Gaussian 09 GINC-KIMIK6013 EGARCIA preopt loose EM64L-G09RevD.01 29-Jul-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p opt=(modredundant,loose) nosymm b3lyp genecp scrf=(pcm,solvent=dichloromethane) empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 360.05801099999996 1 1 AuxInfo=1/0/N:31,3,12,6,9,1,2,8,13;16,17,18,15;14/E:;(1,2,3);/CRV:4.3,6.3,7.3,9.2;;/rA:34CC3CHHC3HCCHHCH2AuP4CCCHHHHHHHHHHHHCHHH/rB:;;s3;s3;s2s3;s6;s1s2;s2;s9;s9;s3s9;s1s8;s1;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s8;s12;s12;s1;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-296197.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB chk=tsr5 #p opt=(modredundant,loose) nosymm b3lyp genecp scrf=(pcm,solvent=dich 1/7=-1,14=-1,18=120,19=15,26=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=8,25=1,30=1,70=2201,71=1,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=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=1024,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 preopt loose B F 1 13 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 12 12 12 1 1 12 1 12 12 1 1 12 1 197 31 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 196.9666000 30.9737634 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 0 1 0 0 1 1 0 1 3 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 3 3 3 3 6 8 8 9 9 9 12 12 14 15 15 15 16 16 16 17 17 17 18 18 18 31 31 31 8 13 14 31 6 8 9 4 5 6 12 7 13 28 10 11 12 29 30 15 16 17 18 19 20 21 22 23 24 25 26 27 32 33 34 1.4162 1.3459 2.0841 1.511 1.3484 1.4592 1.5173 1.0962 1.1005 1.5019 1.5502 1.0867 1.2897 1.0951 1.0993 1.0962 1.5517 1.0952 1.0929 2.3457 1.8351 1.8362 1.8359 1.0936 1.0949 1.0937 1.0937 1.0947 1.0938 1.0949 1.0936 1.0937 1.0934 1.0973 1.0979 estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 8 8 14 6 6 8 4 4 4 5 5 6 2 2 3 1 1 1 2 2 13 2 2 2 10 10 11 3 3 3 9 9 29 14 14 14 16 16 17 15 15 15 19 19 20 15 15 15 22 22 23 15 15 15 25 25 26 1 1 1 32 32 33 1 1 1 2 2 2 3 3 3 3 3 3 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 31 31 31 31 31 31 14 31 31 8 9 9 5 6 12 6 12 12 3 7 7 2 13 28 13 28 28 10 11 12 11 12 12 9 29 30 29 30 30 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 32 33 34 33 34 34 126.2534 116.2484 117.3474 121.0537 111.282 127.5135 106.3287 112.4889 113.3224 109.5614 112.1033 103.1139 112.2018 124.5886 123.1434 128.7631 59.4368 116.5498 110.0394 114.403 106.6777 110.1463 112.8005 103.042 106.5509 112.1221 112.2879 105.3613 109.2646 112.8174 109.2971 112.4434 107.6021 114.7995 112.7706 113.749 104.8459 104.9034 104.7824 109.482 110.187 109.5326 109.4056 108.7762 109.4346 109.4881 110.281 109.4122 109.4449 108.7048 109.4848 110.3067 109.455 109.437 109.417 109.4541 108.7463 111.5547 113.9434 106.3527 109.719 106.694 108.2136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 1 1 14 14 15 15 9 9 -1 -2 180.4749 estimate D2E/DX2|estimate D2E/DX2 182.1432 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 14 14 14 31 31 31 8 8 8 31 31 31 8 8 8 14 14 14 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 4 4 5 5 12 12 4 4 4 5 5 5 6 6 6 2 2 2 10 10 10 11 11 11 14 14 14 17 17 17 18 18 18 14 14 14 16 16 16 18 18 18 14 14 14 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 15 15 15 15 15 15 31 31 31 31 31 31 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 13 28 2 13 28 16 17 18 16 17 18 32 33 34 32 33 34 3 7 3 7 1 13 28 1 13 28 10 11 12 10 11 12 2 7 2 7 2 7 9 29 30 9 29 30 9 29 30 3 29 30 3 29 30 3 29 30 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1.7089 -90.3653 175.189 -173.6848 94.241 -0.2047 -155.7894 -36.5128 83.0297 18.2341 137.5107 -102.9468 -135.4625 -10.5489 108.5749 48.7187 173.6322 -67.2439 -174.8386 2.2756 1.0179 178.1321 167.2836 -126.3741 -6.3124 -7.8474 58.495 178.5566 -106.9025 134.1917 12.8811 68.6218 -50.284 -171.5946 -136.9134 45.924 105.0506 -72.1121 -14.474 168.3634 143.3904 26.0645 -93.5776 -96.2421 146.4319 26.7898 21.5111 -95.8148 144.5431 -20.9534 96.3505 -144.2241 97.4578 -145.2383 -25.8129 -142.6114 -25.3075 94.1179 58.7159 179.085 -60.4782 -65.5865 54.7825 175.2194 -175.6887 -55.3196 65.1172 -59.9553 179.5643 59.0829 65.627 -54.8533 -175.3348 175.8165 55.3362 -65.1452 -178.012 -57.5711 61.5127 55.7386 176.1795 -64.7367 -54.4093 66.0316 -174.8847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 195 204 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. local minimum Step number 10 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00371 0.00386 0.00613 0.00624 0.00687 0.00692 0.00941 0.01089 0.01260 0.01452 0.01654 0.02146 0.02610 0.03342 0.03369 0.03486 0.04187 0.04870 0.05204 0.05759 0.05874 0.05913 0.05918 0.05924 0.05988 0.06018 0.06029 0.06639 0.06722 0.07039 0.07282 0.07518 0.07657 0.07956 0.08185 0.08287 0.09447 0.10493 0.11100 0.11279 0.14837 0.15874 0.15925 0.15957 0.15974 0.15994 0.15998 0.16000 0.16000 0.16000 0.16006 0.16031 0.16083 0.16097 0.16255 0.16442 0.18376 0.18423 0.21579 0.21976 0.22884 0.23471 0.23595 0.23851 0.24406 0.25166 0.26767 0.27038 0.29673 0.31229 0.31512 0.33627 0.33779 0.33892 0.34015 0.34108 0.34119 0.34220 0.34227 0.34252 0.34270 0.34324 0.34386 0.34390 0.34392 0.34399 0.34411 0.34440 0.34482 0.34617 0.35196 0.36432 0.38940 0.46401 0.52593 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -7.41719766e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.67567 2.54342 3.93914 2.85609 2.54831 2.75697 2.86714 2.07147 2.07971 2.83821 2.92956 2.05365 2.43907 2.06965 2.07748 2.07148 2.93197 2.06963 2.06543 4.43220 3.46813 3.46978 3.46920 2.06669 2.06871 2.06671 2.06687 2.06879 2.06672 2.06913 2.06680 2.06670 2.06637 2.07308 2.07459 2.21169 2.02767 2.04176 2.11348 1.94217 2.22479 1.85595 1.96388 1.97773 1.91215 1.95643 1.79925 1.95830 2.17396 2.14978 2.24655 1.03716 2.03412 1.92157 1.99738 1.86208 1.92114 1.97009 1.79800 1.85920 1.95705 1.96045 1.83901 1.90645 1.96934 1.90740 1.96304 1.87779 1.98938 1.98156 1.98685 1.82920 1.83066 1.82918 1.91027 1.92448 1.91001 1.90952 1.89864 1.91070 1.91076 1.92369 1.91068 1.91009 1.89789 1.91052 1.92477 1.91094 1.90949 1.90970 1.91039 1.89832 1.94732 1.98803 1.85687 1.91474 1.86162 1.88917 3.17569 3.17198 0.04031 -1.56839 3.06622 -3.02963 1.64486 -0.00372 -2.78316 -0.70230 1.40377 0.26781 2.34866 -1.82846 -2.35772 -0.17813 1.90164 0.84831 3.02790 -1.17552 -3.05149 0.04009 0.01635 3.10792 2.92304 -2.20183 -0.10488 -0.13193 1.02639 3.12334 -1.86298 2.34548 0.22698 1.19902 -0.87570 -2.99421 -2.38942 0.80139 1.83312 -1.25926 -0.25255 2.93826 2.50434 0.45706 -1.63062 -1.67801 2.55789 0.47022 0.37678 -1.67050 2.52501 -0.36779 1.67884 -2.52004 1.69720 -2.53935 -0.45505 -2.49283 -0.44620 1.63810 1.02959 3.13096 -1.04955 -1.14727 0.95410 3.05677 -3.06898 -0.96761 1.13507 -1.04348 3.13781 1.03544 1.13832 -0.96357 -3.06594 3.06109 0.95920 -1.14316 -3.12461 -1.02241 1.05644 0.97237 3.07457 -1.12976 -0.94934 1.15286 -3.05148 0.00007 0.00058 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00005 0.00001 0.00005 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00023 0.00002 -0.00015 0.00003 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00002 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-0.00007 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00012 0.00000 0.00008 -0.00004 0.00004 -0.00003 0.00001 -0.00003 -0.00006 -0.00001 0.00003 0.00007 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00013 0.00013 0.00004 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00005 0.00018 0.00006 0.00006 0.00013 0.00005 0.00005 0.00013 -0.00095 -0.00108 -0.00092 -0.00105 -0.00118 -0.00102 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00043 -0.00006 -0.00035 0.00002 0.00029 0.00026 0.00022 0.00020 0.00016 0.00012 0.00034 0.00037 0.00035 0.00043 0.00046 0.00044 0.00020 -0.00017 0.00020 -0.00017 0.00020 -0.00017 0.00005 0.00003 0.00003 0.00006 0.00004 0.00004 0.00003 0.00002 0.00001 -0.00021 -0.00019 -0.00019 -0.00022 -0.00020 -0.00020 -0.00017 -0.00015 -0.00015 0.00004 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0.00009 0.00007 0.00005 0.00008 0.00018 0.00016 0.00019 -0.00016 -0.00017 -0.00015 -0.00025 -0.00026 -0.00024 -0.00018 -0.00019 -0.00018 0.00048 0.00046 0.00061 0.00035 0.00033 0.00048 0.00034 0.00032 0.00047 -0.00004 0.00003 0.00000 -0.00041 -0.00034 -0.00037 -0.00025 -0.00019 -0.00021 -0.00023 -0.00036 -0.00038 0.00024 0.00011 0.00009 0.00014 0.00002 0.00000 2.67557 2.54342 3.93907 2.85603 2.54831 2.75693 2.86711 2.07147 2.07972 2.83822 2.92956 2.05365 2.43901 2.06969 2.07743 2.07150 2.93202 2.06961 2.06545 4.43223 3.46808 3.46974 3.46914 2.06667 2.06866 2.06671 2.06686 2.06881 2.06672 2.06913 2.06678 2.06669 2.06634 2.07304 2.07462 2.21163 2.02764 2.04182 2.11350 1.94221 2.22479 1.85594 1.96383 1.97773 1.91226 1.95643 1.79920 1.95829 2.17398 2.14978 2.24657 1.03720 2.03408 1.92135 1.99744 1.86199 1.92113 1.97007 1.79794 1.85919 1.95698 1.96062 1.83903 1.90643 1.96933 1.90742 1.96304 1.87779 1.98890 1.98187 1.98690 1.82925 1.83080 1.82912 1.91009 1.92459 1.91001 1.90953 1.89862 1.91077 1.91080 1.92363 1.91075 1.91004 1.89787 1.91052 1.92483 1.91080 1.90956 1.90964 1.91044 1.89834 1.94727 1.98794 1.85698 1.91474 1.86165 1.88917 3.17578 3.17229 0.04015 -1.56827 3.06641 -3.02945 1.64532 -0.00318 -2.78331 -0.70262 1.40371 0.26711 2.34780 -1.82905 -2.35773 -0.17824 1.90154 0.84862 3.02811 -1.17529 -3.05207 0.03966 0.01638 3.10811 2.92381 -2.20117 -0.10446 -0.13188 1.02632 3.12303 -1.86278 2.34571 0.22705 1.19988 -0.87480 -2.99347 -2.38948 0.80117 1.83302 -1.25951 -0.25268 2.93797 2.50442 0.45712 -1.63053 -1.67795 2.55795 0.47029 0.37696 -1.67034 2.52520 -0.36795 1.67868 -2.52019 1.69695 -2.53961 -0.45529 -2.49301 -0.44639 1.63793 1.03007 3.13142 -1.04894 -1.14692 0.95443 3.05726 -3.06864 -0.96729 1.13554 -1.04352 3.13784 1.03545 1.13791 -0.96392 -3.06630 3.06084 0.95901 -1.14338 -3.12484 -1.02276 1.05606 0.97261 3.07469 -1.12967 -0.94920 1.15288 -3.05148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000012 0.002541 0.000761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.424390e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 3 3 3 3 6 8 8 9 9 9 12 12 14 15 15 15 16 16 16 17 17 17 18 18 18 31 31 31 8 13 14 31 6 8 9 4 5 6 12 7 13 28 10 11 12 29 30 15 16 17 18 19 20 21 22 23 24 25 26 27 32 33 34 1.4159 1.3459 2.0845 1.5114 1.3485 1.4589 1.5172 1.0962 1.1005 1.5019 1.5503 1.0867 1.2907 1.0952 1.0994 1.0962 1.5515 1.0952 1.093 2.3454 1.8353 1.8361 1.8358 1.0936 1.0947 1.0937 1.0937 1.0948 1.0937 1.0949 1.0937 1.0937 1.0935 1.097 1.0978 -DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 14 6 6 8 4 4 4 5 5 6 2 2 3 1 1 1 2 2 13 2 2 2 10 10 11 3 3 3 9 9 29 14 14 14 16 16 17 15 15 15 19 19 20 15 15 15 22 22 23 15 15 15 25 25 26 1 1 1 32 32 33 1 1 1 2 2 2 3 3 3 3 3 3 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 31 31 31 31 31 31 14 31 31 8 9 9 5 6 12 6 12 12 3 7 7 2 13 28 13 28 28 10 11 12 11 12 12 9 29 30 29 30 30 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 32 33 34 33 34 34 126.7202 116.1768 116.9843 121.0936 111.2783 127.4713 106.3382 112.5222 113.3157 109.5579 112.095 103.0896 112.2025 124.5589 123.1734 128.7179 59.4247 116.5466 110.0978 114.4416 106.6893 110.0735 112.878 103.018 106.5243 112.1308 112.3253 105.3678 109.2315 112.835 109.286 112.4736 107.5897 113.9831 113.5353 113.8381 104.8053 104.8892 104.8045 109.4502 110.2647 109.4357 109.4074 108.7839 109.4753 109.4785 110.2192 109.4737 109.4402 108.7412 109.4645 110.281 109.4889 109.4057 109.4177 109.4574 108.766 111.5729 113.9055 106.3906 109.7063 106.6627 108.2416 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 1 14 15 9 -1 181.9538 -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 14 14 14 31 31 31 8 8 8 31 31 31 8 8 8 14 14 14 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 4 4 5 5 12 12 4 4 4 5 5 5 6 6 6 2 2 2 10 10 10 11 11 11 14 14 14 17 17 17 18 18 18 14 14 14 16 16 16 18 18 18 14 14 14 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 15 15 15 15 15 15 31 31 31 31 31 31 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 13 28 2 13 28 16 17 18 16 17 18 32 33 34 32 33 34 3 7 3 7 1 13 28 1 13 28 10 11 12 10 11 12 2 7 2 7 2 7 9 29 30 9 29 30 9 29 30 3 29 30 3 29 30 3 29 30 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 2.3098 -89.8621 175.6815 -173.5848 94.2433 -0.2131 -159.463 -40.2388 80.4299 15.3441 134.5684 -104.763 -135.0875 -10.2061 108.9557 48.6047 173.486 -67.3521 -174.8374 2.2969 0.9366 178.0709 167.4779 -126.1556 -6.0094 -7.5588 58.8078 178.9539 -106.7409 134.3862 13.0048 68.6987 -50.1741 -171.5555 -136.9035 45.916 105.0303 -72.1502 -14.4698 168.3497 143.4881 26.1877 -93.4274 -96.1431 146.5565 26.9414 21.5879 -95.7125 144.6724 -21.0728 96.1907 -144.3877 97.2424 -145.4941 -26.0725 -142.8287 -25.5652 93.8564 58.9914 179.391 -60.1346 -65.7338 54.6659 175.1403 -175.8394 -55.4397 65.0347 -59.7871 179.7832 59.3266 65.2209 -55.2087 -175.6653 175.3878 54.9581 -65.4985 -179.0268 -58.5796 60.5297 55.7128 176.16 -64.7306 -54.3934 66.0538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 9 12 16 17 18 31 4 5 7 10 11 13 19 20 21 22 23 24 25 26 27 28 29 30 32 33 34 15 6-31G* 14 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 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 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 15 15 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 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 1 No pseudopotential on this center. 24 1 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 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 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 34 34 34 1.00e+00 60 F Grimme-D3 -0.0326571152 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection 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 0 360.05801099999996 AuxInfo=1/0/N:31,3,12,6,9,1,2,8,13;16,17,18,15;14/E:;(1,2,3);/CRV:4.3,6.3,7.3,9.2;;/rA:34CC3CHHC3HCCHHCH2AuP4CCCHHHHHHHHHHHHCHHH/rB:;;s3;s3;s2s3;s6;s1s2;s2;s9;s9;s3s9;s1s8;s1;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s8;s12;s12;s1;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.592827 0.000000 4.946442 2.367404 0.000000 5.798803 3.215583 1.096189 0.000000 5.424634 2.995068 1.100516 1.758154 0.000000 3.780642 1.348430 1.501927 2.171848 2.138634 0.000000 4.145753 2.159393 2.285065 2.626551 2.719870 1.086730 0.000000 1.416225 1.459209 3.752442 4.529018 4.289810 2.444900 2.741528 0.000000 3.275160 1.517277 2.466905 3.377532 3.041855 2.367609 3.414403 2.669808 0.000000 3.364178 2.158619 3.051912 4.079584 3.272851 3.014591 4.004180 3.047517 1.099333 0.000000 3.265707 2.189246 3.365751 4.121150 4.064531 3.206581 4.198537 2.979716 1.096178 1.759745 0.000000 4.713227 2.402627 1.550245 2.224963 2.213212 2.390730 3.433723 3.831783 1.551732 2.213866 2.213527 0.000000 1.345917 2.254405 4.531260 5.202266 5.244024 3.347460 3.701514 1.289690 3.061623 3.576060 2.893054 4.302333 0.000000 2.084117 3.603655 5.652574 6.597417 6.063614 4.936570 5.628637 3.136895 3.343600 3.048343 2.969685 4.877817 2.837823 0.000000 4.429139 5.523081 7.132001 8.079012 7.440154 6.794801 7.643184 5.392662 4.711974 4.167958 4.169571 6.012876 5.066276 2.345739 0.000000 5.445950 7.001891 8.744799 9.736829 8.967308 8.285351 9.037592 6.623175 6.375389 5.741174 5.915526 7.735349 6.305509 3.532887 1.835113 0.000000 5.401528 5.809048 6.891862 7.855788 6.994105 6.896217 7.837810 6.058685 4.712084 3.921718 4.413659 5.714069 6.043352 3.494021 1.836179 2.909623 0.000000 5.457839 6.355297 7.833765 8.639601 8.314472 7.609720 8.511098 6.331129 5.404115 5.142953 4.566082 6.522580 5.714708 3.513080 1.835894 2.910521 2.909001 0.000000 5.393258 6.991381 8.725524 9.765002 8.834767 8.223711 8.916358 6.561133 6.478243 5.730004 6.192878 7.853906 6.427025 3.667920 2.429487 1.093650 3.135467 3.872774 0.000000 6.474126 7.866582 9.465012 10.444350 9.662494 9.129070 9.935219 7.600685 7.097172 6.433714 6.603633 8.361376 7.277075 4.492900 2.439898 1.094877 3.050123 3.055924 1.786202 0.000000 5.434554 7.281152 9.202498 10.165540 9.512135 8.604772 9.291564 6.722749 6.804232 6.296202 6.263459 8.233000 6.246833 3.684559 2.430191 1.093675 3.872249 3.133012 1.778251 1.786542 0.000000 5.347165 5.769288 6.824244 7.847801 6.776177 6.790317 7.670646 5.978328 4.811443 3.859306 4.745790 5.826291 6.164377 3.629574 2.430587 3.136192 1.093725 3.871838 2.968519 3.385645 4.152294 0.000000 6.438843 6.873633 7.863242 8.796698 7.949364 7.945989 8.905872 7.135619 5.718863 4.955124 5.361861 6.623484 7.061128 4.464387 2.442002 3.052451 1.094693 3.055517 3.386984 2.787921 4.052093 1.786546 0.000000 5.358352 5.298626 6.118382 7.026485 6.254813 6.295531 7.300068 5.786905 4.027014 3.311906 3.731574 4.842884 5.805715 3.620328 2.429579 3.871263 1.093759 3.129662 4.150596 4.049726 4.740916 1.777587 1.787013 0.000000 6.484461 7.318032 8.660685 9.467325 9.080488 8.542598 9.475733 7.357085 6.271808 5.924709 5.475358 7.296054 6.791793 4.478942 2.442271 3.061632 3.048017 1.094949 4.061260 2.802697 3.394233 4.051165 2.789540 3.374270 0.000000 5.406555 5.895271 7.175637 7.903245 7.722965 7.076348 8.023385 6.067447 4.826722 4.712467 3.908486 5.786968 5.446067 3.631635 2.429789 3.872656 3.138399 1.093598 4.742084 4.058177 4.146135 4.151687 3.397347 2.965319 1.786343 0.000000 5.449773 6.654787 8.330451 9.105796 8.892402 7.949099 8.775658 6.434012 5.891391 5.749456 4.988875 7.089159 5.643329 3.667345 2.429595 3.128255 3.870817 1.093668 4.143882 3.381644 2.956435 4.740832 4.052300 4.147244 1.786809 1.777870 0.000000 2.142771 2.156165 4.093689 4.723185 4.592554 2.614689 2.449545 1.095127 3.589355 4.010673 3.977655 4.520118 1.916578 4.112629 6.417343 7.541664 7.113666 7.365864 7.418538 8.553219 7.574153 6.973506 8.194717 6.862816 8.404420 7.118827 7.399945 0.000000 5.151238 2.946371 2.173247 2.390419 3.045329 2.930534 3.884442 4.281923 2.174974 3.041894 2.372273 1.095185 4.486521 5.303553 6.378841 8.167164 6.213561 6.595173 8.413621 8.762488 8.592236 6.490222 7.061698 5.292908 7.376298 5.740459 7.091654 4.935190 0.000000 5.458122 3.312187 2.216272 2.820195 2.433939 3.303588 4.320986 4.708921 2.212984 2.425677 2.807706 1.092935 5.212978 5.309100 6.074989 7.785694 5.449222 6.592535 7.886757 8.301360 8.405607 5.536253 6.268104 4.498922 7.235680 5.852084 7.298050 5.449996 1.765750 0.000000 1.511022 3.896805 6.217362 7.012980 6.651859 4.898640 4.989392 2.486308 4.766599 4.824159 4.750905 6.159143 2.309463 3.085461 5.289886 5.897466 6.470881 6.341426 5.747728 6.982795 5.666589 6.345707 7.453933 6.604906 7.349249 6.465413 6.137335 2.601249 6.577042 6.932538 0.000000 2.166246 4.660469 7.021848 7.789956 7.537054 5.746912 5.894813 3.306927 5.365480 5.454145 5.137948 6.802605 2.725564 3.196042 5.180732 5.635938 6.602659 6.034620 5.614794 6.707198 5.217347 6.602487 7.505258 6.816068 7.035444 6.246165 5.654902 3.501159 7.108199 7.573119 1.093383 0.000000 2.198447 4.058072 6.255963 6.942414 6.709434 4.820948 4.678024 2.604778 5.191510 5.388212 5.276900 6.433499 2.562968 4.075910 6.340887 6.994733 7.462371 7.333253 6.828491 8.079706 6.750194 7.315770 8.471456 7.518810 8.364945 7.377470 7.109082 2.249693 6.813918 7.296105 1.097339 1.791449 0.000000 2.103043 4.405182 6.637145 7.514847 6.909002 5.371189 5.455479 3.092100 5.197869 5.032568 5.297763 6.613584 3.220553 3.277628 5.291001 5.650581 6.365178 6.583137 5.308471 6.741665 5.476383 6.077539 7.326928 6.628934 7.513490 6.832773 6.450996 3.211691 7.170008 7.278013 1.097921 1.758010 1.778404 0.000000 0.7522974 0.2828320 0.2206343 -10.20576 -10.20373 -10.20359 -10.20345 -10.20038 -10.19821 -10.19262 -6.61055 -4.77206 -4.77205 -4.76977 -4.18152 -2.37010 -2.34925 -2.34764 -0.89964 -0.85825 -0.80113 -0.76327 -0.73322 -0.72249 -0.72239 -0.71190 -0.61902 -0.58621 -0.57919 -0.55232 -0.52340 -0.50416 -0.48262 -0.47375 -0.46539 -0.45736 -0.45711 -0.43565 -0.43108 -0.43078 -0.42180 -0.41677 -0.41332 -0.40703 -0.39582 -0.37936 -0.37553 -0.37440 -0.36711 -0.36312 -0.36049 -0.33817 -0.33214 -0.32163 -0.32088 -0.29547 -0.27869 -0.27053 -0.08937 -0.02654 -0.02534 -0.02096 -0.00139 0.01878 0.02809 0.04140 0.05084 0.06607 0.08404 0.09041 0.09429 0.09592 0.09909 0.10116 0.10975 0.11339 0.12771 0.13250 0.13639 0.14322 0.14979 0.15718 0.16094 0.16272 0.16551 0.16709 0.17051 0.17860 0.18196 0.18726 0.19309 0.20310 0.20717 0.21393 0.22716 0.23774 0.24628 0.26289 0.26973 0.27334 0.29212 0.29972 0.33669 0.36583 0.36693 0.39041 0.39367 0.40053 0.41605 0.46277 0.47760 0.50743 0.52542 0.52871 0.53213 0.56102 0.56969 0.58312 0.59098 0.60115 0.61038 0.61865 0.62342 0.62929 0.63431 0.63926 0.65200 0.66198 0.67246 0.68132 0.68373 0.68843 0.70427 0.71261 0.72754 0.73326 0.75447 0.76916 0.77531 0.77727 0.79459 0.79792 0.80958 0.82407 0.83811 0.84366 0.84916 0.85235 0.85722 0.86158 0.86583 0.87591 0.87813 0.88666 0.89281 0.90017 0.91098 0.91515 0.91811 0.92559 0.93247 0.93319 0.93979 0.95162 0.99660 1.00179 1.01496 1.02137 1.03288 1.03672 1.04644 1.06191 1.12509 1.14037 1.18147 1.22082 1.23617 1.25849 1.26879 1.28865 1.31676 1.33175 1.34028 1.34756 1.37112 1.39996 1.45574 1.47038 1.51230 1.55793 1.58087 1.62049 1.65454 1.67980 1.68202 1.71214 1.75514 1.78303 1.79482 1.80509 1.82181 1.84315 1.84509 1.86600 1.87001 1.88941 1.92886 1.95658 1.96321 2.00633 2.03613 2.05065 2.06557 2.08034 2.11296 2.13185 2.16632 2.19902 2.20532 2.20748 2.21759 2.23152 2.23991 2.24094 2.24625 2.25705 2.25907 2.27066 2.28353 2.32866 2.37319 2.40124 2.43520 2.45003 2.49908 2.53742 2.60313 2.62513 2.66042 2.70693 2.71883 2.78784 2.99513 3.06965 43.62224 43.70365 43.89242 87.90214 -0.1584 -0.4629 0.2740 0.5607 -83.7367 -53.5375 -99.7514 -10.9256 1.0619 -0.7278 -4.7282 25.4710 -20.7428 -10.9256 1.0619 -0.7278 74.8471 48.8671 3.5578 -1.5794 13.8167 0.3301 17.1473 34.9967 -4.0055 -2.1576 -1539.3384 -3758.3673 -358.0097 -29.9303 5.9367 -27.1016 24.5998 1.6243 -0.5067 -904.5358 -324.2838 -794.9985 0.1027 6.5739 5.8469 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 0 360.05801099999996 AuxInfo=1/0/N:31,3,12,6,9,1,2,8,13;16,17,18,15;14/E:;(1,2,3);/CRV:4.3,6.3,7.3,9.2;;/rA:34CC3CHHC3HCCHHCH2AuP4CCCHHHHHHHHHHHHCHHH/rB:;;s3;s3;s2s3;s6;s1s2;s2;s9;s9;s3s9;s1s8;s1;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s8;s12;s12;s1;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.591789 0.000000 4.945663 2.367466 0.000000 5.798103 3.215885 1.096173 0.000000 5.424382 2.994953 1.100537 1.758266 0.000000 3.780494 1.348505 1.501916 2.172232 2.138595 0.000000 4.146046 2.159186 2.285381 2.627466 2.720414 1.086746 0.000000 1.415902 1.458926 3.752468 4.529497 4.289709 2.445195 2.741732 0.000000 3.272626 1.517228 2.466866 3.377851 3.040892 2.367577 3.414249 2.669026 0.000000 3.362844 2.157669 3.050124 4.078195 3.269475 3.012600 4.001786 3.046046 1.099353 0.000000 3.261304 2.190150 3.367036 4.123407 4.064251 3.208226 4.200232 2.979439 1.096178 1.759457 0.000000 4.710519 2.402033 1.550259 2.224880 2.213136 2.390331 3.433495 3.830742 1.551534 2.213814 2.213816 0.000000 1.345917 2.255766 4.532040 5.202685 5.245094 3.347883 3.700662 1.290701 3.064411 3.580135 2.896791 4.303055 0.000000 2.084503 3.614660 5.666621 6.608963 6.081924 4.948994 5.640093 3.143140 3.355138 3.070142 2.969523 4.888709 2.835588 0.000000 4.428840 5.566341 7.197962 8.141205 7.516589 6.845346 7.687427 5.412561 4.770934 4.247225 4.209433 6.080141 5.066926 2.345420 0.000000 5.412874 7.030448 8.813245 9.798095 9.058274 8.325591 9.066744 6.615334 6.430543 5.829786 5.943189 7.806613 6.263085 3.516874 1.835256 0.000000 5.434068 5.925295 7.053583 8.019962 7.162720 7.030298 7.963127 6.133276 4.851363 4.071730 4.529255 5.879875 6.099004 3.508796 1.836128 2.908903 0.000000 5.458577 6.375389 7.865417 8.666551 8.354714 7.632376 8.529492 6.339514 5.435081 5.191497 4.584349 6.555697 5.710805 3.514487 1.835820 2.910298 2.909333 0.000000 5.356489 7.030057 8.811925 9.845052 8.946252 8.277832 8.958667 6.556849 6.544648 5.830166 6.228409 7.941340 6.385254 3.649467 2.429180 1.093645 3.135526 3.872427 0.000000 6.447829 7.910834 9.557321 10.531066 9.778505 9.187968 9.981843 7.603561 7.171089 6.539783 6.648977 8.457435 7.244908 4.481359 2.440959 1.094712 3.049422 3.057861 1.786082 0.000000 5.380546 7.273037 9.227066 10.179039 9.561714 8.603770 9.278887 6.683686 6.823499 6.354431 6.256688 8.261767 6.170006 3.659647 2.428991 1.093657 3.870849 3.130559 1.778319 1.786842 0.000000 5.384725 5.908559 7.020298 8.046002 6.984478 6.953229 7.823940 6.067383 4.973725 4.037182 4.874469 6.021684 6.227951 3.646758 2.430421 3.131413 1.093739 3.871745 2.964176 3.378679 4.148069 0.000000 6.464863 6.988947 8.035152 8.972500 8.133069 8.083431 9.034094 7.205425 5.859180 5.107071 5.475876 6.798917 7.107911 4.475074 2.441168 3.053595 1.094757 3.051772 3.391335 2.789129 4.051708 1.786558 0.000000 5.409297 5.431070 6.290243 7.204742 6.421517 6.444276 7.441079 5.880617 4.181164 3.459049 3.871550 5.023809 5.891177 3.642445 2.430298 3.871331 1.093659 3.134221 4.149613 4.051134 4.740370 1.777921 1.786760 0.000000 6.485166 7.355866 8.722581 9.525930 9.153155 8.587320 9.513745 7.373530 6.326824 5.997671 5.515191 7.361669 6.791446 4.479917 2.441849 3.060684 3.047908 1.094938 4.060880 2.804015 3.391225 4.049056 2.785134 3.379418 0.000000 5.428212 5.923407 7.202590 7.928622 7.750279 7.104221 8.050900 6.093674 4.855379 4.746096 3.933270 5.812456 5.472983 3.643224 2.430256 3.872861 3.139551 1.093701 4.742216 4.060181 4.144115 4.154166 3.393089 2.971113 1.786426 0.000000 5.430338 6.635506 8.315619 9.081261 8.890951 7.928013 8.750255 6.410096 5.882874 5.768038 4.965619 7.075698 5.603230 3.659688 2.429089 3.127429 3.870766 1.093652 4.142393 3.383257 2.953147 4.740082 4.048811 4.151163 1.786824 1.778160 0.000000 2.142515 2.156433 4.094514 4.725399 4.592160 2.615687 2.450339 1.095211 3.589268 4.007849 3.979522 4.520316 1.917632 4.117010 6.431737 7.522420 7.183904 7.370777 7.401675 8.544147 7.521891 7.057647 8.260039 6.955119 8.415775 7.145475 7.371498 0.000000 5.146126 2.944238 2.172848 2.390158 3.045386 2.928859 3.882825 4.279145 2.174672 3.042624 2.373387 1.095204 4.484623 5.307330 6.433997 8.218321 6.371728 6.617662 8.480155 8.839125 8.597508 6.673274 7.229096 5.475408 7.431669 5.762685 7.061056 4.934702 0.000000 5.456808 3.312692 2.216536 2.819419 2.434640 3.304007 4.321619 4.708997 2.213217 2.427015 2.806734 1.092981 5.214966 5.323916 6.156750 7.885792 5.633097 6.636815 8.005168 8.429854 8.464422 5.753609 6.469199 4.688292 7.318166 5.876580 7.299059 5.450689 1.765662 0.000000 1.511377 3.895524 6.216405 7.012599 6.650807 4.898132 4.989156 2.485376 4.764233 4.821601 4.747874 6.156715 2.308980 3.080331 5.267431 5.825584 6.468634 6.332262 5.662749 6.913758 5.578295 6.340309 7.442194 6.627411 7.331266 6.485009 6.115960 2.599543 6.572821 6.931215 0.000000 2.166854 4.658531 7.019886 7.787466 7.535901 5.744559 5.891462 3.304615 5.364526 5.455552 5.136204 6.800301 2.721970 3.187773 5.142816 5.533021 6.581267 6.018006 5.494944 6.605934 5.095904 6.573281 7.470593 6.826211 7.004010 6.266540 5.628816 3.496860 7.103019 7.572829 1.093474 0.000000 2.198066 4.055037 6.252750 6.940701 6.704578 4.817977 4.674764 2.602155 5.188331 5.382730 5.275836 6.430164 2.564076 4.071674 6.321847 6.922449 7.471763 7.324547 6.744760 8.010506 6.655914 7.324115 8.470777 7.556012 8.348698 7.400520 7.082352 2.245637 6.810368 7.293176 1.097029 1.791130 0.000000 2.103782 4.406486 6.639744 7.518453 6.911985 5.375234 5.461663 3.094380 5.194985 5.028426 5.291757 6.612210 3.221105 3.272521 5.266450 5.586457 6.344440 6.574156 5.227140 6.676712 5.408656 6.050253 7.298903 6.626000 7.494006 6.844737 6.440264 3.214620 7.166563 7.277367 1.097827 1.757650 1.778392 0.000000 0.7670630 0.2784969 0.2191293 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= 263 263 263 263 263 MxSgAt= 34 MxSgA2= 34. 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= 263 263 263 263 263 MxSgAt= 34 MxSgA2= 34. 1 -6.23088294e-02 -1.82121806e-01 1.07785374e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 6 6 6 1 1 6 1 6 6 1 1 6 1 79 15 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 6 1 1 1 0.000001564 0.000370016 -0.000964311 0.000054985 0.000015945 -0.000143573 0.000013749 -0.000125662 0.000069637 -0.000036165 0.000006504 -0.000001619 -0.000009163 0.000006879 -0.000007392 -0.000088275 -0.000028634 -0.000036437 0.000067429 0.000024905 0.000012063 0.000157841 0.000178920 0.000119248 -0.000011882 -0.000027002 0.000038915 -0.000006994 -0.000100118 0.000046119 -0.000001947 0.000077783 -0.000061765 0.000126747 0.000006463 -0.000044406 -0.000111348 -0.000348350 0.000956221 -0.000309920 -0.000072072 -0.000110680 0.000136806 -0.000283219 0.000149997 0.000068704 0.000063892 -0.000026058 0.000047009 0.000076145 0.000067414 0.000046685 0.000105299 0.000015009 0.000031353 0.000062072 0.000048466 -0.000001522 -0.000075745 -0.000025079 -0.000013887 -0.000085814 0.000056337 -0.000019873 0.000041920 -0.000012422 0.000068745 0.000095854 0.000037143 -0.000028443 0.000049907 -0.000038753 0.000004049 -0.000038962 -0.000066003 -0.000115883 0.000061231 -0.000038665 -0.000041549 -0.000011390 -0.000035680 0.000068484 -0.000011735 -0.000040303 0.000007188 -0.000024472 -0.000027147 -0.000041774 -0.000007745 0.000008338 0.000055042 -0.000171661 -0.000027369 0.000029544 0.000008697 0.000007441 -0.000163646 0.000118120 0.000025032 0.000016345 0.000042028 0.000050282 0.000964311 0.000163444 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -908.812348213161 -908.812392783221 -0.000044570060 -908.812393252078 -0.000000468857 -908.812393269237 -0.000000017160 -908.812393280069 -0.000000010831 -908.812393280614 -0.000000000546 -908.812393280802 -0.000000000188 -908.812393281 7 8.149598277470e+02 -4.170465275537e+03 1.399965832145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=503539014. IVT= 236183 IEndB= 236183 NGot= 5502926848 MDV= 5010479666 LenX= 5010479666 LenY= 5010409000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT4935S 2023-07-29T10:59:48.000 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 C C C H H C H C C H H C H Au P C C C H H H H H H H H H H H H C H H H -0.145992 0.207619 -0.318025 0.171478 0.177087 -0.132647 0.171736 -0.265647 -0.361263 0.200429 0.196582 -0.292110 0.279128 -0.152036 0.656396 -0.657808 -0.656934 -0.654620 0.218323 0.206387 0.217864 0.217365 0.206759 0.217141 0.206657 0.216841 0.217541 0.217043 0.163337 0.158225 -0.508701 0.217436 0.180506 0.223906 1.00000 -10.20567 -10.20369 -10.20350 -10.20321 -10.20018 -10.19813 -10.19249 -6.61044 -4.77195 -4.77194 -4.76966 -4.18146 -2.37004 -2.34919 -2.34759 -0.89954 -0.85817 -0.80102 -0.76317 -0.73306 -0.72242 -0.72222 -0.71176 -0.61890 -0.58614 -0.57909 -0.55220 -0.52332 -0.50401 -0.48242 -0.47363 -0.46546 -0.45719 -0.45707 -0.43554 -0.43094 -0.43068 -0.42166 -0.41667 -0.41323 -0.40710 -0.39560 -0.37926 -0.37545 -0.37414 -0.36697 -0.36293 -0.36033 -0.33808 -0.33184 -0.32157 -0.32083 -0.29560 -0.27871 -0.27045 -0.08930 -0.02637 -0.02521 -0.02114 -0.00159 0.01895 0.02834 0.04126 0.05098 0.06626 0.08425 0.09022 0.09383 0.09623 0.09898 0.10143 0.10951 0.11410 0.12761 0.13262 0.13650 0.14335 0.14972 0.15765 0.16096 0.16289 0.16546 0.16738 0.17041 0.17865 0.18207 0.18718 0.19313 0.20251 0.20811 0.21482 0.22644 0.23832 0.24409 0.26171 0.26917 0.27271 0.29439 0.30049 0.33712 0.36486 0.36764 0.39021 0.39481 0.40096 0.41680 0.46280 0.47614 0.50737 0.52598 0.52816 0.53333 0.56134 0.56961 0.58338 0.59102 0.60036 0.61016 0.61867 0.62330 0.62880 0.63669 0.63899 0.65225 0.66220 0.67281 0.68197 0.68483 0.68824 0.70365 0.71269 0.72732 0.73291 0.75464 0.76825 0.77539 0.77775 0.79481 0.79907 0.80949 0.82426 0.83772 0.84216 0.84933 0.85236 0.85736 0.86169 0.86477 0.87524 0.87763 0.88596 0.89394 0.90021 0.91101 0.91613 0.91865 0.92546 0.93227 0.93419 0.94017 0.95264 0.99479 1.00255 1.01444 1.02073 1.03310 1.03441 1.04747 1.06127 1.12734 1.14157 1.18035 1.22046 1.23491 1.25859 1.26883 1.28975 1.31875 1.33207 1.33928 1.34544 1.37190 1.39773 1.45588 1.46960 1.51339 1.55805 1.57968 1.62060 1.65368 1.67970 1.68181 1.71245 1.75506 1.78376 1.79463 1.80445 1.82291 1.84279 1.84504 1.86672 1.87016 1.88903 1.92923 1.95682 1.96285 2.00602 2.03636 2.04885 2.06540 2.08048 2.11281 2.13141 2.16631 2.19911 2.20558 2.20753 2.21793 2.23154 2.23996 2.24097 2.24685 2.25791 2.25912 2.27071 2.28397 2.32893 2.37300 2.40123 2.43533 2.44999 2.49889 2.53718 2.60328 2.62545 2.66028 2.70758 2.71799 2.78910 2.99560 3.07005 43.62203 43.70226 43.89219 87.90242 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 C C C H H C H C C H H C H Au P C C C H H H H H H H H H H H H C H H H -0.145204 0.207694 -0.318041 0.171467 0.177022 -0.132525 0.171659 -0.267220 -0.360496 0.199557 0.196864 -0.292017 0.279324 -0.152268 0.657241 -0.657872 -0.656970 -0.654720 0.218444 0.206309 0.217908 0.217176 0.206772 0.217049 0.206656 0.216808 0.217592 0.216996 0.163248 0.158106 -0.508440 0.217422 0.180636 0.223822 1.00000 -5.53367857e-02 -1.56023996e-01 1.07836541e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1407 -0.3966 0.2741 0.5022 -83.8402 -52.9666 -99.7894 -10.9092 0.9215 -0.8447 -4.9748 25.8988 -20.9240 -10.9092 0.9215 -0.8447 77.3383 49.0110 5.0891 -1.2050 14.8541 0.5846 18.3176 35.5997 -2.9803 -1.7598 -1522.4350 -3817.4507 -357.5106 -29.4301 12.5034 -28.3231 30.6184 8.9026 9.1234 -913.2602 -320.8163 -808.2496 3.5545 8.3210 5.7385 0 -908.8123933 9.806E-9 1.12E-4 -3.6986566,19.2551317,-15.5564751,-8.1106929,0.6851047,-0.6280245 C01 [X(C11H21Au1P1)] 0.4606763 0.3703665 0.1453635 0.000141708 0.000403399 -0.000649439 -0.000010815 0.000023615 -0.000029797 -0.000002858 -0.000006561 0.000001138 0.000001587 -0.000002580 -0.000004291 -0.000004624 -0.000001380 -0.000003676 0.000013021 0.000002422 0.000001590 -0.000000889 -0.000001734 -0.000000716 -0.000017248 0.000052343 -0.000002395 0.000008621 0.000025287 -0.000006175 -0.000001945 -0.000014478 0.000010994 0.000019821 0.000019454 -0.000005488 0.000008258 -0.000016818 0.000002521 -0.000134096 -0.000435873 0.000673135 0.000011444 -0.000022063 0.000016882 -0.000029608 0.000014465 0.000000623 -0.000001417 0.000000891 0.000008181 0.000010862 -0.000006180 0.000013617 0.000013948 0.000007502 -0.000006097 -0.000006356 -0.000008326 0.000005715 0.000009236 -0.000012032 0.000002157 0.000005743 -0.000006400 -0.000000584 -0.000005981 0.000004115 -0.000002387 -0.000003042 0.000009541 -0.000004742 0.000002060 -0.000000958 -0.000005441 -0.000009532 -0.000006761 0.000003629 -0.000002582 -0.000001624 -0.000013578 -0.000007981 -0.000001287 0.000002991 0.000018319 -0.000005495 0.000014334 -0.000000285 -0.000002266 -0.000012155 -0.000002414 -0.000000131 -0.000006472 -0.000010823 -0.000015653 -0.000004962 -0.000008093 -0.000007709 0.000002860 -0.000016411 0.000009255 0.000003119 0.000012370 0.000004020 -0.000005090 360.05801099999996 AuxInfo=1/0/N:31,3,12,6,9,1,2,8,13;16,17,18,15;14/E:;(1,2,3);/CRV:4.3,6.3,7.3,9.2;;/rA:34CC3CHHC3HCCHHCH2AuP4CCCHHHHHHHHHHHHCHHH/rB:;;s3;s3;s2s3;s6;s1s2;s2;s9;s9;s3s9;s1s8;s1;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s8;s12;s12;s1;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK6013 EGARCIA opt freq EM64L-G09RevD.01 29-Jul-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FTS #p opt=(calcfc,ts,noeigentest,maxstep=7,modredundant) geom=checkpoint guess=read freq=noraman nosymm b3lyp genecp scrf=(pcm,solvent=dichloromethane) empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 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 0 360.05801099999996 AuxInfo=1/0/N:31,3,12,6,9,1,2,8,13;16,17,18,15;14/E:;(1,2,3);/CRV:4.3,6.3,7.3,9.2;;/rA:34CC3CHHC3HCCHHCH2AuP4CCCHHHHHHHHHHHHCHHH/rB:;;s3;s3;s2s3;s6;s1s2;s2;s9;s9;s3s9;s1s8;s1;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s8;s12;s12;s1;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; nprocshared=20 mem=41GB chk=tsr5 #p opt=(calcfc,ts,noeigentest,maxstep=7,modredundant) geom=checkpoint 1/5=1,8=7,10=4,11=1,14=-1,18=120,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=2,72=9,74=-5,116=-2,124=31,140=1/1,2,3 4/5=1/1 5/5=2,7=1024,8=3,13=1,38=6,53=9/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=7,10=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=2,14=-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=1024,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/5=1,8=7,11=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 Redundant internal coordinates found in file. B A 1 13 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 12 12 12 1 1 12 1 12 12 1 1 12 1 197 31 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 196.9666000 30.9737634 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 0 1 0 0 1 1 0 1 3 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (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 1 1 1 1 2 2 2 3 3 3 3 6 8 8 9 9 9 12 12 14 15 15 15 16 16 16 17 17 17 18 18 18 31 31 31 8 13 14 31 6 8 9 4 5 6 12 7 13 28 10 11 12 29 30 15 16 17 18 19 20 21 22 23 24 25 26 27 32 33 34 1.4159 1.3459 2.0845 1.5114 1.3485 1.4589 1.5172 1.0962 1.1005 1.5019 1.5503 1.0867 1.2907 1.0952 1.0994 1.0962 1.5515 1.0952 1.093 2.3454 1.8353 1.8361 1.8358 1.0936 1.0947 1.0937 1.0937 1.0948 1.0937 1.0949 1.0937 1.0937 1.0935 1.097 1.0978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 14 6 6 8 4 4 4 5 5 6 2 2 3 1 1 1 2 2 13 2 2 2 10 10 11 3 3 3 9 9 29 14 14 14 16 16 17 15 15 15 19 19 20 15 15 15 22 22 23 15 15 15 25 25 26 1 1 1 32 32 33 1 1 1 2 2 2 3 3 3 3 3 3 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 31 31 31 31 31 31 14 31 31 8 9 9 5 6 12 6 12 12 3 7 7 2 13 28 13 28 28 10 11 12 11 12 12 9 29 30 29 30 30 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 32 33 34 33 34 34 126.7202 116.1768 116.9843 121.0936 111.2783 127.4713 106.3382 112.5222 113.3157 109.5579 112.095 103.0896 112.2025 124.5589 123.1734 128.7179 59.4247 116.5466 110.0978 114.4416 106.6893 110.0735 112.878 103.018 106.5243 112.1308 112.3253 105.3678 109.2315 112.835 109.286 112.4736 107.5897 113.9831 113.5353 113.8381 104.8053 104.8892 104.8045 109.4502 110.2647 109.4357 109.4074 108.7839 109.4753 109.4785 110.2192 109.4737 109.4402 108.7412 109.4645 110.281 109.4889 109.4057 109.4177 109.4574 108.766 111.5729 113.9055 106.3906 109.7063 106.6627 108.2416 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A64 A65 1 1 14 14 15 15 9 9 -1 -2 181.9538 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.7412 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 14 14 14 31 31 31 8 8 8 31 31 31 8 8 8 14 14 14 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 4 4 5 5 12 12 4 4 4 5 5 5 6 6 6 2 2 2 10 10 10 11 11 11 14 14 14 17 17 17 18 18 18 14 14 14 16 16 16 18 18 18 14 14 14 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 15 15 15 15 15 15 31 31 31 31 31 31 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 13 28 2 13 28 16 17 18 16 17 18 32 33 34 32 33 34 3 7 3 7 1 13 28 1 13 28 10 11 12 10 11 12 2 7 2 7 2 7 9 29 30 9 29 30 9 29 30 3 29 30 3 29 30 3 29 30 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2.3098 -89.8621 175.6815 -173.5848 94.2433 -0.2131 -159.463 -40.2388 80.4299 15.3441 134.5684 -104.763 -135.0875 -10.2061 108.9557 48.6047 173.486 -67.3521 -174.8374 2.2969 0.9366 178.0709 167.4779 -126.1556 -6.0094 -7.5588 58.8078 178.9539 -106.7409 134.3862 13.0048 68.6987 -50.1741 -171.5555 -136.9035 45.916 105.0303 -72.1502 -14.4698 168.3497 143.4881 26.1877 -93.4274 -96.1431 146.5565 26.9414 21.5879 -95.7125 144.6724 -21.0728 96.1907 -144.3877 97.2424 -145.4941 -26.0725 -142.8287 -25.5652 93.8564 58.9914 179.391 -60.1346 -65.7338 54.6659 175.1403 -175.8394 -55.4397 65.0347 -59.7871 179.7832 59.3266 65.2209 -55.2087 -175.6653 175.3878 54.9581 -65.4985 -179.0268 -58.5796 60.5297 55.7128 176.16 -64.7306 -54.3934 66.0538 -174.8368 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 7.00e-02 1.00e-07 1.00e-06 195 204 Berny optimization. saddle point Step number 2 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01143 0.00142 0.00146 0.00199 0.00233 0.00258 0.00352 0.00668 0.00869 0.01048 0.01377 0.01517 0.01838 0.02109 0.02673 0.02956 0.03164 0.03459 0.03953 0.04007 0.04064 0.04181 0.04189 0.04202 0.04224 0.04478 0.04648 0.04698 0.05060 0.05381 0.05616 0.06039 0.06306 0.06838 0.06860 0.07200 0.07228 0.07425 0.08078 0.09328 0.09549 0.09674 0.09814 0.10598 0.11143 0.11445 0.11462 0.11645 0.11688 0.11830 0.12519 0.12648 0.12845 0.13478 0.13590 0.14380 0.14636 0.15219 0.15309 0.16241 0.16998 0.19025 0.20495 0.21601 0.21814 0.22232 0.22929 0.23360 0.24917 0.29555 0.29685 0.30303 0.32593 0.32667 0.33440 0.33628 0.33708 0.33867 0.34065 0.34096 0.34199 0.34287 0.34323 0.34385 0.34520 0.34534 0.34579 0.34676 0.34878 0.35032 0.35097 0.35099 0.36554 0.39845 0.52326 0.54985 5.007556786e-08 -4.96197752e-08 Linear search 1 2 0.00018071 0.00000004 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.67502 2.52781 3.94092 2.85745 2.54904 2.75451 2.86725 2.07145 2.07975 2.83773 2.92954 2.05364 2.45849 2.06972 2.07733 2.07141 2.93210 2.06958 2.06540 4.43177 3.46812 3.46978 3.46917 2.06669 2.06866 2.06671 2.06687 2.06883 2.06671 2.06914 2.06679 2.06669 2.06629 2.07315 2.07435 2.21123 2.02769 2.04150 2.11262 1.94206 2.22570 1.85583 1.96364 1.97813 1.91180 1.95657 1.79940 1.95824 2.17393 2.14988 2.24730 1.02657 2.03423 1.92012 1.99760 1.86427 1.92103 1.96995 1.79793 1.85931 1.95712 1.96059 1.83906 1.90643 1.96922 1.90752 1.96298 1.87783 1.98873 1.98198 1.98728 1.82910 1.83083 1.82890 1.90998 1.92471 1.91003 1.90952 1.89858 1.91081 1.91084 1.92370 1.91072 1.90999 1.89785 1.91052 1.92491 1.91069 1.90965 1.90958 1.91046 1.89832 1.94672 1.98737 1.85866 1.91393 1.86225 1.88900 3.17591 3.17250 0.02562 -1.57233 3.06442 -3.03312 1.65212 0.00568 -2.77268 -0.69230 1.41419 0.26665 2.34702 -1.82967 -2.36305 -0.18556 1.89482 0.85307 3.03056 -1.17225 -3.05058 0.04110 0.01643 3.10811 2.93284 -2.20662 -0.10775 -0.12109 1.02264 3.12151 -1.86298 2.34551 0.22696 1.19803 -0.87666 -2.99521 -2.38999 0.80071 1.83308 -1.25940 -0.25268 2.93802 2.50452 0.45709 -1.63054 -1.67760 2.55816 0.47053 0.37695 -1.67048 2.52507 -0.36786 1.67883 -2.51996 1.69698 -2.53952 -0.45512 -2.49275 -0.44606 1.63833 1.03073 3.13206 -1.04817 -1.14617 0.95516 3.05811 -3.06759 -0.96626 1.13669 -1.04354 3.13781 1.03540 1.13762 -0.96421 -3.06662 3.06044 0.95860 -1.14380 -3.12462 -1.02263 1.05616 0.97280 3.07478 -1.12962 -0.94876 1.15322 -3.05118 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 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 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00009 0.00137 -0.00011 -0.00009 -0.00002 0.00010 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00041 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 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 0.00002 -0.00002 0.00000 0.00005 0.00006 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00067 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00009 0.00005 -0.00004 0.00000 -0.00002 -0.00005 0.00065 0.00013 -0.00018 0.00027 -0.00025 -0.00055 -0.00036 -0.00032 -0.00035 0.00005 0.00008 0.00006 0.00001 0.00013 0.00009 -0.00032 -0.00020 -0.00024 -0.00016 -0.00014 -0.00002 0.00000 -0.00054 0.00030 0.00027 -0.00071 0.00014 0.00010 0.00006 0.00007 0.00005 0.00022 0.00022 0.00020 0.00001 -0.00002 -0.00002 -0.00004 -0.00001 -0.00004 0.00003 0.00004 0.00004 0.00002 0.00003 0.00003 0.00004 0.00005 0.00004 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 0.00005 0.00005 0.00005 0.00004 0.00003 0.00003 0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00009 0.00137 -0.00011 -0.00009 -0.00002 0.00010 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00041 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 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 0.00002 -0.00002 0.00000 0.00005 0.00006 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00067 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00009 0.00005 -0.00004 0.00000 -0.00002 -0.00005 0.00065 0.00013 -0.00018 0.00027 -0.00025 -0.00055 -0.00036 -0.00032 -0.00035 0.00005 0.00008 0.00006 0.00001 0.00013 0.00009 -0.00032 -0.00020 -0.00024 -0.00016 -0.00014 -0.00002 0.00000 -0.00054 0.00030 0.00027 -0.00071 0.00014 0.00010 0.00006 0.00007 0.00005 0.00022 0.00022 0.00020 0.00001 -0.00002 -0.00002 -0.00004 -0.00001 -0.00004 0.00003 0.00004 0.00004 0.00002 0.00003 0.00003 0.00004 0.00005 0.00004 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 0.00005 0.00005 0.00005 0.00004 0.00003 0.00003 0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 2.67511 2.52918 3.94082 2.85736 2.54902 2.75461 2.86724 2.07146 2.07975 2.83775 2.92954 2.05364 2.45808 2.06972 2.07734 2.07141 2.93209 2.06959 2.06541 4.43181 3.46811 3.46978 3.46917 2.06669 2.06866 2.06671 2.06687 2.06883 2.06671 2.06914 2.06679 2.06669 2.06629 2.07314 2.07437 2.21121 2.02768 2.04155 2.11267 1.94206 2.22566 1.85583 1.96364 1.97812 1.91182 1.95657 1.79939 1.95825 2.17393 2.14988 2.24726 1.02724 2.03422 1.92010 1.99759 1.86426 1.92103 1.96995 1.79793 1.85931 1.95710 1.96060 1.83905 1.90642 1.96923 1.90751 1.96299 1.87783 1.98873 1.98198 1.98725 1.82910 1.83083 1.82891 1.90998 1.92471 1.91003 1.90952 1.89858 1.91081 1.91085 1.92369 1.91072 1.90999 1.89785 1.91052 1.92491 1.91069 1.90965 1.90958 1.91046 1.89832 1.94676 1.98740 1.85857 1.91397 1.86221 1.88900 3.17589 3.17245 0.02627 -1.57220 3.06425 -3.03284 1.65187 0.00513 -2.77303 -0.69262 1.41385 0.26669 2.34710 -1.82961 -2.36304 -0.18542 1.89491 0.85275 3.03036 -1.17249 -3.05074 0.04096 0.01641 3.10811 2.93230 -2.20631 -0.10748 -0.12180 1.02277 3.12161 -1.86291 2.34558 0.22701 1.19825 -0.87644 -2.99501 -2.38999 0.80069 1.83306 -1.25944 -0.25269 2.93799 2.50455 0.45713 -1.63050 -1.67758 2.55819 0.47056 0.37698 -1.67043 2.52511 -0.36791 1.67877 -2.52002 1.69693 -2.53958 -0.45518 -2.49281 -0.44614 1.63826 1.03078 3.13211 -1.04812 -1.14614 0.95519 3.05815 -3.06757 -0.96624 1.13672 -1.04356 3.13779 1.03539 1.13762 -0.96421 -3.06661 3.06044 0.95861 -1.14379 -3.12463 -1.02265 1.05614 0.97279 3.07477 -1.12962 -0.94879 1.15320 -3.05120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000005 0.000992 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 2.280041e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 3 3 3 3 6 8 8 9 9 9 12 12 14 15 15 15 16 16 16 17 17 17 18 18 18 31 31 31 8 13 14 31 6 8 9 4 5 6 12 7 13 28 10 11 12 29 30 15 16 17 18 19 20 21 22 23 24 25 26 27 32 33 34 1.4156 1.3377 2.0854 1.5121 1.3489 1.4576 1.5173 1.0962 1.1006 1.5017 1.5502 1.0867 1.301 1.0952 1.0993 1.0961 1.5516 1.0952 1.093 2.3452 1.8352 1.8361 1.8358 1.0936 1.0947 1.0937 1.0937 1.0948 1.0937 1.0949 1.0937 1.0936 1.0934 1.0971 1.0977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 14 6 6 8 4 4 4 5 5 6 2 2 3 1 1 1 2 2 13 2 2 2 10 10 11 3 3 3 9 9 29 14 14 14 16 16 17 15 15 15 19 19 20 15 15 15 22 22 23 15 15 15 25 25 26 1 1 1 32 32 33 1 1 1 2 2 2 3 3 3 3 3 3 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 31 31 31 31 31 31 14 31 31 8 9 9 5 6 12 6 12 12 3 7 7 2 13 28 13 28 28 10 11 12 11 12 12 9 29 30 29 30 30 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 32 33 34 33 34 34 126.6939 116.1778 116.9694 121.044 111.2721 127.5234 106.3313 112.508 113.3385 109.5382 112.1034 103.098 112.1991 124.5569 123.179 128.7611 58.818 116.5528 110.015 114.4542 106.8148 110.0669 112.8695 103.0136 106.5309 112.1346 112.3335 105.3703 109.2302 112.8281 109.2928 112.4706 107.5919 113.9456 113.559 113.8627 104.7995 104.8988 104.7884 109.4336 110.2779 109.4364 109.4074 108.7804 109.4812 109.4833 110.2197 109.4763 109.4346 108.7386 109.4648 110.2894 109.4743 109.415 109.4109 109.4613 108.7657 111.5389 113.8677 106.4932 109.6601 106.6988 108.2318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 1 14 15 9 -1 181.9663 -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 14 14 14 31 31 31 8 8 8 31 31 31 8 8 8 14 14 14 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 4 4 5 5 12 12 4 4 4 5 5 5 6 6 6 2 2 2 10 10 10 11 11 11 14 14 14 17 17 17 18 18 18 14 14 14 16 16 16 18 18 18 14 14 14 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 15 15 15 15 15 15 31 31 31 31 31 31 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 13 28 2 13 28 16 17 18 16 17 18 32 33 34 32 33 34 3 7 3 7 1 13 28 1 13 28 10 11 12 10 11 12 2 7 2 7 2 7 9 29 30 9 29 30 9 29 30 3 29 30 3 29 30 3 29 30 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 1.468 -90.0877 175.5785 -173.7849 94.6595 0.3257 -158.8626 -39.6659 81.0274 15.2777 134.4744 -104.8323 -135.3929 -10.6315 108.565 48.8771 173.6385 -67.165 -174.7855 2.3549 0.9413 178.0816 168.0394 -126.4298 -6.1736 -6.938 58.5928 178.8491 -106.7408 134.388 13.0039 68.6422 -50.229 -171.6131 -136.9366 45.8773 105.0276 -72.1585 -14.4776 168.3363 143.4984 26.1894 -93.4233 -96.1191 146.5719 26.9592 21.5975 -95.7115 144.6759 -21.0768 96.1898 -144.3832 97.2299 -145.5035 -26.0765 -142.824 -25.5575 93.8695 59.0564 179.4538 -60.0558 -65.6708 54.7266 175.217 -175.7602 -55.3627 65.1277 -59.7907 179.7832 59.3243 65.1808 -55.2452 -175.7042 175.35 54.924 -65.535 -179.0273 -58.5925 60.5133 55.7372 176.1719 -64.7223 -54.3602 66.0745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 9 12 16 17 18 31 4 5 7 10 11 13 19 20 21 22 23 24 25 26 27 28 29 30 32 33 34 15 6-31G* 14 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 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 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 15 15 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 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 1 No pseudopotential on this center. 24 1 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 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 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 34 34 34 1.00e+00 60 F Grimme-D3 -0.0325380023 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 2.591789 0.000000 4.945663 2.367466 0.000000 5.798103 3.215885 1.096173 0.000000 5.424382 2.994953 1.100537 1.758266 0.000000 3.780494 1.348505 1.501916 2.172232 2.138595 0.000000 4.146046 2.159186 2.285381 2.627466 2.720414 1.086746 0.000000 1.415902 1.458926 3.752468 4.529497 4.289709 2.445195 2.741732 0.000000 3.272626 1.517228 2.466866 3.377851 3.040892 2.367577 3.414249 2.669026 0.000000 3.362844 2.157669 3.050124 4.078195 3.269475 3.012600 4.001786 3.046046 1.099353 0.000000 3.261304 2.190150 3.367036 4.123407 4.064251 3.208226 4.200232 2.979439 1.096178 1.759457 0.000000 4.710519 2.402033 1.550259 2.224880 2.213136 2.390331 3.433495 3.830742 1.551534 2.213814 2.213816 0.000000 1.345917 2.255766 4.532040 5.202685 5.245094 3.347883 3.700662 1.290701 3.064411 3.580135 2.896791 4.303055 0.000000 2.084503 3.614660 5.666621 6.608963 6.081924 4.948994 5.640093 3.143140 3.355138 3.070142 2.969523 4.888709 2.835588 0.000000 4.428840 5.566341 7.197962 8.141205 7.516589 6.845346 7.687427 5.412561 4.770934 4.247225 4.209433 6.080141 5.066926 2.345420 0.000000 5.412874 7.030448 8.813245 9.798095 9.058274 8.325591 9.066744 6.615334 6.430543 5.829786 5.943189 7.806613 6.263085 3.516874 1.835256 0.000000 5.434068 5.925295 7.053583 8.019962 7.162720 7.030298 7.963127 6.133276 4.851363 4.071730 4.529255 5.879875 6.099004 3.508796 1.836128 2.908903 0.000000 5.458577 6.375389 7.865417 8.666551 8.354714 7.632376 8.529492 6.339514 5.435081 5.191497 4.584349 6.555697 5.710805 3.514487 1.835820 2.910298 2.909333 0.000000 5.356489 7.030057 8.811925 9.845052 8.946252 8.277832 8.958667 6.556849 6.544648 5.830166 6.228409 7.941340 6.385254 3.649467 2.429180 1.093645 3.135526 3.872427 0.000000 6.447829 7.910834 9.557321 10.531066 9.778505 9.187968 9.981843 7.603561 7.171089 6.539783 6.648977 8.457435 7.244908 4.481359 2.440959 1.094712 3.049422 3.057861 1.786082 0.000000 5.380546 7.273037 9.227066 10.179039 9.561714 8.603770 9.278887 6.683686 6.823499 6.354431 6.256688 8.261767 6.170006 3.659647 2.428991 1.093657 3.870849 3.130559 1.778319 1.786842 0.000000 5.384725 5.908559 7.020298 8.046002 6.984478 6.953229 7.823940 6.067383 4.973725 4.037182 4.874469 6.021684 6.227951 3.646758 2.430421 3.131413 1.093739 3.871745 2.964176 3.378679 4.148069 0.000000 6.464863 6.988947 8.035152 8.972500 8.133069 8.083431 9.034094 7.205425 5.859180 5.107071 5.475876 6.798917 7.107911 4.475074 2.441168 3.053595 1.094757 3.051772 3.391335 2.789129 4.051708 1.786558 0.000000 5.409297 5.431070 6.290243 7.204742 6.421517 6.444276 7.441079 5.880617 4.181164 3.459049 3.871550 5.023809 5.891177 3.642445 2.430298 3.871331 1.093659 3.134221 4.149613 4.051134 4.740370 1.777921 1.786760 0.000000 6.485166 7.355866 8.722581 9.525930 9.153155 8.587320 9.513745 7.373530 6.326824 5.997671 5.515191 7.361669 6.791446 4.479917 2.441849 3.060684 3.047908 1.094938 4.060880 2.804015 3.391225 4.049056 2.785134 3.379418 0.000000 5.428212 5.923407 7.202590 7.928622 7.750279 7.104221 8.050900 6.093674 4.855379 4.746096 3.933270 5.812456 5.472983 3.643224 2.430256 3.872861 3.139551 1.093701 4.742216 4.060181 4.144115 4.154166 3.393089 2.971113 1.786426 0.000000 5.430338 6.635506 8.315619 9.081261 8.890951 7.928013 8.750255 6.410096 5.882874 5.768038 4.965619 7.075698 5.603230 3.659688 2.429089 3.127429 3.870766 1.093652 4.142393 3.383257 2.953147 4.740082 4.048811 4.151163 1.786824 1.778160 0.000000 2.142515 2.156433 4.094514 4.725399 4.592160 2.615687 2.450339 1.095211 3.589268 4.007849 3.979522 4.520316 1.917632 4.117010 6.431737 7.522420 7.183904 7.370777 7.401675 8.544147 7.521891 7.057647 8.260039 6.955119 8.415775 7.145475 7.371498 0.000000 5.146126 2.944238 2.172848 2.390158 3.045386 2.928859 3.882825 4.279145 2.174672 3.042624 2.373387 1.095204 4.484623 5.307330 6.433997 8.218321 6.371728 6.617662 8.480155 8.839125 8.597508 6.673274 7.229096 5.475408 7.431669 5.762685 7.061056 4.934702 0.000000 5.456808 3.312692 2.216536 2.819419 2.434640 3.304007 4.321619 4.708997 2.213217 2.427015 2.806734 1.092981 5.214966 5.323916 6.156750 7.885792 5.633097 6.636815 8.005168 8.429854 8.464422 5.753609 6.469199 4.688292 7.318166 5.876580 7.299059 5.450689 1.765662 0.000000 1.511377 3.895524 6.216405 7.012599 6.650807 4.898132 4.989156 2.485376 4.764233 4.821601 4.747874 6.156715 2.308980 3.080331 5.267431 5.825584 6.468634 6.332262 5.662749 6.913758 5.578295 6.340309 7.442194 6.627411 7.331266 6.485009 6.115960 2.599543 6.572821 6.931215 0.000000 2.166854 4.658531 7.019886 7.787466 7.535901 5.744559 5.891462 3.304615 5.364526 5.455552 5.136204 6.800301 2.721970 3.187773 5.142816 5.533021 6.581267 6.018006 5.494944 6.605934 5.095904 6.573281 7.470593 6.826211 7.004010 6.266540 5.628816 3.496860 7.103019 7.572829 1.093474 0.000000 2.198066 4.055037 6.252750 6.940701 6.704578 4.817977 4.674764 2.602155 5.188331 5.382730 5.275836 6.430164 2.564076 4.071674 6.321847 6.922449 7.471763 7.324547 6.744760 8.010506 6.655914 7.324115 8.470777 7.556012 8.348698 7.400520 7.082352 2.245637 6.810368 7.293176 1.097029 1.791130 0.000000 2.103782 4.406486 6.639744 7.518453 6.911985 5.375234 5.461663 3.094380 5.194985 5.028426 5.291757 6.612210 3.221105 3.272521 5.266450 5.586457 6.344440 6.574156 5.227140 6.676712 5.408656 6.050253 7.298903 6.626000 7.494006 6.844737 6.440264 3.214620 7.166563 7.277367 1.097827 1.757650 1.778392 0.000000 0.7670630 0.2784969 0.2191293 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 0 360.05801099999996 AuxInfo=1/0/N:31,3,12,6,9,1,2,8,13;16,17,18,15;14/E:;(1,2,3);/CRV:4.3,6.3,7.3,9.2;;/rA:34CC3CHHC3HCCHHCH2AuP4CCCHHHHHHHHHHHHCHHH/rB:;;s3;s3;s2s3;s6;s1s2;s2;s9;s9;s3s9;s1s8;s1;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s8;s12;s12;s1;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.590773 0.000000 4.945359 2.367518 0.000000 5.796745 3.216013 1.096167 0.000000 5.425589 2.994774 1.100556 1.758197 0.000000 3.780006 1.348896 1.501660 2.171828 2.138134 0.000000 4.145410 2.159516 2.285198 2.626899 2.720016 1.086739 0.000000 1.415562 1.457622 3.750864 4.528004 4.287590 2.443786 2.740301 0.000000 3.272513 1.517283 2.466950 3.378146 3.040869 2.367850 3.414501 2.668510 0.000000 3.365601 2.157576 3.050092 4.078308 3.269323 3.012734 4.001946 3.045361 1.099276 0.000000 3.259139 2.190067 3.367116 4.123799 4.064261 3.208429 4.200381 2.979557 1.096141 1.759442 0.000000 4.709866 2.402054 1.550247 2.225144 2.213245 2.390262 3.433421 3.829750 1.551599 2.213861 2.213948 0.000000 1.337660 2.261702 4.537801 5.208609 5.251108 3.355603 3.709710 1.300975 3.066183 3.581531 2.895069 4.305902 0.000000 2.085446 3.614357 5.667203 6.609163 6.083323 4.949355 5.640313 3.143385 3.355484 3.072444 2.968318 4.889135 2.827245 0.000000 4.429531 5.566297 7.199149 8.142628 7.517890 6.845935 7.687674 5.412540 4.771898 4.248688 4.210248 6.081833 5.059285 2.345192 0.000000 5.412351 7.028614 8.812966 9.798070 9.058024 8.324313 9.064840 6.613219 6.430329 5.830050 5.943177 7.807322 6.253483 3.515934 1.835248 0.000000 5.435248 5.924693 7.054794 8.021690 7.163894 7.030493 7.962937 6.131843 4.851933 4.072267 4.529940 5.881834 6.092817 3.509063 1.836131 2.908786 0.000000 5.460098 6.378674 7.869380 8.671047 8.358377 7.636189 8.533122 6.343415 5.438779 5.194840 4.588344 6.559935 5.705693 3.514756 1.835807 2.910469 2.909010 0.000000 5.355955 7.026487 8.809915 9.843205 8.944290 8.274748 8.954906 6.552778 6.542866 5.828964 6.226906 7.940455 6.375330 3.648679 2.428945 1.093643 3.134559 3.872379 0.000000 6.447599 7.909816 9.558132 10.532308 9.779246 9.187581 9.980759 7.602008 7.171791 6.540718 6.649997 8.459342 7.235816 4.480678 2.441112 1.094688 3.049996 3.057619 1.786061 0.000000 5.378780 7.270939 9.226367 10.178521 9.561043 8.602117 9.276534 6.681588 6.823110 6.354615 6.256553 8.262127 6.159357 3.657827 2.428994 1.093658 3.870816 3.131637 1.778278 1.786887 0.000000 5.385981 5.906478 7.020264 8.046396 6.984513 6.951955 7.822206 6.064100 4.973077 4.036655 4.873946 6.022533 6.221525 3.647286 2.430487 3.130977 1.093739 3.871498 2.962785 3.378960 4.147482 0.000000 6.465975 6.988708 8.036816 8.974862 8.134520 8.083979 9.034198 7.204318 5.860176 5.107732 5.477220 6.801459 7.101633 4.475236 2.441192 3.053782 1.094778 3.051103 3.390673 2.790040 4.052192 1.786512 0.000000 5.410797 5.431422 6.292307 7.207392 6.423499 6.445456 7.441992 5.880118 4.182371 3.459980 3.872787 5.026453 5.886608 3.642887 2.430336 3.871281 1.093658 3.134223 4.148639 4.051801 4.740449 1.777891 1.786780 0.000000 6.486581 7.358757 8.726437 9.530542 9.156532 8.590818 9.517008 7.376786 6.330269 6.000469 5.519167 7.365997 6.786187 4.480129 2.441955 3.061241 3.047363 1.094943 4.060939 2.804191 3.393074 4.048473 2.784160 3.379174 0.000000 5.429996 5.927921 7.207603 7.934257 7.754881 7.109270 8.055866 6.098768 4.860010 4.750019 3.938304 5.817562 5.469563 3.643543 2.430045 3.872884 3.139152 1.093700 4.741907 4.060065 4.144884 4.153907 3.392372 2.971015 1.786354 0.000000 5.431989 6.639475 8.319849 9.085901 8.894940 7.932405 8.754563 6.415316 5.886940 5.771874 4.969821 7.079968 5.598259 3.660105 2.429199 3.127692 3.870563 1.093643 4.142832 3.382651 2.954420 4.740013 4.048205 4.151245 1.786864 1.778148 0.000000 2.142313 2.155456 4.092673 4.723169 4.590218 2.614022 2.448406 1.095248 3.588774 4.007737 3.979163 4.519013 1.927820 4.117476 6.431836 7.520386 7.182888 7.374398 7.397933 8.542587 7.519617 7.055036 8.259239 6.955012 8.418842 7.150201 7.376318 0.000000 5.143690 2.944304 2.172800 2.390503 3.045485 2.928768 3.882669 4.278549 2.174796 3.042719 2.373659 1.095176 4.486404 5.306739 6.435707 8.219274 6.374073 6.622330 8.479494 8.841480 8.598084 6.674440 7.232311 5.478448 7.436792 5.768320 7.065555 4.933272 0.000000 5.457360 3.312665 2.216428 2.819561 2.434717 3.303852 4.321471 4.707948 2.213225 2.427067 2.806900 1.092964 5.217243 5.325220 6.159159 7.887513 5.635962 6.641086 8.005404 8.432815 8.465788 5.755618 6.472601 4.691674 7.322568 5.881383 7.303228 5.449527 1.765652 0.000000 1.512099 3.895029 6.216274 7.011448 6.651825 4.897768 4.988385 2.485726 4.764713 4.824201 4.747030 6.156621 2.304575 3.081519 5.268077 5.824444 6.469429 6.334160 5.661529 6.912685 5.575832 6.340871 7.442863 6.628749 7.332911 6.487402 6.118239 2.599768 6.571310 6.932158 0.000000 2.167040 4.658247 7.019532 7.785850 7.536842 5.743992 5.890264 3.305990 5.365449 5.458997 5.135875 6.800249 2.714868 3.190326 5.145682 5.534935 6.584233 6.021413 5.497361 6.607658 5.096467 6.576299 7.473538 6.829227 7.007446 6.269889 5.632448 3.497331 7.101292 7.574011 1.093434 0.000000 2.198279 4.054333 6.251822 6.938650 6.704638 4.817008 4.673346 2.602695 5.188444 5.384668 5.274974 6.429417 2.564093 4.072813 6.322597 6.921371 7.472272 7.327161 6.743230 8.009516 6.653814 7.324048 8.471255 7.557118 8.351008 7.403721 7.085650 2.245951 6.808327 7.293302 1.097062 1.790616 0.000000 2.105669 4.405847 6.640398 7.518193 6.913948 5.375233 5.461246 3.093036 5.195541 5.031125 5.290763 6.612769 3.216568 3.273262 5.265801 5.583364 6.344409 6.574313 5.224139 6.673664 5.403774 6.050254 7.298498 6.626784 7.493771 6.845656 6.440541 3.213833 7.165717 7.279135 1.097699 1.757928 1.778205 0.000000 0.7672927 0.2784076 0.2190988 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= 263 263 263 263 263 MxSgAt= 34 MxSgA2= 34. -10.20567 -10.20369 -10.20350 -10.20321 -10.20018 -10.19813 -10.19249 -6.61044 -4.77195 -4.77194 -4.76966 -4.18146 -2.37004 -2.34919 -2.34759 -0.89954 -0.85817 -0.80102 -0.76317 -0.73306 -0.72242 -0.72222 -0.71176 -0.61890 -0.58614 -0.57909 -0.55220 -0.52332 -0.50401 -0.48242 -0.47363 -0.46546 -0.45719 -0.45707 -0.43554 -0.43094 -0.43068 -0.42166 -0.41667 -0.41323 -0.40710 -0.39560 -0.37926 -0.37545 -0.37414 -0.36697 -0.36293 -0.36033 -0.33808 -0.33184 -0.32157 -0.32083 -0.29560 -0.27871 -0.27045 -0.08931 -0.02637 -0.02521 -0.02114 -0.00159 0.01895 0.02834 0.04126 0.05098 0.06626 0.08425 0.09022 0.09383 0.09623 0.09898 0.10143 0.10951 0.11410 0.12761 0.13262 0.13650 0.14335 0.14972 0.15765 0.16096 0.16289 0.16546 0.16738 0.17041 0.17865 0.18207 0.18718 0.19313 0.20251 0.20811 0.21482 0.22644 0.23832 0.24409 0.26171 0.26917 0.27271 0.29439 0.30049 0.33712 0.36486 0.36764 0.39021 0.39481 0.40096 0.41680 0.46280 0.47614 0.50737 0.52598 0.52816 0.53333 0.56134 0.56961 0.58338 0.59102 0.60036 0.61016 0.61867 0.62330 0.62880 0.63669 0.63899 0.65225 0.66220 0.67281 0.68197 0.68483 0.68824 0.70365 0.71269 0.72732 0.73291 0.75464 0.76825 0.77539 0.77775 0.79481 0.79907 0.80949 0.82426 0.83772 0.84216 0.84933 0.85236 0.85736 0.86169 0.86477 0.87524 0.87763 0.88596 0.89394 0.90021 0.91101 0.91613 0.91865 0.92546 0.93227 0.93419 0.94017 0.95264 0.99479 1.00255 1.01444 1.02073 1.03310 1.03441 1.04747 1.06127 1.12734 1.14157 1.18035 1.22046 1.23491 1.25859 1.26883 1.28975 1.31875 1.33207 1.33928 1.34544 1.37190 1.39773 1.45588 1.46960 1.51339 1.55805 1.57968 1.62060 1.65368 1.67970 1.68181 1.71245 1.75506 1.78376 1.79463 1.80445 1.82291 1.84279 1.84504 1.86672 1.87016 1.88903 1.92923 1.95682 1.96285 2.00602 2.03636 2.04885 2.06540 2.08048 2.11281 2.13141 2.16631 2.19911 2.20558 2.20753 2.21793 2.23154 2.23996 2.24097 2.24685 2.25791 2.25912 2.27071 2.28397 2.32893 2.37300 2.40123 2.43533 2.44999 2.49889 2.53718 2.60328 2.62545 2.66028 2.70758 2.71799 2.78910 2.99560 3.07005 43.62203 43.70226 43.89219 87.90242 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 C C C H H C H C C H H C H Au P C C C H H H H H H H H H H H H C H H H -0.145204 0.207692 -0.318040 0.171467 0.177022 -0.132524 0.171659 -0.267220 -0.360496 0.199557 0.196864 -0.292016 0.279324 -0.152269 0.657241 -0.657871 -0.656970 -0.654720 0.218443 0.206309 0.217907 0.217176 0.206772 0.217049 0.206656 0.216808 0.217592 0.216996 0.163248 0.158105 -0.508439 0.217422 0.180636 0.223822 1.00000 -0.1407 -0.3966 0.2741 0.5022 -83.8402 -52.9665 -99.7894 -10.9092 0.9215 -0.8447 -4.9748 25.8989 -20.9240 -10.9092 0.9215 -0.8447 77.3383 49.0108 5.0891 -1.2051 14.8541 0.5846 18.3176 35.5997 -2.9803 -1.7598 -1522.4347 -3817.4483 -357.5106 -29.4302 12.5034 -28.3229 30.6184 8.9026 9.1234 -913.2599 -320.8162 -808.2496 3.5544 8.3210 5.7384 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= 263 263 263 263 263 MxSgAt= 34 MxSgA2= 34. 1 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 5502926254 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=509468195. 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= 31375 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 99 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 1.26D-01 1.41D-01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.68D-02 3.87D-02. 99 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 1.06D-04 1.63D-03. 99 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 2.62D-07 6.78D-05. 99 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 3.86D-10 2.36D-06. 65 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 3.40D-13 5.74D-08. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 8.96D-16 9.89D-09. 1 vectors produced by pass 7 Test12= 1.14D-14 1.00D-09 XBig12= 5.40D-18 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 564 with 105 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 247.996 21.574 310.820 1.941 6.578 203.437 -5.53382008e-02 -1.56025443e-01 1.07837268e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 6 6 6 1 1 6 1 6 6 1 1 6 1 79 15 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 6 1 1 1 0.000141850 0.000403275 -0.000649375 -0.000010779 0.000023640 -0.000029758 -0.000002830 -0.000006473 0.000001204 0.000001605 -0.000002557 -0.000004313 -0.000004604 -0.000001381 -0.000003676 0.000012924 0.000002165 0.000001535 -0.000000886 -0.000001688 -0.000000720 -0.000017106 0.000052419 -0.000002421 0.000008388 0.000025296 -0.000006135 -0.000001913 -0.000014459 0.000010970 0.000019854 0.000019475 -0.000005479 0.000008260 -0.000016898 0.000002503 -0.000134119 -0.000435860 0.000673112 0.000011433 -0.000022077 0.000016890 -0.000029684 0.000014668 0.000000613 -0.000001396 0.000000899 0.000008149 0.000010808 -0.000006210 0.000013603 0.000013963 0.000007512 -0.000006047 -0.000006362 -0.000008334 0.000005731 0.000009237 -0.000012059 0.000002166 0.000005744 -0.000006406 -0.000000580 -0.000005972 0.000004111 -0.000002396 -0.000003024 0.000009536 -0.000004735 0.000002071 -0.000000956 -0.000005440 -0.000009524 -0.000006776 0.000003614 -0.000002588 -0.000001638 -0.000013576 -0.000007989 -0.000001296 0.000002974 0.000018292 -0.000005494 0.000014312 -0.000000274 -0.000002248 -0.000012167 -0.000002388 -0.000000119 -0.000006464 -0.000010812 -0.000015648 -0.000004966 -0.000008112 -0.000007709 0.000002858 -0.000016433 0.000009264 0.000003114 0.000012365 0.000004025 -0.000005101 0.000673112 0.000111946 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -908.812303731176 -908.812376931463 -0.000073200286 -908.812378518985 -0.000001587523 -908.812387258373 -0.000008739388 -908.812387459657 -0.000000201284 -908.812387491547 -0.000000031890 -908.812387494924 -0.000000003377 -908.812387495390 -0.000000000466 -908.812387495388 0.000000000002 -908.812387495 9 8.149588849211e+02 -4.170414696738e+03 1.399945523628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=503538984. IVT= 236183 IEndB= 236183 NGot= 5502926848 MDV= 5010479666 LenX= 5010479666 LenY= 5010409000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT2815.200S 2023-07-29T11:02:16.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 8 9 12 14 15 16 17 18 31 C C C C C C C Au P C C C C -0.145204 0.207692 0.030449 0.039136 0.229101 0.035925 0.029338 -0.152269 0.657241 -0.015211 -0.015973 -0.013664 0.113440 1.00000 -10.20521 -10.20361 -10.20344 -10.20312 -10.20039 -10.19850 -10.19271 -6.61034 -4.77185 -4.77184 -4.76956 -4.18112 -2.36967 -2.34884 -2.34729 -0.89959 -0.85829 -0.80094 -0.76318 -0.73342 -0.72235 -0.72216 -0.71160 -0.61940 -0.58641 -0.57913 -0.55255 -0.52347 -0.50355 -0.48255 -0.47349 -0.46535 -0.45714 -0.45699 -0.43535 -0.43087 -0.43063 -0.42174 -0.41661 -0.41278 -0.40706 -0.39550 -0.37966 -0.37533 -0.37406 -0.36720 -0.36322 -0.36059 -0.33769 -0.33157 -0.32130 -0.32056 -0.29535 -0.27852 -0.27104 -0.08963 -0.02648 -0.02530 -0.02098 -0.00118 0.01917 0.02851 0.04130 0.05082 0.06605 0.08433 0.09022 0.09390 0.09628 0.09899 0.10146 0.10939 0.11410 0.12747 0.13258 0.13637 0.14341 0.14972 0.15766 0.16101 0.16298 0.16534 0.16732 0.17039 0.17870 0.18215 0.18702 0.19311 0.20247 0.20818 0.21477 0.22634 0.23808 0.24403 0.26154 0.26921 0.27267 0.29449 0.30073 0.33711 0.36486 0.36844 0.39027 0.39491 0.40093 0.41663 0.46274 0.47608 0.50718 0.52576 0.52851 0.53329 0.56112 0.56948 0.58323 0.59112 0.60022 0.61027 0.61864 0.62319 0.62882 0.63666 0.63894 0.65243 0.66191 0.67276 0.68218 0.68490 0.68824 0.70375 0.71255 0.72762 0.73291 0.75444 0.76855 0.77546 0.77759 0.79473 0.79915 0.80921 0.82433 0.83763 0.84214 0.84905 0.85239 0.85720 0.86173 0.86473 0.87550 0.87749 0.88596 0.89400 0.90028 0.91097 0.91581 0.91843 0.92562 0.93227 0.93436 0.94006 0.95279 0.99482 1.00280 1.01472 1.02079 1.03361 1.03456 1.04720 1.06104 1.12749 1.14113 1.18000 1.22056 1.23460 1.25769 1.26897 1.28917 1.31885 1.33164 1.33887 1.34660 1.37195 1.39783 1.45557 1.46913 1.51468 1.55825 1.58115 1.62068 1.65471 1.67978 1.68194 1.71254 1.75468 1.78344 1.79481 1.80417 1.82279 1.84212 1.84505 1.86668 1.87026 1.88890 1.92855 1.95646 1.96249 2.00578 2.03550 2.04993 2.06453 2.08055 2.11258 2.13088 2.16560 2.19830 2.20565 2.20760 2.21798 2.23161 2.23998 2.24101 2.24570 2.25788 2.25905 2.27033 2.28442 2.32884 2.37279 2.40033 2.43576 2.44978 2.49943 2.53681 2.60317 2.62509 2.66072 2.70727 2.71805 2.78935 2.99555 3.07101 43.62241 43.70243 43.89184 87.90268 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 C C C H H C H C C H H C H Au P C C C H H H H H H H H H H H H C H H H -0.150966 0.206762 -0.318438 0.172080 0.177699 -0.131051 0.172573 -0.261269 -0.360313 0.199837 0.197174 -0.292116 0.278907 -0.153324 0.657238 -0.657871 -0.656971 -0.654700 0.218391 0.206242 0.217904 0.217110 0.206710 0.216964 0.206584 0.216728 0.217559 0.216614 0.163506 0.158396 -0.507340 0.216592 0.179887 0.222901 1.00000 -7.89686655e-02 -1.96300573e-01 1.06253068e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2007 -0.4989 0.2701 0.6018 -83.9537 -52.5490 -99.7977 -10.8181 0.9308 -0.8098 -5.1870 26.2178 -21.0309 -10.8181 0.9308 -0.8098 76.7804 46.8019 4.8979 -1.4718 14.7412 0.5530 18.2724 35.4916 -3.1865 -1.7675 -1523.8121 -3808.9222 -357.5762 -28.4703 12.5600 -26.7533 30.6938 8.8408 8.4472 -912.7278 -320.9175 -808.0790 3.4190 8.2516 5.9077 0 -908.8123875 9.239E-9 1.038E-5 -3.8563715,19.492311,-15.6359395,-8.042991,0.6920439,-0.6020928 C01 [X(C11H21Au1P1)] 0.4374751 0.3302643 0.142973 0.000010676 0.000013912 -0.000006200 0.000004854 0.000007855 -0.000002469 0.000001469 0.000000613 -0.000001789 0.000000009 -0.000000596 -0.000004370 0.000002108 0.000000303 -0.000004188 -0.000003190 -0.000005851 -0.000003412 0.000000732 0.000000340 -0.000001559 -0.000012999 -0.000043010 -0.000044358 -0.000000137 -0.000000469 -0.000001279 0.000000997 0.000000131 -0.000001714 -0.000000526 -0.000000652 -0.000002162 -0.000000583 -0.000000008 -0.000003475 0.000001222 0.000028350 0.000073328 -0.000000264 -0.000000549 -0.000002538 -0.000000791 0.000000708 0.000001718 0.000000458 0.000000289 0.000002563 0.000001068 0.000000187 -0.000000816 -0.000002062 -0.000000701 0.000000529 0.000001482 0.000000975 0.000002875 0.000000235 0.000000339 0.000002329 -0.000000255 0.000000168 0.000003557 0.000002000 0.000000941 -0.000000483 0.000000922 0.000000322 -0.000000780 0.000000630 0.000000129 -0.000001669 -0.000001792 -0.000000835 0.000000242 -0.000002300 -0.000001070 -0.000000529 -0.000002631 -0.000001133 0.000001491 0.000000380 -0.000001796 -0.000008572 -0.000001221 -0.000000934 -0.000003860 0.000000326 -0.000000261 -0.000004376 -0.000003103 0.000000037 0.000001358 -0.000000857 0.000001121 0.000003984 0.000000304 -0.000000285 0.000003669 0.000002839 0.000001427 0.000002957 360.05801099999996 AuxInfo=1/0/N:31,3,12,6,9,1,2,8,13;16,17,18,15;14/E:;(1,2,3);/CRV:4.3,6.3,7.3,9.2;;/rA:34CC3CHHC3HCCHHCH2AuP4CCCHHHHHHHHHHHHCHHH/rB:;;s3;s3;s2s3;s6;s1s2;s2;s9;s9;s3s9;s1s8;s1;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s8;s12;s12;s1;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK6013 EGARCIA 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 0 360.05801099999996 AuxInfo=1/0/N:31,3,12,6,9,1,2,8,13;16,17,18,15;14/E:;(1,2,3);/CRV:4.3,6.3,7.3,9.2;;/rA:34CC3CHHC3HCCHHCH2AuP4CCCHHHHHHHHHHHHCHHH/rB:;;s3;s3;s2s3;s6;s1s2;s2;s9;s9;s3s9;s1s8;s1;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s8;s12;s12;s1;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 12 12 12 1 1 12 1 12 12 1 1 12 1 197 31 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 196.9666000 30.9737634 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 0 1 0 0 1 1 0 1 3 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "tsr5.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 1 1 1 1 2 2 2 3 3 3 3 6 8 8 9 9 9 12 12 14 15 15 15 16 16 16 17 17 17 18 18 18 31 31 31 8 13 14 31 6 8 9 4 5 6 12 7 13 28 10 11 12 29 30 15 16 17 18 19 20 21 22 23 24 25 26 27 32 33 34 1.4156 1.3377 2.0854 1.5121 1.3489 1.4576 1.5173 1.0962 1.1006 1.5017 1.5502 1.0867 1.301 1.0952 1.0993 1.0961 1.5516 1.0952 1.093 2.3452 1.8352 1.8361 1.8358 1.0936 1.0947 1.0937 1.0937 1.0948 1.0937 1.0949 1.0937 1.0936 1.0934 1.0971 1.0977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 14 6 6 8 4 4 4 5 5 6 2 2 3 1 1 1 2 2 13 2 2 2 10 10 11 3 3 3 9 9 29 14 14 14 16 16 17 15 15 15 19 19 20 15 15 15 22 22 23 15 15 15 25 25 26 1 1 1 32 32 33 1 1 1 2 2 2 3 3 3 3 3 3 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 31 31 31 31 31 31 14 31 31 8 9 9 5 6 12 6 12 12 3 7 7 2 13 28 13 28 28 10 11 12 11 12 12 9 29 30 29 30 30 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 32 33 34 33 34 34 126.6939 116.1778 116.9694 121.044 111.2721 127.5234 106.3313 112.508 113.3385 109.5382 112.1034 103.098 112.1991 124.5569 123.179 128.7611 58.818 116.5528 110.015 114.4542 106.8148 110.0669 112.8695 103.0136 106.5309 112.1346 112.3335 105.3703 109.2302 112.8281 109.2928 112.4706 107.5919 113.9456 113.559 113.8627 104.7995 104.8988 104.7884 109.4336 110.2779 109.4364 109.4074 108.7804 109.4812 109.4833 110.2197 109.4763 109.4346 108.7386 109.4648 110.2894 109.4743 109.415 109.4109 109.4613 108.7657 111.5389 113.8677 106.4932 109.6601 106.6988 108.2318 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A64 A65 1 1 14 14 15 15 9 9 -1 -2 181.9663 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.7709 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 14 14 14 31 31 31 8 8 8 31 31 31 8 8 8 14 14 14 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 4 4 5 5 12 12 4 4 4 5 5 5 6 6 6 2 2 2 10 10 10 11 11 11 14 14 14 17 17 17 18 18 18 14 14 14 16 16 16 18 18 18 14 14 14 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 15 15 15 15 15 15 31 31 31 31 31 31 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 13 28 2 13 28 16 17 18 16 17 18 32 33 34 32 33 34 3 7 3 7 1 13 28 1 13 28 10 11 12 10 11 12 2 7 2 7 2 7 9 29 30 9 29 30 9 29 30 3 29 30 3 29 30 3 29 30 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1.468 -90.0877 175.5785 -173.7849 94.6595 0.3257 -158.8626 -39.6659 81.0274 15.2777 134.4744 -104.8323 -135.3929 -10.6315 108.565 48.8771 173.6385 -67.165 -174.7855 2.3549 0.9413 178.0816 168.0394 -126.4298 -6.1736 -6.938 58.5928 178.8491 -106.7408 134.388 13.0039 68.6422 -50.229 -171.6131 -136.9366 45.8773 105.0276 -72.1585 -14.4776 168.3363 143.4984 26.1894 -93.4233 -96.1191 146.5719 26.9592 21.5975 -95.7115 144.6759 -21.0768 96.1898 -144.3832 97.2299 -145.5035 -26.0765 -142.824 -25.5575 93.8695 59.0564 179.4538 -60.0558 -65.6708 54.7266 175.217 -175.7602 -55.3627 65.1277 -59.7907 179.7832 59.3243 65.1808 -55.2452 -175.7042 175.35 54.924 -65.535 -179.0273 -58.5925 60.5133 55.7372 176.1719 -64.7223 -54.3602 66.0745 -174.8197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 7.00e-02 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. -0.01188 0.00141 0.00146 0.00199 0.00234 0.00257 0.00349 0.00675 0.00868 0.01047 0.01375 0.01520 0.01847 0.02119 0.02666 0.02953 0.03143 0.03465 0.03953 0.04004 0.04062 0.04180 0.04190 0.04202 0.04225 0.04475 0.04646 0.04698 0.05044 0.05378 0.05634 0.06046 0.06306 0.06833 0.06855 0.07216 0.07230 0.07435 0.08075 0.09325 0.09542 0.09672 0.09804 0.10423 0.11140 0.11445 0.11464 0.11645 0.11688 0.11820 0.12511 0.12647 0.12835 0.13462 0.13578 0.14423 0.14634 0.15219 0.15310 0.16228 0.16979 0.19032 0.20443 0.21602 0.21817 0.22233 0.22930 0.23354 0.24914 0.29565 0.29701 0.30317 0.32601 0.32683 0.33462 0.33636 0.33744 0.33873 0.34073 0.34113 0.34200 0.34288 0.34326 0.34396 0.34521 0.34533 0.34579 0.34681 0.34886 0.35033 0.35096 0.35098 0.36562 0.39939 0.52320 0.54909 R2 R13 A17 D26 D1 1 -0.52371 0.48998 -0.32261 0.23864 -0.23685 D23 D24 D6 D27 D5 Angle between quadratic step and forces= 91.05 degrees. 1 2 0.00017671 0.00000004 0.00000003 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.67502 2.52781 3.94092 2.85745 2.54904 2.75451 2.86725 2.07145 2.07975 2.83773 2.92954 2.05364 2.45849 2.06972 2.07733 2.07141 2.93210 2.06958 2.06540 4.43177 3.46812 3.46978 3.46917 2.06669 2.06866 2.06671 2.06687 2.06883 2.06671 2.06914 2.06679 2.06669 2.06629 2.07315 2.07435 2.21123 2.02769 2.04150 2.11262 1.94206 2.22570 1.85583 1.96364 1.97813 1.91180 1.95657 1.79940 1.95824 2.17393 2.14988 2.24730 1.02657 2.03423 1.92012 1.99760 1.86427 1.92103 1.96995 1.79793 1.85931 1.95712 1.96059 1.83906 1.90643 1.96922 1.90752 1.96298 1.87783 1.98873 1.98198 1.98728 1.82910 1.83083 1.82890 1.90998 1.92471 1.91003 1.90952 1.89858 1.91081 1.91084 1.92370 1.91072 1.90999 1.89785 1.91052 1.92491 1.91069 1.90965 1.90958 1.91046 1.89832 1.94672 1.98737 1.85866 1.91393 1.86225 1.88900 3.17591 3.17250 0.02562 -1.57233 3.06442 -3.03312 1.65212 0.00568 -2.77268 -0.69230 1.41419 0.26665 2.34702 -1.82967 -2.36305 -0.18556 1.89482 0.85307 3.03056 -1.17225 -3.05058 0.04110 0.01643 3.10811 2.93284 -2.20662 -0.10775 -0.12109 1.02264 3.12151 -1.86298 2.34551 0.22696 1.19803 -0.87666 -2.99521 -2.38999 0.80071 1.83308 -1.25940 -0.25268 2.93802 2.50452 0.45709 -1.63054 -1.67760 2.55816 0.47053 0.37695 -1.67048 2.52507 -0.36786 1.67883 -2.51996 1.69698 -2.53952 -0.45512 -2.49275 -0.44606 1.63833 1.03073 3.13206 -1.04817 -1.14617 0.95516 3.05811 -3.06759 -0.96626 1.13669 -1.04354 3.13781 1.03540 1.13762 -0.96421 -3.06662 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00137 -0.00011 -0.00009 -0.00003 0.00011 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00044 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 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 0.00002 -0.00002 0.00000 0.00005 0.00006 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00068 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00009 0.00005 -0.00004 0.00000 -0.00003 -0.00005 0.00069 0.00015 -0.00015 0.00028 -0.00027 -0.00056 -0.00042 -0.00038 -0.00041 0.00003 0.00007 0.00004 0.00005 0.00017 0.00013 -0.00032 -0.00020 -0.00024 -0.00016 -0.00014 -0.00002 0.00000 -0.00056 0.00030 0.00027 -0.00072 0.00014 0.00010 0.00006 0.00006 0.00004 0.00022 0.00022 0.00020 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00003 0.00003 0.00004 0.00004 0.00002 0.00003 0.00002 0.00003 0.00005 0.00004 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 0.00004 0.00004 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00009 0.00137 -0.00011 -0.00009 -0.00003 0.00011 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00044 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 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 0.00002 -0.00002 0.00000 0.00005 0.00006 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00068 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00009 0.00005 -0.00004 0.00000 -0.00003 -0.00005 0.00069 0.00015 -0.00015 0.00028 -0.00027 -0.00056 -0.00042 -0.00038 -0.00041 0.00003 0.00007 0.00004 0.00005 0.00017 0.00013 -0.00032 -0.00020 -0.00024 -0.00016 -0.00014 -0.00002 0.00000 -0.00056 0.00030 0.00027 -0.00072 0.00014 0.00010 0.00006 0.00006 0.00004 0.00022 0.00022 0.00020 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00003 0.00003 0.00004 0.00004 0.00002 0.00003 0.00002 0.00003 0.00005 0.00004 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 0.00004 0.00004 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 2.67511 2.52918 3.94082 2.85736 2.54902 2.75461 2.86724 2.07146 2.07975 2.83775 2.92954 2.05364 2.45805 2.06972 2.07734 2.07141 2.93209 2.06959 2.06541 4.43181 3.46811 3.46978 3.46917 2.06669 2.06866 2.06671 2.06687 2.06883 2.06671 2.06914 2.06679 2.06669 2.06629 2.07314 2.07437 2.21121 2.02768 2.04155 2.11267 1.94206 2.22566 1.85583 1.96364 1.97812 1.91182 1.95657 1.79939 1.95825 2.17393 2.14988 2.24726 1.02724 2.03422 1.92011 1.99759 1.86426 1.92103 1.96995 1.79793 1.85931 1.95710 1.96060 1.83905 1.90642 1.96923 1.90751 1.96299 1.87783 1.98874 1.98198 1.98725 1.82910 1.83083 1.82891 1.90998 1.92471 1.91003 1.90952 1.89858 1.91081 1.91085 1.92369 1.91072 1.90999 1.89785 1.91052 1.92491 1.91069 1.90965 1.90958 1.91046 1.89832 1.94676 1.98740 1.85857 1.91398 1.86220 1.88900 3.17589 3.17245 0.02631 -1.57218 3.06428 -3.03284 1.65185 0.00512 -2.77309 -0.69268 1.41379 0.26668 2.34709 -1.82963 -2.36300 -0.18538 1.89495 0.85275 3.03036 -1.17249 -3.05074 0.04096 0.01641 3.10811 2.93228 -2.20632 -0.10748 -0.12181 1.02277 3.12161 -1.86292 2.34558 0.22701 1.19825 -0.87644 -2.99501 -2.38998 0.80070 1.83306 -1.25944 -0.25269 2.93799 2.50455 0.45713 -1.63051 -1.67758 2.55819 0.47055 0.37698 -1.67044 2.52511 -0.36791 1.67877 -2.52002 1.69693 -2.53958 -0.45518 -2.49281 -0.44613 1.63826 1.03077 3.13209 -1.04814 -1.14615 0.95518 3.05813 -3.06758 -0.96625 1.13670 -1.04356 3.13780 1.03539 1.13763 -0.96420 -3.06661 3.06045 0.95862 -1.14378 -3.12463 -1.02265 1.05614 0.97279 3.07477 -1.12963 -0.94879 1.15319 -3.05120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000005 0.000963 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 1.565293e-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 1 1 1 1 2 2 2 3 3 3 3 6 8 8 9 9 9 12 12 14 15 15 15 16 16 16 17 17 17 18 18 18 31 31 31 8 13 14 31 6 8 9 4 5 6 12 7 13 28 10 11 12 29 30 15 16 17 18 19 20 21 22 23 24 25 26 27 32 33 34 1.4156 1.3377 2.0854 1.5121 1.3489 1.4576 1.5173 1.0962 1.1006 1.5017 1.5502 1.0867 1.301 1.0952 1.0993 1.0961 1.5516 1.0952 1.093 2.3452 1.8352 1.8361 1.8358 1.0936 1.0947 1.0937 1.0937 1.0948 1.0937 1.0949 1.0937 1.0936 1.0934 1.0971 1.0977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 14 6 6 8 4 4 4 5 5 6 2 2 3 1 1 1 2 2 13 2 2 2 10 10 11 3 3 3 9 9 29 14 14 14 16 16 17 15 15 15 19 19 20 15 15 15 22 22 23 15 15 15 25 25 26 1 1 1 32 32 33 1 1 1 2 2 2 3 3 3 3 3 3 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 31 31 31 31 31 31 14 31 31 8 9 9 5 6 12 6 12 12 3 7 7 2 13 28 13 28 28 10 11 12 11 12 12 9 29 30 29 30 30 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 32 33 34 33 34 34 126.6939 116.1778 116.9694 121.044 111.2721 127.5234 106.3313 112.508 113.3385 109.5382 112.1034 103.098 112.1991 124.5569 123.179 128.7611 58.818 116.5528 110.015 114.4542 106.8148 110.0669 112.8695 103.0136 106.5309 112.1346 112.3335 105.3703 109.2302 112.8281 109.2928 112.4706 107.5919 113.9456 113.559 113.8627 104.7995 104.8988 104.7884 109.4336 110.2779 109.4364 109.4074 108.7804 109.4812 109.4833 110.2197 109.4763 109.4346 108.7386 109.4648 110.2894 109.4743 109.415 109.4109 109.4613 108.7657 111.5389 113.8677 106.4932 109.6601 106.6988 108.2318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 1 14 15 9 -1 181.9663 -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 14 14 14 31 31 31 8 8 8 31 31 31 8 8 8 14 14 14 8 8 9 9 6 6 6 9 9 9 6 6 6 8 8 8 4 4 5 5 12 12 4 4 4 5 5 5 6 6 6 2 2 2 10 10 10 11 11 11 14 14 14 17 17 17 18 18 18 14 14 14 16 16 16 18 18 18 14 14 14 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 15 15 15 15 15 15 31 31 31 31 31 31 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 13 28 2 13 28 16 17 18 16 17 18 32 33 34 32 33 34 3 7 3 7 1 13 28 1 13 28 10 11 12 10 11 12 2 7 2 7 2 7 9 29 30 9 29 30 9 29 30 3 29 30 3 29 30 3 29 30 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 1.468 -90.0877 175.5785 -173.7849 94.6595 0.3257 -158.8626 -39.6659 81.0274 15.2777 134.4744 -104.8323 -135.3929 -10.6315 108.565 48.8771 173.6385 -67.165 -174.7855 2.3549 0.9413 178.0816 168.0394 -126.4298 -6.1736 -6.938 58.5928 178.8491 -106.7408 134.388 13.0039 68.6422 -50.229 -171.6131 -136.9366 45.8773 105.0276 -72.1585 -14.4776 168.3363 143.4984 26.1894 -93.4233 -96.1191 146.5719 26.9592 21.5975 -95.7115 144.6759 -21.0768 96.1898 -144.3832 97.2299 -145.5035 -26.0765 -142.824 -25.5575 93.8695 59.0564 179.4538 -60.0558 -65.6708 54.7266 175.217 -175.7602 -55.3627 65.1277 -59.7907 179.7832 59.3243 65.1808 -55.2452 -175.7042 175.35 54.924 -65.535 -179.0273 -58.5925 60.5133 55.7372 176.1719 -64.7223 -54.3602 66.0745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0325257541 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 2.590773 0.000000 4.945359 2.367518 0.000000 5.796745 3.216013 1.096167 0.000000 5.425589 2.994774 1.100556 1.758197 0.000000 3.780006 1.348896 1.501660 2.171828 2.138134 0.000000 4.145410 2.159516 2.285198 2.626899 2.720016 1.086739 0.000000 1.415562 1.457622 3.750864 4.528004 4.287590 2.443786 2.740301 0.000000 3.272513 1.517283 2.466950 3.378146 3.040869 2.367850 3.414501 2.668510 0.000000 3.365601 2.157576 3.050092 4.078308 3.269323 3.012734 4.001946 3.045361 1.099276 0.000000 3.259139 2.190067 3.367116 4.123799 4.064261 3.208429 4.200381 2.979557 1.096141 1.759442 0.000000 4.709866 2.402054 1.550247 2.225144 2.213245 2.390262 3.433421 3.829750 1.551599 2.213861 2.213948 0.000000 1.337660 2.261702 4.537801 5.208609 5.251108 3.355603 3.709710 1.300975 3.066183 3.581531 2.895069 4.305902 0.000000 2.085446 3.614357 5.667203 6.609163 6.083323 4.949355 5.640313 3.143385 3.355484 3.072444 2.968318 4.889135 2.827245 0.000000 4.429531 5.566297 7.199149 8.142628 7.517890 6.845935 7.687674 5.412540 4.771898 4.248688 4.210248 6.081833 5.059285 2.345192 0.000000 5.412351 7.028614 8.812966 9.798070 9.058024 8.324313 9.064840 6.613219 6.430329 5.830050 5.943177 7.807322 6.253483 3.515934 1.835248 0.000000 5.435248 5.924693 7.054794 8.021690 7.163894 7.030493 7.962937 6.131843 4.851933 4.072267 4.529940 5.881834 6.092817 3.509063 1.836131 2.908786 0.000000 5.460098 6.378674 7.869380 8.671047 8.358377 7.636189 8.533122 6.343415 5.438779 5.194840 4.588344 6.559935 5.705693 3.514756 1.835807 2.910469 2.909010 0.000000 5.355955 7.026487 8.809915 9.843205 8.944290 8.274748 8.954906 6.552778 6.542866 5.828964 6.226906 7.940455 6.375330 3.648679 2.428945 1.093643 3.134559 3.872379 0.000000 6.447599 7.909816 9.558132 10.532308 9.779246 9.187581 9.980759 7.602008 7.171791 6.540718 6.649997 8.459342 7.235816 4.480678 2.441112 1.094688 3.049996 3.057619 1.786061 0.000000 5.378780 7.270939 9.226367 10.178521 9.561043 8.602117 9.276534 6.681588 6.823110 6.354615 6.256553 8.262127 6.159357 3.657827 2.428994 1.093658 3.870816 3.131637 1.778278 1.786887 0.000000 5.385981 5.906478 7.020264 8.046396 6.984513 6.951955 7.822206 6.064100 4.973077 4.036655 4.873946 6.022533 6.221525 3.647286 2.430487 3.130977 1.093739 3.871498 2.962785 3.378960 4.147482 0.000000 6.465975 6.988708 8.036816 8.974862 8.134520 8.083979 9.034198 7.204318 5.860176 5.107732 5.477220 6.801459 7.101633 4.475236 2.441192 3.053782 1.094778 3.051103 3.390673 2.790040 4.052192 1.786512 0.000000 5.410797 5.431422 6.292307 7.207392 6.423499 6.445456 7.441992 5.880118 4.182371 3.459980 3.872787 5.026453 5.886608 3.642887 2.430336 3.871281 1.093658 3.134223 4.148639 4.051801 4.740449 1.777891 1.786780 0.000000 6.486581 7.358757 8.726437 9.530542 9.156532 8.590818 9.517008 7.376786 6.330269 6.000469 5.519167 7.365997 6.786187 4.480129 2.441955 3.061241 3.047363 1.094943 4.060939 2.804191 3.393074 4.048473 2.784160 3.379174 0.000000 5.429996 5.927921 7.207603 7.934257 7.754881 7.109270 8.055866 6.098768 4.860010 4.750019 3.938304 5.817562 5.469563 3.643543 2.430045 3.872884 3.139152 1.093700 4.741907 4.060065 4.144884 4.153907 3.392372 2.971015 1.786354 0.000000 5.431989 6.639475 8.319849 9.085901 8.894940 7.932405 8.754563 6.415316 5.886940 5.771874 4.969821 7.079968 5.598259 3.660105 2.429199 3.127692 3.870563 1.093643 4.142832 3.382651 2.954420 4.740013 4.048205 4.151245 1.786864 1.778148 0.000000 2.142313 2.155456 4.092673 4.723169 4.590218 2.614022 2.448406 1.095248 3.588774 4.007737 3.979163 4.519013 1.927820 4.117476 6.431836 7.520386 7.182888 7.374398 7.397933 8.542587 7.519617 7.055036 8.259239 6.955012 8.418842 7.150201 7.376318 0.000000 5.143690 2.944304 2.172800 2.390503 3.045485 2.928768 3.882669 4.278549 2.174796 3.042719 2.373659 1.095176 4.486404 5.306739 6.435707 8.219274 6.374073 6.622330 8.479494 8.841480 8.598084 6.674440 7.232311 5.478448 7.436792 5.768320 7.065555 4.933272 0.000000 5.457360 3.312665 2.216428 2.819561 2.434717 3.303852 4.321471 4.707948 2.213225 2.427067 2.806900 1.092964 5.217243 5.325220 6.159159 7.887513 5.635962 6.641086 8.005404 8.432815 8.465788 5.755618 6.472601 4.691674 7.322568 5.881383 7.303228 5.449527 1.765652 0.000000 1.512099 3.895029 6.216274 7.011448 6.651825 4.897768 4.988385 2.485726 4.764713 4.824201 4.747030 6.156621 2.304575 3.081519 5.268077 5.824444 6.469429 6.334160 5.661529 6.912685 5.575832 6.340871 7.442863 6.628749 7.332911 6.487402 6.118239 2.599768 6.571310 6.932158 0.000000 2.167040 4.658247 7.019532 7.785850 7.536842 5.743992 5.890264 3.305990 5.365449 5.458997 5.135875 6.800249 2.714868 3.190326 5.145682 5.534935 6.584233 6.021413 5.497361 6.607658 5.096467 6.576299 7.473538 6.829227 7.007446 6.269889 5.632448 3.497331 7.101292 7.574011 1.093434 0.000000 2.198279 4.054333 6.251822 6.938650 6.704638 4.817008 4.673346 2.602695 5.188444 5.384668 5.274974 6.429417 2.564093 4.072813 6.322597 6.921371 7.472272 7.327161 6.743230 8.009516 6.653814 7.324048 8.471255 7.557118 8.351008 7.403721 7.085650 2.245951 6.808327 7.293302 1.097062 1.790616 0.000000 2.105669 4.405847 6.640398 7.518193 6.913948 5.375233 5.461246 3.093036 5.195541 5.031125 5.290763 6.612769 3.216568 3.273262 5.265801 5.583364 6.344409 6.574313 5.224139 6.673664 5.403774 6.050254 7.298498 6.626784 7.493771 6.845656 6.440541 3.213833 7.165717 7.279135 1.097699 1.757928 1.778205 0.000000 0.7672927 0.2784076 0.2190988 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= 263 263 263 263 263 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -908.812387495377 -908.812387495 1 8.149588916439e+02 -4.170414699304e+03 1.399945519470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=503538984. IVT= 236183 IEndB= 236183 NGot= 5502926848 MDV= 5010479666 LenX= 5010479666 LenY= 5010409000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 5502926254 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=509468179. 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= 31375 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 2.28D+02 8.48D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.29D+01 1.16D+00. 102 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 1.18D-01 5.11D-02. 102 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 3.13D-04 2.75D-03. 102 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 4.79D-07 1.02D-04. 61 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 4.73D-10 2.30D-06. 4 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 3.35D-13 6.76D-08. 3 vectors produced by pass 7 Test12= 1.14D-14 1.00D-09 XBig12= 4.70D-16 3.69D-09. 1 vectors produced by pass 8 Test12= 1.14D-14 1.00D-09 XBig12= 1.77D-17 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 579 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.103 17.468 290.429 0.696 4.984 168.100 248.252 21.904 311.289 2.075 6.866 203.471 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2518.200S 2023-07-29T11:04:25.000 -10.20521 -10.20361 -10.20344 -10.20312 -10.20039 -10.19850 -10.19271 -6.61034 -4.77185 -4.77184 -4.76956 -4.18112 -2.36967 -2.34884 -2.34729 -0.89959 -0.85829 -0.80094 -0.76318 -0.73342 -0.72235 -0.72216 -0.71160 -0.61940 -0.58641 -0.57913 -0.55255 -0.52347 -0.50355 -0.48255 -0.47349 -0.46535 -0.45714 -0.45699 -0.43535 -0.43087 -0.43063 -0.42174 -0.41661 -0.41278 -0.40706 -0.39550 -0.37966 -0.37533 -0.37406 -0.36720 -0.36322 -0.36059 -0.33769 -0.33157 -0.32130 -0.32056 -0.29535 -0.27852 -0.27104 -0.08963 -0.02648 -0.02530 -0.02098 -0.00118 0.01917 0.02851 0.04130 0.05082 0.06605 0.08433 0.09022 0.09390 0.09628 0.09899 0.10146 0.10939 0.11410 0.12747 0.13258 0.13637 0.14341 0.14972 0.15766 0.16101 0.16298 0.16534 0.16732 0.17039 0.17870 0.18215 0.18702 0.19311 0.20247 0.20818 0.21477 0.22634 0.23808 0.24403 0.26154 0.26921 0.27267 0.29449 0.30073 0.33711 0.36486 0.36844 0.39027 0.39491 0.40093 0.41663 0.46274 0.47608 0.50718 0.52576 0.52851 0.53329 0.56112 0.56948 0.58323 0.59112 0.60022 0.61027 0.61864 0.62319 0.62882 0.63666 0.63894 0.65243 0.66191 0.67276 0.68218 0.68490 0.68824 0.70375 0.71255 0.72762 0.73291 0.75444 0.76855 0.77546 0.77759 0.79473 0.79915 0.80921 0.82433 0.83763 0.84214 0.84905 0.85239 0.85720 0.86173 0.86473 0.87550 0.87749 0.88596 0.89400 0.90028 0.91097 0.91581 0.91843 0.92562 0.93227 0.93436 0.94006 0.95279 0.99482 1.00280 1.01472 1.02079 1.03361 1.03456 1.04720 1.06104 1.12749 1.14113 1.18000 1.22056 1.23460 1.25769 1.26897 1.28917 1.31885 1.33164 1.33887 1.34660 1.37195 1.39783 1.45557 1.46913 1.51468 1.55825 1.58115 1.62068 1.65471 1.67978 1.68194 1.71254 1.75468 1.78344 1.79481 1.80417 1.82279 1.84212 1.84505 1.86668 1.87026 1.88890 1.92855 1.95646 1.96249 2.00578 2.03550 2.04993 2.06453 2.08055 2.11258 2.13088 2.16560 2.19830 2.20565 2.20760 2.21798 2.23161 2.23998 2.24101 2.24570 2.25788 2.25905 2.27033 2.28442 2.32884 2.37279 2.40033 2.43576 2.44978 2.49943 2.53681 2.60317 2.62509 2.66072 2.70727 2.71805 2.78935 2.99555 3.07101 43.62241 43.70242 43.89184 87.90268 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 C C C H H C H C C H H C H Au P C C C H H H H H H H H H H H H C H H H -0.150965 0.206762 -0.318438 0.172081 0.177699 -0.131052 0.172574 -0.261268 -0.360313 0.199837 0.197174 -0.292116 0.278907 -0.153325 0.657239 -0.657871 -0.656971 -0.654700 0.218391 0.206242 0.217904 0.217110 0.206710 0.216964 0.206584 0.216728 0.217559 0.216614 0.163506 0.158396 -0.507340 0.216592 0.179887 0.222901 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 8 9 12 14 15 16 17 18 31 C C C C C C C Au P C C C C -0.150965 0.206762 0.031342 0.041522 0.234252 0.036698 0.029786 -0.153325 0.657239 -0.015334 -0.016187 -0.013830 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