Gaussian 09 GINC-KIMIK6005 EGARCIA opt freq EM64L-G09RevD.01 4-Oct-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p opt=(maxstep=17,modredundant) B3LYP genecp SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3 nosymm scf(xqc,maxcyc=512) 492.17571099999986 1 1 AuxInfo=1/0/N:15,19,48,44,46,4,37,42,43,39,3,12,8,9,7,14,41,1,2;24,28,32,23;36/E:(1,2)(4,5)(8,9);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,16.3,17.3,18.3,19.3;;/rA:51nC3C3C3C3HHC2C3CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;s8;s41;s41;s42;s42;s43;s43;s44s46;s44;s46;s48;/rC:2.5171,-2.491,-.7745;1.4868,-1.8759,-.0419;.5579,-2.6632,.6623;1.6451,-4.6627,-.1624;-.2159,-2.1841,1.2535;1.7097,-5.7457,-.2079;1.4314,-.4287,-.0709;.7127,.6439,-.0696;3.5158,-1.5555,-1.4255;3.2701,-1.4271,-2.4865;4.522,-1.9894,-1.388;3.487,-.1976,-.7452;3.3682,.6701,-1.3887;3.9046,.0265,.5477;4.303,-1.07,1.4925;5.3822,-.9888,1.682;3.8053,-.9399,2.4611;4.0964,-2.0733,1.1214;4.0404,1.4139,1.1077;3.2643,1.6016,1.8607;5.0035,1.507,1.6237;3.9777,2.1898,.3418;-3.6547,-.2633,.0465;-4.6271,1.0586,.8662;-5.6917,.8029,.8592;-4.2866,1.1751,1.8988;-4.4757,2.0033,.3364;-4.0931,-1.8044,.9412;-5.1778,-1.9533,.9318;-3.6043,-2.6553,.4586;-3.7436,-1.7368,1.9753;-4.4124,-.4466,-1.6143;-4.2493,.4672,-2.1921;-3.943,-1.2838,-2.1383;-5.4875,-.6307,-1.5194;-1.3621,.1494,-.0046;.6358,-4.0527,.5897;-.0829,-4.6591,1.1328;2.5893,-3.8811,-.8347;3.3917,-4.3537,-1.3948;1.0413,2.1469,-.1386;1.2562,2.7579,-1.3743;1.124,2.8973,1.0342;1.5544,4.1189,-1.437;1.1917,2.1658,-2.2987;1.4213,4.259,.9716;.9545,2.416,2.0082;1.6366,4.8698,-.2637;1.7244,4.6004,-2.4109;1.486,4.8505,1.8965;1.8717,5.9429,-.3135;/R:/0/N:15,19,24,28,32,48,44,46,4,37,39,42,43,3,12,9,7,14,1,41,2,8,36,23/E:(1,2)(3,4,5)(7,8)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,23.2,24.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13529.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB chk=Ph-TS1-2-5exo.chk #p opt=(maxstep=17,modredundant) B3LYP genecp SCRF=(PCM,Solvent=Dichlo 1/8=17,14=-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=512,8=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 1/8=17,14=-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=512,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/8=17,14=-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 opt freq B F 7 12 B F 7 14 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 12 12 12 12 1 1 12 12 12 1 1 12 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 0 0 0 0 1 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 3 3 4 4 4 7 7 7 8 8 9 9 9 12 12 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 41 41 42 42 43 43 44 44 46 46 48 2 9 39 3 7 5 37 6 37 39 8 12 14 36 41 10 11 12 13 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 42 43 44 45 46 47 48 49 48 50 51 1.4059 1.5154 1.3933 1.4066 1.4485 1.0853 1.3936 1.086 1.3987 1.398 1.2911 2.1757 2.5897 2.134 1.54 1.0967 1.0963 1.5191 1.0868 1.377 1.5012 1.5024 1.0987 1.0967 1.0895 1.0975 1.0966 1.092 1.8344 1.8351 1.8347 2.33 1.0949 1.0935 1.0936 1.0949 1.0936 1.0936 1.0934 1.0935 1.0948 1.0859 1.0866 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 9 1 1 3 2 2 5 6 6 37 2 7 7 36 1 1 1 10 10 11 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 8 8 42 41 41 44 41 41 46 42 42 48 43 43 48 44 44 46 1 1 1 2 2 2 3 3 3 4 4 4 7 8 8 8 9 9 9 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 44 44 44 46 46 46 48 48 48 9 39 39 3 7 7 5 37 37 37 39 39 8 36 41 41 10 11 12 11 12 12 13 14 14 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 42 43 43 44 45 45 46 47 47 48 49 49 48 50 50 46 51 51 115.8957 119.8069 124.2739 119.9914 117.0469 122.9564 119.7625 119.6787 120.5581 120.0251 119.8154 120.1467 148.3492 110.4085 133.7848 115.786 109.8888 110.2348 110.3014 106.567 108.9255 110.8437 116.7824 124.0664 117.3384 123.5442 121.845 114.5796 108.3792 110.4079 114.0721 106.5368 108.2473 108.9046 110.4723 109.4589 112.9279 106.48 108.6088 108.6723 105.1106 104.9253 113.8119 104.998 113.2351 113.8419 110.1341 109.4892 109.4307 109.4926 109.4675 108.8051 110.2826 109.3546 109.4322 109.4629 109.4653 108.8199 109.4636 109.4474 110.114 108.8204 109.4417 109.5325 120.2057 119.5833 120.2046 120.1291 119.6364 120.2283 119.9972 120.0043 119.9985 120.0086 119.9808 120.0106 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A89 A90 8 8 36 36 23 23 4 4 -1 -2 183.1902 estimate D2E/DX2|estimate D2E/DX2 180.5884 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 7 7 7 41 41 41 7 7 36 36 1 1 10 10 11 11 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36 8 8 43 43 8 8 42 42 41 41 45 45 41 41 47 47 42 42 49 49 43 43 50 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 46 46 46 46 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 23 23 23 41 41 41 41 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 42 42 42 42 43 43 43 43 44 44 44 44 46 46 46 46 48 48 48 48 48 48 48 48 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 8 4 38 4 38 3 38 3 38 1 40 1 40 36 41 24 28 32 24 28 32 42 43 42 43 13 14 13 14 13 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 44 45 44 45 46 47 46 47 48 49 48 49 48 50 48 50 46 51 46 51 44 51 44 51 -176.2965 4.5107 2.0133 -177.1795 -99.5361 143.3008 20.5691 82.2386 -34.9244 -157.6562 -0.3771 -179.4776 177.7829 -1.3176 177.9632 -2.3272 -2.8936 176.816 145.4351 -33.7318 1.0088 -179.9153 -179.284 -0.2081 179.3192 0.2491 0.6264 -178.4437 -179.6409 -0.5457 -0.9453 178.1498 -0.4509 -178.6735 151.2138 31.1102 -89.6752 -30.3936 -150.4972 88.7174 83.6836 -96.3217 -94.4663 85.5284 -128.2875 67.4925 -7.6037 -171.8237 109.3381 -54.8819 -6.7601 171.0951 -170.8996 6.9556 112.102 -131.5621 -8.5491 -65.8946 50.4414 173.4544 110.0677 -132.9926 -11.7861 -71.898 45.0417 166.2483 -55.3736 65.0743 -175.7535 55.0763 175.5241 -65.3037 -179.8325 -59.3846 59.7876 55.4443 175.863 -65.0267 -54.9533 65.4654 -175.4243 -179.7334 -59.3147 59.7956 65.8387 -174.9758 -54.5176 176.3695 -64.445 56.0132 -59.2338 59.9518 -179.5901 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0056 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1.70e-01 1.00e-07 1.00e-06 271 306 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 23 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00225 0.00351 0.00648 0.00699 0.00703 0.00719 0.00803 0.01075 0.01349 0.01447 0.01615 0.01808 0.01849 0.02088 0.02104 0.02111 0.02125 0.02130 0.02134 0.02147 0.02151 0.02153 0.02155 0.02156 0.02165 0.02194 0.02234 0.02328 0.03018 0.03482 0.03928 0.04152 0.05909 0.05918 0.05939 0.05963 0.06037 0.06041 0.06058 0.06690 0.06716 0.06752 0.06865 0.07279 0.07534 0.07581 0.09028 0.09633 0.10515 0.11166 0.13282 0.14614 0.14929 0.15607 0.15706 0.15845 0.15922 0.15979 0.15996 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16006 0.16014 0.16027 0.16042 0.16065 0.16076 0.16084 0.16101 0.16147 0.16390 0.17155 0.19428 0.20744 0.21829 0.22024 0.22051 0.22230 0.22546 0.23252 0.23554 0.23606 0.23662 0.24172 0.25358 0.25461 0.25874 0.27470 0.29925 0.31720 0.32169 0.32471 0.33193 0.33535 0.33712 0.33716 0.33735 0.33818 0.33986 0.34018 0.34036 0.34078 0.34155 0.34254 0.34258 0.34268 0.34354 0.34397 0.34402 0.34411 0.34412 0.34431 0.34505 0.34713 0.35178 0.35203 0.35242 0.35288 0.35294 0.35402 0.38131 0.39416 0.41763 0.42136 0.42844 0.43744 0.45155 0.45294 0.45780 0.46219 0.46451 0.46677 0.46891 0.48414 0.49330 0.68253 1.07743 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 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A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.65648 2.86317 2.63330 2.66006 2.73240 2.05112 2.63218 2.05210 2.64427 2.64071 2.44092 4.11152 4.89382 4.02695 2.77977 2.07224 2.07188 2.86942 2.05154 2.60471 2.83528 2.83637 2.07591 2.07233 2.05968 2.07061 2.07582 2.06120 3.46608 3.46781 3.46695 4.39933 2.06925 2.06642 2.06643 2.06908 2.06669 2.06670 2.06645 2.06643 2.06911 2.05197 2.05325 2.65453 2.65501 2.63877 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2.09077 2.08799 2.10442 2.09443 2.09132 2.09725 2.57784 1.96964 2.33584 1.97489 1.91556 1.92272 1.92927 1.85906 1.89980 1.93599 2.04120 2.16833 2.04109 2.15456 2.11795 2.00971 1.89539 1.92492 1.98889 1.85824 1.89180 1.89984 1.93467 1.89546 1.97058 1.86088 1.89731 1.90151 1.83438 1.83346 1.98838 1.83445 1.97588 1.98193 1.92245 1.91007 1.91011 1.91063 1.91120 1.89919 1.92449 1.90920 1.90952 1.91085 1.91054 1.89902 1.90899 1.91053 1.92300 1.89915 1.91072 1.91125 2.09819 2.08724 2.09764 2.09699 2.08719 2.09891 2.09990 2.10048 2.08274 2.09682 2.08718 2.09919 2.09768 2.08233 2.10294 2.09949 2.08627 2.09743 2.09971 2.08734 2.09614 2.08907 2.09704 2.09702 3.19720 3.16050 -3.09068 0.05627 0.02924 -3.10700 -1.75268 2.48885 0.34304 1.41164 -0.63002 -2.77583 -0.00455 -3.13184 3.11354 -0.01375 3.10923 -0.03514 -0.03801 3.10080 2.62983 -0.50626 0.01640 3.14158 -3.12799 -0.00282 3.12895 0.00387 0.00825 -3.11683 -3.13498 -0.00778 -0.01424 3.11295 -0.08827 -3.14158 2.75462 0.65607 -1.44998 -0.46333 -2.56188 1.61526 1.19876 -1.95530 -1.85435 1.27477 -2.20877 1.21321 -0.10362 -2.96483 1.93635 -0.92486 -0.13424 2.95777 -2.99546 0.09655 1.99023 -2.26286 -0.12015 -1.10458 0.92551 3.06822 2.13441 -2.10995 0.00087 -1.05288 0.98594 3.09676 -0.96987 1.13147 -3.07195 0.96072 3.06206 -1.14136 3.14051 -1.04133 1.03843 0.96926 3.07160 -1.13291 -0.96062 1.14172 -3.06279 -3.13325 -1.03091 1.04776 1.13887 -3.06500 -0.96225 3.06942 -1.13446 0.96829 -1.04497 1.03434 3.13710 -3.11571 0.02808 0.03822 -3.10117 3.10785 -0.01057 -0.04609 3.11868 -0.00766 3.13435 3.13172 -0.00945 0.02341 -3.11968 3.14156 -0.00154 -0.01538 3.13734 3.12579 -0.00467 0.00751 3.13797 -3.13257 -0.00211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.001581 0.000322 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.372130e-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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 3 3 4 4 4 7 7 7 8 8 9 9 9 12 12 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 41 41 42 42 43 43 44 44 46 46 48 2 9 39 3 7 5 37 6 37 39 8 12 14 36 41 10 11 12 13 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 42 43 44 45 46 47 48 49 48 50 51 1.4057 1.5151 1.3935 1.4076 1.4459 1.0854 1.3929 1.0859 1.3993 1.3974 1.2917 2.1757 2.5897 2.131 1.471 1.0966 1.0964 1.5184 1.0856 1.3784 1.5004 1.5009 1.0985 1.0966 1.0899 1.0957 1.0985 1.0907 1.8342 1.8351 1.8346 2.328 1.095 1.0935 1.0935 1.0949 1.0936 1.0937 1.0935 1.0935 1.0949 1.0859 1.0865 1.4047 1.405 1.3964 1.0859 1.3941 1.0863 1.3973 1.0863 1.3989 1.0863 1.086 -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 = -0.0009|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 9 1 1 3 2 2 5 6 6 37 2 7 7 36 1 1 1 10 10 11 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 8 8 42 41 41 44 41 41 46 42 42 48 43 43 48 44 44 46 1 1 1 2 2 2 3 3 3 4 4 4 7 8 8 8 9 9 9 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 44 44 44 46 46 46 48 48 48 9 39 39 3 7 7 5 37 37 37 39 39 8 36 41 41 10 11 12 11 12 12 13 14 14 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 42 43 43 44 45 45 46 47 47 48 49 49 48 50 50 46 51 51 116.1077 119.7678 124.1118 120.0381 117.2451 122.7161 119.7935 119.6346 120.5717 120.0026 119.8249 120.1618 147.6947 112.8556 133.8193 113.1638 109.7524 110.1655 110.5373 106.5167 108.8497 110.9253 116.9532 124.2356 116.9447 123.4468 121.3488 115.1491 108.5979 110.2891 113.9558 106.468 108.3935 108.8526 110.8486 108.6006 112.907 106.6186 108.7099 108.9481 105.1017 105.0494 113.9264 105.1041 113.2112 113.5566 110.1489 109.4374 109.4418 109.4702 109.5047 108.8161 110.2638 109.3893 109.4085 109.4828 109.4661 108.807 109.3785 109.4666 110.1769 108.8144 109.4757 109.5067 120.2186 119.5879 120.1868 120.1489 119.5858 120.2602 120.317 120.3484 119.3309 120.1397 119.5867 120.2735 120.1891 119.3073 120.4902 120.2919 119.5327 120.1754 120.3042 119.5956 120.1002 119.6944 120.152 120.1506 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A89 8 36 23 4 -1 183.186 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 7 7 7 41 41 41 7 7 36 36 1 1 10 10 11 11 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36 8 8 43 43 8 8 42 42 41 41 45 45 41 41 47 47 42 42 49 49 43 43 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 46 46 46 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 23 23 23 41 41 41 41 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 42 42 42 42 43 43 43 43 44 44 44 44 46 46 46 46 48 48 48 48 48 48 48 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 8 4 38 4 38 3 38 3 38 1 40 1 40 36 41 24 28 32 24 28 32 42 43 42 43 13 14 13 14 13 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 44 45 44 45 46 47 46 47 48 49 48 49 48 50 48 50 46 51 46 51 44 51 44 -177.0852 3.2213 1.6722 -178.0213 -100.4118 142.6091 19.6613 80.8909 -36.0882 -159.036 -0.2572 -179.439 178.3952 -0.7866 178.1474 -2.013 -2.1765 177.6631 150.6885 -28.9961 0.942 180.0014 -179.2196 -0.1602 179.2739 0.2201 0.4704 -178.5834 -179.6223 -0.446 -0.8166 178.3596 -5.0687 -180.0126 157.8436 37.6045 -83.062 -26.5314 -146.7705 92.5631 68.678 -112.0263 -106.2542 73.0415 -126.565 69.505 -5.9518 -169.8817 110.9303 -52.9996 -7.6962 169.4661 -171.6274 5.5349 114.0592 -129.6271 -6.8591 -63.2636 53.05 175.8181 122.2971 -120.8903 0.0505 -60.3186 56.4941 177.4349 -55.5772 64.8195 -176.0193 55.0347 175.4314 -65.4074 179.9282 -59.6751 59.4861 55.5295 175.9831 -64.9156 -55.0432 65.4104 -175.4883 -179.5257 -59.0721 60.0292 65.2613 -175.6002 -55.1224 175.8715 -64.9899 55.4879 -59.8644 59.2742 179.752 -178.5116 1.6123 2.1855 -177.6905 178.0634 -0.6118 -2.634 178.6908 -0.4392 179.5862 179.436 -0.5386 1.3373 -178.7483 179.9967 -0.089 -0.8787 179.7558 179.0957 -0.2698 0.4297 179.7952 -179.4841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 2 3 4 7 8 9 12 14 15 19 24 28 32 37 39 41 42 43 44 46 48 5 6 10 11 13 16 17 18 20 21 22 25 26 27 29 30 31 33 34 35 38 40 45 47 49 50 51 23 6-31G* 36 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 15 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 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 51 51 51 1.00e+00 60 F Grimme-D3 -0.0601565476 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492.17571099999986 AuxInfo=1/0/N:15,19,48,44,46,4,37,42,43,39,3,12,8,9,7,14,41,1,2;24,28,32,23;36/E:(1,2)(4,5)(8,9);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,16.3,17.3,18.3,19.3;;/rA:51nC3C3C3C3HHC2C3CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;s8;s41;s41;s42;s42;s43;s43;s44s46;s44;s46;s48;/rC:2.5171,-2.491,-.7745;1.4868,-1.8759,-.0419;.5579,-2.6632,.6623;1.6451,-4.6627,-.1624;-.2159,-2.1841,1.2535;1.7097,-5.7457,-.208;1.4314,-.4287,-.0709;.7127,.6439,-.0696;3.5158,-1.5555,-1.4255;3.2701,-1.4271,-2.4865;4.522,-1.9894,-1.388;3.487,-.1976,-.7452;3.3682,.6701,-1.3887;3.9046,.0265,.5477;4.303,-1.07,1.4925;5.3822,-.9888,1.682;3.8053,-.9399,2.4611;4.0964,-2.0733,1.1214;4.0403,1.4139,1.1077;3.2643,1.6016,1.8607;5.0035,1.507,1.6237;3.9777,2.1898,.3418;-3.6547,-.2633,.0465;-4.6271,1.0586,.8662;-5.6917,.8029,.8592;-4.2866,1.1751,1.8988;-4.4757,2.0033,.3364;-4.0931,-1.8044,.9412;-5.1778,-1.9533,.9318;-3.6043,-2.6553,.4586;-3.7436,-1.7368,1.9753;-4.4124,-.4466,-1.6143;-4.2493,.4672,-2.1921;-3.943,-1.2838,-2.1383;-5.4875,-.6307,-1.5194;-1.3621,.1494,-.0046;.6358,-4.0527,.5897;-.0829,-4.6591,1.1328;2.5893,-3.8811,-.8347;3.3917,-4.3537,-1.3948;1.0413,2.1469,-.1386;1.2562,2.7579,-1.3743;1.124,2.8973,1.0342;1.5544,4.1189,-1.437;1.1917,2.1658,-2.2987;1.4213,4.259,.9716;.9545,2.416,2.0082;1.6366,4.8698,-.2637;1.7244,4.6004,-2.4109;1.486,4.8505,1.8965;1.8717,5.9429,-.3135;/R:/0/N:15,19,24,28,32,48,44,46,4,37,39,42,43,3,12,9,7,14,1,41,2,8,36,23/E:(1,2)(3,4,5)(7,8)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,23.2,24.4 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0.08751 0.09038 0.09374 0.09599 0.10436 0.10614 0.10906 0.11343 0.11731 0.12170 0.13000 0.13409 0.13686 0.14033 0.14357 0.14671 0.14876 0.15245 0.15631 0.15720 0.16579 0.16646 0.17010 0.17271 0.17502 0.18011 0.18179 0.19007 0.19500 0.19673 0.20249 0.20332 0.20679 0.21475 0.21522 0.21900 0.23156 0.24150 0.25523 0.25724 0.26467 0.26843 0.29354 0.29508 0.29880 0.30740 0.31667 0.32361 0.33600 0.35214 0.35428 0.36489 0.38796 0.39255 0.40031 0.40787 0.42679 0.45362 0.45974 0.47027 0.48362 0.49022 0.49155 0.49804 0.50862 0.51001 0.53033 0.53292 0.53909 0.54011 0.54837 0.55273 0.55844 0.56669 0.57200 0.57982 0.58673 0.59289 0.59597 0.60025 0.60379 0.60843 0.61095 0.61468 0.61830 0.61969 0.62406 0.62712 0.63541 0.64706 0.65124 0.66182 0.66440 0.66725 0.67593 0.67817 0.68195 0.68792 0.69240 0.69820 0.70670 0.71115 0.72275 0.73479 0.73905 0.74728 0.75770 0.76781 0.77454 0.78843 0.79139 0.79846 0.80462 0.81127 0.81503 0.82272 0.82471 0.82757 0.82847 0.83870 0.84190 0.84648 0.85695 0.85975 0.86016 0.86325 0.86985 0.87552 0.87994 0.88988 0.89223 0.89246 0.89565 0.90083 0.90901 0.91414 0.91700 0.92254 0.92864 0.93276 0.93730 0.93843 0.94604 0.95036 0.96498 0.96622 0.97629 0.98138 1.00200 1.00590 1.02076 1.02316 1.02655 1.03602 1.03823 1.04717 1.06081 1.06219 1.08072 1.09215 1.10580 1.11618 1.13027 1.14135 1.14443 1.17076 1.17608 1.19030 1.20667 1.21537 1.22887 1.24265 1.24748 1.25540 1.26023 1.29076 1.31341 1.32396 1.32871 1.33715 1.36259 1.36911 1.38649 1.39953 1.41625 1.42125 1.42286 1.43458 1.44249 1.44895 1.45642 1.46362 1.46425 1.47795 1.48352 1.49502 1.50464 1.52153 1.56969 1.61492 1.62008 1.65215 1.67637 1.67653 1.68908 1.70387 1.74251 1.74571 1.77024 1.78747 1.78952 1.79847 1.80059 1.80727 1.80945 1.82397 1.84064 1.84993 1.86108 1.86940 1.87730 1.89389 1.89859 1.90318 1.90503 1.93263 1.94024 1.95376 1.97041 1.98451 2.01343 2.02543 2.02884 2.04973 2.06174 2.07413 2.08047 2.08711 2.09220 2.10491 2.12146 2.12792 2.13773 2.14641 2.16348 2.17743 2.20250 2.20643 2.20746 2.20901 2.21820 2.22543 2.23144 2.23677 2.23982 2.24059 2.24366 2.25080 2.25821 2.26053 2.27166 2.28668 2.28828 2.29547 2.30097 2.32581 2.33313 2.37885 2.38498 2.41166 2.44025 2.45227 2.46938 2.49877 2.52994 2.56076 2.57088 2.57664 2.61053 2.63369 2.63919 2.65309 2.66488 2.69731 2.71338 2.72196 2.73109 2.74177 2.75060 2.77086 2.78673 2.80251 2.83288 2.88558 2.95511 2.98389 3.04325 3.09183 3.22511 3.39661 3.42219 43.63337 43.70002 43.87619 87.88783 -1.3726 -2.2059 0.7616 2.7075 -85.2703 -132.1207 -152.0383 2.2374 -1.2898 0.5366 37.8728 -8.9776 -28.8952 2.2374 -1.2898 0.5366 -272.6437 -5.1384 -0.9034 -15.0504 -33.9628 10.7347 -52.4249 20.5410 -1.8776 14.2334 -6240.3608 -4995.5427 -979.4018 -77.9646 68.8025 20.8171 -0.6552 -5.8957 -4.5197 -2101.1433 -1333.2750 -1086.0388 49.5782 -68.7954 19.7645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492.17571099999986 AuxInfo=1/0/N:15,19,48,44,46,4,37,42,43,39,3,12,8,9,7,14,41,1,2;24,28,32,23;36/E:(1,2)(4,5)(8,9);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,16.3,17.3,18.3,19.3;;/rA:51nC3C3C3C3HHC2C3CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;s8;s41;s41;s42;s42;s43;s43;s44s46;s44;s46;s48;/rC:2.557,-2.5173,-.8012;1.5142,-1.9144,-.0765;.5839,-2.7126,.6156;1.704,-4.6987,-.1974;-.2018,-2.2425,1.1986;1.7813,-5.7809,-.2419;1.4492,-.47,-.0877;.7147,.5903,-.019;3.5463,-1.5744,-1.4554;3.3107,-1.4713,-2.5214;4.5591,-1.9905,-1.3988;3.486,-.2038,-.8047;3.3322,.6465,-1.4619;3.9192,.0666,.4755;4.3511,-.9949,1.4439;5.4242,-.8712,1.6438;3.8388,-.8644,2.4047;4.1823,-2.0119,1.09;4.0484,1.4762,.9748;3.4368,1.6301,1.8708;5.0915,1.6479,1.2732;3.767,2.2188,.2272;-3.6705,-.2007,.0796;-4.6242,1.1863,.8082;-5.6948,.9574,.7923;-4.3012,1.3474,1.8405;-4.4371,2.0979,.2339;-4.1619,-1.6797,1.0486;-5.2495,-1.8039,1.0257;-3.6844,-2.5671,.6237;-3.8301,-1.5624,2.0841;-4.3981,-.4564,-1.585;-4.2084,.4254,-2.2032;-3.9312,-1.3252,-2.0573;-5.4776,-.6203,-1.5042;-1.3695,.1508,.0454;.6784,-4.1004,.5431;-.0396,-4.7153,1.0772;2.6453,-3.9067,-.8604;3.4577,-4.3696,-1.4138;1.0007,2.0324,-.0692;1.4428,2.6264,-1.2629;.8204,2.832,1.0718;1.7429,3.9897,-1.2984;1.5475,2.0194,-2.1572;1.1307,4.1905,1.032;.458,2.376,1.9888;1.5971,4.7736,-.1509;2.0905,4.4375,-2.2251;1.0069,4.7955,1.9257;1.835,5.8328,-.18;/R:/0/N:15,19,24,28,32,48,44,46,4,37,39,42,43,3,12,9,7,14,1,41,2,8,36,23/E:(1,2)(3,4,5)(7,8)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,23.2,24.4 0.2118453 0.1470067 0.0961071 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= 435 435 435 435 435 MxSgAt= 51 MxSgA2= 51. 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= 435 435 435 435 435 MxSgAt= 51 MxSgA2= 51. 1 -5.40035005e-01 -8.67887151e-01 2.99636502e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 6 6 6 6 1 1 6 6 6 1 1 6 1 6 6 1 1 1 6 1 1 1 15 6 1 1 1 6 1 1 1 6 1 1 1 79 6 1 6 1 6 6 6 6 1 6 1 6 1 1 1 0.000325165 0.000281264 -0.000322397 -0.000782947 -0.000170140 -0.000313844 -0.000341517 0.000223218 0.000115056 0.000137459 0.000198039 -0.000108603 -0.000130815 -0.000112786 0.000121394 0.000004311 0.000034025 0.000026175 0.002639133 0.002074979 -0.000253191 0.005209813 0.027042639 -0.000297331 0.000089421 -0.000019598 0.000110319 -0.000056866 -0.000007252 0.000102826 -0.000027048 -0.000176099 -0.000060017 0.000021501 0.000408731 -0.000761206 -0.000859031 0.000529590 0.000582733 0.000512916 0.000153844 0.001163145 -0.000295951 -0.000178463 -0.000237460 -0.000100641 0.000094400 -0.000051146 0.000077430 0.000074300 0.000013476 0.000049541 -0.000098901 0.000096775 0.000151706 0.000441476 0.000019198 0.002281174 -0.000695340 -0.000996011 0.000616491 -0.000456544 -0.000180973 -0.001952837 -0.000076709 -0.000068136 0.000220167 -0.000134684 -0.000074952 0.000120029 0.000108267 0.000003272 0.000038635 -0.000007123 -0.000040372 -0.000049690 0.000056257 -0.000045293 0.000028555 0.000005996 0.000065388 -0.000061309 0.000019886 0.000087574 -0.000030185 0.000060476 -0.000084330 0.000067946 0.000014433 0.000075818 0.000014242 -0.000078242 0.000022641 0.000146117 -0.000038633 0.000049103 0.000048844 0.000014640 -0.000049358 -0.000041354 0.000007584 -0.000089502 -0.000004039 -0.000098976 0.000043378 0.000574999 0.002976917 -0.000745114 -0.000117702 0.000095739 0.000201115 0.000040598 0.000037112 -0.000007176 -0.000087275 0.000008550 -0.000069375 -0.000021935 0.000114372 0.000050626 -0.004971124 -0.036770768 0.002522769 -0.000200780 -0.005870352 -0.013544813 -0.005700863 0.000187045 0.013218844 0.002224343 0.005188542 -0.007548645 0.000062818 0.004225729 0.007777930 0.000204422 0.003646048 0.008607393 0.000770587 0.003345583 -0.008186874 0.003047289 0.011834853 -0.001759472 -0.001458121 -0.004504671 0.007618596 -0.000389662 -0.005416827 -0.007212102 -0.002043958 -0.008592426 0.000412147 0.036770768 0.004666015 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1331.62803862446 -1331.62804365858 -0.000005034118 -1331.62804367446 -0.000000015880 -1331.62804372945 -0.000000054989 -1331.62804373215 -0.000000002703 -1331.62804373339 -0.000000001236 -1331.62804373348 -0.000000000093 -1331.62804373 7 1.234982973936e+03 -7.763795503186e+03 2.841426974565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3805695384. IVT= 616236 IEndB= 616236 NGot= 5502926848 MDV= 1740700397 LenX= 1740700397 LenY= 1740504591 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= 86736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT54196.100S Tue Oct 4 16:14:31 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C C C C H C H C H H H 0.116083 0.115905 -0.160165 -0.123472 0.196035 0.161493 0.074300 -0.270171 -0.346320 0.193788 0.188127 -0.251291 0.181846 0.247644 -0.523558 0.196504 0.192028 0.183978 -0.514569 0.194646 0.183008 0.183980 0.664027 -0.656788 0.207185 0.219531 0.220655 -0.658916 0.207776 0.219611 0.218694 -0.654930 0.219876 0.219412 0.207350 -0.156351 -0.155632 0.161726 -0.195309 0.159148 0.094866 -0.171697 -0.171581 -0.142906 0.167566 -0.142030 0.169917 -0.134897 0.155809 0.155468 0.152601 1.00000 -10.22594 -10.22492 -10.22140 -10.21350 -10.21173 -10.20833 -10.20570 -10.20554 -10.20416 -10.20373 -10.20367 -10.20349 -10.20238 -10.20183 -10.20120 -10.19945 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0.17548 0.18018 0.18428 0.19068 0.19188 0.19548 0.20015 0.20336 0.21099 0.21874 0.22100 0.22392 0.23280 0.24068 0.25163 0.26144 0.27010 0.27410 0.29142 0.29906 0.30217 0.30752 0.31737 0.32665 0.33649 0.34901 0.35591 0.36828 0.39194 0.39351 0.40249 0.41234 0.42562 0.45348 0.45881 0.46596 0.48117 0.48734 0.49567 0.49788 0.50414 0.51082 0.52958 0.53275 0.53741 0.54009 0.54918 0.55616 0.56029 0.56688 0.57648 0.58274 0.59023 0.59422 0.59731 0.59777 0.60179 0.60724 0.60872 0.61554 0.62013 0.62274 0.62671 0.62926 0.63772 0.64314 0.65052 0.66060 0.66550 0.66807 0.67737 0.67919 0.68162 0.68410 0.69491 0.70955 0.71098 0.71306 0.72610 0.73543 0.74238 0.75603 0.76564 0.76959 0.77400 0.78924 0.79102 0.79575 0.80728 0.80874 0.81902 0.82169 0.82621 0.83150 0.83724 0.84056 0.84262 0.84943 0.85695 0.85910 0.86372 0.86879 0.87052 0.88002 0.88832 0.89038 0.89194 0.89379 0.89961 0.91032 0.91136 0.91688 0.92015 0.92387 0.92733 0.93405 0.93482 0.94162 0.94849 0.95415 0.95865 0.97475 0.97747 0.98271 1.00324 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2.53627 2.57259 2.57497 2.57812 2.61143 2.63204 2.64053 2.65469 2.66637 2.69884 2.70830 2.71986 2.73943 2.74662 2.74865 2.77219 2.80453 2.80892 2.83485 2.89227 2.95860 2.98887 3.06709 3.10826 3.23523 3.39858 3.42513 43.63441 43.70937 43.87853 87.89389 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C C C C H C H C H H H 0.113952 0.118690 -0.161703 -0.124320 0.195497 0.160809 0.055425 -0.260518 -0.348556 0.193597 0.188105 -0.249891 0.179264 0.249628 -0.521533 0.196154 0.193335 0.183919 -0.518225 0.192503 0.186478 0.186907 0.662568 -0.657544 0.207254 0.219562 0.220917 -0.658567 0.207860 0.219818 0.219016 -0.655141 0.220188 0.219878 0.207382 -0.152488 -0.155241 0.161195 -0.195249 0.158428 0.100080 -0.177223 -0.161987 -0.142328 0.165383 -0.143569 0.171074 -0.134488 0.155396 0.155011 0.153299 1.00000 -5.38919761e-01 -7.43893435e-01 2.78261638e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3698 -1.8908 0.7073 2.4396 -83.2610 -132.5955 -152.8209 1.2854 -3.3904 1.2484 39.6314 -9.7030 -29.9284 1.2854 -3.3904 1.2484 -265.2144 -1.6638 -5.5662 -16.3537 -27.0537 4.6685 -54.0276 20.2249 -0.6263 10.6364 -6255.8553 -4912.6697 -949.1694 -3.7984 106.8049 69.7172 -32.2845 42.8535 -50.5148 -2092.3465 -1342.0845 -1076.5171 21.6591 -65.9398 37.3701 0 -1331.6280437 9.384E-9 1.81E-4 29.4649992,-7.2139497,-22.2510495,0.9556961,-2.5206889,0.9281762 C01 [X(C22H27Au1P1)] -1.3366874 -0.6391092 0.2580821 0.000007756 -0.000002517 -0.000002961 0.000016298 -0.000007544 -0.000012518 -0.000011715 0.000006990 0.000005986 -0.000005023 0.000006223 0.000002820 0.000003210 0.000003818 -0.000003382 0.000000901 -0.000000902 -0.000002283 0.001759726 0.000301560 -0.000107224 0.000035716 -0.000009978 -0.000004539 -0.000007941 0.000003128 -0.000003197 0.000002699 0.000000946 -0.000000371 -0.000000570 0.000001333 0.000002132 -0.000887096 -0.000105188 0.000331453 -0.000000392 -0.000003661 0.000001439 -0.000898905 -0.000203281 -0.000222931 0.000007685 0.000003435 0.000005161 -0.000001760 -0.000000585 -0.000000168 -0.000001626 0.000000046 0.000000235 -0.000000635 -0.000000809 -0.000000552 0.000014666 0.000004913 0.000015083 -0.000004539 0.000001503 -0.000003213 -0.000002698 0.000000453 -0.000000641 -0.000003846 0.000002007 0.000001311 0.000000034 -0.000001098 -0.000007006 0.000001458 -0.000002961 0.000005397 0.000000424 -0.000002091 -0.000001366 0.000000159 0.000001006 -0.000001396 -0.000002136 0.000001141 -0.000001380 -0.000002145 -0.000000453 -0.000005059 0.000000240 -0.000002028 -0.000000089 0.000002849 0.000000091 -0.000000196 0.000001559 -0.000001401 -0.000000268 -0.000005310 0.000003503 0.000005196 0.000001841 0.000000091 -0.000000929 0.000003579 0.000000191 -0.000001779 0.000001428 -0.000002410 -0.000004227 -0.000007936 -0.000000484 0.000002889 0.000000600 -0.000004875 -0.000001164 0.000003602 -0.000003720 -0.000002246 0.000000889 0.000006233 -0.000003730 -0.000001412 -0.000001900 -0.000000271 -0.000007955 0.000005572 0.000020884 0.000003808 0.000002630 -0.000019088 -0.000014359 -0.000021243 -0.000001523 -0.000002214 -0.000002294 -0.000005806 -0.000004604 0.000005036 0.000007268 0.000006774 0.000017975 -0.000005134 0.000000860 0.000003089 -0.000001960 -0.000001375 -0.000002209 0.000013853 -0.000000078 0.000003222 0.000005361 0.000000129 -0.000001849 0.000000621 -0.000002619 -0.000000654 0.000001508 492.17571099999986 AuxInfo=1/0/N:15,19,48,44,46,4,37,42,43,39,3,12,8,9,7,14,41,1,2;24,28,32,23;36/E:(1,2)(4,5)(8,9);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,16.3,17.3,18.3,19.3;;/rA:51nC3C3C3C3HHC2C3CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;s8;s41;s41;s42;s42;s43;s43;s44s46;s44;s46;s48;/rC:2.557,-2.5173,-.8012;1.5142,-1.9144,-.0765;.5839,-2.7126,.6156;1.704,-4.6987,-.1974;-.2018,-2.2425,1.1986;1.7813,-5.7809,-.2419;1.4492,-.47,-.0877;.7147,.5903,-.019;3.5463,-1.5744,-1.4554;3.3107,-1.4713,-2.5214;4.5591,-1.9905,-1.3988;3.486,-.2038,-.8047;3.3322,.6465,-1.4619;3.9192,.0666,.4755;4.3511,-.9949,1.4439;5.4242,-.8712,1.6438;3.8388,-.8644,2.4047;4.1823,-2.0119,1.09;4.0484,1.4762,.9748;3.4368,1.6301,1.8708;5.0915,1.6479,1.2732;3.767,2.2188,.2272;-3.6705,-.2007,.0796;-4.6242,1.1863,.8082;-5.6948,.9574,.7923;-4.3012,1.3474,1.8405;-4.4371,2.0979,.2339;-4.1619,-1.6797,1.0486;-5.2495,-1.8039,1.0257;-3.6844,-2.5671,.6237;-3.8301,-1.5624,2.0841;-4.3981,-.4564,-1.585;-4.2084,.4254,-2.2032;-3.9312,-1.3252,-2.0573;-5.4776,-.6203,-1.5042;-1.3694,.1508,.0454;.6784,-4.1004,.5431;-.0396,-4.7153,1.0772;2.6453,-3.9067,-.8604;3.4577,-4.3696,-1.4138;1.0007,2.0324,-.0692;1.4428,2.6264,-1.2629;.8204,2.832,1.0718;1.7429,3.9897,-1.2984;1.5475,2.0194,-2.1572;1.1307,4.1905,1.032;.458,2.376,1.9888;1.5971,4.7736,-.1509;2.0905,4.4375,-2.2251;1.0069,4.7955,1.9257;1.835,5.8328,-.18;/R:/0/N:15,19,24,28,32,48,44,46,4,37,39,42,43,3,12,9,7,14,1,41,2,8,36,23/E:(1,2)(3,4,5)(7,8)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,23.2,24.4 Gaussian 09 GINC-KIMIK6005 EGARCIA opt freq EM64L-G09RevD.01 4-Oct-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FTS #p opt=(ts,noeigentest,calcfc,modredundant,maxstep=9) freq=noraman geom=checkpoint guess=read SCRF=(PCM,Solvent=Dichloromethane) B3LYPgenecp EmpiricalDispersion=GD3 nosymm scf(xqc,maxcyc=512) gfinput gfprint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492.17571099999986 AuxInfo=1/0/N:15,19,48,44,46,4,37,42,43,39,3,12,8,9,7,14,41,1,2;24,28,32,23;36/E:(1,2)(4,5)(8,9);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,16.3,17.3,18.3,19.3;;/rA:51nC3C3C3C3HHC2C3CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;s8;s41;s41;s42;s42;s43;s43;s44s46;s44;s46;s48;/rC:2.557,-2.5173,-.8012;1.5142,-1.9144,-.0765;.5839,-2.7126,.6156;1.704,-4.6987,-.1974;-.2018,-2.2425,1.1986;1.7813,-5.7809,-.2419;1.4492,-.47,-.0877;.7147,.5903,-.019;3.5463,-1.5744,-1.4554;3.3107,-1.4713,-2.5214;4.5591,-1.9905,-1.3988;3.486,-.2038,-.8047;3.3322,.6465,-1.4619;3.9192,.0666,.4755;4.3511,-.9949,1.4439;5.4242,-.8712,1.6438;3.8388,-.8644,2.4047;4.1823,-2.0119,1.09;4.0484,1.4762,.9748;3.4368,1.6301,1.8708;5.0915,1.6479,1.2732;3.767,2.2188,.2272;-3.6705,-.2007,.0796;-4.6242,1.1863,.8082;-5.6948,.9574,.7923;-4.3012,1.3474,1.8405;-4.4371,2.0979,.2339;-4.1619,-1.6797,1.0486;-5.2495,-1.8039,1.0257;-3.6844,-2.5671,.6237;-3.8301,-1.5624,2.0841;-4.3981,-.4564,-1.585;-4.2084,.4254,-2.2032;-3.9312,-1.3252,-2.0573;-5.4776,-.6203,-1.5042;-1.3695,.1508,.0454;.6784,-4.1004,.5431;-.0396,-4.7153,1.0772;2.6453,-3.9067,-.8604;3.4577,-4.3696,-1.4138;1.0007,2.0324,-.0692;1.4428,2.6264,-1.2629;.8204,2.832,1.0718;1.7429,3.9897,-1.2984;1.5475,2.0194,-2.1572;1.1307,4.1905,1.032;.458,2.376,1.9888;1.5971,4.7736,-.1509;2.0905,4.4375,-2.2251;1.0069,4.7955,1.9257;1.835,5.8328,-.18;/R:/0/N:15,19,24,28,32,48,44,46,4,37,39,42,43,3,12,9,7,14,1,41,2,8,36,23/E:(1,2)(3,4,5)(7,8)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,23.2,24.4 nproc=20 Mem=41GB chk=Ph-TS1-2-5exo.chk #p opt=(ts,noeigentest,calcfc,modredundant,maxstep=9) freq=noraman geo 1/5=1,8=9,10=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=8,24=110,25=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=512,8=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=9,10=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=512,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/5=1,8=9,11=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 7 12 B A 7 14 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 12 12 12 12 1 1 12 12 12 1 1 12 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 0 0 0 0 1 0 1 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 3 3 4 4 4 7 7 7 8 8 9 9 9 12 12 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 41 41 42 42 43 43 44 44 46 46 48 2 9 39 3 7 5 37 6 37 39 8 12 14 36 41 10 11 12 13 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 42 43 44 45 46 47 48 49 48 50 51 1.4057 1.5151 1.3935 1.4076 1.4459 1.0854 1.3929 1.0859 1.3993 1.3974 1.2917 2.1757 2.5897 2.131 1.471 1.0966 1.0964 1.5184 1.0856 1.3784 1.5004 1.5009 1.0985 1.0966 1.0899 1.0957 1.0985 1.0907 1.8342 1.8351 1.8346 2.328 1.095 1.0935 1.0935 1.0949 1.0936 1.0937 1.0935 1.0935 1.0949 1.0859 1.0865 1.4047 1.405 1.3964 1.0859 1.3941 1.0863 1.3973 1.0863 1.3989 1.0863 1.086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 9 1 1 3 2 2 5 6 6 37 2 7 7 36 1 1 1 10 10 11 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 8 8 42 41 41 44 41 41 46 42 42 48 43 43 48 44 44 46 1 1 1 2 2 2 3 3 3 4 4 4 7 8 8 8 9 9 9 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 44 44 44 46 46 46 48 48 48 9 39 39 3 7 7 5 37 37 37 39 39 8 36 41 41 10 11 12 11 12 12 13 14 14 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 42 43 43 44 45 45 46 47 47 48 49 49 48 50 50 46 51 51 116.1077 119.7678 124.1118 120.0381 117.2451 122.7161 119.7935 119.6346 120.5717 120.0026 119.8249 120.1618 147.6947 112.8556 133.8193 113.1638 109.7524 110.1655 110.5373 106.5167 108.8497 110.9253 116.9532 124.2356 116.9447 123.4468 121.3488 115.1491 108.5979 110.2891 113.9558 106.468 108.3935 108.8526 110.8486 108.6006 112.907 106.6186 108.7099 108.9481 105.1017 105.0494 113.9264 105.1041 113.2112 113.5566 110.1489 109.4374 109.4418 109.4702 109.5047 108.8161 110.2638 109.3893 109.4085 109.4828 109.4661 108.807 109.3785 109.4666 110.1769 108.8144 109.4757 109.5067 120.2186 119.5879 120.1868 120.1489 119.5858 120.2602 120.317 120.3484 119.3309 120.1397 119.5867 120.2735 120.1891 119.3073 120.4902 120.2919 119.5327 120.1754 120.3042 119.5956 120.1002 119.6944 120.152 120.1506 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A89 A90 8 8 36 36 23 23 4 4 -1 -2 183.186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.084 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 7 7 7 41 41 41 7 7 36 36 1 1 10 10 11 11 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36 8 8 43 43 8 8 42 42 41 41 45 45 41 41 47 47 42 42 49 49 43 43 50 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 46 46 46 46 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 23 23 23 41 41 41 41 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 42 42 42 42 43 43 43 43 44 44 44 44 46 46 46 46 48 48 48 48 48 48 48 48 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 8 4 38 4 38 3 38 3 38 1 40 1 40 36 41 24 28 32 24 28 32 42 43 42 43 13 14 13 14 13 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 44 45 44 45 46 47 46 47 48 49 48 49 48 50 48 50 46 51 46 51 44 51 44 51 -177.0852 3.2213 1.6722 -178.0213 -100.4118 142.6091 19.6613 80.8909 -36.0882 -159.036 -0.2572 -179.439 178.3952 -0.7866 178.1474 -2.013 -2.1765 177.6631 150.6885 -28.9961 0.942 -179.9986 -179.2196 -0.1602 179.2739 0.2201 0.4704 -178.5834 -179.6223 -0.446 -0.8166 178.3596 -5.0687 179.9874 157.8436 37.6045 -83.062 -26.5314 -146.7705 92.5631 68.678 -112.0263 -106.2542 73.0415 -126.565 69.505 -5.9518 -169.8817 110.9303 -52.9996 -7.6962 169.4661 -171.6274 5.5349 114.0592 -129.6271 -6.8591 -63.2636 53.05 175.8181 122.2971 -120.8903 0.0505 -60.3186 56.4941 177.4349 -55.5772 64.8195 -176.0193 55.0347 175.4314 -65.4074 179.9282 -59.6751 59.4861 55.5295 175.9831 -64.9156 -55.0432 65.4104 -175.4883 -179.5257 -59.0721 60.0292 65.2613 -175.6002 -55.1224 175.8715 -64.9899 55.4879 -59.8644 59.2742 179.752 -178.5116 1.6123 2.1855 -177.6905 178.0634 -0.6118 -2.634 178.6908 -0.4392 179.5862 179.436 -0.5386 1.3373 -178.7483 179.9967 -0.089 -0.8787 179.7558 179.0957 -0.2698 0.4297 179.7952 -179.4841 -0.1187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 1.00e-07 1.00e-06 271 306 Berny optimization. saddle point Step number 3 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00857 0.00064 0.00092 0.00168 0.00212 0.00239 0.00288 0.00431 0.00588 0.00654 0.01076 0.01376 0.01480 0.01627 0.01704 0.01739 0.01754 0.01806 0.01827 0.01896 0.01967 0.02232 0.02241 0.02354 0.02375 0.02476 0.02507 0.02643 0.02686 0.02717 0.02787 0.02798 0.02826 0.03361 0.03817 0.04018 0.04072 0.04153 0.04200 0.04237 0.04641 0.04709 0.05276 0.05488 0.05608 0.05864 0.06109 0.06155 0.06619 0.07081 0.07370 0.07559 0.08425 0.08894 0.09812 0.11002 0.11113 0.11208 0.11355 0.11442 0.11467 0.11630 0.11702 0.11714 0.12058 0.12107 0.12476 0.12510 0.12528 0.12696 0.12713 0.12727 0.12829 0.12907 0.12947 0.13109 0.14030 0.14224 0.14498 0.14723 0.15091 0.15249 0.15300 0.16068 0.17298 0.18396 0.18728 0.18927 0.19161 0.19209 0.19332 0.19372 0.20058 0.21592 0.21801 0.22044 0.22237 0.24246 0.27410 0.28260 0.29234 0.30482 0.32224 0.32697 0.33158 0.33224 0.33421 0.33487 0.33975 0.34030 0.34191 0.34292 0.34338 0.34389 0.34544 0.34583 0.34610 0.34965 0.35065 0.35098 0.35124 0.35179 0.35780 0.35981 0.36093 0.36232 0.36261 0.36332 0.36340 0.36407 0.36485 0.36518 0.36590 0.39622 0.41646 0.41763 0.42198 0.44800 0.46503 0.46659 0.46889 0.47956 0.50988 0.51033 0.52782 0.71817 1.06382 1.563700931e-10 -2.13225464e-08 Linear search 1 2 0.00028272 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.65765 2.86367 2.63368 2.66107 2.72846 2.05112 2.63167 2.05209 2.64403 2.64048 2.43199 4.19227 4.93080 4.03810 2.77678 2.07243 2.07213 2.86725 2.05166 2.59629 2.83760 2.83879 2.07527 2.07304 2.05990 2.07092 2.07554 2.06166 3.46575 3.46740 3.46648 4.39595 2.06923 2.06639 2.06643 2.06906 2.06665 2.06668 2.06641 2.06640 2.06910 2.05189 2.05327 2.65460 2.65491 2.63846 2.05195 2.63435 2.05266 2.64071 2.05276 2.64338 2.05270 2.05223 2.03387 2.08797 2.16107 2.09543 2.05308 2.13465 2.09002 2.08889 2.10427 2.09458 2.09127 2.09713 2.60761 1.94625 2.35987 1.97434 1.91397 1.91925 1.93477 1.85799 1.90030 1.93586 2.04094 2.17383 2.04448 2.15697 2.11760 2.00775 1.89918 1.92343 1.98888 1.85829 1.89228 1.89708 1.93439 1.89929 1.96936 1.86134 1.89550 1.90062 1.83547 1.83450 1.98650 1.83564 1.97528 1.98151 1.92204 1.91011 1.91017 1.91070 1.91128 1.89936 1.92413 1.90920 1.90949 1.91095 1.91068 1.89919 1.90898 1.91055 1.92272 1.89930 1.91079 1.91131 2.09738 2.08746 2.09823 2.09900 2.08587 2.09822 2.09829 2.10096 2.08388 2.09611 2.08729 2.09978 2.09694 2.08268 2.10333 2.09944 2.08628 2.09746 2.09965 2.08731 2.09622 2.08951 2.09682 2.09681 3.20305 3.15983 -3.08742 0.06015 0.02996 -3.10565 -1.74255 2.50326 0.35625 1.42437 -0.61301 -2.76001 -0.00470 -3.13117 3.11082 -0.01565 3.10969 -0.03591 -0.03817 3.09942 2.61550 -0.51998 0.01658 -3.14113 -3.12905 -0.00358 3.12903 0.00366 0.00864 -3.11673 -3.13508 -0.00872 -0.01465 3.11171 -0.08209 -3.13624 2.74831 0.65067 -1.45821 -0.46672 -2.56436 1.60995 1.19408 -1.95787 -1.85906 1.27217 -2.20173 1.18056 -0.09481 -2.99571 1.94408 -0.95682 -0.11043 2.98433 -3.01088 0.08388 2.03787 -2.21380 -0.07586 -1.05957 0.97195 3.10989 2.13309 -2.10860 0.00298 -1.05157 0.98994 3.10151 -0.97167 1.12953 -3.07363 0.96106 3.06226 -1.14090 3.13987 -1.04212 1.03791 0.96957 3.07181 -1.13252 -0.96234 1.13990 -3.06443 -3.13491 -1.03267 1.04619 1.13816 -3.06553 -0.96287 3.07077 -1.13292 0.96974 -1.04378 1.03572 3.13838 -3.11441 0.02887 0.03744 -3.10247 3.10669 -0.01177 -0.04517 3.11954 -0.00760 3.13420 3.13229 -0.00909 0.02309 -3.11992 3.14129 -0.00173 -0.01481 3.13743 3.12657 -0.00438 0.00706 3.13801 -3.13311 -0.00216 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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4.19214 4.93095 4.03816 2.77675 2.07243 2.07213 2.86730 2.05166 2.59632 2.83759 2.83878 2.07526 2.07305 2.05989 2.07092 2.07555 2.06166 3.46575 3.46741 3.46648 4.39594 2.06923 2.06639 2.06643 2.06906 2.06665 2.06668 2.06641 2.06640 2.06910 2.05189 2.05327 2.65460 2.65491 2.63845 2.05195 2.63435 2.05266 2.64071 2.05276 2.64338 2.05270 2.05223 2.03385 2.08797 2.16110 2.09544 2.05302 2.13471 2.09002 2.08889 2.10427 2.09458 2.09127 2.09714 2.60774 1.94599 2.36006 1.97442 1.91398 1.91927 1.93474 1.85799 1.90029 1.93585 2.04092 2.17383 2.04446 2.15699 2.11758 2.00776 1.89921 1.92341 1.98889 1.85827 1.89230 1.89707 1.93441 1.89928 1.96936 1.86133 1.89550 1.90061 1.83547 1.83450 1.98646 1.83563 1.97527 1.98156 1.92205 1.91010 1.91018 1.91069 1.91128 1.89936 1.92413 1.90920 1.90949 1.91095 1.91068 1.89919 1.90899 1.91055 1.92271 1.89930 1.91079 1.91131 2.09738 2.08747 2.09823 2.09900 2.08587 2.09821 2.09830 2.10095 2.08389 2.09611 2.08729 2.09978 2.09694 2.08268 2.10333 2.09944 2.08628 2.09746 2.09965 2.08732 2.09622 2.08951 2.09682 2.09681 3.20315 3.15970 -3.08738 0.06018 0.02999 -3.10564 -1.74241 2.50338 0.35638 1.42453 -0.61287 -2.75987 -0.00472 -3.13119 3.11078 -0.01569 3.10970 -0.03592 -0.03814 3.09942 2.61546 -0.52003 0.01657 -3.14113 -3.12909 -0.00360 3.12905 0.00366 0.00865 -3.11673 -3.13508 -0.00872 -0.01465 3.11171 -0.08224 -3.13649 2.74802 0.65047 -1.45848 -0.46687 -2.56442 1.60982 1.19423 -1.95769 -1.85899 1.27228 -2.20198 1.18050 -0.09507 -2.99577 1.94381 -0.95689 -0.11068 2.98424 -3.01094 0.08398 2.03862 -2.21307 -0.07515 -1.05897 0.97252 3.11044 2.13319 -2.10849 0.00306 -1.05131 0.99019 3.10175 -0.97172 1.12948 -3.07368 0.96101 3.06220 -1.14096 3.13986 -1.04213 1.03789 0.96957 3.07180 -1.13253 -0.96235 1.13988 -3.06445 -3.13497 -1.03273 1.04612 1.13813 -3.06555 -0.96290 3.07074 -1.13294 0.96971 -1.04380 1.03570 3.13835 -3.11438 0.02888 0.03743 -3.10249 3.10667 -0.01180 -0.04516 3.11955 -0.00761 3.13420 3.13230 -0.00908 0.02308 -3.11993 3.14128 -0.00173 -0.01480 3.13743 3.12658 -0.00438 0.00706 3.13801 -3.13311 -0.00216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001289 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.058309e-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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 3 3 4 4 4 7 7 7 8 8 9 9 9 12 12 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 41 41 42 42 43 43 44 44 46 46 48 2 9 39 3 7 5 37 6 37 39 8 12 14 36 41 10 11 12 13 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 42 43 44 45 46 47 48 49 48 50 51 1.4064 1.5154 1.3937 1.4082 1.4438 1.0854 1.3926 1.0859 1.3992 1.3973 1.287 2.2185 2.6093 2.1369 1.4694 1.0967 1.0965 1.5173 1.0857 1.3739 1.5016 1.5022 1.0982 1.097 1.0901 1.0959 1.0983 1.091 1.834 1.8349 1.8344 2.3262 1.095 1.0935 1.0935 1.0949 1.0936 1.0936 1.0935 1.0935 1.0949 1.0858 1.0865 1.4048 1.4049 1.3962 1.0858 1.394 1.0862 1.3974 1.0863 1.3988 1.0862 1.086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 9 1 1 3 2 2 5 6 6 37 2 7 7 36 1 1 1 10 10 11 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 8 8 42 41 41 44 41 41 46 42 42 48 43 43 48 44 44 46 1 1 1 2 2 2 3 3 3 4 4 4 7 8 8 8 9 9 9 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 44 44 44 46 46 46 48 48 48 9 39 39 3 7 7 5 37 37 37 39 39 8 36 41 41 10 11 12 11 12 12 13 14 14 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 42 43 43 44 45 45 46 47 47 48 49 49 48 50 50 46 51 51 116.5321 119.6321 123.8201 120.0595 117.6328 122.3067 119.7494 119.6847 120.5656 120.0107 119.8212 120.157 149.4049 111.5118 135.2107 113.1214 109.6622 109.9649 110.8539 106.455 108.8792 110.9166 116.9374 124.5512 117.14 123.5852 121.3296 115.0359 108.8153 110.2043 113.9543 106.4724 108.4195 108.6945 110.8324 108.8212 112.8358 106.6468 108.604 108.8977 105.1647 105.1088 113.8178 105.1744 113.1752 113.5321 110.125 109.4411 109.4449 109.4748 109.5083 108.8255 110.2447 109.3891 109.4055 109.4893 109.4739 108.8154 109.3767 109.4662 110.1637 108.8219 109.4802 109.5101 120.1712 119.6027 120.2196 120.2639 119.5114 120.219 120.2233 120.3763 119.3977 120.0984 119.5929 120.3086 120.1458 119.3286 120.5121 120.2891 119.535 120.1759 120.3009 119.5943 120.1047 119.7202 120.1388 120.1382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A89 8 36 23 4 -1 183.5212 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 7 7 7 41 41 41 7 7 36 36 1 1 10 10 11 11 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36 8 8 43 43 8 8 42 42 41 41 45 45 41 41 47 47 42 42 49 49 43 43 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 46 46 46 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 23 23 23 41 41 41 41 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 42 42 42 42 43 43 43 43 44 44 44 44 46 46 46 46 48 48 48 48 48 48 48 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 8 4 38 4 38 3 38 3 38 1 40 1 40 36 41 24 28 32 24 28 32 42 43 42 43 13 14 13 14 13 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 44 45 44 45 46 47 46 47 48 49 48 49 48 50 48 50 46 51 46 51 44 51 44 -176.8962 3.4461 1.7168 -177.9409 -99.8407 143.4261 20.4117 81.6105 -35.1227 -158.1371 -0.2694 -179.4027 178.2369 -0.8964 178.1719 -2.0576 -2.1869 177.5835 149.8568 -29.7926 0.9501 -179.9736 -179.2813 -0.205 179.2801 0.2095 0.495 -178.5756 -179.6268 -0.4997 -0.8394 178.2877 -4.7034 -179.6935 157.4663 37.2808 -83.5491 -26.7412 -146.9267 92.2433 68.4157 -112.1779 -106.5162 72.8902 -126.1496 67.6412 -5.4322 -171.6414 111.3877 -54.8216 -6.327 170.9895 -172.5108 4.8057 116.7614 -126.8412 -4.3462 -60.7088 55.6886 178.1836 122.2168 -120.8136 0.1706 -60.2504 56.7192 177.7034 -55.6727 64.7171 -176.1062 55.0649 175.4546 -65.3687 179.9013 -59.7089 59.4678 55.5524 176.002 -64.8885 -55.1382 65.3114 -175.5791 -179.6171 -59.1675 59.942 65.2117 -175.6419 -55.1684 175.9423 -64.9113 55.5622 -59.8042 59.3422 179.8157 -178.4427 1.6539 2.1451 -177.7583 178.0005 -0.6746 -2.5882 178.7367 -0.4357 179.5766 179.4671 -0.5207 1.3232 -178.7582 179.9824 -0.099 -0.8483 179.7615 179.1393 -0.2509 0.4043 179.7945 -179.5139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 2 3 4 7 8 9 12 14 15 19 24 28 32 37 39 41 42 43 44 46 48 5 6 10 11 13 16 17 18 20 21 22 25 26 27 29 30 31 33 34 35 38 40 45 47 49 50 51 23 6-31G* 36 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 15 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 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 51 51 51 1.00e+00 60 F Grimme-D3 -0.0608453539 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.2118453 0.1470067 0.0961071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492.17571099999986 AuxInfo=1/0/N:15,19,48,44,46,4,37,42,43,39,3,12,8,9,7,14,41,1,2;24,28,32,23;36/E:(1,2)(4,5)(8,9);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,16.3,17.3,18.3,19.3;;/rA:51nC3C3C3C3HHC2C3CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;s8;s41;s41;s42;s42;s43;s43;s44s46;s44;s46;s48;/rC:2.5525,-2.5134,-.8028;1.5122,-1.9138,-.0708;.5904,-2.7148,.6304;1.7106,-4.6975,-.1878;-.1927,-2.2461,1.218;1.7918,-5.7795,-.2315;1.4321,-.4722,-.0789;.7203,.5982,-.0161;3.5407,-1.5759,-1.4668;3.2911,-1.4688,-2.5294;4.549,-2.0049,-1.4264;3.5081,-.2064,-.8144;3.3474,.6458,-1.4676;3.9283,.0564,.467;4.3494,-1.0087,1.438;5.4084,-.8609,1.6886;3.7907,-.9081,2.3766;4.2227,-2.0244,1.0631;4.0526,1.4647,.9748;3.4314,1.6142,1.8652;5.092,1.6397,1.2834;3.7754,2.2102,.228;-3.6675,-.2001,.0784;-4.6164,1.1879,.8109;-5.6877,.9621,.7944;-4.2928,1.345,1.8435;-4.4266,2.1004,.239;-4.16,-1.6806,1.044;-5.2478,-1.8026,1.0221;-3.6846,-2.5677,.6162;-3.8267,-1.5665,2.0793;-4.3943,-.4497,-1.5873;-4.2022,.4334,-2.203;-3.9292,-1.3183,-2.0614;-5.4743,-.6112,-1.5075;-1.3677,.1481,.0455;.6888,-4.1021,.5599;-.023,-4.7185,1.1008;2.6435,-3.903,-.8591;3.4538,-4.3642,-1.4172;.9985,2.0401,-.0676;1.4446,2.632,-1.2608;.8093,2.8412,1.0709;1.7393,3.9962,-1.2982;1.557,2.0225,-2.1524;1.1142,4.2009,1.0288;.4445,2.386,1.9872;1.584,4.7825,-.1535;2.0902,4.4431,-2.2241;.9836,4.8078,1.9201;1.8175,5.8426,-.1843;/R:/0/N:15,19,24,28,32,48,44,46,4,37,39,42,43,3,12,9,7,14,1,41,2,8,36,23/E:(1,2)(3,4,5)(7,8)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,23.2,24.4 0.2114944 0.1470740 0.0960908 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= 435 435 435 435 435 MxSgAt= 51 MxSgA2= 51. -10.22594 -10.22492 -10.22140 -10.21350 -10.21173 -10.20833 -10.20570 -10.20554 -10.20416 -10.20373 -10.20367 -10.20349 -10.20238 -10.20183 -10.20120 -10.19945 -10.19766 -10.19410 -6.61391 -4.77534 -4.77532 -4.77342 -4.17840 -2.36736 -2.34600 -2.34580 -0.89961 -0.87652 -0.85575 -0.82060 -0.80258 -0.80166 -0.78151 -0.76198 -0.74520 -0.73825 -0.72309 -0.72276 -0.72016 -0.67903 -0.65111 -0.62482 -0.62169 -0.60708 -0.58099 -0.56400 -0.54903 -0.53720 -0.50363 -0.49676 -0.49384 -0.48595 -0.47776 -0.46838 -0.46762 -0.45792 -0.45774 -0.45538 -0.45353 -0.44756 -0.43678 -0.43355 -0.43212 -0.43150 -0.43109 -0.42633 -0.41700 -0.41106 -0.40285 -0.39981 -0.38844 -0.38539 -0.37890 -0.37655 -0.37566 -0.37005 -0.36489 -0.36373 -0.35981 -0.34880 -0.34264 -0.33212 -0.32095 -0.31988 -0.31374 -0.28985 -0.28427 -0.27083 -0.26901 -0.24924 -0.23920 -0.10025 -0.06733 -0.03364 -0.02775 -0.02424 -0.01997 -0.01290 -0.00870 0.00126 0.02576 0.03777 0.04936 0.05391 0.06233 0.08397 0.08863 0.09019 0.09488 0.09552 0.10379 0.10708 0.10846 0.11516 0.11853 0.12065 0.13023 0.13542 0.13719 0.14192 0.14583 0.15047 0.15106 0.15384 0.15657 0.16066 0.16548 0.16657 0.17001 0.17266 0.17548 0.18018 0.18428 0.19068 0.19188 0.19548 0.20015 0.20336 0.21099 0.21874 0.22100 0.22392 0.23280 0.24068 0.25163 0.26144 0.27010 0.27410 0.29142 0.29906 0.30217 0.30752 0.31737 0.32665 0.33649 0.34901 0.35591 0.36828 0.39194 0.39351 0.40249 0.41234 0.42562 0.45348 0.45881 0.46596 0.48117 0.48734 0.49567 0.49788 0.50414 0.51082 0.52958 0.53275 0.53741 0.54009 0.54918 0.55616 0.56029 0.56688 0.57648 0.58274 0.59023 0.59422 0.59731 0.59777 0.60179 0.60724 0.60872 0.61554 0.62013 0.62274 0.62671 0.62926 0.63772 0.64314 0.65052 0.66060 0.66550 0.66807 0.67737 0.67919 0.68162 0.68410 0.69491 0.70955 0.71098 0.71306 0.72610 0.73543 0.74238 0.75603 0.76564 0.76959 0.77400 0.78924 0.79102 0.79575 0.80728 0.80874 0.81902 0.82169 0.82621 0.83150 0.83724 0.84056 0.84262 0.84943 0.85695 0.85910 0.86372 0.86879 0.87052 0.88002 0.88832 0.89038 0.89194 0.89379 0.89961 0.91032 0.91136 0.91688 0.92015 0.92387 0.92733 0.93405 0.93482 0.94162 0.94849 0.95415 0.95865 0.97475 0.97747 0.98271 1.00324 1.01865 1.02177 1.02504 1.02714 1.03394 1.03621 1.04228 1.05629 1.07523 1.08820 1.08914 1.10511 1.11932 1.12495 1.13810 1.14822 1.16990 1.17482 1.19124 1.20394 1.21463 1.23341 1.24298 1.24486 1.25090 1.27651 1.29057 1.30825 1.31447 1.33062 1.35047 1.36398 1.36891 1.38870 1.39792 1.41832 1.42109 1.42818 1.43379 1.44288 1.44371 1.45523 1.46041 1.46589 1.48003 1.48315 1.49692 1.50711 1.52185 1.58474 1.61789 1.61997 1.67545 1.67568 1.67823 1.69862 1.70964 1.74649 1.75252 1.77106 1.78291 1.79106 1.79854 1.80354 1.81114 1.81964 1.82924 1.84022 1.85055 1.86654 1.87429 1.88355 1.89412 1.89807 1.90414 1.90881 1.93468 1.94474 1.96430 1.97412 1.98794 2.00865 2.01957 2.03102 2.04615 2.05164 2.07345 2.08050 2.08574 2.09522 2.10495 2.12377 2.13445 2.13825 2.14585 2.16355 2.17897 2.19953 2.20650 2.20753 2.21195 2.21838 2.22399 2.23131 2.23153 2.24008 2.24113 2.24721 2.25132 2.25844 2.26049 2.26965 2.27951 2.28585 2.29779 2.30042 2.33096 2.33610 2.37551 2.38880 2.41748 2.44219 2.45984 2.47009 2.51031 2.53627 2.57259 2.57497 2.57812 2.61143 2.63204 2.64053 2.65469 2.66637 2.69884 2.70830 2.71986 2.73943 2.74662 2.74865 2.77219 2.80453 2.80892 2.83485 2.89227 2.95860 2.98887 3.06709 3.10826 3.23523 3.39858 3.42513 43.63441 43.70937 43.87853 87.89389 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C C C C H C H C H H H 0.113951 0.118691 -0.161704 -0.124320 0.195497 0.160809 0.055427 -0.260517 -0.348556 0.193596 0.188105 -0.249889 0.179264 0.249627 -0.521534 0.196154 0.193335 0.183918 -0.518225 0.192503 0.186478 0.186907 0.662567 -0.657544 0.207254 0.219562 0.220918 -0.658568 0.207860 0.219818 0.219016 -0.655141 0.220188 0.219878 0.207382 -0.152489 -0.155241 0.161195 -0.195249 0.158428 0.100082 -0.177223 -0.161987 -0.142328 0.165383 -0.143569 0.171074 -0.134489 0.155397 0.155011 0.153299 1.00000 -1.3698 -1.8908 0.7073 2.4396 -83.2611 -132.5956 -152.8209 1.2854 -3.3904 1.2484 39.6314 -9.7031 -29.9283 1.2854 -3.3904 1.2484 -265.2148 -1.6640 -5.5662 -16.3540 -27.0537 4.6684 -54.0277 20.2249 -0.6263 10.6364 -6255.8570 -4912.6727 -949.1694 -3.7984 106.8046 69.7169 -32.2846 42.8535 -50.5148 -2092.3470 -1342.0847 -1076.5172 21.6591 -65.9398 37.3701 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= 435 435 435 435 435 MxSgAt= 51 MxSgA2= 51. 1 Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 5502925918 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=3805094907. 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= 86736 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 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 150 vectors produced by pass 0 Test12= 3.07D-14 1.00D-09 XBig12= 1.74D-01 1.78D-01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 3.07D-14 1.00D-09 XBig12= 6.98D-02 5.38D-02. 150 vectors produced by pass 2 Test12= 3.07D-14 1.00D-09 XBig12= 5.56D-04 2.94D-03. 150 vectors produced by pass 3 Test12= 3.07D-14 1.00D-09 XBig12= 1.96D-06 1.25D-04. 150 vectors produced by pass 4 Test12= 3.07D-14 1.00D-09 XBig12= 3.39D-09 5.08D-06. 115 vectors produced by pass 5 Test12= 3.07D-14 1.00D-09 XBig12= 3.34D-12 1.27D-07. 10 vectors produced by pass 6 Test12= 3.07D-14 1.00D-09 XBig12= 3.58D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 875 with 156 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 522.611 -5.826 557.444 -45.953 9.576 387.847 -5.38921765e-01 -7.43895559e-01 2.78259663e-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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 6 6 6 6 1 1 6 6 6 1 1 6 1 6 6 1 1 1 6 1 1 1 15 6 1 1 1 6 1 1 1 6 1 1 1 79 6 1 6 1 6 6 6 6 1 6 1 6 1 1 1 0.000007675 -0.000002378 -0.000002896 0.000016289 -0.000007368 -0.000012533 -0.000011652 0.000007079 0.000005933 -0.000005030 0.000006174 0.000002823 0.000003218 0.000003783 -0.000003386 0.000000901 -0.000000909 -0.000002288 0.001759254 0.000301944 -0.000107185 0.000036223 -0.000010334 -0.000004565 -0.000007935 0.000003237 -0.000003173 0.000002707 0.000000920 -0.000000368 -0.000000557 0.000001307 0.000002124 -0.000887049 -0.000105148 0.000331632 -0.000000372 -0.000003715 0.000001476 -0.000898982 -0.000203365 -0.000223252 0.000007678 0.000003440 0.000005171 -0.000001747 -0.000000591 -0.000000161 -0.000001617 0.000000038 0.000000239 -0.000000629 -0.000000799 -0.000000537 0.000014655 0.000004914 0.000015104 -0.000004528 0.000001511 -0.000003219 -0.000002693 0.000000462 -0.000000637 -0.000003831 0.000002003 0.000001326 0.000000098 -0.000001090 -0.000007004 0.000001398 -0.000002908 0.000005431 0.000000423 -0.000002101 -0.000001371 0.000000166 0.000000998 -0.000001396 -0.000002130 0.000001139 -0.000001388 -0.000002185 -0.000000506 -0.000005018 0.000000238 -0.000002020 -0.000000095 0.000002858 0.000000090 -0.000000207 0.000001564 -0.000001392 -0.000000268 -0.000005365 0.000003488 0.000005127 0.000001848 0.000000099 -0.000000923 0.000003587 0.000000187 -0.000001771 0.000001429 -0.000002409 -0.000004217 -0.000007879 -0.000000471 0.000002903 0.000000562 -0.000004889 -0.000001136 0.000003603 -0.000003724 -0.000002249 0.000000924 0.000006163 -0.000003751 -0.000001408 -0.000001903 -0.000000276 -0.000007976 0.000005544 0.000020811 0.000003707 0.000002484 -0.000018837 -0.000014336 -0.000021451 -0.000001732 -0.000002205 -0.000002438 -0.000005946 -0.000004590 0.000005090 0.000007280 0.000006725 0.000017947 -0.000004989 0.000000866 0.000003129 -0.000001943 -0.000001348 -0.000002075 0.000013851 -0.000000068 0.000003257 0.000005355 0.000000129 -0.000001823 0.000000627 -0.000002615 -0.000000618 0.000001507 0.001759254 0.000180970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1331.62797248991 -1331.62798861788 -0.000016127964 -1331.62798815534 0.000000462539 -1331.62798926964 -0.000001114307 -1331.62798929233 -0.000000022683 -1331.62798930689 -0.000000014561 -1331.62798930766 -0.000000000774 -1331.62798930796 -0.000000000301 -1331.62798930800 -0.000000000040 -1331.62798931 9 1.234994391328e+03 -7.762090890769e+03 2.840536453366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3805695384. IVT= 616236 IEndB= 616236 NGot= 5502926848 MDV= 1740700397 LenX= 1740700397 LenY= 1740504591 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= 86736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT15861.900S Tue Oct 4 16:27:59 2022 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 12 14 15 19 23 24 28 32 36 37 39 41 42 43 44 46 48 C C C C C C C C C C C P C C C Au C C C C C C C C 0.113951 0.118691 0.033793 0.036489 0.055427 -0.260517 0.033146 -0.070626 0.249627 0.051874 0.047662 0.662567 -0.009810 -0.011873 -0.007694 -0.152489 0.005954 -0.036821 0.100082 -0.011840 0.009086 0.013068 0.011441 0.018811 1.00000 -10.22628 -10.22289 -10.22213 -10.21432 -10.21091 -10.20882 -10.20606 -10.20576 -10.20466 -10.20422 -10.20415 -10.20412 -10.20309 -10.20220 -10.20161 -10.19995 -10.19567 -10.19212 -6.61493 -4.77635 -4.77633 -4.77448 -4.17939 -2.36846 -2.34706 -2.34677 -0.89928 -0.87716 -0.85351 -0.82145 -0.80283 -0.80132 -0.78237 -0.76251 -0.74525 -0.73851 -0.72362 -0.72328 -0.71781 -0.67824 -0.65124 -0.62568 -0.62228 -0.60797 -0.58161 -0.56427 -0.54726 -0.53790 -0.50331 -0.49557 -0.49335 -0.48677 -0.47829 -0.46881 -0.46648 -0.45844 -0.45826 -0.45480 -0.45312 -0.44809 -0.43730 -0.43375 -0.43219 -0.43189 -0.43158 -0.42517 -0.41747 -0.40917 -0.40136 -0.39917 -0.38789 -0.38479 -0.37911 -0.37709 -0.37602 -0.37065 -0.36550 -0.36419 -0.35841 -0.34966 -0.34174 -0.33342 -0.32189 -0.32091 -0.31428 -0.28924 -0.28488 -0.27125 -0.26942 -0.24946 -0.23981 -0.09914 -0.06655 -0.03410 -0.02816 -0.02427 -0.02035 -0.01307 -0.00906 0.00038 0.02559 0.03673 0.04875 0.05340 0.06224 0.08391 0.08850 0.08994 0.09456 0.09521 0.10365 0.10674 0.10850 0.11507 0.11864 0.12069 0.13059 0.13536 0.13692 0.14209 0.14560 0.15085 0.15118 0.15435 0.15654 0.16127 0.16551 0.16666 0.17052 0.17330 0.17575 0.17986 0.18437 0.19090 0.19299 0.19546 0.19985 0.20349 0.21099 0.21971 0.22147 0.22358 0.23288 0.24041 0.25148 0.26118 0.26996 0.27426 0.29153 0.29922 0.30318 0.30675 0.31715 0.32619 0.33618 0.34966 0.35619 0.37105 0.39153 0.39294 0.40231 0.41233 0.42729 0.45357 0.45985 0.46503 0.48096 0.48787 0.49586 0.49891 0.50518 0.51111 0.52934 0.53203 0.53748 0.53877 0.54915 0.55693 0.56040 0.56647 0.57676 0.58214 0.59091 0.59432 0.59596 0.59798 0.60188 0.60670 0.60882 0.61569 0.61962 0.62237 0.62608 0.62913 0.63812 0.64284 0.65083 0.66061 0.66551 0.66857 0.67671 0.68054 0.68135 0.68357 0.69557 0.70969 0.71009 0.71366 0.72567 0.73522 0.74378 0.75678 0.76372 0.77011 0.77332 0.78865 0.79446 0.79534 0.80727 0.80839 0.81880 0.82073 0.82518 0.83128 0.83692 0.84072 0.84300 0.84919 0.85759 0.85906 0.86299 0.86897 0.87034 0.87987 0.88817 0.89026 0.89172 0.89341 0.90162 0.90941 0.91167 0.91566 0.92017 0.92341 0.92712 0.93360 0.93481 0.94145 0.94805 0.95450 0.95861 0.97421 0.97773 0.98196 1.00294 1.01909 1.02223 1.02503 1.02691 1.03371 1.03566 1.04332 1.06013 1.07464 1.08560 1.08949 1.10655 1.11984 1.12594 1.13887 1.14846 1.16853 1.17603 1.19028 1.20408 1.21500 1.23314 1.24239 1.24423 1.25132 1.27452 1.28825 1.30690 1.31413 1.32962 1.34779 1.36370 1.36813 1.38702 1.39710 1.41921 1.42080 1.42898 1.43347 1.44297 1.44455 1.45514 1.45907 1.46520 1.47912 1.48286 1.49641 1.50880 1.52413 1.58299 1.61409 1.61942 1.67345 1.67546 1.67720 1.69615 1.70957 1.74608 1.74960 1.77157 1.77988 1.78894 1.79807 1.80302 1.81232 1.81573 1.82606 1.83801 1.85076 1.86513 1.87122 1.88326 1.89237 1.89832 1.90339 1.90885 1.93538 1.94387 1.96228 1.97246 1.98504 2.00977 2.01858 2.02990 2.04564 2.05300 2.07271 2.08010 2.08465 2.09711 2.10400 2.12312 2.13393 2.13731 2.14426 2.16223 2.17933 2.19841 2.20614 2.20716 2.21174 2.21827 2.22374 2.23106 2.23233 2.23965 2.24084 2.24824 2.25523 2.25827 2.26006 2.26950 2.27949 2.28502 2.29448 2.30045 2.33138 2.33514 2.37697 2.39150 2.41836 2.44316 2.46074 2.47258 2.51023 2.53655 2.57242 2.57430 2.58322 2.61106 2.63178 2.63960 2.65336 2.66618 2.70006 2.70691 2.71974 2.73815 2.74534 2.74711 2.77146 2.80282 2.81234 2.83841 2.88960 2.96545 2.99720 3.07020 3.11812 3.23930 3.40086 3.42621 43.63344 43.70756 43.87326 87.89027 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C C C C H C H C H H H 0.118077 0.113712 -0.160012 -0.123046 0.195781 0.161316 0.069428 -0.268250 -0.350462 0.192663 0.187794 -0.247705 0.175648 0.243453 -0.521141 0.192311 0.191363 0.181400 -0.517934 0.189421 0.183369 0.184597 0.664321 -0.657702 0.207814 0.220036 0.221389 -0.658688 0.208406 0.220267 0.219489 -0.655267 0.220650 0.220307 0.207936 -0.148255 -0.155485 0.161700 -0.196026 0.158750 0.102270 -0.175597 -0.161018 -0.142468 0.165926 -0.143766 0.171755 -0.133782 0.155899 0.155527 0.153827 1.00000 -7.64271248e-01 -7.51340172e-01 2.50940128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9426 -1.9097 0.6378 2.7978 -85.1849 -131.9440 -152.8440 1.0801 -3.8081 1.1644 38.1394 -8.6196 -29.5197 1.0801 -3.8081 1.1644 -278.5009 -1.3477 -6.2389 -16.3883 -27.6061 2.7813 -55.2915 19.9411 -0.6432 10.3870 -6298.4286 -4905.8723 -952.3294 1.7459 100.4686 73.4020 -30.5981 41.9994 -47.2520 -2093.9956 -1344.2441 -1077.2415 22.6958 -67.5834 39.3253 0 -1331.6279893 5.783E-9 4.501E-6 28.3556858,-6.4084895,-21.9471963,0.8030271,-2.8311939,0.8657031 C01 [X(C22H27Au1P1)] -1.5627681 -0.6474993 0.2301349 0.000003189 0.000003703 -0.000000649 -0.000001877 -0.000005467 0.000006652 0.000003226 -0.000002910 -0.000000094 0.000002393 0.000000584 -0.000001834 -0.000000059 -0.000000342 -0.000001570 0.000001716 0.000000355 -0.000001869 0.000000622 -0.000020532 -0.000005040 0.000013854 0.000027305 -0.000002652 0.000003295 -0.000005429 -0.000004108 0.000001582 0.000002039 -0.000000657 0.000000997 0.000003067 -0.000000200 -0.000024635 0.000005712 -0.000007005 0.000004536 0.000002258 -0.000000837 0.000012888 0.000004307 0.000016309 -0.000005553 0.000000516 -0.000000688 -0.000000469 0.000002163 0.000000709 0.000000303 0.000000258 0.000001715 0.000000146 0.000001198 0.000000149 -0.000003039 -0.000000780 -0.000000322 -0.000000182 0.000000324 0.000001796 0.000001176 0.000000225 0.000001190 0.000000275 0.000000712 0.000002128 -0.000000617 0.000000545 0.000000058 -0.000001251 -0.000002074 -0.000000693 -0.000000456 -0.000001920 -0.000000662 -0.000000759 -0.000002021 -0.000000503 -0.000000723 -0.000001442 -0.000000265 0.000000712 -0.000001858 -0.000001498 0.000000395 -0.000002073 -0.000001858 0.000000579 -0.000001374 -0.000001486 -0.000000036 -0.000002221 -0.000001300 0.000000694 -0.000000945 -0.000000986 0.000000276 -0.000000800 -0.000000749 0.000000810 -0.000000662 -0.000001322 0.000000629 -0.000001425 -0.000001104 0.000000954 -0.000008589 -0.000003574 -0.000000021 0.000000529 -0.000000134 0.000001193 -0.000000928 -0.000001721 0.000001272 -0.000000862 -0.000000954 0.000001234 0.000000758 -0.000001183 -0.000006963 0.000002475 0.000002914 -0.000001342 0.000001698 0.000000655 -0.000000928 0.000001322 0.000000684 -0.000000882 0.000000278 0.000001164 -0.000000417 0.000001308 0.000000670 -0.000001472 0.000000121 0.000001858 -0.000001272 -0.000000600 0.000000916 -0.000001417 0.000000188 0.000002309 -0.000000992 0.000001255 0.000001793 -0.000001844 -0.000000379 0.000001640 -0.000001742 0.000000432 0.000002210 492.17571099999986 AuxInfo=1/0/N:15,19,48,44,46,4,37,42,43,39,3,12,8,9,7,14,41,1,2;24,28,32,23;36/E:(1,2)(4,5)(8,9);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,16.3,17.3,18.3,19.3;;/rA:51nC3C3C3C3HHC2C3CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;s8;s41;s41;s42;s42;s43;s43;s44s46;s44;s46;s48;/rC:2.5525,-2.5134,-.8028;1.5122,-1.9138,-.0708;.5904,-2.7148,.6304;1.7106,-4.6975,-.1878;-.1927,-2.2461,1.218;1.7918,-5.7795,-.2315;1.4321,-.4722,-.0789;.7203,.5982,-.0161;3.5407,-1.5759,-1.4669;3.2911,-1.4688,-2.5294;4.549,-2.0049,-1.4264;3.5081,-.2064,-.8144;3.3474,.6458,-1.4676;3.9283,.0564,.467;4.3494,-1.0087,1.438;5.4084,-.8609,1.6886;3.7907,-.9081,2.3766;4.2227,-2.0244,1.0631;4.0526,1.4647,.9748;3.4314,1.6142,1.8652;5.092,1.6397,1.2834;3.7754,2.2101,.228;-3.6675,-.2001,.0784;-4.6164,1.1879,.8109;-5.6877,.9621,.7944;-4.2928,1.345,1.8435;-4.4266,2.1004,.239;-4.16,-1.6806,1.044;-5.2478,-1.8026,1.0221;-3.6846,-2.5677,.6162;-3.8267,-1.5665,2.0793;-4.3943,-.4497,-1.5873;-4.2022,.4334,-2.203;-3.9292,-1.3183,-2.0614;-5.4743,-.6112,-1.5075;-1.3677,.1481,.0455;.6888,-4.1021,.5599;-.023,-4.7185,1.1008;2.6435,-3.903,-.8591;3.4538,-4.3642,-1.4172;.9985,2.0401,-.0676;1.4446,2.632,-1.2608;.8093,2.8412,1.0709;1.7393,3.9962,-1.2982;1.557,2.0225,-2.1524;1.1142,4.2009,1.0288;.4445,2.386,1.9872;1.584,4.7825,-.1535;2.0902,4.4431,-2.2241;.9836,4.8078,1.9201;1.8175,5.8426,-.1843;/R:/0/N:15,19,24,28,32,48,44,46,4,37,39,42,43,3,12,9,7,14,1,41,2,8,36,23/E:(1,2)(3,4,5)(7,8)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,23.2,24.4 Gaussian 09 GINC-KIMIK6005 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492.17571099999986 AuxInfo=1/0/N:15,19,48,44,46,4,37,42,43,39,3,12,8,9,7,14,41,1,2;24,28,32,23;36/E:(1,2)(4,5)(8,9);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2,16.3,17.3,18.3,19.3;;/rA:51nC3C3C3C3HHC2C3CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;s8;s41;s41;s42;s42;s43;s43;s44s46;s44;s46;s48;/rC:2.5525,-2.5134,-.8028;1.5122,-1.9138,-.0708;.5904,-2.7148,.6304;1.7106,-4.6975,-.1878;-.1927,-2.2461,1.218;1.7918,-5.7795,-.2315;1.4321,-.4722,-.0789;.7203,.5982,-.0161;3.5407,-1.5759,-1.4668;3.2911,-1.4688,-2.5294;4.549,-2.0049,-1.4264;3.5081,-.2064,-.8144;3.3474,.6458,-1.4676;3.9283,.0564,.467;4.3494,-1.0087,1.438;5.4084,-.8609,1.6886;3.7907,-.9081,2.3766;4.2227,-2.0244,1.0631;4.0526,1.4647,.9748;3.4314,1.6142,1.8652;5.092,1.6397,1.2834;3.7754,2.2102,.228;-3.6675,-.2001,.0784;-4.6164,1.1879,.8109;-5.6877,.9621,.7944;-4.2928,1.345,1.8435;-4.4266,2.1004,.239;-4.16,-1.6806,1.044;-5.2478,-1.8026,1.0221;-3.6846,-2.5677,.6162;-3.8267,-1.5665,2.0793;-4.3943,-.4497,-1.5873;-4.2022,.4334,-2.203;-3.9292,-1.3183,-2.0614;-5.4743,-.6112,-1.5075;-1.3677,.1481,.0455;.6888,-4.1021,.5599;-.023,-4.7185,1.1008;2.6435,-3.903,-.8591;3.4538,-4.3642,-1.4172;.9985,2.0401,-.0676;1.4446,2.632,-1.2608;.8093,2.8412,1.0709;1.7393,3.9962,-1.2982;1.557,2.0225,-2.1524;1.1142,4.2009,1.0288;.4445,2.386,1.9872;1.584,4.7825,-.1535;2.0902,4.4431,-2.2241;.9836,4.8078,1.9201;1.8175,5.8426,-.1843;/R:/0/N:15,19,24,28,32,48,44,46,4,37,39,42,43,3,12,9,7,14,1,41,2,8,36,23/E:(1,2)(3,4,5)(7,8)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,22.3,23.2,24.4 opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 12 12 12 12 1 1 12 12 12 1 1 12 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 0 0 0 0 1 0 1 0 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "Ph-TS1-2-5exo.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 3 3 4 4 4 7 7 7 8 8 9 9 9 12 12 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 41 41 42 42 43 43 44 44 46 46 48 2 9 39 3 7 5 37 6 37 39 8 12 14 36 41 10 11 12 13 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 42 43 44 45 46 47 48 49 48 50 51 1.4064 1.5154 1.3937 1.4082 1.4438 1.0854 1.3926 1.0859 1.3992 1.3973 1.287 2.2185 2.6093 2.1369 1.4694 1.0967 1.0965 1.5173 1.0857 1.3739 1.5016 1.5022 1.0982 1.097 1.0901 1.0959 1.0983 1.091 1.834 1.8349 1.8344 2.3262 1.095 1.0935 1.0935 1.0949 1.0936 1.0936 1.0935 1.0935 1.0949 1.0858 1.0865 1.4048 1.4049 1.3962 1.0858 1.394 1.0862 1.3974 1.0863 1.3988 1.0862 1.086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 9 1 1 3 2 2 5 6 6 37 2 7 7 36 1 1 1 10 10 11 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 8 8 42 41 41 44 41 41 46 42 42 48 43 43 48 44 44 46 1 1 1 2 2 2 3 3 3 4 4 4 7 8 8 8 9 9 9 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 44 44 44 46 46 46 48 48 48 9 39 39 3 7 7 5 37 37 37 39 39 8 36 41 41 10 11 12 11 12 12 13 14 14 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 42 43 43 44 45 45 46 47 47 48 49 49 48 50 50 46 51 51 116.5321 119.6321 123.8201 120.0595 117.6328 122.3067 119.7494 119.6847 120.5656 120.0107 119.8212 120.157 149.4049 111.5118 135.2107 113.1214 109.6622 109.9649 110.8539 106.455 108.8792 110.9166 116.9374 124.5512 117.14 123.5852 121.3296 115.0359 108.8153 110.2043 113.9543 106.4724 108.4195 108.6945 110.8324 108.8212 112.8358 106.6468 108.604 108.8977 105.1647 105.1088 113.8178 105.1744 113.1752 113.5321 110.125 109.4411 109.4449 109.4748 109.5083 108.8255 110.2447 109.3891 109.4055 109.4893 109.4739 108.8154 109.3767 109.4662 110.1637 108.8219 109.4802 109.5101 120.1712 119.6027 120.2196 120.2639 119.5114 120.219 120.2233 120.3763 119.3977 120.0984 119.5929 120.3086 120.1458 119.3286 120.5121 120.2891 119.535 120.1759 120.3009 119.5943 120.1047 119.7202 120.1388 120.1382 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A89 A90 8 8 36 36 23 23 4 4 -1 -2 183.5212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.045 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 7 7 7 41 41 41 7 7 36 36 1 1 10 10 11 11 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36 8 8 43 43 8 8 42 42 41 41 45 45 41 41 47 47 42 42 49 49 43 43 50 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 46 46 46 46 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 23 23 23 41 41 41 41 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 42 42 42 42 43 43 43 43 44 44 44 44 46 46 46 46 48 48 48 48 48 48 48 48 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 8 4 38 4 38 3 38 3 38 1 40 1 40 36 41 24 28 32 24 28 32 42 43 42 43 13 14 13 14 13 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 44 45 44 45 46 47 46 47 48 49 48 49 48 50 48 50 46 51 46 51 44 51 44 51 -176.8962 3.4461 1.7168 -177.9409 -99.8407 143.4261 20.4117 81.6105 -35.1227 -158.1371 -0.2694 -179.4027 178.2369 -0.8964 178.1719 -2.0576 -2.1869 177.5835 149.8568 -29.7926 0.9501 -179.9736 -179.2813 -0.205 179.2801 0.2095 0.495 -178.5756 -179.6268 -0.4997 -0.8394 178.2877 -4.7034 -179.6935 157.4663 37.2808 -83.5491 -26.7412 -146.9267 92.2433 68.4157 -112.1779 -106.5162 72.8902 -126.1496 67.6412 -5.4322 -171.6414 111.3877 -54.8216 -6.327 170.9895 -172.5108 4.8057 116.7614 -126.8412 -4.3462 -60.7088 55.6886 178.1836 122.2168 -120.8136 0.1706 -60.2504 56.7192 177.7034 -55.6727 64.7171 -176.1062 55.0649 175.4546 -65.3687 179.9013 -59.7089 59.4678 55.5524 176.002 -64.8885 -55.1382 65.3114 -175.5791 -179.6171 -59.1675 59.942 65.2117 -175.6419 -55.1684 175.9423 -64.9113 55.5622 -59.8042 59.3422 179.8157 -178.4427 1.6539 2.1451 -177.7583 178.0005 -0.6746 -2.5882 178.7367 -0.4357 179.5766 179.4671 -0.5207 1.3232 -178.7582 179.9824 -0.099 -0.8483 179.7615 179.1393 -0.2509 0.4043 179.7945 -179.5139 -0.1237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-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. -0.00850 0.00065 0.00100 0.00168 0.00214 0.00234 0.00289 0.00417 0.00545 0.00628 0.01084 0.01349 0.01464 0.01628 0.01687 0.01728 0.01747 0.01809 0.01833 0.01880 0.01971 0.02221 0.02234 0.02352 0.02371 0.02473 0.02507 0.02641 0.02661 0.02706 0.02787 0.02800 0.02824 0.03325 0.03874 0.04020 0.04067 0.04140 0.04197 0.04230 0.04631 0.04686 0.05242 0.05520 0.05637 0.05888 0.06080 0.06128 0.06442 0.06979 0.07136 0.07464 0.08477 0.08720 0.09712 0.10854 0.11107 0.11186 0.11347 0.11445 0.11470 0.11635 0.11699 0.11709 0.12053 0.12156 0.12480 0.12513 0.12535 0.12697 0.12724 0.12743 0.12789 0.12857 0.12940 0.13091 0.13644 0.14137 0.14456 0.14767 0.15070 0.15256 0.15299 0.16014 0.17247 0.18394 0.18739 0.18924 0.19152 0.19194 0.19327 0.19372 0.19950 0.21595 0.21807 0.22044 0.22227 0.24016 0.27398 0.28259 0.29226 0.30459 0.32180 0.32782 0.33113 0.33226 0.33385 0.33467 0.33915 0.33988 0.34195 0.34295 0.34342 0.34352 0.34551 0.34588 0.34617 0.34907 0.35070 0.35102 0.35128 0.35154 0.35713 0.35999 0.36104 0.36243 0.36277 0.36332 0.36347 0.36411 0.36490 0.36531 0.36575 0.39681 0.41655 0.41784 0.42226 0.44767 0.46505 0.46622 0.46890 0.47792 0.51006 0.51162 0.52894 0.73268 1.03043 R12 R13 A13 A15 A14 1 -0.66303 -0.51612 -0.25050 -0.17678 0.17456 D52 D51 D47 D46 D49 Angle between quadratic step and forces= 68.61 degrees. 1 2 0.00023781 0.00000004 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.65765 2.86367 2.63368 2.66107 2.72846 2.05112 2.63167 2.05209 2.64403 2.64048 2.43199 4.19227 4.93080 4.03810 2.77678 2.07243 2.07213 2.86725 2.05166 2.59629 2.83760 2.83879 2.07527 2.07304 2.05990 2.07092 2.07554 2.06166 3.46575 3.46740 3.46648 4.39595 2.06923 2.06639 2.06643 2.06906 2.06665 2.06668 2.06641 2.06640 2.06910 2.05189 2.05327 2.65460 2.65491 2.63846 2.05195 2.63435 2.05266 2.64071 2.05276 2.64338 2.05270 2.05223 2.03387 2.08797 2.16107 2.09543 2.05308 2.13465 2.09002 2.08889 2.10427 2.09458 2.09127 2.09713 2.60761 1.94625 2.35987 1.97434 1.91397 1.91925 1.93477 1.85799 1.90030 1.93586 2.04094 2.17383 2.04448 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2.09738 2.08747 2.09823 2.09900 2.08587 2.09821 2.09830 2.10095 2.08389 2.09611 2.08729 2.09978 2.09694 2.08268 2.10333 2.09944 2.08628 2.09746 2.09965 2.08732 2.09622 2.08951 2.09682 2.09681 3.20315 3.15970 -3.08737 0.06019 0.03000 -3.10563 -1.74244 2.50334 0.35635 1.42449 -0.61291 -2.75990 -0.00473 -3.13119 3.11078 -0.01569 3.10971 -0.03593 -0.03814 3.09941 2.61547 -0.52001 0.01658 -3.14112 -3.12909 -0.00361 3.12905 0.00366 0.00866 -3.11673 -3.13508 -0.00872 -0.01465 3.11171 -0.08228 -3.13652 2.74811 0.65056 -1.45839 -0.46678 -2.56434 1.60990 1.19426 -1.95766 -1.85896 1.27231 -2.20194 1.18054 -0.09502 -2.99572 1.94386 -0.95684 -0.11065 2.98423 -3.01090 0.08397 2.03822 -2.21347 -0.07553 -1.05934 0.97217 3.11011 2.13317 -2.10851 0.00304 -1.05137 0.99013 3.10169 -0.97168 1.12951 -3.07365 0.96104 3.06224 -1.14092 3.13989 -1.04210 1.03793 0.96959 3.07182 -1.13251 -0.96233 1.13991 -3.06442 -3.13494 -1.03271 1.04615 1.13812 -3.06556 -0.96291 3.07073 -1.13295 0.96971 -1.04381 1.03570 3.13835 -3.11438 0.02888 0.03744 -3.10249 3.10667 -0.01180 -0.04516 3.11955 -0.00761 3.13420 3.13230 -0.00908 0.02308 -3.11992 3.14128 -0.00173 -0.01480 3.13743 3.12657 -0.00438 0.00706 3.13801 -3.13311 -0.00216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001042 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.033042e-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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 2 2 3 3 4 4 4 7 7 7 8 8 9 9 9 12 12 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 41 41 42 42 43 43 44 44 46 46 48 2 9 39 3 7 5 37 6 37 39 8 12 14 36 41 10 11 12 13 14 15 19 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 42 43 44 45 46 47 48 49 48 50 51 1.4064 1.5154 1.3937 1.4082 1.4438 1.0854 1.3926 1.0859 1.3992 1.3973 1.287 2.2185 2.6093 2.1369 1.4694 1.0967 1.0965 1.5173 1.0857 1.3739 1.5016 1.5022 1.0982 1.097 1.0901 1.0959 1.0983 1.091 1.834 1.8349 1.8344 2.3262 1.095 1.0935 1.0935 1.0949 1.0936 1.0936 1.0935 1.0935 1.0949 1.0858 1.0865 1.4048 1.4049 1.3962 1.0858 1.394 1.0862 1.3974 1.0863 1.3988 1.0862 1.086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 2 2 9 1 1 3 2 2 5 6 6 37 2 7 7 36 1 1 1 10 10 11 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 8 8 42 41 41 44 41 41 46 42 42 48 43 43 48 44 44 46 1 1 1 2 2 2 3 3 3 4 4 4 7 8 8 8 9 9 9 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 44 44 44 46 46 46 48 48 48 9 39 39 3 7 7 5 37 37 37 39 39 8 36 41 41 10 11 12 11 12 12 13 14 14 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 42 43 43 44 45 45 46 47 47 48 49 49 48 50 50 46 51 51 116.5321 119.6321 123.8201 120.0595 117.6328 122.3067 119.7494 119.6847 120.5656 120.0107 119.8212 120.157 149.4049 111.5118 135.2107 113.1214 109.6622 109.9649 110.8539 106.455 108.8792 110.9166 116.9374 124.5512 117.14 123.5852 121.3296 115.0359 108.8153 110.2043 113.9543 106.4724 108.4195 108.6945 110.8324 108.8212 112.8358 106.6468 108.604 108.8977 105.1647 105.1088 113.8178 105.1744 113.1752 113.5321 110.125 109.4411 109.4449 109.4748 109.5083 108.8255 110.2447 109.3891 109.4055 109.4893 109.4739 108.8154 109.3767 109.4662 110.1637 108.8219 109.4802 109.5101 120.1712 119.6027 120.2196 120.2639 119.5114 120.219 120.2233 120.3763 119.3977 120.0984 119.5929 120.3086 120.1458 119.3286 120.5121 120.2891 119.535 120.1759 120.3009 119.5943 120.1047 119.7202 120.1388 120.1382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A89 8 36 23 4 -1 183.5212 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 7 7 7 41 41 41 7 7 36 36 1 1 10 10 11 11 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36 8 8 43 43 8 8 42 42 41 41 45 45 41 41 47 47 42 42 49 49 43 43 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 41 41 42 42 42 42 43 43 43 43 44 44 44 44 46 46 46 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 23 23 23 41 41 41 41 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 42 42 42 42 43 43 43 43 44 44 44 44 46 46 46 46 48 48 48 48 48 48 48 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 8 4 38 4 38 3 38 3 38 1 40 1 40 36 41 24 28 32 24 28 32 42 43 42 43 13 14 13 14 13 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 44 45 44 45 46 47 46 47 48 49 48 49 48 50 48 50 46 51 46 51 44 51 44 -176.8962 3.4461 1.7168 -177.9409 -99.8407 143.4261 20.4117 81.6105 -35.1227 -158.1371 -0.2694 -179.4027 178.2369 -0.8964 178.1719 -2.0576 -2.1869 177.5835 149.8568 -29.7926 0.9501 -179.9736 -179.2813 -0.205 179.2801 0.2095 0.495 -178.5756 -179.6268 -0.4997 -0.8394 178.2877 -4.7034 -179.6935 157.4663 37.2808 -83.5491 -26.7412 -146.9267 92.2433 68.4157 -112.1779 -106.5162 72.8902 -126.1496 67.6412 -5.4322 -171.6414 111.3877 -54.8216 -6.327 170.9895 -172.5108 4.8057 116.7614 -126.8412 -4.3462 -60.7088 55.6886 178.1836 122.2168 -120.8136 0.1706 -60.2504 56.7192 177.7034 -55.6727 64.7171 -176.1062 55.0649 175.4546 -65.3687 179.9013 -59.7089 59.4678 55.5524 176.002 -64.8885 -55.1382 65.3114 -175.5791 -179.6171 -59.1675 59.942 65.2117 -175.6419 -55.1684 175.9423 -64.9113 55.5622 -59.8042 59.3422 179.8157 -178.4427 1.6539 2.1451 -177.7583 178.0005 -0.6746 -2.5882 178.7367 -0.4357 179.5766 179.4671 -0.5207 1.3232 -178.7582 179.9824 -0.099 -0.8483 179.7615 179.1393 -0.2509 0.4043 179.7945 -179.5139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0608229616 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.2114944 0.1470740 0.0960908 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= 435 435 435 435 435 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 1 1 -1331.62798930795 -1331.62798931 1 1.234994395676e+03 -7.762090916385e+03 2.840536474634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=3805695384. IVT= 616236 IEndB= 616236 NGot= 5502926848 MDV= 1740700397 LenX= 1740700397 LenY= 1740504591 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= 86736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 5502925918 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=3805094907. 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= 86736 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 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 3.07D-14 1.00D-09 XBig12= 4.88D+02 8.80D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 3.07D-14 1.00D-09 XBig12= 6.24D+01 1.33D+00. 153 vectors produced by pass 2 Test12= 3.07D-14 1.00D-09 XBig12= 6.12D-01 8.67D-02. 153 vectors produced by pass 3 Test12= 3.07D-14 1.00D-09 XBig12= 1.89D-03 3.65D-03. 153 vectors produced by pass 4 Test12= 3.07D-14 1.00D-09 XBig12= 2.18D-06 1.18D-04. 112 vectors produced by pass 5 Test12= 3.07D-14 1.00D-09 XBig12= 2.16D-09 3.71D-06. 9 vectors produced by pass 6 Test12= 3.07D-14 1.00D-09 XBig12= 1.67D-12 1.31D-07. 3 vectors produced by pass 7 Test12= 3.07D-14 1.00D-09 XBig12= 1.94D-15 3.31D-09. 1 vectors produced by pass 8 Test12= 3.07D-14 1.00D-09 XBig12= 1.17D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 890 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 414.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 455.008 -5.518 490.939 -26.884 7.595 297.583 517.382 -8.109 560.659 -47.813 9.110 388.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12226.100S Tue Oct 4 16:38:17 2022 -10.22628 -10.22289 -10.22213 -10.21432 -10.21091 -10.20882 -10.20606 -10.20576 -10.20466 -10.20422 -10.20415 -10.20412 -10.20309 -10.20220 -10.20161 -10.19995 -10.19567 -10.19212 -6.61493 -4.77635 -4.77633 -4.77448 -4.17939 -2.36846 -2.34706 -2.34677 -0.89928 -0.87716 -0.85351 -0.82145 -0.80283 -0.80132 -0.78237 -0.76251 -0.74525 -0.73851 -0.72362 -0.72328 -0.71781 -0.67824 -0.65124 -0.62568 -0.62228 -0.60797 -0.58161 -0.56427 -0.54726 -0.53790 -0.50331 -0.49557 -0.49335 -0.48677 -0.47829 -0.46881 -0.46648 -0.45844 -0.45826 -0.45480 -0.45312 -0.44809 -0.43730 -0.43375 -0.43219 -0.43189 -0.43158 -0.42517 -0.41747 -0.40917 -0.40136 -0.39917 -0.38789 -0.38479 -0.37911 -0.37709 -0.37602 -0.37065 -0.36550 -0.36419 -0.35841 -0.34966 -0.34174 -0.33342 -0.32189 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