3.948878 1.097737 0.000000 2.188997 3.253837 4.484185 4.236170 5.367493 5.008476 3.351323 4.621639 1.091956 1.773022 0.000000 2.334416 2.328754 3.687480 4.659734 4.225059 5.683318 1.490436 2.591901 1.525394 2.173236 2.190419 0.000000 3.551676 3.502310 4.835141 5.913831 5.239577 6.933361 2.310352 2.828771 2.458467 2.617307 2.998438 1.349098 0.000000 3.604853 3.604950 4.879876 5.882146 5.295472 6.875114 2.600855 3.386535 2.583856 3.173954 2.755914 1.408705 1.320850 0.000000 4.326493 4.730890 6.044101 6.582811 6.600390 7.468441 3.960112 4.834520 3.027029 3.473455 2.680128 2.537111 2.292650 1.510209 0.000000 4.177094 4.832560 6.195934 6.440191 6.871205 7.268612 4.205775 5.135313 2.717541 2.887134 2.278042 2.724014 2.463714 2.185887 1.090865 0.000000 5.365277 5.659699 6.966426 7.649241 7.433233 8.550777 4.713653 5.382210 4.046488 4.371671 3.749680 3.388174 2.782438 2.147383 1.092739 1.779084 0.000000 4.440572 4.926163 6.134961 6.482986 6.727817 7.295931 4.395271 5.411024 3.336548 3.994936 2.725911 3.033758 3.183817 2.118952 1.097016 1.775816 1.769818 0.000000 4.687894 4.302426 5.357801 6.775995 5.496504 7.798812 3.130991 3.494609 3.952090 4.584745 4.169945 2.555129 2.329645 1.504720 2.557666 3.489000 2.683409 2.939743 0.000000 5.165429 4.892453 5.873258 7.125216 6.038735 8.090592 3.936750 4.449232 4.461744 5.216410 4.441446 3.252288 3.223934 2.096445 2.657228 3.722475 2.701469 2.652798 1.096296 0.000000 5.537966 5.142647 6.224107 7.712820 6.301774 8.751952 3.819628 3.897508 4.663238 5.108854 4.910574 3.263828 2.577361 2.158330 2.933290 3.802130 2.673088 3.523412 1.093548 1.765566 0.000000 4.570760 3.876432 4.736876 6.456244 4.699801 7.501786 2.706808 2.853039 4.164392 4.845730 4.570486 2.690316 2.736803 2.171245 3.490068 4.336389 3.748606 3.802693 1.089635 1.783703 1.782447 0.000000 6.709398 5.432225 4.817879 6.902629 3.961230 7.669600 5.357958 4.408181 7.493775 7.662046 8.510140 6.828293 7.209873 7.746673 9.212449 9.476509 9.774328 9.677608 7.602020 8.419303 7.941499 6.668187 0.000000 8.180860 6.827376 6.257831 8.492974 5.282948 9.281952 6.534855 5.443327 8.855960 9.093516 9.835812 7.966483 8.213527 8.660254 10.163427 10.568306 10.591163 10.624890 8.213849 8.973394 8.426636 7.213715 1.835870 0.000000 9.037885 7.702456 7.016823 9.144832 6.035781 9.856853 7.522208 6.468404 9.794444 10.012696 10.782341 8.974789 9.258254 9.715810 11.217689 11.600300 11.667687 11.665205 9.293756 10.040220 9.520407 8.286593 2.441777 1.094880 0.000000 8.110726 6.716546 6.116527 8.426487 5.078592 9.228898 6.417446 5.401287 8.796043 9.158181 9.712784 7.825139 8.133527 8.419515 9.929340 10.430045 10.343542 10.307042 7.840866 8.502007 8.099777 6.793638 2.429771 1.093705 1.786895 0.000000 8.485383 7.156045 6.781611 9.059236 5.867435 9.908721 6.651908 5.431530 8.991161 9.156756 9.984923 8.011510 8.077056 8.609276 10.094120 10.499563 10.426673 10.642603 8.107953 8.922849 8.179421 7.158678 2.429352 1.093632 1.786659 1.778046 0.000000 6.848164 5.627322 4.609360 6.413984 3.721303 6.994547 5.994297 5.382872 7.927840 8.217335 8.867703 7.471572 8.132044 8.493528 9.924407 10.182204 10.615374 10.223022 8.428377 9.111210 8.958384 7.465324 1.835830 2.907612 3.049389 3.133381 3.869749 0.000000 7.902939 6.707342 5.661338 7.339999 4.790711 7.836551 7.077713 6.420647 8.998660 9.256385 9.943728 8.557021 9.189360 9.574513 11.011100 11.264135 11.689674 11.316287 9.478172 10.160821 9.977295 8.500039 2.444194 3.056303 2.793100 3.392310 4.055117 1.094774 0.000000 6.264450 5.171845 4.087489 5.609241 3.381275 6.116336 5.753514 5.324312 7.437831 7.681701 8.368576 7.183205 7.933139 8.324600 9.689199 9.849151 10.457343 9.970308 8.449374 9.137260 9.044584 7.557555 2.428956 3.870014 4.051809 4.146711 4.739246 1.093730 1.787405 0.000000 6.742434 5.472373 4.383179 6.285885 3.391502 6.879644 5.860009 5.342908 7.848002 8.277378 8.717461 7.315922 8.054201 8.249263 9.684804 10.036394 10.373335 9.889383 8.073159 8.653754 8.664904 7.068444 2.427810 3.126725 3.376546 2.958102 4.142992 1.093757 1.786441 1.777644 0.000000 7.549244 6.447647 5.936311 7.694783 5.285914 8.378149 6.391472 5.424371 8.271485 8.208097 9.342317 7.780137 8.030564 8.790456 10.183867 10.289903 10.738141 10.762332 8.822853 9.738244 9.066128 7.995023 1.835813 2.907492 3.052955 3.870233 3.128451 2.910066 3.054230 3.137980 3.870796 0.000000 7.862057 6.783187 6.476410 8.297739 5.866073 9.048275 6.503260 5.406975 8.400214 8.256544 9.484925 7.817390 7.882047 8.736864 10.109314 10.208588 10.572804 10.776444 8.729278 9.699121 8.842505 7.953189 2.428466 3.130950 3.387372 4.145253 2.957521 3.871408 4.054943 4.151427 4.738459 1.093675 0.000000 7.043978 6.076165 5.570521 7.067321 5.084246 7.690873 6.180682 5.373699 7.816551 7.677913 8.886025 7.516684 7.834111 8.640359 9.967190 9.969730 10.591759 10.540338 8.857646 9.781687 9.160620 8.098106 2.429706 3.870004 4.052519 4.740068 4.144459 3.134248 3.385255 2.968695 4.149723 1.093638 1.777818 0.000000 8.496303 7.384066 6.746576 8.443211 6.041599 9.050396 7.404379 6.453695 9.292585 9.250438 10.354293 8.817673 9.103203 9.828296 11.236349 11.358315 11.796403 11.786893 9.815644 10.703543 10.068622 8.949250 2.442834 3.051284 2.791640 4.053065 3.379827 3.055846 2.795337 3.394698 4.053716 1.094898 1.786842 1.786686 0.000000 4.824464 3.533727 3.424000 5.683231 2.792574 6.646223 3.106419 2.067755 5.361584 5.574942 6.371213 4.543644 4.877966 5.423051 6.884927 7.164728 7.438995 7.394836 5.358725 6.236157 5.721207 4.505872 2.340622 3.523230 4.485056 3.654607 3.673538 3.490843 4.462075 3.616340 3.625073 3.516785 3.662898 3.647301 4.480911 0.000000 2.775214 2.405160 1.397275 1.400553 2.159976 2.157402 3.845380 4.577984 4.279354 4.828875 4.864983 4.654242 5.885719 5.876746 6.848348 6.878902 7.852496 6.813003 6.508450 6.918719 7.430248 5.978281 5.684212 7.210221 7.840256 7.102154 7.841062 5.101624 6.046074 4.368979 4.904348 6.638490 7.305325 6.126433 7.343495 4.650108 0.000000 3.861284 3.389801 2.150162 2.156311 2.480206 2.479344 4.757158 5.327631 5.364321 5.900953 5.933864 5.675590 6.891864 6.866272 7.878832 7.948171 8.870043 7.808068 7.383093 7.764420 8.307223 6.762935 5.632033 7.108902 7.614363 6.984942 7.860491 4.711940 5.548713 3.941669 4.469362 6.593032 7.385498 6.103664 7.159461 5.030554 1.086232 0.000000 1.390308 2.435067 2.825577 1.399274 3.910613 2.155276 3.683965 4.848846 2.610427 3.077925 2.910365 3.689433 4.894451 4.879104 5.401408 5.144647 6.480040 5.347780 5.975724 6.335667 6.870279 5.854618 7.362635 8.934993 9.695417 8.882478 9.357254 7.197115 8.190420 6.461685 7.101220 8.118284 8.561852 7.497600 8.982557 5.767543 2.429643 3.410288 0.000000 2.157076 3.420980 3.911843 2.165421 4.996791 2.492335 4.514630 5.725643 2.885062 3.192235 2.866094 4.223928 5.329814 5.291533 5.525488 5.107478 6.606857 5.411680 6.525297 6.816315 7.391517 6.558397 8.392500 9.988390 10.748139 9.955788 10.384638 8.236957 9.212419 7.462839 8.167264 9.058229 9.472229 8.382161 9.928487 6.769448 3.417109 4.310691 1.086319 0.000000 5.066813 4.298080 5.189289 7.033918 5.080253 8.109472 2.873045 1.975775 4.582017 4.627511 5.407945 3.312995 2.645565 3.467031 4.728339 5.066905 4.889863 5.558485 3.292297 4.375236 3.092209 2.971338 5.507593 6.164164 7.225481 6.181771 5.798259 6.859597 7.804765 6.948997 6.890502 6.278237 5.916397 6.370727 7.318244 3.375292 6.510078 7.296281 6.417326 7.135485 0.000000 0.2966438 0.1475508 0.1057082 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 354 354 354 354 354 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1113.12629469711 -1113.12629470 1 1.009106917920e+03 -5.869644440353e+03 2.084268413187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1606898380. IVT= 401572 IEndB= 401572 NGot= 5242880000 MDV= 3658731089 LenX= 3658731089 LenY= 3658603912 Requested convergence on RMS density matrix=1.00D-08 within 100 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= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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= 5242879251 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1607820894. 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= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 3.70D+02 7.28D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 3.41D+01 1.12D+00. 123 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 5.85D-01 8.81D-02. 123 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 2.41D-03 4.80D-03. 123 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 3.63D-06 1.96D-04. 89 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 3.48D-09 5.08D-06. 11 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 2.77D-12 1.24D-07. 3 vectors produced by pass 7 Test12= 2.02D-14 1.00D-09 XBig12= 3.03D-15 5.55D-09. 1 vectors produced by pass 8 Test12= 2.02D-14 1.00D-09 XBig12= 1.12D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 719 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 330.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.482 3.677 392.169 -1.200 -14.622 214.509 453.704 7.930 421.726 4.696 -24.735 267.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5925.300S 2024-01-29T11:46:59.000 -10.23288 -10.22046 -10.22032 -10.21922 -10.21673 -10.20538 -10.20490 -10.20347 -10.20305 -10.20084 -10.20051 -10.20044 -6.60672 -4.76825 -4.76823 -4.76589 -4.17580 -2.36440 -2.34278 -2.34231 -0.94713 -0.88945 -0.83885 -0.81866 -0.79790 -0.78067 -0.76164 -0.74771 -0.73373 -0.71970 -0.71929 -0.70310 -0.65369 -0.60597 -0.59244 -0.57603 -0.54744 -0.53330 -0.51553 -0.50629 -0.49641 -0.47339 -0.46919 -0.46242 -0.45708 -0.45459 -0.45425 -0.44614 -0.43518 -0.43224 -0.43066 -0.42814 -0.42793 -0.42379 -0.41389 -0.40768 -0.40013 -0.39374 -0.38746 -0.37339 -0.37147 -0.36696 -0.35966 -0.35476 -0.32932 -0.32308 -0.31993 -0.31649 -0.31429 -0.30075 -0.28572 -0.27152 -0.26111 -0.23905 -0.10458 -0.05020 -0.03736 -0.02261 -0.02061 -0.01737 -0.00750 0.00114 0.02716 0.03502 0.04871 0.05205 0.05639 0.08275 0.08865 0.09390 0.09639 0.09733 0.10194 0.11152 0.11457 0.11570 0.11982 0.12659 0.12955 0.13495 0.13807 0.14097 0.14564 0.14763 0.15925 0.16077 0.16340 0.16797 0.17562 0.17838 0.18277 0.18857 0.19349 0.19777 0.20089 0.20532 0.21835 0.22886 0.23410 0.24538 0.24964 0.26078 0.27263 0.28040 0.31408 0.32602 0.32946 0.33669 0.34959 0.36777 0.38834 0.39397 0.39520 0.39756 0.43528 0.45333 0.45369 0.46996 0.47969 0.48719 0.49632 0.49943 0.50874 0.51555 0.51685 0.52442 0.53397 0.54618 0.55012 0.55543 0.56968 0.57291 0.57801 0.58708 0.59077 0.59752 0.60745 0.60938 0.62097 0.62526 0.62809 0.62954 0.63618 0.63882 0.64958 0.65948 0.66362 0.66838 0.67525 0.68868 0.69315 0.70049 0.70839 0.71385 0.72297 0.73085 0.73735 0.75305 0.76007 0.77772 0.78326 0.79231 0.80154 0.80731 0.80974 0.81531 0.82060 0.83292 0.83618 0.84123 0.85074 0.85812 0.86446 0.86584 0.87112 0.87484 0.87813 0.88235 0.88969 0.89696 0.89882 0.90692 0.91443 0.91944 0.92534 0.92666 0.93445 0.93807 0.94494 0.95095 0.97507 0.98241 0.98775 1.00109 1.00952 1.02163 1.02993 1.04101 1.04243 1.05109 1.07613 1.10309 1.11075 1.12667 1.14059 1.14305 1.18308 1.20766 1.21097 1.23903 1.24844 1.28393 1.29368 1.30756 1.32618 1.32823 1.36918 1.37458 1.38645 1.40424 1.42127 1.43760 1.44503 1.45067 1.47391 1.48442 1.49138 1.53368 1.58504 1.61548 1.62355 1.63286 1.67500 1.67937 1.68210 1.69367 1.72597 1.74499 1.74995 1.76938 1.78462 1.79892 1.80757 1.81409 1.85241 1.86561 1.87255 1.87528 1.89502 1.91001 1.91875 1.93865 1.96358 1.98100 2.01228 2.02483 2.03309 2.03930 2.07666 2.08290 2.09860 2.10565 2.11076 2.14854 2.17027 2.19877 2.20879 2.20948 2.21248 2.21924 2.22552 2.23428 2.23989 2.24275 2.24490 2.25027 2.25809 2.26562 2.27283 2.29025 2.29508 2.32921 2.34937 2.37592 2.41129 2.44222 2.46252 2.47300 2.52667 2.56836 2.59972 2.62439 2.64454 2.65575 2.71046 2.72804 2.74116 2.76148 2.82179 2.83801 2.88819 2.93839 3.06832 3.16661 3.41360 19.81458 43.62989 43.69185 43.91270 87.89968 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 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H Br 0.098043 0.094321 -0.192487 -0.137723 0.194760 0.155703 0.099720 -0.300733 -0.372510 0.227696 0.208384 -0.070071 0.282471 0.053489 -0.501321 0.204476 0.209747 0.222491 -0.500067 0.213169 0.216548 0.214700 0.655306 -0.655315 0.203884 0.216552 0.217289 -0.657785 0.204509 0.217051 0.215908 -0.654049 0.216979 0.216968 0.203823 -0.089897 -0.151079 0.156276 -0.192997 0.156935 -0.101165 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 12 14 15 19 23 24 28 32 36 37 39 41 C C C C C C C C C C C P C C C Au C C Br 0.098043 0.094321 0.002273 0.017980 0.099720 -0.300733 0.063570 -0.070071 0.335960 0.135393 0.144350 0.655306 -0.017590 -0.020317 -0.016279 -0.089897 0.005197 -0.036061 -0.101165 1.00000 5.71749433e-01 1.86748256e+00 4.23641283e-01 3.85482246e+02 3.67728138e+00 3.92168792e+02 -1.20043540e+00 -1.46223108e+01 2.14508704e+02 -510.1195 -8.7705 -1.7018 0.0004 0.0011 0.0012 6.5875 25.2715 34.6076 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -510.1188 24.6664 34.1537 41.2101 50.1420 68.0906 83.2004 97.4596 118.3684 122.0873 154.0430 166.3581 170.6610 182.0656 190.0363 196.3295 206.7188 212.6847 214.7719 232.2506 237.5688 250.0627 252.2855 259.4475 290.5784 345.6025 347.8378 376.6712 401.6984 433.1858 476.0706 496.2560 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