Gaussian 09 GINC-KIMIK6007 ACATAFFO opt freq EM64L-G09RevD.01 28-Mar-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt=(modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm # scf(maxcyc=100) gfinput gfprint 500.01551099999995 1 1 AuxInfo=1/0/N:15,19,4,37,39,3,12,9,7,8,14,1,2,41;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.3,12.3,13.3;;/rA:41nC3C3C3C3HHC3C2CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBr/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;s7s23;s3s4;s37;s1s4;s39;s8;/rC:2.8761,.4888,.2564;1.7702,-.319,-.1067;1.9433,-1.6761,-.4455;4.3445,-1.4637,-.0604;1.0865,-2.2968,-.7257;5.3418,-1.9027,-.0354;.4269,.2734,-.1017;-.0016,1.511,-.1644;2.678,1.9463,.6043;2.2365,2.0395,1.6163;3.66,2.4492,.6452;1.8085,2.6543,-.4198;1.9424,2.3148,-1.4577;1.2618,3.917,-.2524;1.1921,4.6166,1.0707;.1668,4.9913,1.2511;1.8502,5.5076,1.0465;1.4975,3.9875,1.9196;.6611,4.6483,-1.415;1.156,5.6315,-1.5364;-.4088,4.8596,-1.2208;.7438,4.0884,-2.36;-3.1516,-2.3256,.1941;-4.1084,-2.1647,1.758;-4.9574,-2.8697,1.755;-4.4843,-1.1328,1.8508;-3.4484,-2.3832,2.613;-4.3814,-2.0629,-1.1499;-5.2219,-2.7697,-1.0395;-3.8923,-2.2188,-2.125;-4.7578,-1.0283,-1.1006;-2.6947,-4.1044,.0891;-2.0168,-4.3553,.9209;-2.174,-4.2901,-.8643;-3.5998,-4.7329,.1464;-1.325,-.9155,.0531;3.2294,-2.2424,-.4312;3.379,-3.2496,-.7599;4.1586,-.1084,.2837;5.0407,.4251,.5704;-1.5435,2.569,-.1659;/R:/0/N:15,19,24,28,32,4,37,39,3,12,9,8,14,1,2,7,36,41,23/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,15.3,16.3,17.2,19.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-170617.inp" -scrdir="/scratch/" nproc=20 Mem=40000MB Chk=AC01-Br-TS1-3-6endo #p SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt=(modredundant) 1/14=-1,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,24=110,25=1,30=1,70=2201,71=1,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=100,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=100,38=5,53=9/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq B F 8 12 B F 8 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 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 79 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 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 78.9183361 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 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 4 7 7 8 8 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 2 9 39 3 7 5 37 6 37 39 8 36 12 14 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 1.4168 1.5115 1.415 1.4094 1.4681 1.0945 1.4053 1.0899 1.4098 1.4106 1.3112 2.1229 2.1561 2.719 1.87 1.108 1.1041 1.5185 1.1002 1.3861 1.4983 1.4991 1.1064 1.108 1.0999 1.1074 1.1076 1.1015 1.8404 1.8406 1.8395 2.3119 1.1036 1.1021 1.102 1.1037 1.102 1.1021 1.1021 1.1021 1.1034 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 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 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 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 9 39 39 3 7 7 5 37 37 37 39 39 8 36 36 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 40 120.4264 118.1548 121.4188 120.9764 118.901 120.1129 120.7633 119.8668 119.3693 120.4825 120.1367 119.3805 132.8199 121.9644 105.2112 143.4682 110.0923 109.3385 111.6779 106.3912 110.4053 108.7799 115.0047 124.6873 116.2947 123.391 120.5878 115.9983 110.1987 109.182 113.679 106.358 108.9781 108.1678 109.8193 110.1279 112.7809 106.3533 108.8874 108.6564 105.1075 105.2017 114.1566 105.2064 113.3461 112.9612 109.9864 109.3135 109.2999 109.6332 109.647 108.9412 110.1462 109.2307 109.2465 109.624 109.6696 108.9017 109.2611 109.2501 110.1286 108.9034 109.6126 109.6634 120.2636 120.278 119.3487 121.3467 122.8189 115.8323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 7 7 36 36 23 23 5 5 -1 -2 176.4426 estimate D2E/DX2|estimate D2E/DX2 179.7028 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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 36 2 2 2 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 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 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 23 23 23 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 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 36 8 36 4 38 4 38 3 38 3 38 1 40 1 40 41 41 24 28 32 24 28 32 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 35 179.3993 -1.733 -0.6679 178.1998 75.4881 -167.9718 -47.5306 -104.4425 12.0976 132.5388 1.0153 -178.4337 -179.0526 1.4984 -179.9825 -0.2937 1.1634 -179.1477 21.0497 -158.0544 -160.0726 20.8234 0.9352 -175.2324 -179.3715 4.4608 179.1928 -4.6041 -0.5944 175.6087 179.8155 -0.6989 -0.3965 179.089 -179.1864 0.0259 112.5645 -125.8003 -7.0167 -67.1297 54.5055 173.2891 -35.3689 168.1026 -158.2093 45.2622 85.3985 -71.13 -14.5923 167.2169 -170.8501 10.9591 -129.9999 113.5305 -7.3359 48.2674 -68.2022 170.9313 -123.4806 119.7216 -1.8419 58.1999 -58.5978 179.8386 55.5006 -64.918 175.9277 -55.2864 -175.705 65.1407 -179.6833 59.8982 -59.2562 -55.4064 -175.8607 65.114 55.3772 -65.0771 175.8976 179.2694 58.8151 -60.2102 -64.7814 176.1711 55.667 -175.4976 65.4549 -55.0492 60.3663 -58.6812 -179.1853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 216 246 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 25 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00221 0.00280 0.00498 0.00631 0.00640 0.00791 0.00979 0.01252 0.01414 0.01525 0.01768 0.01912 0.01935 0.01951 0.01957 0.01995 0.02010 0.02097 0.02306 0.03430 0.03850 0.04085 0.04331 0.05884 0.05891 0.05901 0.05940 0.05982 0.05998 0.06472 0.06592 0.06736 0.06825 0.06948 0.07515 0.07577 0.08078 0.08236 0.09564 0.09818 0.12566 0.12999 0.13558 0.15009 0.15301 0.15897 0.15934 0.15952 0.15989 0.15999 0.16000 0.16000 0.16003 0.16004 0.16011 0.16017 0.16025 0.16044 0.16074 0.16129 0.16175 0.16198 0.16282 0.16746 0.19784 0.20675 0.21007 0.22042 0.22714 0.22798 0.23187 0.23266 0.23275 0.23795 0.24834 0.25365 0.26440 0.27164 0.30912 0.31233 0.32463 0.32756 0.32803 0.32914 0.32953 0.32977 0.33139 0.33280 0.33292 0.33312 0.33356 0.33453 0.33455 0.33458 0.33462 0.33508 0.33540 0.33642 0.33760 0.34150 0.34618 0.34857 0.35853 0.37210 0.37292 0.38923 0.40246 0.42877 0.43795 0.44454 0.47138 0.50760 0.65401 0.68297 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -1.69819801e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.67048 2.85132 2.63959 2.65909 2.77719 2.05286 2.63172 2.05240 2.63991 2.63847 2.46491 4.05941 4.07450 5.13810 3.51289 2.07269 2.07220 2.86514 2.05961 2.61252 2.82028 2.82432 2.07462 2.07583 2.05992 2.07780 2.07188 2.06433 3.46679 3.46637 3.46593 4.39624 2.06922 2.06648 2.06639 2.06918 2.06638 2.06640 2.06632 2.06646 2.06886 2.05211 2.05408 2.08859 2.08156 2.11294 2.08116 2.09585 2.10609 2.08056 2.10887 2.09373 2.09938 2.09237 2.09142 2.26761 2.07785 1.93730 2.41523 1.91943 1.91546 1.93482 1.86445 1.92747 1.90081 2.00566 2.17923 2.02462 2.15690 2.09678 2.02943 1.91206 1.90460 1.98760 1.85446 1.90257 1.89783 1.89746 1.93446 1.96632 1.85743 1.89519 1.90934 1.83436 1.83493 1.99086 1.83419 1.98198 1.97228 1.91986 1.91162 1.91054 1.91040 1.91148 1.89979 1.92096 1.90930 1.91148 1.91095 1.91153 1.89945 1.90978 1.90958 1.92328 1.89980 1.91069 1.91052 2.09070 2.09154 2.10095 2.11255 2.07922 2.09141 3.07733 3.11626 3.11799 -0.03733 -0.00996 3.11790 1.26493 -2.97204 -0.87160 -1.89055 0.15567 2.25610 0.00552 -3.13969 -3.12223 0.01573 -3.13214 0.00225 0.02327 -3.12553 0.42312 -2.68380 -2.73240 0.44386 0.01005 -3.13461 -3.13881 -0.00028 3.13321 -0.00530 -0.01453 3.13014 -3.14094 0.00430 0.00678 -3.13117 -3.07343 0.03570 1.91130 -2.24501 -0.16768 -1.20234 0.92454 3.00187 -0.61336 2.94920 -2.74521 0.81735 1.49577 -1.22486 -0.27733 2.87801 -2.99390 0.16145 -2.13733 2.12222 -0.00173 0.99099 -1.03264 3.12660 -1.98027 2.26721 0.12123 1.17410 -0.86160 -3.00758 0.96139 -1.13904 3.06247 -0.96948 -3.06991 1.13160 -3.13970 1.04305 -1.03863 -0.95376 -3.05409 1.14866 0.97764 -1.12269 3.08006 -3.14141 1.04145 -1.03899 -1.13011 3.07306 0.97164 -3.06111 1.14207 -0.95935 1.05180 -1.02821 -3.12963 -0.00047 0.00033 0.00002 -0.00006 -0.00076 0.00000 -0.00002 0.00000 0.00004 0.00006 -0.00041 0.00001 -0.00660 -0.00135 0.00000 0.00000 0.00000 0.00041 0.00000 0.00069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00014 0.00003 0.00034 -0.00095 0.00062 0.00008 -0.00016 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0.00004 0.00000 0.00003 0.00005 -0.00001 0.00001 0.00036 0.00037 0.00034 0.00035 0.00036 0.00033 0.00046 0.00044 0.00041 0.00048 0.00046 0.00043 0.00003 0.00003 0.00004 0.00002 0.00002 0.00003 0.00004 0.00004 0.00005 0.00003 0.00003 0.00003 0.00005 0.00006 0.00005 0.00007 0.00007 0.00007 0.00005 0.00005 0.00006 0.00004 0.00004 0.00004 0.00000 0.00000 0.00001 2.67048 2.85132 2.63959 2.65910 2.77716 2.05286 2.63171 2.05240 2.63992 2.63846 2.46489 4.05951 4.07450 5.13810 3.51288 2.07269 2.07221 2.86514 2.05961 2.61251 2.82028 2.82433 2.07462 2.07583 2.05992 2.07781 2.07187 2.06433 3.46679 3.46637 3.46592 4.39619 2.06922 2.06648 2.06640 2.06918 2.06638 2.06640 2.06633 2.06646 2.06886 2.05210 2.05407 2.08860 2.08157 2.11293 2.08116 2.09583 2.10612 2.08057 2.10887 2.09372 2.09938 2.09238 2.09141 2.26767 2.07786 1.93724 2.41527 1.91941 1.91545 1.93482 1.86445 1.92747 1.90082 2.00566 2.17924 2.02462 2.15691 2.09678 2.02942 1.91204 1.90462 1.98760 1.85445 1.90256 1.89784 1.89744 1.93448 1.96632 1.85744 1.89517 1.90935 1.83437 1.83495 1.99081 1.83419 1.98200 1.97228 1.91988 1.91161 1.91053 1.91040 1.91148 1.89979 1.92096 1.90930 1.91148 1.91095 1.91153 1.89945 1.90978 1.90958 1.92328 1.89980 1.91069 1.91052 2.09070 2.09153 2.10094 2.11255 2.07922 2.09141 3.07733 3.11627 3.11803 -0.03731 -0.00995 3.11790 1.26496 -2.97202 -0.87157 -1.89050 0.15570 2.25615 0.00552 -3.13969 -3.12226 0.01571 -3.13214 0.00225 0.02329 -3.12552 0.42303 -2.68402 -2.73250 0.44362 0.01004 -3.13461 -3.13882 -0.00028 3.13322 -0.00531 -0.01452 3.13015 -3.14094 0.00430 0.00677 -3.13118 -3.07315 0.03610 1.91138 -2.24493 -0.16759 -1.20236 0.92451 3.00185 -0.61332 2.94920 -2.74516 0.81736 1.49581 -1.22485 -0.27730 2.87806 -2.99390 0.16146 -2.13697 2.12259 -0.00138 0.99134 -1.03228 3.12693 -1.97981 2.26765 0.12164 1.17458 -0.86115 -3.00715 0.96142 -1.13900 3.06251 -0.96945 -3.06988 1.13163 -3.13966 1.04309 -1.03858 -0.95373 -3.05406 1.14869 0.97769 -1.12263 3.08012 -3.14134 1.04152 -1.03892 -1.13006 3.07311 0.97170 -3.06107 1.14211 -0.95931 1.05181 -1.02820 -3.12962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001509 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.949593e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 4 7 7 8 8 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 2 9 39 3 7 5 37 6 37 39 8 36 12 14 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 1.4132 1.5089 1.3968 1.4071 1.4696 1.0863 1.3926 1.0861 1.397 1.3962 1.3044 2.1481 2.1561 2.719 1.8589 1.0968 1.0966 1.5162 1.0899 1.3825 1.4924 1.4946 1.0978 1.0985 1.0901 1.0995 1.0964 1.0924 1.8345 1.8343 1.8341 2.3264 1.095 1.0935 1.0935 1.095 1.0935 1.0935 1.0935 1.0935 1.0948 1.0859 1.087 -DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0066|-DE/DX = -0.0014|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 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 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 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 9 39 39 3 7 7 5 37 37 37 39 39 8 36 36 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 40 119.6677 119.2649 121.0627 119.2418 120.0832 120.6702 119.2074 120.8294 119.962 120.2858 119.8839 119.8294 129.9244 119.0519 110.999 138.3827 109.975 109.7478 110.8568 106.8253 110.4358 108.9081 114.9158 124.8606 116.0021 123.5811 120.1368 116.2778 109.5528 109.1257 113.8809 106.2526 109.0091 108.7378 108.7163 110.8362 112.6617 106.4228 108.5865 109.397 105.1012 105.134 114.0677 105.0915 113.5588 113.0035 110.0001 109.5279 109.4658 109.4577 109.5197 108.85 110.0632 109.3947 109.5195 109.4894 109.5228 108.8307 109.4223 109.411 110.1956 108.8507 109.4745 109.4648 119.7882 119.8362 120.3753 121.0403 119.1306 119.8288 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.001|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0011|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0005|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 7 36 23 5 -1 176.318 -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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 36 2 2 2 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 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 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 23 23 23 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 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 36 8 36 4 38 4 38 3 38 3 38 1 40 1 40 41 41 24 28 32 24 28 32 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 34 178.6479 -2.1389 -0.5708 178.6425 72.4753 -170.2852 -49.9393 -108.3205 8.9191 129.265 0.3165 -179.8911 -178.8909 0.9015 -179.4581 0.1289 1.3334 -179.0796 24.243 -153.7705 -156.5552 25.4313 0.5757 -179.5999 -179.8403 -0.0159 179.5196 -0.3039 -0.8326 179.3439 -179.9625 0.2466 0.3883 -179.4027 -176.0943 2.0456 109.5092 -128.6295 -9.6075 -68.8888 52.9725 171.9944 -35.1427 168.977 -157.2887 46.8309 85.7013 -70.179 -15.8901 164.898 -171.5376 9.2505 -122.4602 121.5944 -0.099 56.7796 -59.1658 179.1408 -113.4613 129.9014 6.946 67.2709 -49.3663 -172.3218 55.0836 -65.262 175.4665 -55.547 -175.8926 64.8358 -179.8918 59.7626 -59.5089 -54.6465 -174.9865 65.8135 56.0147 -64.3253 176.4747 -179.9896 59.6704 -59.5296 -64.7508 176.0735 55.671 -175.3884 65.4358 -54.9667 60.2639 -58.9118 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 2 3 4 7 8 9 12 14 15 19 24 28 32 37 39 5 6 10 11 13 16 17 18 20 21 22 25 26 27 29 30 31 33 34 35 38 40 23 6-31G* 41 LANL2DZ D 1 1.0 4.2800000000e-01 1.0000000000e+00 36 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 15 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 35 7 F and up 1 2 2 2 213.6143969 41.0585380 8.7086530 2.6074661 -28.00000000 -134.92688520 -41.92719130 -5.93364200 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 54.1980682 32.9053558 13.6744890 3.0341152 3.00000000 27.34306420 118.80288470 43.43548760 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.2563340 26.0095593 28.2012995 9.4341061 2.5321764 5.00000000 25.05042520 92.61574630 95.82490160 26.26849830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 87.6328721 61.7373377 32.4385104 8.7537199 1.6633189 3.00000000 22.55335570 178.12419880 76.99241620 9.48182700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 41 41 41 1.00e+00 60 F Grimme-D3 -0.0497105559 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 0 500.01551099999995 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5.901187 8.338334 8.345076 9.406825 7.898966 7.709482 8.464900 9.234367 8.966404 10.273075 9.300821 8.648085 9.730588 8.487600 8.169909 2.427467 3.872779 4.050626 4.153165 4.739971 1.093481 1.787057 0.000000 7.937789 6.655010 6.745770 9.130562 5.943780 10.137269 5.484597 5.648357 8.270316 8.091017 9.362541 7.772748 7.789064 8.094679 8.633681 8.180873 9.674387 8.715668 8.282288 9.374276 7.929662 7.992626 2.429173 3.142178 3.394944 2.973937 4.155873 1.093494 1.787436 1.778571 0.000000 7.152569 5.820407 5.213749 7.377223 4.259535 8.164737 5.411023 6.347214 8.067018 7.918613 9.081918 8.207837 8.191939 9.055691 9.635137 9.553950 10.719328 9.346412 9.711263 10.771514 9.755334 9.381145 1.834089 2.913134 3.058905 3.874720 3.133008 2.912130 3.062693 3.126092 3.874131 0.000000 6.811969 5.573342 4.912081 6.878232 4.073632 7.607690 5.355165 6.393407 7.784710 7.580734 8.752087 8.125750 8.183023 9.040522 9.539445 9.532018 10.614199 9.134896 9.844540 10.874513 9.958283 9.579858 2.427609 3.131466 3.386750 4.145793 2.957376 3.872740 4.059193 4.142357 4.741524 1.093452 0.000000 6.999353 5.631189 4.861810 7.039588 3.818725 7.794945 5.345542 6.338481 8.020140 8.021061 9.011035 8.096022 7.937493 9.021954 9.755607 9.746138 10.817102 9.529976 9.595004 10.639088 9.711393 9.152253 2.427503 3.873980 4.059283 4.742243 4.146069 3.136533 3.400827 2.956438 4.147691 1.093521 1.778792 0.000000 8.240159 6.911132 6.299990 8.434957 5.335145 9.192212 6.454013 7.330352 9.129257 8.942942 10.151276 9.246779 9.239683 10.045121 10.586668 10.442239 11.678077 10.304616 10.663169 11.736497 10.645164 10.336081 2.439027 3.062852 2.804607 4.062911 3.392012 3.055688 2.802092 3.374587 4.059738 1.094794 1.786732 1.786682 0.000000 4.417794 3.136941 3.364893 5.633551 2.846888 6.667545 2.148147 2.885155 4.955731 4.819211 6.039369 4.864775 4.976400 5.597545 6.201864 6.141945 7.281100 6.024017 6.281453 7.339525 6.342159 6.063856 2.326389 3.501237 4.462471 3.644768 3.641489 3.491142 4.455359 3.629023 3.629689 3.480058 3.620871 3.608279 4.447828 0.000000 2.811406 2.434755 1.392646 1.396980 2.151906 2.159039 3.780274 4.922340 4.320054 4.816664 4.804269 5.047388 4.779344 6.416944 7.277245 7.910004 8.045920 6.876100 7.344860 8.025232 8.061647 6.968133 6.326643 7.545538 8.373292 8.021094 7.214661 7.589556 8.414975 7.290069 8.057141 6.116971 5.678081 5.702571 7.164742 4.714261 0.000000 3.897307 3.415795 2.150237 2.159859 2.475459 2.493823 4.648728 5.846029 5.405882 5.884227 5.870118 6.093146 5.757983 7.462017 8.349426 8.958251 9.126313 7.951570 8.332119 9.023709 9.035738 7.888833 6.539338 7.818926 8.545344 8.413833 7.495928 7.764243 8.501914 7.402305 8.356170 6.026912 5.568007 5.509939 7.010530 5.241907 1.085928 0.000000 1.396810 2.424453 2.783403 1.396216 3.869718 2.154083 3.771484 4.442851 2.530343 3.170461 2.611000 3.640651 3.636892 4.937193 5.614452 6.457253 6.191820 5.136873 6.057386 6.520597 6.905866 5.934009 7.566150 8.526115 9.506335 8.745926 8.122635 8.858823 9.795586 8.685454 9.070338 7.819555 7.366080 7.591434 8.903020 5.504619 2.416898 3.403957 0.000000 2.147277 3.407315 3.870371 2.154231 4.956683 2.478024 4.642282 5.124197 2.726202 3.355368 2.351204 3.927448 4.011127 5.084003 5.624342 6.572223 6.031241 5.109010 6.228836 6.523380 7.138609 6.210421 8.573634 9.449423 10.449609 9.619989 9.003670 9.877425 10.824045 9.725537 10.042312 8.867320 8.381515 8.667115 9.946943 6.475320 3.401399 4.302157 1.086971 0.000000 4.872238 4.335991 5.444485 7.071167 5.481005 8.141397 2.963533 1.858941 4.320814 4.139600 5.258466 3.414685 3.819162 3.193511 3.624647 3.177570 4.610951 3.971114 3.478777 4.536006 3.116566 3.630395 5.296506 5.871342 6.857355 5.317944 6.121725 5.685085 6.702673 5.835885 5.101582 6.876227 7.105248 7.006851 7.705044 3.549089 6.719786 7.590555 6.266094 6.872969 0.000000 0.2854784 0.1512752 0.1053048 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= 351 351 351 351 351 MxSgAt= 41 MxSgA2= 41. 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= 351 351 351 351 351 MxSgAt= 41 MxSgA2= 41. 1 -1.75073598e+00 6.60020334e-01 8.02558600e-02 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 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 35 0.013957426 -0.010505432 -0.000523874 -0.004029239 0.004210165 0.001328975 0.011933431 -0.004329884 0.000378562 -0.015739452 0.005320127 0.000316955 0.003506594 0.005279205 0.001221341 -0.002704766 0.001568344 -0.000503152 -0.009650951 0.013336102 0.000109376 0.012054584 -0.000349917 -0.002141485 0.001348929 0.001788028 0.004260667 0.002306017 -0.001306267 -0.006225673 -0.004184054 -0.002211330 -0.000178527 -0.003954683 0.001566123 -0.004507528 -0.000447034 0.002666718 0.006311964 0.002954543 -0.002687258 -0.000180409 -0.000838626 0.001512920 0.003763414 0.005570406 -0.002004554 -0.001026199 -0.003255198 -0.004658255 -0.000404499 -0.001699230 0.003583333 -0.004739262 -0.000449567 0.003286257 -0.003853398 -0.001820873 -0.005233878 0.000963496 0.008043039 0.000655308 -0.001761752 -0.000317639 0.002811863 0.004994991 -0.004597377 -0.003706912 0.000329544 -0.001420759 0.000105029 0.002260392 0.004266582 0.003747905 0.000304351 0.001726605 -0.005317233 -0.000250605 -0.003581548 0.001103529 -0.004142525 -0.001825036 0.000230665 -0.001950682 0.004186377 0.003773610 -0.000795087 -0.002754507 0.000798623 0.004813434 0.001678318 -0.005316794 -0.000453948 0.000516503 -0.002752875 -0.000136599 -0.003487279 0.000993942 -0.004237941 -0.002700854 0.000655765 0.004841062 0.004854803 0.002934516 -0.000332357 -0.000960647 -0.003497476 0.000560166 0.000451133 0.019038504 0.000969171 -0.000478594 -0.012128839 -0.000668707 -0.013892815 -0.016462158 -0.005431464 0.005463358 0.013485517 0.003614578 -0.000027918 -0.011983034 0.003103235 0.019038504 0.005307517 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1113.11509297222 -1113.11509328344 -0.000000311220 -1113.11509328715 -0.000000003708 -1113.11509328733 -0.000000000180 -1113.11509328755 -0.000000000218 -1113.11509328760 -0.000000000048 -1113.11509329 6 1.009075062855e+03 -5.837952499047e+03 2.068779318645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1606898380. IVT= 401572 IEndB= 401572 NGot= 5242880000 MDV= 3658731089 LenX= 3658731089 LenY= 3658603912 Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT29146S 2022-03-28T14:17:56.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H Br 0.130199 0.102392 -0.186656 -0.119614 0.193376 0.159780 -0.125141 -0.063739 -0.371846 0.192698 0.192822 -0.210146 0.199252 0.225657 -0.518286 0.193212 0.204907 0.187583 -0.512582 0.198714 0.194413 0.187240 0.669030 -0.653472 0.206482 0.218215 0.219335 -0.652888 0.206439 0.219066 0.218325 -0.654967 0.219574 0.218975 0.206554 -0.098655 -0.155188 0.155863 -0.212254 0.153901 0.061428 1.00000 -10.22461 -10.21715 -10.21327 -10.20535 -10.20506 -10.20435 -10.20429 -10.20420 -10.20417 -10.20307 -10.20155 -10.20069 -6.61503 -4.77643 -4.77643 -4.77459 -4.17860 -2.36755 -2.34644 -2.34591 -0.89408 -0.86750 -0.85087 -0.80990 -0.80285 -0.79038 -0.74621 -0.73949 -0.73078 -0.72339 -0.72335 -0.67784 -0.62780 -0.61163 -0.58143 -0.56240 -0.54914 -0.51384 -0.50175 -0.49633 -0.47722 -0.47587 -0.47281 -0.46228 -0.45838 -0.45820 -0.44722 -0.43368 -0.43180 -0.43168 -0.42798 -0.42539 -0.41840 -0.41739 -0.40714 -0.40494 -0.39398 -0.38547 -0.38035 -0.37615 -0.37397 -0.36730 -0.36299 -0.35870 -0.33974 -0.33352 -0.32343 -0.32045 -0.31351 -0.29965 -0.28052 -0.27274 -0.26273 -0.24647 -0.13022 -0.06034 -0.03287 -0.02558 -0.02512 -0.01566 -0.01470 0.00241 0.02350 0.03272 0.04828 0.05211 0.05876 0.08568 0.08838 0.08934 0.09314 0.09496 0.10203 0.10763 0.11200 0.11534 0.12235 0.13042 0.13644 0.13716 0.13825 0.14507 0.15194 0.15483 0.15951 0.16346 0.16631 0.16695 0.17030 0.17979 0.18429 0.18822 0.19042 0.19854 0.19989 0.20729 0.22296 0.22486 0.23787 0.24658 0.24962 0.26280 0.27062 0.28943 0.31050 0.31792 0.32686 0.34425 0.35252 0.36287 0.38653 0.39030 0.39303 0.39770 0.43949 0.44945 0.45354 0.46134 0.47122 0.47269 0.48473 0.49184 0.49236 0.51174 0.51401 0.53367 0.54855 0.55161 0.55718 0.56069 0.56266 0.56833 0.58912 0.59064 0.59685 0.60640 0.61395 0.61509 0.61943 0.62146 0.62677 0.63758 0.64080 0.65421 0.65824 0.66579 0.67438 0.68227 0.68672 0.68939 0.69480 0.70312 0.71229 0.71563 0.71755 0.72617 0.74339 0.76233 0.77179 0.77377 0.77582 0.79021 0.79937 0.80688 0.81078 0.81748 0.82383 0.83317 0.84756 0.84776 0.85340 0.85884 0.86489 0.87045 0.87529 0.87899 0.88687 0.88747 0.89323 0.90131 0.90821 0.90908 0.91698 0.92028 0.92342 0.93007 0.93405 0.94210 0.94498 0.95149 0.96327 0.97488 0.99529 1.00417 1.01627 1.01951 1.02840 1.03097 1.04162 1.07381 1.08843 1.10661 1.11594 1.12657 1.14266 1.18353 1.20565 1.21256 1.22620 1.24744 1.25196 1.27419 1.28720 1.30718 1.32237 1.32660 1.34325 1.37874 1.38739 1.39290 1.41081 1.42822 1.43694 1.44123 1.45047 1.48450 1.48681 1.51120 1.54069 1.57951 1.61949 1.66794 1.67788 1.68720 1.70021 1.72552 1.75271 1.76863 1.78057 1.79020 1.79456 1.80257 1.80537 1.82909 1.83878 1.85196 1.86706 1.88330 1.90024 1.90334 1.91755 1.92840 1.94049 1.96809 2.00652 2.01303 2.04200 2.05045 2.07918 2.08022 2.09497 2.12021 2.12763 2.16669 2.19287 2.19740 2.20645 2.20701 2.21115 2.21648 2.23103 2.23919 2.23953 2.24052 2.25419 2.25617 2.26084 2.27128 2.28228 2.28746 2.29815 2.32555 2.37515 2.37677 2.41350 2.44033 2.47328 2.48722 2.54805 2.55419 2.61945 2.63532 2.66177 2.68227 2.69840 2.72883 2.74690 2.77610 2.78272 2.86124 2.89640 2.95459 3.01972 3.15884 3.40621 19.80673 43.62577 43.69576 43.88602 87.88758 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H Br 0.127714 0.100756 -0.188422 -0.126285 0.188235 0.156388 -0.103270 -0.079347 -0.373270 0.194524 0.191956 -0.209993 0.199155 0.234587 -0.520881 0.200741 0.206352 0.191221 -0.514114 0.205818 0.195282 0.191231 0.663786 -0.655520 0.207843 0.219651 0.220390 -0.655220 0.207802 0.220212 0.219899 -0.656902 0.220611 0.220088 0.208073 -0.106514 -0.150012 0.156106 -0.206459 0.152385 0.045404 1.00000 -1.63826728e+00 7.62897836e-01 1.49795745e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1641 1.9391 0.3807 4.6092 -90.4579 -75.2163 -141.1278 32.4077 -1.4613 -1.1313 11.8095 27.0510 -38.8605 32.4077 -1.4613 -1.1313 -20.9902 42.0420 13.2559 -0.0209 -98.0571 19.3285 6.0337 -19.1165 -4.9783 11.0899 -4769.2739 -4412.3350 -617.1413 -678.9313 77.8403 -581.9222 62.0565 58.1493 88.5407 -1456.1163 -1039.9594 -978.9339 32.4185 -12.2873 -272.0171 0 -1113.1150933 5.74E-9 0.001044 8.7800478,20.1117653,-28.8918132,24.0943114,-1.0864683,-0.8410729 C01 [X(C16H22Au1Br1P1)] -1.6154895 0.6995026 0.161499 -0.000001248 0.000001016 -0.000000921 -0.000007561 -0.000009432 -0.000001020 0.000002679 0.000002210 -0.000003017 0.000002671 0.000005341 -0.000002974 0.000002087 0.000000731 -0.000002986 -0.000000075 0.000002210 -0.000004480 0.000016082 0.000024611 0.000001052 0.007080486 0.004261914 -0.000530194 0.000000595 0.000001187 0.000000264 -0.000000709 -0.000001342 0.000001434 -0.000000965 -0.000000128 0.000002726 -0.006972671 -0.004066544 0.000532048 -0.000002039 0.000003015 0.000002158 -0.000115756 -0.000203400 0.000002193 -0.000005365 -0.000002533 0.000004990 -0.000001111 -0.000000990 0.000006464 -0.000001711 -0.000000188 0.000006462 -0.000000968 -0.000000983 0.000004113 -0.000005611 0.000002751 0.000006838 -0.000002164 0.000002229 0.000005391 -0.000001817 0.000001511 0.000006222 -0.000002985 0.000003348 0.000004589 0.000007935 0.000004029 -0.000005757 0.000003101 -0.000003937 -0.000001253 0.000001873 -0.000004509 -0.000001520 0.000001386 -0.000004706 -0.000000859 0.000002471 -0.000004708 -0.000002612 0.000000926 -0.000001169 -0.000001017 0.000001358 -0.000001651 -0.000002161 0.000000675 0.000000386 -0.000001590 0.000000020 -0.000001562 -0.000000202 0.000002194 -0.000001093 -0.000004463 0.000002575 -0.000002295 -0.000005388 0.000001872 0.000000380 -0.000004940 0.000003031 -0.000002440 -0.000005565 -0.000010371 -0.000012811 0.000001996 -0.000003374 0.000001869 -0.000003150 0.000002009 0.000003337 -0.000006259 -0.000001062 0.000004732 -0.000001389 0.000000287 0.000000027 -0.000001417 0.000001251 -0.000000415 0.000006194 500.01551099999995 AuxInfo=1/0/N:15,19,4,37,39,3,12,9,7,8,14,1,2,41;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.3,12.3,13.3;;/rA:41nC3C3C3C3HHC3C2CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBr/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;s7s23;s3s4;s37;s1s4;s39;s8;/rC:2.7976,.489,.2775;1.6803,-.2612,-.1538;1.8607,-1.6017,-.5418;4.221,-1.4528,-.0616;1.0029,-2.1751,-.8817;5.2063,-1.908,-.0203;.3454,.353,-.1775;.0031,1.6087,-.2636;2.6205,1.936,.6666;2.0971,2.0041,1.6281;3.6019,2.4051,.8056;1.8609,2.6939,-.4045;2.0691,2.377,-1.4263;1.3505,3.9703,-.2579;1.1757,4.6428,1.063;.1237,4.9283,1.1936;1.7513,5.5784,1.0694;1.4867,4.0345,1.9124;.9219,4.7496,-1.459;1.5934,5.6121,-1.5781;-.0858,5.1584,-1.3194;.9494,4.1576,-2.3766;-3.1619,-2.3939,.2117;-4.0625,-2.2688,1.8051;-4.8801,-2.9968,1.8313;-4.4694,-1.26,1.9167;-3.3723,-2.4647,2.6302;-4.4464,-2.1849,-1.081;-5.2522,-2.9108,-.9307;-3.9977,-2.3368,-2.0666;-4.8536,-1.1713,-1.031;-2.6441,-4.1493,.0909;-1.9327,-4.3743,.8903;-2.1572,-4.319,-.8734;-3.5145,-4.8071,.181;-1.3855,-.9058,.0067;3.1211,-2.1927,-.5025;3.243,-3.2264,-.8118;4.0538,-.1204,.3204;4.9113,.4581,.6542;-1.5488,2.6316,-.2294;/R:/0/N:15,19,24,28,32,4,37,39,3,12,9,8,14,1,2,7,36,41,23/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,15.3,16.3,17.2,19.4 Gaussian 09 GINC-KIMIK6007 ACATAFFO opt freq EM64L-G09RevD.01 RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500.01551099999995 AuxInfo=1/0/N:15,19,4,37,39,3,12,9,7,8,14,1,2,41;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.3,12.3,13.3;;/rA:41nC3C3C3C3HHC3C2CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBr/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;s7s23;s3s4;s37;s1s4;s39;s8;/rC:2.7976,.4889,.2775;1.6803,-.2612,-.1538;1.8607,-1.6017,-.5418;4.221,-1.4528,-.0616;1.0029,-2.1751,-.8817;5.2063,-1.908,-.0203;.3454,.353,-.1775;.0031,1.6087,-.2636;2.6205,1.936,.6666;2.0971,2.0041,1.6281;3.6019,2.4051,.8056;1.8609,2.6939,-.4045;2.0691,2.377,-1.4263;1.3505,3.9703,-.2579;1.1757,4.6428,1.063;.1237,4.9283,1.1936;1.7513,5.5784,1.0694;1.4867,4.0345,1.9124;.9219,4.7496,-1.459;1.5935,5.6121,-1.5781;-.0858,5.1584,-1.3194;.9494,4.1576,-2.3766;-3.1619,-2.3939,.2117;-4.0625,-2.2688,1.8051;-4.8801,-2.9968,1.8313;-4.4694,-1.26,1.9167;-3.3723,-2.4647,2.6302;-4.4464,-2.1849,-1.081;-5.2522,-2.9108,-.9307;-3.9977,-2.3368,-2.0666;-4.8536,-1.1713,-1.031;-2.6441,-4.1493,.0909;-1.9327,-4.3743,.8903;-2.1572,-4.319,-.8734;-3.5145,-4.8071,.181;-1.3855,-.9058,.0067;3.1211,-2.1927,-.5025;3.243,-3.2264,-.8118;4.0538,-.1204,.3204;4.9113,.4581,.6542;-1.5488,2.6316,-.2294;/R:/0/N:15,19,24,28,32,4,37,39,3,12,9,8,14,1,2,7,36,41,23/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,15.3,16.3,17.2,19.4 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 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 79 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 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 78.9183361 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 3 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "AC01-Br-TS1-3-6endo.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 4 7 7 8 8 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 2 9 39 3 7 5 37 6 37 39 8 36 12 14 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 1.4132 1.5089 1.3968 1.4071 1.4696 1.0863 1.3926 1.0861 1.397 1.3962 1.3044 2.1481 2.1561 2.719 1.8589 1.0968 1.0966 1.5162 1.0899 1.3825 1.4924 1.4946 1.0978 1.0985 1.0901 1.0995 1.0964 1.0924 1.8345 1.8343 1.8341 2.3264 1.095 1.0935 1.0935 1.095 1.0935 1.0935 1.0935 1.0935 1.0948 1.0859 1.087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 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 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 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 9 39 39 3 7 7 5 37 37 37 39 39 8 36 36 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 40 119.6677 119.2649 121.0627 119.2418 120.0832 120.6702 119.2074 120.8294 119.962 120.2858 119.8839 119.8294 129.9244 119.0519 110.999 138.3827 109.975 109.7478 110.8568 106.8253 110.4358 108.9081 114.9158 124.8606 116.0021 123.5811 120.1368 116.2778 109.5528 109.1257 113.8809 106.2526 109.0091 108.7378 108.7163 110.8362 112.6617 106.4228 108.5865 109.397 105.1012 105.134 114.0677 105.0915 113.5588 113.0035 110.0001 109.5279 109.4658 109.4577 109.5197 108.85 110.0632 109.3947 109.5195 109.4894 109.5228 108.8307 109.4223 109.411 110.1956 108.8507 109.4745 109.4648 119.7882 119.8362 120.3753 121.0403 119.1306 119.8288 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 7 7 36 36 23 23 5 5 -1 -2 176.318 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5485 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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 36 2 2 2 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 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 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 23 23 23 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 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 36 8 36 4 38 4 38 3 38 3 38 1 40 1 40 41 41 24 28 32 24 28 32 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 35 178.6479 -2.1389 -0.5708 178.6425 72.4753 -170.2852 -49.9393 -108.3205 8.9191 129.265 0.3165 -179.8911 -178.8909 0.9015 -179.4581 0.1289 1.3334 -179.0796 24.243 -153.7705 -156.5552 25.4313 0.5757 -179.5999 -179.8403 -0.0159 179.5196 -0.3039 -0.8326 179.3439 -179.9625 0.2466 0.3883 -179.4027 -176.0943 2.0456 109.5092 -128.6295 -9.6075 -68.8888 52.9725 171.9944 -35.1427 168.977 -157.2887 46.8309 85.7013 -70.179 -15.8901 164.898 -171.5376 9.2505 -122.4602 121.5944 -0.099 56.7796 -59.1658 179.1408 -113.4613 129.9014 6.946 67.2709 -49.3663 -172.3218 55.0836 -65.262 175.4665 -55.547 -175.8926 64.8358 -179.8918 59.7626 -59.5089 -54.6465 -174.9865 65.8135 56.0147 -64.3253 176.4747 -179.9896 59.6704 -59.5296 -64.7508 176.0735 55.671 -175.3884 65.4358 -54.9667 60.2639 -58.9118 -179.3143 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum 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. 0.00039 0.00164 0.00175 0.00181 0.00193 0.00284 0.00528 0.00643 0.00956 0.01260 0.01604 0.01736 0.01772 0.01810 0.02116 0.02188 0.02237 0.02311 0.02497 0.02674 0.02695 0.02787 0.03109 0.03830 0.04045 0.04059 0.04192 0.04215 0.04256 0.04419 0.04621 0.05211 0.05364 0.05434 0.05748 0.05998 0.06281 0.06766 0.06898 0.07291 0.07697 0.07941 0.08620 0.11016 0.11319 0.11432 0.11446 0.11611 0.11650 0.11782 0.12141 0.12501 0.12548 0.12587 0.12735 0.12785 0.12827 0.13172 0.13210 0.13648 0.14110 0.14311 0.14605 0.15175 0.15231 0.15299 0.15908 0.18224 0.19111 0.19288 0.19545 0.20512 0.21424 0.21444 0.21588 0.21681 0.21992 0.23706 0.25541 0.27946 0.29564 0.31699 0.32568 0.33090 0.33284 0.33391 0.33434 0.33951 0.34211 0.34253 0.34317 0.34330 0.34456 0.34564 0.34606 0.34610 0.35067 0.35080 0.35099 0.35148 0.35227 0.35453 0.36039 0.36093 0.36340 0.36426 0.36858 0.39790 0.43025 0.45996 0.47018 0.50642 0.52048 0.63599 0.70504 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 75.71 degrees. 1 2 1 0.00030216 0.00000008 0.00000000 0.00000006 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.67048 2.85132 2.63959 2.65909 2.77719 2.05286 2.63172 2.05240 2.63991 2.63847 2.46491 4.05941 4.07450 5.13810 3.51289 2.07269 2.07220 2.86514 2.05961 2.61252 2.82028 2.82432 2.07462 2.07583 2.05992 2.07780 2.07188 2.06433 3.46679 3.46637 3.46593 4.39624 2.06922 2.06648 2.06639 2.06918 2.06638 2.06640 2.06632 2.06646 2.06886 2.05211 2.05408 2.08859 2.08156 2.11294 2.08116 2.09585 2.10609 2.08056 2.10887 2.09373 2.09938 2.09237 2.09142 2.26761 2.07785 1.93730 2.41523 1.91943 1.91546 1.93482 1.86445 1.92747 1.90081 2.00566 2.17923 2.02462 2.15690 2.09678 2.02943 1.91206 1.90460 1.98760 1.85446 1.90257 1.89783 1.89746 1.93446 1.96632 1.85743 1.89519 1.90934 1.83436 1.83493 1.99086 1.83419 1.98198 1.97228 1.91986 1.91162 1.91054 1.91040 1.91148 1.89979 1.92096 1.90930 1.91148 1.91095 1.91153 1.89945 1.90978 1.90958 1.92328 1.89980 1.91069 1.91052 2.09070 2.09154 2.10095 2.11255 2.07922 2.09141 3.07733 3.11626 3.11799 -0.03733 -0.00996 3.11790 1.26493 -2.97204 -0.87160 -1.89055 0.15567 2.25610 0.00552 -3.13969 -3.12223 0.01573 -3.13214 0.00225 0.02327 -3.12553 0.42312 -2.68380 -2.73240 0.44386 0.01005 -3.13461 -3.13881 -0.00028 3.13321 -0.00530 -0.01453 3.13014 -3.14094 0.00430 0.00678 -3.13117 -3.07343 0.03570 1.91130 -2.24501 -0.16768 -1.20234 0.92454 3.00187 -0.61336 2.94920 -2.74521 0.81735 1.49577 -1.22486 -0.27733 2.87801 -2.99390 0.16145 -2.13733 2.12222 -0.00173 0.99099 -1.03264 3.12660 -1.98027 2.26721 0.12123 1.17410 -0.86160 -3.00758 0.96139 -1.13904 3.06247 -0.96948 -3.06991 1.13160 -3.13970 1.04305 -1.03863 -0.95376 -3.05409 1.14866 0.97764 -1.12269 3.08006 -3.14141 1.04145 -1.03899 -1.13011 3.07306 0.97164 -3.06111 1.14207 -0.95935 1.05180 -1.02821 -3.12963 -0.00047 0.00033 0.00002 -0.00006 -0.00076 0.00000 -0.00002 0.00000 0.00004 0.00006 -0.00041 0.00001 -0.00660 -0.00135 0.00000 0.00000 0.00000 0.00041 0.00000 0.00069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00014 0.00003 0.00034 -0.00095 0.00062 0.00008 -0.00016 0.00008 -0.00001 -0.00001 0.00002 -0.00106 0.00053 0.00053 0.00000 0.00001 -0.00057 0.00098 0.00010 -0.00048 -0.00008 0.00022 -0.00046 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 0.00026 0.00010 0.00026 0.00030 0.00009 0.00024 0.00030 0.00009 0.00024 -0.00009 -0.00003 -0.00009 -0.00003 0.00002 -0.00004 -0.00014 -0.00019 -0.00001 -0.00006 0.00016 0.00011 -0.00003 0.00002 -0.00008 -0.00004 0.00003 -0.00002 0.00004 0.00000 0.00003 -0.00002 0.00002 -0.00004 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 0.00067 -0.00008 0.00032 0.00012 0.00052 -0.00018 -0.00018 0.00018 0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00005 0.00005 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00009 -0.00003 -0.00006 0.00006 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00008 -0.00001 0.00006 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00005 0.00003 0.00001 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00007 -0.00021 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0.00032 0.00031 0.00056 0.00053 0.00050 0.00056 0.00053 0.00050 0.00005 0.00005 0.00007 0.00004 0.00004 0.00006 0.00008 0.00008 0.00010 -0.00004 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00005 0.00006 0.00006 0.00003 0.00004 0.00005 -0.00003 -0.00002 -0.00001 2.67049 2.85132 2.63958 2.65909 2.77715 2.05286 2.63171 2.05240 2.63991 2.63846 2.46487 4.05954 4.07450 5.13810 3.51287 2.07269 2.07220 2.86515 2.05961 2.61249 2.82028 2.82433 2.07462 2.07583 2.05992 2.07781 2.07187 2.06433 3.46679 3.46637 3.46592 4.39614 2.06922 2.06648 2.06639 2.06918 2.06638 2.06640 2.06632 2.06646 2.06886 2.05210 2.05408 2.08861 2.08156 2.11293 2.08117 2.09580 2.10614 2.08058 2.10887 2.09372 2.09937 2.09238 2.09142 2.26770 2.07782 1.93724 2.41529 1.91942 1.91545 1.93482 1.86445 1.92746 1.90084 2.00566 2.17925 2.02462 2.15691 2.09678 2.02943 1.91206 1.90461 1.98760 1.85445 1.90256 1.89784 1.89744 1.93448 1.96631 1.85745 1.89516 1.90935 1.83437 1.83496 1.99078 1.83418 1.98203 1.97228 1.91990 1.91160 1.91053 1.91040 1.91148 1.89979 1.92096 1.90930 1.91149 1.91095 1.91153 1.89946 1.90979 1.90957 1.92329 1.89980 1.91069 1.91052 2.09070 2.09154 2.10094 2.11255 2.07924 2.09140 3.07732 3.11626 3.11798 -0.03736 -0.00998 3.11788 1.26497 -2.97202 -0.87156 -1.89052 0.15568 2.25615 0.00553 -3.13968 -3.12222 0.01575 -3.13213 0.00227 0.02328 -3.12550 0.42305 -2.68401 -2.73248 0.44364 0.01004 -3.13459 -3.13880 -0.00025 3.13320 -0.00533 -0.01453 3.13012 -3.14093 0.00431 0.00678 -3.13117 -3.07297 0.03629 1.91141 -2.24489 -0.16754 -1.20234 0.92454 3.00189 -0.61326 2.94922 -2.74510 0.81739 1.49587 -1.22483 -0.27723 2.87811 -2.99387 0.16148 -2.13702 2.12254 -0.00142 0.99131 -1.03232 3.12691 -1.97971 2.26774 0.12173 1.17466 -0.86108 -3.00708 0.96144 -1.13899 3.06254 -0.96943 -3.06986 1.13166 -3.13963 1.04313 -1.03853 -0.95381 -3.05412 1.14862 0.97763 -1.12269 3.08005 -3.14140 1.04146 -1.03898 -1.13006 3.07312 0.97171 -3.06107 1.14211 -0.95930 1.05178 -1.02823 -3.12964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001945 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.740347e-09 Grimme-D3 -0.0497464782 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.413155 0.000000 2.433057 1.407130 0.000000 2.431410 2.807819 2.413306 0.000000 3.414952 2.156838 1.086327 3.398591 0.000000 3.411142 3.893877 3.399824 1.086082 4.298991 0.000000 2.497767 1.469625 2.499904 4.277284 2.705496 5.363310 0.000000 3.058764 2.514295 3.719485 5.215854 3.962225 6.284892 1.304373 0.000000 1.508852 2.526742 3.814770 3.817865 4.681340 4.683414 2.897319 2.797026 0.000000 2.147169 2.912043 4.214925 4.395050 4.996178 5.261996 3.009094 2.849519 1.096821 0.000000 2.144100 3.423668 4.571759 4.002340 5.529869 4.675340 3.972663 3.837798 1.096563 1.761176 0.000000 2.490858 2.971187 4.297758 4.783659 4.967023 5.702368 2.797856 2.156134 1.516169 2.159412 2.139799 0.000000 2.645481 2.954760 4.081139 4.600129 4.706956 5.493682 2.937207 2.492087 2.208839 3.077215 2.707681 1.089897 0.000000 3.807981 4.245615 5.602498 6.139163 6.186816 7.034099 3.755220 2.718967 2.570252 2.824958 2.941035 1.382485 2.102448 0.000000 4.527887 5.077794 6.483651 6.906176 7.091952 7.767355 4.542097 3.512937 3.093751 2.851513 3.310561 2.533980 3.482574 1.492429 0.000000 5.262714 5.582885 6.976285 7.686470 7.452393 8.604670 4.781439 3.627337 3.932589 3.554396 4.314447 3.250220 4.142120 2.128213 1.097839 0.000000 5.255914 5.966754 7.359462 7.537747 8.030227 8.316933 5.553052 4.537826 3.766332 3.634245 3.683013 3.241129 4.071694 2.123273 1.098484 1.756971 0.000000 4.118559 4.770719 6.158722 6.440860 6.826501 7.272174 4.384538 3.580644 2.690998 2.139212 2.890371 2.702850 3.772752 2.175496 1.090061 1.781310 1.778823 0.000000 4.968624 5.233277 6.485499 7.162954 6.949285 8.046766 4.615728 3.484046 3.914107 4.295264 4.219903 2.493941 2.635618 1.494565 2.536944 2.775818 2.787033 3.492379 0.000000 5.580278 6.044109 7.292684 7.688748 7.840559 8.487113 5.583633 4.503771 4.427997 4.852914 4.472179 3.156662 3.273351 2.120684 2.844120 3.210885 2.652396 3.831898 1.099525 0.000000 5.715625 5.818088 7.077599 7.989999 7.426860 8.923502 4.958020 3.704470 4.653258 4.837659 5.069101 3.271187 3.520125 2.145113 2.744680 2.532246 3.042688 3.765742 1.096391 1.758602 0.000000 4.890762 5.000123 6.112811 6.894955 6.507049 7.775968 4.435761 3.443432 4.121863 4.689648 4.498175 2.619663 2.308112 2.164519 3.481015 3.744618 3.812736 4.324324 1.092395 1.779876 1.786319 0.000000 6.620479 5.303689 5.140200 7.447682 4.311514 8.385456 4.471933 5.124850 7.238156 7.000368 8.314528 7.175927 7.266920 7.815740 8.309950 8.085427 9.403896 8.113387 8.396383 9.482233 8.297270 8.156286 0.000000 7.549850 6.391248 6.406051 8.530421 5.734672 9.453722 5.498596 5.986987 7.977427 7.498656 9.032576 8.037269 8.344006 8.513725 8.704075 8.348476 9.793923 8.398698 9.206383 10.273479 8.985585 9.159976 1.834547 0.000000 8.573879 7.379897 7.281206 9.423239 6.530340 10.312529 6.523965 7.031683 9.052473 8.586654 10.108198 9.100729 9.369135 9.577329 9.778889 9.394225 10.866903 9.485894 10.222331 11.297914 9.970928 10.142726 2.436938 1.094985 0.000000 7.652112 6.565318 6.799340 8.914859 6.214104 9.888902 5.492699 5.743361 7.876751 7.338642 8.933774 7.816226 8.194824 8.121309 8.212125 7.740410 9.283212 7.969117 8.750810 9.807979 8.419261 8.783292 2.429517 1.093534 1.786770 0.000000 7.233710 6.175327 6.179826 8.119611 5.617789 8.995895 5.444628 6.029936 7.689928 7.133590 8.699584 7.950262 8.337032 8.488537 8.582403 8.303154 9.663284 8.146496 9.338547 10.373169 9.193083 9.359519 2.428640 1.093489 1.787416 1.778825 0.000000 7.840288 6.488203 6.356872 8.757806 5.452966 9.714693 5.497112 5.903994 8.365188 8.228203 9.455215 8.002610 7.961247 8.495171 9.100676 8.755401 10.163874 9.101837 8.777760 9.875189 8.543747 8.427362 1.834325 2.912683 3.054298 3.137271 3.873632 0.000000 8.821437 7.462192 7.242833 9.624132 6.298478 10.545836 6.523270 6.963415 9.382022 9.204100 10.472250 9.071155 9.044794 9.560252 10.116832 9.739849 11.185540 10.086334 9.852987 10.950886 9.589329 9.513856 2.437572 3.051500 2.788239 3.383158 4.051292 1.094963 0.000000 7.723737 6.340923 6.098069 8.505861 5.141687 9.438484 5.446674 5.901187 8.338334 8.345076 9.406825 7.898966 7.709482 8.464900 9.234367 8.966404 10.273075 9.300821 8.648085 9.730588 8.487600 8.169909 2.427467 3.872779 4.050626 4.153165 4.739971 1.093481 1.787057 0.000000 7.937789 6.655010 6.745770 9.130562 5.943780 10.137269 5.484597 5.648357 8.270316 8.091017 9.362541 7.772748 7.789064 8.094679 8.633681 8.180873 9.674387 8.715668 8.282288 9.374276 7.929662 7.992626 2.429173 3.142178 3.394944 2.973937 4.155873 1.093494 1.787436 1.778571 0.000000 7.152569 5.820407 5.213749 7.377223 4.259535 8.164737 5.411023 6.347214 8.067018 7.918613 9.081918 8.207837 8.191939 9.055691 9.635137 9.553950 10.719328 9.346412 9.711263 10.771514 9.755334 9.381145 1.834089 2.913134 3.058905 3.874720 3.133008 2.912130 3.062693 3.126092 3.874131 0.000000 6.811969 5.573342 4.912081 6.878232 4.073632 7.607690 5.355165 6.393407 7.784710 7.580734 8.752087 8.125750 8.183023 9.040522 9.539445 9.532018 10.614199 9.134896 9.844540 10.874513 9.958283 9.579858 2.427609 3.131466 3.386750 4.145793 2.957376 3.872740 4.059193 4.142357 4.741524 1.093452 0.000000 6.999353 5.631189 4.861810 7.039588 3.818725 7.794945 5.345542 6.338481 8.020140 8.021061 9.011035 8.096022 7.937493 9.021954 9.755607 9.746138 10.817102 9.529976 9.595004 10.639088 9.711393 9.152253 2.427503 3.873980 4.059283 4.742243 4.146069 3.136533 3.400827 2.956438 4.147691 1.093521 1.778792 0.000000 8.240159 6.911132 6.299990 8.434957 5.335145 9.192212 6.454013 7.330352 9.129257 8.942942 10.151276 9.246779 9.239683 10.045121 10.586668 10.442239 11.678077 10.304616 10.663169 11.736497 10.645164 10.336081 2.439027 3.062852 2.804607 4.062911 3.392012 3.055688 2.802092 3.374587 4.059738 1.094794 1.786732 1.786682 0.000000 4.417794 3.136941 3.364893 5.633551 2.846888 6.667545 2.148147 2.885155 4.955731 4.819211 6.039369 4.864775 4.976400 5.597545 6.201864 6.141945 7.281100 6.024017 6.281453 7.339525 6.342159 6.063856 2.326389 3.501237 4.462471 3.644768 3.641489 3.491142 4.455359 3.629023 3.629689 3.480058 3.620871 3.608279 4.447828 0.000000 2.811406 2.434755 1.392646 1.396980 2.151906 2.159039 3.780274 4.922340 4.320054 4.816664 4.804269 5.047388 4.779344 6.416944 7.277245 7.910004 8.045920 6.876100 7.344860 8.025232 8.061647 6.968133 6.326643 7.545538 8.373292 8.021094 7.214661 7.589556 8.414975 7.290069 8.057141 6.116971 5.678081 5.702571 7.164742 4.714261 0.000000 3.897307 3.415795 2.150237 2.159859 2.475459 2.493823 4.648728 5.846029 5.405882 5.884227 5.870118 6.093146 5.757983 7.462017 8.349426 8.958251 9.126313 7.951570 8.332119 9.023709 9.035738 7.888833 6.539338 7.818926 8.545344 8.413833 7.495928 7.764243 8.501914 7.402305 8.356170 6.026912 5.568007 5.509939 7.010530 5.241907 1.085928 0.000000 1.396810 2.424453 2.783403 1.396216 3.869718 2.154083 3.771484 4.442851 2.530343 3.170461 2.611000 3.640651 3.636892 4.937193 5.614452 6.457253 6.191820 5.136873 6.057386 6.520597 6.905866 5.934009 7.566150 8.526115 9.506335 8.745926 8.122635 8.858823 9.795586 8.685454 9.070338 7.819555 7.366080 7.591434 8.903020 5.504619 2.416898 3.403957 0.000000 2.147277 3.407315 3.870371 2.154231 4.956683 2.478024 4.642282 5.124197 2.726202 3.355368 2.351204 3.927448 4.011127 5.084003 5.624342 6.572223 6.031241 5.109010 6.228836 6.523380 7.138609 6.210421 8.573634 9.449423 10.449609 9.619989 9.003670 9.877425 10.824045 9.725537 10.042312 8.867320 8.381515 8.667115 9.946943 6.475320 3.401399 4.302157 1.086971 0.000000 4.872238 4.335991 5.444485 7.071167 5.481005 8.141397 2.963533 1.858941 4.320814 4.139600 5.258466 3.414685 3.819162 3.193511 3.624647 3.177570 4.610951 3.971114 3.478777 4.536006 3.116566 3.630395 5.296506 5.871342 6.857355 5.317944 6.121725 5.685085 6.702673 5.835885 5.101582 6.876227 7.105248 7.006851 7.705044 3.549089 6.719786 7.590555 6.266094 6.872969 0.000000 0.2854784 0.1512752 0.1053048 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= 351 351 351 351 351 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1113.11509328758 -1113.11509329 1 1.009075061953e+03 -5.837952508401e+03 2.068779328901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1606898380. IVT= 401572 IEndB= 401572 NGot= 5242880000 MDV= 3658731089 LenX= 3658731089 LenY= 3658603912 Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5242879251 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1608238707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 6.48D+02 1.17D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 9.93D+01 1.43D+00. 123 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 1.09D+00 1.25D-01. 123 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 3.26D-03 5.97D-03. 123 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 4.86D-06 2.15D-04. 86 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 5.20D-09 7.12D-06. 10 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 3.96D-12 1.46D-07. 3 vectors produced by pass 7 Test12= 2.02D-14 1.00D-09 XBig12= 3.84D-15 4.81D-09. 1 vectors produced by pass 8 Test12= 2.02D-14 1.00D-09 XBig12= 6.23D-17 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 715 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 369.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.401 37.231 497.692 6.431 4.766 209.130 465.902 34.459 595.207 10.221 10.500 255.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5587.800S 2022-03-28T14:22:39.000 -10.22461 -10.21715 -10.21327 -10.20535 -10.20506 -10.20435 -10.20429 -10.20420 -10.20417 -10.20307 -10.20155 -10.20069 -6.61503 -4.77643 -4.77643 -4.77459 -4.17860 -2.36755 -2.34644 -2.34591 -0.89408 -0.86750 -0.85087 -0.80990 -0.80285 -0.79038 -0.74621 -0.73949 -0.73078 -0.72339 -0.72335 -0.67784 -0.62780 -0.61163 -0.58143 -0.56240 -0.54914 -0.51384 -0.50175 -0.49633 -0.47722 -0.47587 -0.47281 -0.46228 -0.45838 -0.45820 -0.44722 -0.43368 -0.43180 -0.43168 -0.42798 -0.42539 -0.41840 -0.41739 -0.40714 -0.40494 -0.39398 -0.38547 -0.38035 -0.37615 -0.37397 -0.36730 -0.36299 -0.35870 -0.33974 -0.33352 -0.32343 -0.32045 -0.31351 -0.29965 -0.28052 -0.27274 -0.26273 -0.24647 -0.13022 -0.06034 -0.03287 -0.02558 -0.02512 -0.01566 -0.01470 0.00241 0.02350 0.03272 0.04828 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H Br 0.127715 0.100756 -0.188421 -0.126285 0.188235 0.156388 -0.103270 -0.079349 -0.373270 0.194524 0.191956 -0.209993 0.199155 0.234589 -0.520881 0.200741 0.206351 0.191220 -0.514114 0.205818 0.195281 0.191231 0.663786 -0.655520 0.207843 0.219651 0.220390 -0.655220 0.207802 0.220212 0.219899 -0.656902 0.220611 0.220088 0.208073 -0.106514 -0.150012 0.156106 -0.206460 0.152385 0.045404 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 12 14 15 19 23 24 28 32 36 37 39 41 C C C C C C C C C C C P C C C Au C C Br 0.127715 0.100756 -0.000186 0.030103 -0.103270 -0.079349 0.013209 -0.010838 0.234589 0.077432 0.078216 0.663786 -0.007636 -0.007308 -0.008130 -0.106514 0.006094 -0.054075 0.045404 1.00000 -1.63826441e+00 7.62899153e-01 1.49794711e-01 4.02401412e+02 3.72314926e+01 4.97692154e+02 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-0.0142606 0.1562941 0.1055623 0.013041 0.0846223 0.0763314 0.030201 0.0568261 -0.0207463 -0.0088005 0.026103 -0.043411 0.073805 0.0472703 0.0262146 -0.0391772 0.0217216 0.1119875 0.0220761 -0.0753076 0.0177627 -0.025048 -0.4136948 -0.1182019 -0.0647867 -0.2493239 -0.4419766 -0.0579556 0.132766 0.121083 -0.2340113 -0.1192628 -0.1719896 -0.0306789 -0.0608413 0.0518995 0.0341332 -0.1319156 -0.0683416 0.0582942 0.0734049 0.0209186 0.0133182 0.0137371 0.1149045 -0.0158277 0.0500322 -0.0173641 -0.054307 0.0689075 0.0876001 -0.0230637 0.0563351 -0.0229299 -0.0108814 -0.0195631 0.0151835 0.0896992 -0.3883997 -0.3187391 0.0078819 -0.0044049 -0.3578345 -0.0019078 0.0186393 0.0406346 -0.245189 0.0421083 0.0376386 -0.086732 0.0574012 0.0630788 0.0337619 -0.0778608 0.0138171 0.0265956 0.0817168 0.0270246 0.0725758 0.0443175 0.0671171 -0.0445132 0.0669939 -0.0168217 -0.0135285 0.0071284 -0.0216898 0.0143751 -0.1477588 -0.1504243 0.0101539 0.0139745 -0.0013587 0.1208295 0.5049104 0.6600264 -0.0531401 0.0709475 -0.011353 -0.0141337 -0.0458061 -0.0291514 -0.0846851 -0.2045891 0.0169337 -0.0255524 -0.0702998 0.1583219 0.0859718 -0.0476421 0.1027406 -0.1087437 0.0746227 0.0316049 -0.0029968 0.0521588 -0.1179549 -0.06752 0.0005104 -0.0755575 0.1105559 0.063118 0.1852027 0.0925765 0.2080344 -0.160174 0.0341196 0.0967983 0.0682704 -0.0977284 -0.045469 -0.0405467 -0.049397 -0.1211113 0.0132182 -0.0564022 -0.0712381 -0.0340442 0.0979585 -0.7304595 0.0543497 -0.0153714 0.2363932 -0.3335517 0.0172993 0.0999972 -0.0862649 0.1588498 402.4014123|37.2314926|497.6921541|6.4312132|4.7658551|209.1303268 -0.000001334 0.000000999 -0.000000937 -0.000007437 -0.000009585 -0.000001049 0.000002798 0.000002275 -0.000002971 0.000002597 0.000005268 -0.000003015 0.000002101 0.000000748 -0.000002979 -0.000000052 0.000002215 -0.000004475 0.000016131 0.000024230 0.000001091 0.007080652 0.004262240 -0.000530247 0.000000622 0.000001186 0.000000229 -0.000000710 -0.000001341 0.000001440 -0.000000967 -0.000000135 0.000002735 -0.006972732 -0.004066378 0.000532075 -0.000002029 0.000002982 0.000002153 -0.000115780 -0.000203386 0.000002218 -0.000005324 -0.000002606 0.000004830 -0.000001107 -0.000000986 0.000006478 -0.000001727 -0.000000202 0.000006480 -0.000000976 -0.000000968 0.000004128 -0.000005569 0.000002653 0.000006974 -0.000002178 0.000002224 0.000005380 -0.000001806 0.000001513 0.000006202 -0.000002993 0.000003365 0.000004577 0.000007898 0.000004005 -0.000005755 0.000003091 -0.000003936 -0.000001246 0.000001878 -0.000004507 -0.000001523 0.000001388 -0.000004705 -0.000000860 0.000002475 -0.000004709 -0.000002609 0.000000925 -0.000001173 -0.000001027 0.000001361 -0.000001650 -0.000002158 0.000000675 0.000000387 -0.000001588 0.000000020 -0.000001556 -0.000000201 0.000002199 -0.000001100 -0.000004464 0.000002576 -0.000002293 -0.000005388 0.000001872 0.000000381 -0.000004941 0.000003032 -0.000002435 -0.000005565 -0.000010365 -0.000012773 0.000001998 -0.000003533 0.000001984 -0.000003143 0.000002026 0.000003337 -0.000006253 -0.000001106 0.000004768 -0.000001387 0.000000317 0.000000041 -0.000001410 0.000001090 -0.000000375 0.000006199 500.01551099999995 AuxInfo=1/0/N:15,19,4,37,39,3,12,9,7,8,14,1,2,41;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.3,12.3,13.3;;/rA:41nC3C3C3C3HHC3C2CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBr/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;s7s23;s3s4;s37;s1s4;s39;s8;/rC:2.7976,.489,.2775;1.6803,-.2612,-.1538;1.8607,-1.6017,-.5418;4.221,-1.4528,-.0616;1.0029,-2.1751,-.8817;5.2063,-1.908,-.0203;.3454,.353,-.1775;.0031,1.6087,-.2636;2.6205,1.936,.6666;2.0971,2.0041,1.6281;3.6019,2.4051,.8056;1.8609,2.6939,-.4045;2.0691,2.377,-1.4263;1.3505,3.9703,-.2579;1.1757,4.6428,1.063;.1237,4.9283,1.1936;1.7513,5.5784,1.0694;1.4867,4.0345,1.9124;.9219,4.7496,-1.459;1.5934,5.6121,-1.5781;-.0858,5.1584,-1.3194;.9494,4.1576,-2.3766;-3.1619,-2.3939,.2117;-4.0625,-2.2688,1.8051;-4.8801,-2.9968,1.8313;-4.4694,-1.26,1.9167;-3.3723,-2.4647,2.6302;-4.4464,-2.1849,-1.081;-5.2522,-2.9108,-.9307;-3.9977,-2.3368,-2.0666;-4.8536,-1.1713,-1.031;-2.6441,-4.1493,.0909;-1.9327,-4.3743,.8903;-2.1572,-4.319,-.8734;-3.5145,-4.8071,.181;-1.3855,-.9058,.0067;3.1211,-2.1927,-.5025;3.243,-3.2264,-.8118;4.0538,-.1204,.3204;4.9113,.4581,.6542;-1.5488,2.6316,-.2294;/R:/0/N:15,19,24,28,32,4,37,39,3,12,9,8,14,1,2,7,36,41,23/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,15.3,16.3,17.2,19.4 Gaussian 09 GINC-KIMIK6007 ACATAFFO opt freq EM64L-G09RevD.01 28-Mar-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FTS #p geom=checkpoint guess=read SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt=(ts,noeigentest,calcfc,modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm # scf(maxcyc=100) 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 0 500.01551099999995 AuxInfo=1/0/N:15,19,4,37,39,3,12,9,7,8,14,1,2,41;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.3,12.3,13.3;;/rA:41nC3C3C3C3HHC3C2CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBr/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;s7s23;s3s4;s37;s1s4;s39;s8;/rC:2.7976,.4889,.2775;1.6803,-.2612,-.1538;1.8607,-1.6017,-.5418;4.221,-1.4528,-.0616;1.0029,-2.1751,-.8817;5.2063,-1.908,-.0203;.3454,.353,-.1775;.0031,1.6087,-.2636;2.6205,1.936,.6666;2.0971,2.0041,1.6281;3.6019,2.4051,.8056;1.8609,2.6939,-.4045;2.0691,2.377,-1.4263;1.3505,3.9703,-.2579;1.1757,4.6428,1.063;.1237,4.9283,1.1936;1.7513,5.5784,1.0694;1.4867,4.0345,1.9124;.9219,4.7496,-1.459;1.5935,5.6121,-1.5781;-.0858,5.1584,-1.3194;.9494,4.1576,-2.3766;-3.1619,-2.3939,.2117;-4.0625,-2.2688,1.8051;-4.8801,-2.9968,1.8313;-4.4694,-1.26,1.9167;-3.3723,-2.4647,2.6302;-4.4464,-2.1849,-1.081;-5.2522,-2.9108,-.9307;-3.9977,-2.3368,-2.0666;-4.8536,-1.1713,-1.031;-2.6441,-4.1493,.0909;-1.9327,-4.3743,.8903;-2.1572,-4.319,-.8734;-3.5145,-4.8071,.181;-1.3855,-.9058,.0067;3.1211,-2.1927,-.5025;3.243,-3.2264,-.8118;4.0538,-.1204,.3204;4.9113,.4581,.6542;-1.5488,2.6316,-.2294;/R:/0/N:15,19,24,28,32,4,37,39,3,12,9,8,14,1,2,7,36,41,23/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,15.3,16.3,17.2,19.4 nproc=20 Mem=40000MB Chk=AC01-Br-TS1-3-6endo #p geom=checkpoint guess=read SCRF=(PCM,Solvent=Dichloromethane) B3LYP 1/5=1,10=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=100,38=6,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-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=100,38=5,53=9/2 7/30=1/1,2,3,16 1/5=1,11=1,14=-1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq Redundant internal coordinates found in file. B A 8 12 B A 8 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 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 79 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 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 78.9183361 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 3 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 4 7 7 8 8 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 2 9 39 3 7 5 37 6 37 39 8 36 12 14 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 1.4132 1.5089 1.3968 1.4071 1.4696 1.0863 1.3926 1.0861 1.397 1.3962 1.3044 2.1481 2.1561 2.719 1.8589 1.0968 1.0966 1.5162 1.0899 1.3825 1.4924 1.4946 1.0978 1.0985 1.0901 1.0995 1.0964 1.0924 1.8345 1.8343 1.8341 2.3264 1.095 1.0935 1.0935 1.095 1.0935 1.0935 1.0935 1.0935 1.0948 1.0859 1.087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 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 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 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 9 39 39 3 7 7 5 37 37 37 39 39 8 36 36 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 40 119.6677 119.2649 121.0627 119.2418 120.0832 120.6702 119.2074 120.8294 119.962 120.2858 119.8839 119.8294 129.9244 119.0519 110.999 138.3827 109.975 109.7478 110.8568 106.8253 110.4358 108.9081 114.9158 124.8606 116.0021 123.5811 120.1368 116.2778 109.5528 109.1257 113.8809 106.2526 109.0091 108.7378 108.7163 110.8362 112.6617 106.4228 108.5865 109.397 105.1012 105.134 114.0677 105.0915 113.5588 113.0035 110.0001 109.5279 109.4658 109.4577 109.5197 108.85 110.0632 109.3947 109.5195 109.4894 109.5228 108.8307 109.4223 109.411 110.1956 108.8507 109.4745 109.4648 119.7882 119.8362 120.3753 121.0403 119.1306 119.8288 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 7 7 36 36 23 23 5 5 -1 -2 176.318 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5485 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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 36 2 2 2 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 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 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 23 23 23 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 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 36 8 36 4 38 4 38 3 38 3 38 1 40 1 40 41 41 24 28 32 24 28 32 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 35 178.6479 -2.1389 -0.5708 178.6425 72.4753 -170.2852 -49.9393 -108.3205 8.9191 129.265 0.3165 -179.8911 -178.8909 0.9015 -179.4581 0.1289 1.3334 -179.0796 24.243 -153.7705 -156.5552 25.4313 0.5757 -179.5999 -179.8403 -0.0159 179.5196 -0.3039 -0.8326 179.3439 -179.9625 0.2466 0.3883 -179.4027 -176.0943 2.0456 109.5092 -128.6295 -9.6075 -68.8888 52.9725 171.9944 -35.1427 168.977 -157.2887 46.8309 85.7013 -70.179 -15.8901 164.898 -171.5376 9.2505 -122.4602 121.5944 -0.099 56.7796 -59.1658 179.1408 -113.4613 129.9014 6.946 67.2709 -49.3663 -172.3218 55.0836 -65.262 175.4665 -55.547 -175.8926 64.8358 -179.8918 59.7626 -59.5089 -54.6465 -174.9865 65.8135 56.0147 -64.3253 176.4747 -179.9896 59.6704 -59.5296 -64.7508 176.0735 55.671 -175.3884 65.4358 -54.9667 60.2639 -58.9118 -179.3143 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-06 216 246 Berny optimization. saddle point Step number 7 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01310 0.00057 0.00163 0.00177 0.00182 0.00202 0.00294 0.00546 0.00639 0.00943 0.01144 0.01430 0.01640 0.01742 0.01774 0.01837 0.02123 0.02189 0.02237 0.02500 0.02600 0.02695 0.02787 0.02932 0.03118 0.03831 0.04050 0.04060 0.04193 0.04216 0.04360 0.04624 0.04883 0.05336 0.05406 0.05465 0.05752 0.06042 0.06314 0.06814 0.07292 0.07708 0.07808 0.08609 0.09964 0.11181 0.11432 0.11444 0.11497 0.11617 0.11683 0.12107 0.12463 0.12506 0.12561 0.12609 0.12739 0.12796 0.12833 0.13193 0.13628 0.13984 0.14276 0.14414 0.14624 0.15207 0.15296 0.15774 0.16310 0.18265 0.19133 0.19298 0.19646 0.20525 0.21451 0.21565 0.21677 0.21964 0.22407 0.23916 0.25706 0.28019 0.29630 0.31959 0.32650 0.33215 0.33285 0.33399 0.33435 0.33966 0.34211 0.34253 0.34330 0.34386 0.34500 0.34564 0.34606 0.34610 0.35067 0.35080 0.35099 0.35148 0.35229 0.35457 0.36045 0.36098 0.36341 0.36426 0.36869 0.40167 0.43118 0.46122 0.47018 0.50741 0.52090 0.64842 0.75626 2.025925462e-09 -2.46197802e-08 Linear search 1 2 0.00030914 0.00000007 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.67123 2.85263 2.64004 2.65837 2.76563 2.05262 2.63118 2.05238 2.63990 2.63872 2.43367 4.10011 4.37328 5.35944 3.46904 2.07358 2.07279 2.86437 2.05888 2.58255 2.83066 2.83393 2.07527 2.07506 2.06161 2.07622 2.07384 2.06572 3.46523 3.46437 3.46418 4.38519 2.06920 2.06634 2.06630 2.06917 2.06624 2.06630 2.06619 2.06627 2.06887 2.05187 2.05389 2.09571 2.07414 2.11325 2.08873 2.08651 2.10787 2.08168 2.10582 2.09566 2.09848 2.09154 2.09315 2.34972 2.07968 1.85298 2.54579 1.91539 1.90931 1.94498 1.85963 1.92690 1.90558 2.01109 2.19295 2.03986 2.16011 2.10296 2.02007 1.91634 1.91210 1.98453 1.85669 1.89660 1.89310 1.91143 1.93211 1.96349 1.85774 1.89539 1.90033 1.83869 1.83866 1.98501 1.83815 1.98399 1.96551 1.91820 1.91195 1.91032 1.91075 1.91194 1.90055 1.91806 1.90947 1.91236 1.91143 1.91187 1.90053 1.90935 1.90988 1.92164 1.90061 1.91139 1.91080 2.08946 2.09201 2.10172 2.11498 2.07747 2.09073 3.05213 3.10036 3.11833 -0.03675 -0.00879 3.11932 1.22611 -3.02265 -0.91378 -1.93029 0.10414 2.21300 0.00471 -3.14062 -3.12226 0.01560 -3.13247 0.00177 0.02278 -3.12617 0.41889 -2.67280 -2.73633 0.45515 0.00946 -3.13493 -3.13954 -0.00074 3.13383 -0.00496 -0.01357 3.13084 -3.14087 0.00448 0.00650 -3.13133 -3.04250 0.05373 1.89604 -2.24662 -0.17069 -1.20716 0.93337 3.00930 -0.52376 2.92625 -2.65703 0.79298 1.58728 -1.24589 -0.20763 2.94528 -3.03628 0.11663 -2.12760 2.12255 0.00129 1.00316 -1.02987 3.13206 -2.03908 2.20099 0.07045 1.11295 -0.93016 -3.06070 0.96514 -1.13490 3.06561 -0.97331 -3.07335 1.12717 -3.13400 1.04915 -1.03352 -0.95414 -3.05336 1.14744 0.98467 -1.11455 3.08625 -3.13882 1.04514 -1.03724 -1.12884 3.07343 0.97250 -3.06766 1.13461 -0.96633 1.04416 -1.03676 -3.13769 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00004 0.00000 0.00006 -0.00004 -0.00001 -0.00001 0.00007 -0.00007 -0.00007 0.00008 -0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00012 0.00015 -0.00008 -0.00013 -0.00002 -0.00008 0.00036 0.00035 0.00023 0.00030 0.00030 0.00018 0.00001 0.00000 0.00007 0.00005 0.00001 0.00002 0.00006 0.00007 0.00004 -0.00012 -0.00001 -0.00017 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00010 0.00005 0.00019 0.00023 0.00014 -0.00001 0.00004 -0.00005 -0.00031 -0.00025 -0.00043 -0.00037 -0.00042 -0.00035 -0.00005 -0.00019 0.00003 -0.00012 -0.00054 -0.00054 -0.00056 -0.00040 -0.00040 -0.00043 0.00024 0.00026 0.00025 0.00010 0.00013 0.00012 -0.00008 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 -0.00032 -0.00032 -0.00033 -0.00032 -0.00032 -0.00032 -0.00035 -0.00035 -0.00035 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00007 -0.00052 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00004 0.00000 0.00006 -0.00004 -0.00001 -0.00001 0.00007 -0.00007 -0.00007 0.00008 -0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00012 0.00015 -0.00008 -0.00013 -0.00002 -0.00008 0.00036 0.00035 0.00023 0.00030 0.00030 0.00018 0.00001 0.00000 0.00007 0.00005 0.00001 0.00002 0.00006 0.00007 0.00004 -0.00012 -0.00001 -0.00017 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00010 0.00005 0.00019 0.00023 0.00014 -0.00001 0.00004 -0.00005 -0.00031 -0.00025 -0.00043 -0.00037 -0.00042 -0.00035 -0.00005 -0.00019 0.00003 -0.00012 -0.00054 -0.00054 -0.00056 -0.00040 -0.00040 -0.00043 0.00024 0.00026 0.00025 0.00010 0.00013 0.00012 -0.00008 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 -0.00032 -0.00032 -0.00033 -0.00032 -0.00032 -0.00032 -0.00035 -0.00035 -0.00035 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 2.67123 2.85265 2.64005 2.65838 2.76563 2.05262 2.63117 2.05238 2.63991 2.63872 2.43367 4.10015 4.37321 5.35892 3.46905 2.07358 2.07280 2.86435 2.05888 2.58251 2.83066 2.83394 2.07527 2.07506 2.06161 2.07621 2.07383 2.06572 3.46523 3.46437 3.46418 4.38519 2.06920 2.06634 2.06630 2.06917 2.06624 2.06630 2.06619 2.06627 2.06887 2.05187 2.05389 2.09574 2.07413 2.11322 2.08873 2.08651 2.10787 2.08167 2.10583 2.09566 2.09848 2.09154 2.09315 2.34977 2.07968 1.85294 2.54580 1.91545 1.90927 1.94497 1.85962 1.92697 1.90551 2.01101 2.19302 2.03984 2.16015 2.10294 2.02004 1.91634 1.91210 1.98452 1.85670 1.89658 1.89312 1.91140 1.93211 1.96350 1.85773 1.89541 1.90033 1.83867 1.83867 1.98504 1.83815 1.98398 1.96549 1.91821 1.91195 1.91032 1.91076 1.91194 1.90055 1.91805 1.90948 1.91236 1.91143 1.91187 1.90053 1.90935 1.90988 1.92164 1.90061 1.91140 1.91080 2.08946 2.09201 2.10172 2.11498 2.07747 2.09073 3.05201 3.10051 3.11825 -0.03688 -0.00881 3.11925 1.22647 -3.02229 -0.91355 -1.92999 0.10443 2.21318 0.00472 -3.14063 -3.12219 0.01565 -3.13246 0.00179 0.02284 -3.12610 0.41893 -2.67292 -2.73635 0.45498 0.00947 -3.13492 -3.13953 -0.00073 3.13382 -0.00496 -0.01359 3.13082 -3.14087 0.00450 0.00651 -3.13131 -3.04260 0.05378 1.89622 -2.24639 -0.17054 -1.20716 0.93341 3.00925 -0.52408 2.92600 -2.65747 0.79261 1.58687 -1.24624 -0.20767 2.94509 -3.03626 0.11651 -2.12815 2.12201 0.00073 1.00276 -1.03027 3.13164 -2.03885 2.20125 0.07070 1.11306 -0.93003 -3.06058 0.96506 -1.13498 3.06553 -0.97338 -3.07342 1.12709 -3.13407 1.04907 -1.03360 -0.95446 -3.05368 1.14712 0.98435 -1.11487 3.08593 -3.13917 1.04479 -1.03759 -1.12889 3.07338 0.97245 -3.06771 1.13456 -0.96637 1.04413 -1.03678 -3.13771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001357 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.129693e-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 1 1 1 2 2 3 3 4 4 4 7 7 8 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 2 9 39 3 7 5 37 6 37 39 8 36 12 14 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 1.4136 1.5095 1.3971 1.4068 1.4635 1.0862 1.3924 1.0861 1.397 1.3964 1.2878 2.1697 2.3142 2.8361 1.8357 1.0973 1.0969 1.5158 1.0895 1.3666 1.4979 1.4996 1.0982 1.0981 1.091 1.0987 1.0974 1.0931 1.8337 1.8333 1.8332 2.3205 1.095 1.0935 1.0934 1.095 1.0934 1.0934 1.0934 1.0934 1.0948 1.0858 1.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 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 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 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 9 39 39 3 7 7 5 37 37 37 39 39 8 36 36 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 40 120.0753 118.8392 121.0802 119.6757 119.548 120.7718 119.2712 120.6549 120.0726 120.2339 119.8364 119.9288 134.6289 119.1571 106.1679 145.8633 109.7436 109.3955 111.4392 106.5492 110.4032 109.1817 115.2267 125.6466 116.8755 123.7653 120.4905 115.7413 109.798 109.5555 113.705 106.3807 108.6669 108.4666 109.5167 110.7015 112.4995 106.4408 108.5978 108.8811 105.3491 105.3476 113.7327 105.3184 113.674 112.6156 109.905 109.5469 109.4531 109.4782 109.5461 108.8934 109.8968 109.4045 109.5703 109.5167 109.542 108.8923 109.3977 109.4281 110.1021 108.8969 109.5148 109.4809 119.7171 119.8631 120.4196 121.1793 119.0302 119.7902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 7 36 23 5 -1 174.8744 -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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 36 2 2 2 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 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 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 23 23 23 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 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 36 8 36 4 38 4 38 3 38 3 38 1 40 1 40 41 41 24 28 32 24 28 32 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 34 178.667 -2.1055 -0.5035 178.724 70.251 -173.185 -52.3559 -110.5974 5.9666 126.7957 0.2697 -179.9445 -178.8921 0.8937 -179.4772 0.1017 1.305 -179.1161 24.0008 -153.1404 -156.7804 26.0784 0.5421 -179.618 -179.8824 -0.0425 179.555 -0.284 -0.7773 179.3837 -179.9588 0.257 0.3722 -179.412 -174.3224 3.0785 108.6349 -128.7219 -9.7796 -69.1651 53.4781 172.4204 -30.0095 167.6616 -152.2369 45.4343 90.9446 -71.3842 -11.8962 168.7522 -173.9662 6.6822 -121.9027 121.6131 0.0742 57.477 -59.0072 179.4539 -116.831 126.1075 4.0365 63.7675 -53.2941 -175.3651 55.2984 -65.0249 175.6468 -55.7664 -176.0897 64.582 -179.5648 60.1118 -59.2165 -54.668 -174.9446 65.7437 56.4176 -63.859 176.8293 -179.8413 59.8821 -59.4296 -64.6776 176.0948 55.72 -175.7642 65.0082 -55.3666 59.8258 -59.4018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 2 3 4 7 8 9 12 14 15 19 24 28 32 37 39 5 6 10 11 13 16 17 18 20 21 22 25 26 27 29 30 31 33 34 35 38 40 23 6-31G* 41 LANL2DZ D 1 1.0 4.2800000000e-01 1.0000000000e+00 36 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 15 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 35 7 F and up 1 2 2 2 213.6143969 41.0585380 8.7086530 2.6074661 -28.00000000 -134.92688520 -41.92719130 -5.93364200 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 54.1980682 32.9053558 13.6744890 3.0341152 3.00000000 27.34306420 118.80288470 43.43548760 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.2563340 26.0095593 28.2012995 9.4341061 2.5321764 5.00000000 25.05042520 92.61574630 95.82490160 26.26849830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 87.6328721 61.7373377 32.4385104 8.7537199 1.6633189 3.00000000 22.55335570 178.12419880 76.99241620 9.48182700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 41 41 41 1.00e+00 60 F Grimme-D3 -0.0497464782 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.413155 0.000000 2.433057 1.407130 0.000000 2.431410 2.807819 2.413306 0.000000 3.414952 2.156838 1.086327 3.398591 0.000000 3.411142 3.893877 3.399824 1.086082 4.298991 0.000000 2.497767 1.469625 2.499904 4.277284 2.705496 5.363310 0.000000 3.058764 2.514295 3.719485 5.215854 3.962225 6.284892 1.304373 0.000000 1.508852 2.526742 3.814770 3.817865 4.681340 4.683414 2.897319 2.797026 0.000000 2.147169 2.912043 4.214925 4.395050 4.996178 5.261996 3.009094 2.849519 1.096821 0.000000 2.144100 3.423668 4.571759 4.002340 5.529869 4.675340 3.972663 3.837798 1.096563 1.761176 0.000000 2.490858 2.971187 4.297758 4.783659 4.967023 5.702368 2.797856 2.156134 1.516169 2.159412 2.139799 0.000000 2.645481 2.954760 4.081139 4.600129 4.706956 5.493682 2.937207 2.492087 2.208839 3.077215 2.707681 1.089897 0.000000 3.807981 4.245615 5.602498 6.139163 6.186816 7.034099 3.755220 2.718967 2.570252 2.824958 2.941035 1.382485 2.102448 0.000000 4.527887 5.077794 6.483651 6.906176 7.091952 7.767355 4.542097 3.512937 3.093751 2.851513 3.310561 2.533980 3.482574 1.492429 0.000000 5.262714 5.582885 6.976285 7.686470 7.452393 8.604670 4.781439 3.627337 3.932589 3.554396 4.314447 3.250220 4.142120 2.128213 1.097839 0.000000 5.255914 5.966754 7.359462 7.537747 8.030227 8.316933 5.553052 4.537826 3.766332 3.634245 3.683013 3.241129 4.071694 2.123273 1.098484 1.756971 0.000000 4.118559 4.770719 6.158722 6.440860 6.826501 7.272174 4.384538 3.580644 2.690998 2.139212 2.890371 2.702850 3.772752 2.175496 1.090061 1.781310 1.778823 0.000000 4.968624 5.233277 6.485499 7.162954 6.949285 8.046766 4.615728 3.484046 3.914107 4.295264 4.219903 2.493941 2.635618 1.494565 2.536944 2.775818 2.787033 3.492379 0.000000 5.580278 6.044109 7.292684 7.688748 7.840559 8.487113 5.583633 4.503771 4.427997 4.852914 4.472179 3.156662 3.273351 2.120684 2.844120 3.210885 2.652396 3.831898 1.099525 0.000000 5.715625 5.818088 7.077599 7.989999 7.426860 8.923502 4.958020 3.704470 4.653258 4.837659 5.069101 3.271187 3.520125 2.145113 2.744680 2.532246 3.042688 3.765742 1.096391 1.758602 0.000000 4.890762 5.000123 6.112811 6.894955 6.507049 7.775968 4.435761 3.443432 4.121863 4.689648 4.498175 2.619663 2.308112 2.164519 3.481015 3.744618 3.812736 4.324324 1.092395 1.779876 1.786319 0.000000 6.620479 5.303689 5.140200 7.447682 4.311514 8.385456 4.471933 5.124850 7.238156 7.000368 8.314528 7.175927 7.266920 7.815740 8.309950 8.085427 9.403896 8.113387 8.396383 9.482233 8.297270 8.156286 0.000000 7.549850 6.391248 6.406051 8.530421 5.734672 9.453722 5.498596 5.986987 7.977427 7.498656 9.032576 8.037269 8.344006 8.513725 8.704075 8.348476 9.793923 8.398698 9.206383 10.273479 8.985585 9.159976 1.834547 0.000000 8.573879 7.379897 7.281206 9.423239 6.530340 10.312529 6.523965 7.031683 9.052473 8.586654 10.108198 9.100729 9.369135 9.577329 9.778889 9.394225 10.866903 9.485894 10.222331 11.297914 9.970928 10.142726 2.436938 1.094985 0.000000 7.652112 6.565318 6.799340 8.914859 6.214104 9.888902 5.492699 5.743361 7.876751 7.338642 8.933774 7.816226 8.194824 8.121309 8.212125 7.740410 9.283212 7.969117 8.750810 9.807979 8.419261 8.783292 2.429517 1.093534 1.786770 0.000000 7.233710 6.175327 6.179826 8.119611 5.617789 8.995895 5.444628 6.029936 7.689928 7.133590 8.699584 7.950262 8.337032 8.488537 8.582403 8.303154 9.663284 8.146496 9.338547 10.373169 9.193083 9.359519 2.428640 1.093489 1.787416 1.778825 0.000000 7.840288 6.488203 6.356872 8.757806 5.452966 9.714693 5.497112 5.903994 8.365188 8.228203 9.455215 8.002610 7.961247 8.495171 9.100676 8.755401 10.163874 9.101837 8.777760 9.875189 8.543747 8.427362 1.834325 2.912683 3.054298 3.137271 3.873632 0.000000 8.821437 7.462192 7.242833 9.624132 6.298478 10.545836 6.523270 6.963415 9.382022 9.204100 10.472250 9.071155 9.044794 9.560252 10.116832 9.739849 11.185540 10.086334 9.852987 10.950886 9.589329 9.513856 2.437572 3.051500 2.788239 3.383158 4.051292 1.094963 0.000000 7.723737 6.340923 6.098069 8.505861 5.141687 9.438484 5.446674 5.901187 8.338334 8.345076 9.406825 7.898966 7.709482 8.464900 9.234367 8.966404 10.273075 9.300821 8.648085 9.730588 8.487600 8.169909 2.427467 3.872779 4.050626 4.153165 4.739971 1.093481 1.787057 0.000000 7.937789 6.655010 6.745770 9.130562 5.943780 10.137269 5.484597 5.648357 8.270316 8.091017 9.362541 7.772748 7.789064 8.094679 8.633681 8.180873 9.674387 8.715668 8.282288 9.374276 7.929662 7.992626 2.429173 3.142178 3.394944 2.973937 4.155873 1.093494 1.787436 1.778571 0.000000 7.152569 5.820407 5.213749 7.377223 4.259535 8.164737 5.411023 6.347214 8.067018 7.918613 9.081918 8.207837 8.191939 9.055691 9.635137 9.553950 10.719328 9.346412 9.711263 10.771514 9.755334 9.381145 1.834089 2.913134 3.058905 3.874720 3.133008 2.912130 3.062693 3.126092 3.874131 0.000000 6.811969 5.573342 4.912081 6.878232 4.073632 7.607690 5.355165 6.393407 7.784710 7.580734 8.752087 8.125750 8.183023 9.040522 9.539445 9.532018 10.614199 9.134896 9.844540 10.874513 9.958283 9.579858 2.427609 3.131466 3.386750 4.145793 2.957376 3.872740 4.059193 4.142357 4.741524 1.093452 0.000000 6.999353 5.631189 4.861810 7.039588 3.818725 7.794945 5.345542 6.338481 8.020140 8.021061 9.011035 8.096022 7.937493 9.021954 9.755607 9.746138 10.817102 9.529976 9.595004 10.639088 9.711393 9.152253 2.427503 3.873980 4.059283 4.742243 4.146069 3.136533 3.400827 2.956438 4.147691 1.093521 1.778792 0.000000 8.240159 6.911132 6.299990 8.434957 5.335145 9.192212 6.454013 7.330352 9.129257 8.942942 10.151276 9.246779 9.239683 10.045121 10.586668 10.442239 11.678077 10.304616 10.663169 11.736497 10.645164 10.336081 2.439027 3.062852 2.804607 4.062911 3.392012 3.055688 2.802092 3.374587 4.059738 1.094794 1.786732 1.786682 0.000000 4.417794 3.136941 3.364893 5.633551 2.846888 6.667545 2.148147 2.885155 4.955731 4.819211 6.039369 4.864775 4.976400 5.597545 6.201864 6.141945 7.281100 6.024017 6.281453 7.339525 6.342159 6.063856 2.326389 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500.01551099999995 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3.486748 2.148686 2.767812 2.561360 3.086780 3.783201 1.097429 1.758967 0.000000 4.889171 5.019130 6.126822 6.879997 6.528749 7.753115 4.473607 3.559615 4.124737 4.684935 4.529805 2.617891 2.308420 2.167610 3.486288 3.767334 3.809143 4.331377 1.093131 1.779918 1.782050 0.000000 6.610242 5.298099 5.127160 7.425641 4.301653 8.360929 4.484951 5.053829 7.236144 6.960987 8.303450 7.248450 7.290991 7.871972 8.371091 8.131370 9.464661 8.185114 8.447871 9.537442 8.281813 8.247677 0.000000 7.526052 6.376330 6.384444 8.493207 5.719906 9.412366 5.505980 5.910874 7.962093 7.447648 8.998725 8.102826 8.362089 8.570095 8.766220 8.398083 9.854722 8.469498 9.260522 10.322329 8.983446 9.254800 1.833719 0.000000 8.546502 7.361648 7.253600 9.377371 6.509851 10.260817 6.531305 6.957356 9.035672 8.533917 10.072079 9.168507 9.389771 9.638202 9.845077 9.450404 10.931752 9.558396 10.284020 11.353366 9.977527 10.246552 2.434893 1.094974 0.000000 7.644119 6.565000 6.791146 8.894341 6.209461 9.864710 5.512665 5.677728 7.877584 7.301616 8.918898 7.897955 8.229683 8.196347 8.292091 7.807993 9.360860 8.057709 8.821988 9.867364 8.436430 8.896826 2.428973 1.093461 1.786927 0.000000 7.191121 6.144829 6.146961 8.066722 5.596460 8.938974 5.436233 5.943835 7.653299 7.066222 8.637237 7.992014 8.332329 8.521100 8.622723 8.330243 9.703044 8.196301 9.369115 10.401005 9.171614 9.426926 2.427682 1.093437 1.787656 1.779206 0.000000 7.849269 6.498110 6.353765 8.750295 5.446892 9.704158 5.525602 5.849798 8.386040 8.205767 9.476965 8.100912 8.013925 8.580039 9.186454 8.828825 10.248719 9.194915 8.860673 9.956809 8.556695 8.556573 1.833268 2.916004 3.059192 3.139618 3.875890 0.000000 8.822253 7.464845 7.231321 9.605109 6.285587 10.522489 6.547378 6.906286 9.396088 9.175397 10.484253 9.166240 9.094271 9.644744 10.202822 9.815594 11.270707 10.178029 9.938360 11.033762 9.607981 9.645867 2.434362 3.053566 2.792369 3.383753 4.053247 1.094959 0.000000 7.738486 6.354331 6.098095 8.504629 5.136482 9.434815 5.475818 5.854060 8.364728 8.327779 9.439790 7.997941 7.765020 8.547574 9.317057 9.036057 10.355811 9.390906 8.728856 9.815673 8.493898 8.296189 2.426592 3.875092 4.054194 4.155386 4.740702 1.093408 1.787296 0.000000 7.960578 6.677578 6.754003 9.137112 5.946452 10.141199 5.524572 5.604639 8.306033 8.080921 9.402341 7.887122 7.858935 8.198491 8.736436 8.271839 9.775387 8.824700 8.383822 9.467644 7.962873 8.143379 2.428866 3.146468 3.401258 2.977757 4.158922 1.093438 1.787599 1.779152 0.000000 7.106367 5.779675 5.164171 7.313734 4.217483 8.097497 5.393834 6.261327 8.030681 7.852462 9.031327 8.243333 8.179395 9.075999 9.663929 9.570756 10.748967 9.384688 9.730604 10.803013 9.710630 9.434763 1.833164 2.915892 3.063097 3.876797 3.134055 2.914967 3.067473 3.125648 3.876576 0.000000 6.742066 5.511635 4.844392 6.792072 4.019525 7.518081 5.318965 6.295500 7.723747 7.495887 8.669797 8.134525 8.144248 9.035047 9.544805 9.525719 10.620930 9.150173 9.838714 10.883096 9.893162 9.604274 2.426386 3.133966 3.391530 4.147171 2.958436 3.874621 4.063955 4.140702 4.742708 1.093380 0.000000 6.958867 5.593323 4.814812 6.983401 3.776056 7.736155 5.327696 6.257471 7.988784 7.960584 8.971163 8.129565 7.923793 9.037438 9.779911 9.757880 10.842916 9.564745 9.608257 10.670030 9.656890 9.197463 2.426828 3.875933 4.062517 4.743177 4.146896 3.136517 3.403124 2.953136 4.146822 1.093422 1.779167 0.000000 8.193315 6.871182 6.248446 8.364889 5.291663 9.115816 6.441402 7.247741 9.094285 8.876838 10.100337 9.289129 9.234342 10.075343 10.624431 10.470273 11.716139 10.349537 10.695161 11.777418 10.614849 10.404771 2.436929 3.065590 2.809237 4.065839 3.392480 3.061602 2.810603 3.377146 4.065961 1.094799 1.787121 1.786782 0.000000 4.428663 3.153327 3.381804 5.645110 2.865416 6.679130 2.169684 2.814638 4.966846 4.791432 6.047245 4.937743 5.000888 5.642753 6.250711 6.166735 7.331598 6.088516 6.314484 7.384554 6.301545 6.132369 2.320545 3.488934 4.450758 3.634809 3.625205 3.487433 4.449515 3.628642 3.627122 3.466569 3.601562 3.598127 4.435242 0.000000 2.816666 2.432068 1.392358 1.396977 2.152716 2.158479 3.773397 4.940802 4.326023 4.819082 4.803980 5.066008 4.770364 6.417067 7.290955 7.905550 8.073506 6.897271 7.346308 8.079694 8.011073 6.967456 6.307415 7.514383 8.333451 8.004860 7.171478 7.580588 8.395198 7.285726 8.060691 6.057518 5.599048 5.648186 7.099172 4.729667 0.000000 3.902451 3.413806 2.150164 2.160223 2.477305 2.493628 4.643922 5.856661 5.411743 5.886424 5.869429 6.112593 5.748797 7.462505 8.364024 8.955517 9.153622 7.974393 8.332942 9.077552 8.982408 7.888029 6.519179 7.787303 8.503187 8.396059 7.455237 7.750275 8.476242 7.392358 8.353906 5.966786 5.491653 5.454535 6.941213 5.258736 1.085805 0.000000 1.397051 2.419709 2.783914 1.396351 3.870090 2.153690 3.758371 4.495599 2.531381 3.183580 2.602637 3.633108 3.623419 4.922877 5.611676 6.437519 6.209851 5.133285 6.053632 6.575810 6.867688 5.918188 7.547578 8.491927 9.465719 8.729027 8.069786 8.858792 9.785225 8.692071 9.085169 7.760848 7.282789 7.539984 8.840370 5.514187 2.418225 3.405131 0.000000 2.146326 3.403326 3.870776 2.153856 4.956952 2.476688 4.629363 5.187677 2.725426 3.377843 2.337368 3.904548 3.996783 5.061919 5.612076 6.545941 6.042734 5.090059 6.222339 6.579023 7.108928 6.185336 8.554337 9.412872 10.406270 9.601717 8.946787 9.878628 10.814411 9.734080 10.059440 8.806756 8.295208 8.614627 9.881737 6.483861 3.402006 4.302405 1.086869 0.000000 4.881018 4.357961 5.468274 7.085366 5.507012 8.154913 2.990332 1.835737 4.324464 4.098079 5.273032 3.477015 3.851981 3.239443 3.653941 3.183298 4.635480 4.009715 3.512141 4.549385 3.078184 3.717204 5.342874 5.911971 6.905665 5.365661 6.142775 5.755119 6.773544 5.906677 5.181736 6.905628 7.115613 7.034670 7.744633 3.571335 6.741240 7.614646 6.275409 6.878878 0.000000 0.2849373 0.1499003 0.1046188 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= 351 351 351 351 351 MxSgAt= 41 MxSgA2= 41. -10.22461 -10.21715 -10.21327 -10.20535 -10.20506 -10.20435 -10.20429 -10.20420 -10.20417 -10.20307 -10.20155 -10.20069 -6.61503 -4.77643 -4.77643 -4.77459 -4.17860 -2.36755 -2.34644 -2.34591 -0.89408 -0.86750 -0.85087 -0.80990 -0.80285 -0.79038 -0.74621 -0.73949 -0.73078 -0.72339 -0.72335 -0.67784 -0.62780 -0.61163 -0.58143 -0.56240 -0.54914 -0.51384 -0.50175 -0.49633 -0.47722 -0.47587 -0.47281 -0.46228 -0.45838 -0.45820 -0.44722 -0.43368 -0.43180 -0.43168 -0.42798 -0.42539 -0.41840 -0.41739 -0.40714 -0.40494 -0.39398 -0.38547 -0.38035 -0.37615 -0.37397 -0.36730 -0.36299 -0.35870 -0.33974 -0.33352 -0.32343 -0.32045 -0.31351 -0.29965 -0.28052 -0.27274 -0.26273 -0.24647 -0.13022 -0.06034 -0.03287 -0.02558 -0.02512 -0.01566 -0.01470 0.00241 0.02350 0.03272 0.04828 0.05211 0.05876 0.08568 0.08838 0.08934 0.09314 0.09496 0.10203 0.10763 0.11200 0.11534 0.12235 0.13042 0.13644 0.13716 0.13825 0.14507 0.15194 0.15483 0.15951 0.16346 0.16631 0.16695 0.17030 0.17979 0.18429 0.18822 0.19042 0.19854 0.19989 0.20729 0.22296 0.22486 0.23787 0.24658 0.24962 0.26280 0.27062 0.28943 0.31050 0.31792 0.32686 0.34425 0.35252 0.36287 0.38653 0.39030 0.39303 0.39770 0.43949 0.44945 0.45354 0.46134 0.47122 0.47269 0.48473 0.49184 0.49236 0.51174 0.51401 0.53367 0.54855 0.55161 0.55718 0.56069 0.56266 0.56833 0.58912 0.59064 0.59685 0.60640 0.61395 0.61509 0.61943 0.62146 0.62677 0.63758 0.64080 0.65421 0.65824 0.66579 0.67438 0.68227 0.68672 0.68939 0.69480 0.70312 0.71229 0.71563 0.71755 0.72617 0.74339 0.76233 0.77179 0.77377 0.77582 0.79021 0.79937 0.80688 0.81078 0.81748 0.82383 0.83317 0.84756 0.84776 0.85340 0.85884 0.86489 0.87045 0.87529 0.87899 0.88687 0.88747 0.89323 0.90131 0.90821 0.90908 0.91698 0.92028 0.92342 0.93007 0.93405 0.94210 0.94498 0.95149 0.96327 0.97488 0.99529 1.00417 1.01627 1.01951 1.02840 1.03097 1.04162 1.07381 1.08843 1.10661 1.11594 1.12657 1.14266 1.18353 1.20565 1.21256 1.22620 1.24744 1.25196 1.27419 1.28720 1.30718 1.32237 1.32660 1.34325 1.37874 1.38739 1.39290 1.41081 1.42822 1.43694 1.44123 1.45047 1.48450 1.48681 1.51120 1.54069 1.57951 1.61949 1.66794 1.67788 1.68720 1.70021 1.72552 1.75271 1.76863 1.78057 1.79020 1.79456 1.80257 1.80537 1.82909 1.83878 1.85196 1.86706 1.88330 1.90024 1.90334 1.91755 1.92840 1.94049 1.96809 2.00652 2.01303 2.04200 2.05045 2.07918 2.08022 2.09496 2.12021 2.12763 2.16669 2.19287 2.19740 2.20645 2.20701 2.21115 2.21648 2.23103 2.23919 2.23953 2.24052 2.25419 2.25617 2.26084 2.27128 2.28228 2.28746 2.29815 2.32555 2.37515 2.37677 2.41350 2.44033 2.47328 2.48722 2.54805 2.55419 2.61945 2.63532 2.66177 2.68227 2.69840 2.72883 2.74690 2.77610 2.78272 2.86124 2.89640 2.95459 3.01972 3.15884 3.40621 19.80673 43.62577 43.69576 43.88602 87.88758 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H Br 0.127714 0.100756 -0.188423 -0.126285 0.188235 0.156388 -0.103271 -0.079343 -0.373270 0.194524 0.191956 -0.209993 0.199155 0.234584 -0.520881 0.200741 0.206352 0.191221 -0.514114 0.205818 0.195282 0.191231 0.663786 -0.655520 0.207843 0.219651 0.220390 -0.655220 0.207802 0.220212 0.219899 -0.656902 0.220611 0.220088 0.208073 -0.106514 -0.150012 0.156106 -0.206459 0.152385 0.045404 1.00000 -4.1641 1.9391 0.3807 4.6092 -90.4579 -75.2164 -141.1278 32.4076 -1.4613 -1.1313 11.8095 27.0510 -38.8604 32.4076 -1.4613 -1.1313 -20.9901 42.0417 13.2559 -0.0210 -98.0572 19.3285 6.0337 -19.1165 -4.9783 11.0900 -4769.2739 -4412.3367 -617.1413 -678.9315 77.8404 -581.9228 62.0566 58.1493 88.5406 -1456.1167 -1039.9594 -978.9338 32.4185 -12.2872 -272.0171 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= 350 350 350 350 351 MxSgAt= 41 MxSgA2= 41. 1 Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5242879251 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1608238707. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 120 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 1.66D-01 1.20D-01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 4.71D-02 4.13D-02. 120 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 3.70D-04 3.03D-03. 120 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 1.21D-06 1.06D-04. 120 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 2.06D-09 5.40D-06. 90 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 1.97D-12 1.72D-07. 14 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 1.95D-15 4.22D-09. 1 vectors produced by pass 7 Test12= 2.02D-14 1.00D-09 XBig12= 1.61D-17 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 705 with 126 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 465.901 34.459 595.207 10.221 10.500 255.424 -1.63826984e+00 7.62896380e-01 1.49795749e-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 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 35 -0.000001167 0.000000995 -0.000000918 -0.000007638 -0.000009287 -0.000000984 0.000002621 0.000002155 -0.000003045 0.000002703 0.000005418 -0.000002946 0.000002071 0.000000717 -0.000002988 -0.000000084 0.000002203 -0.000004485 0.000016020 0.000025220 0.000000989 0.007080332 0.004261426 -0.000530119 0.000000553 0.000001172 0.000000280 -0.000000697 -0.000001340 0.000001422 -0.000000961 -0.000000118 0.000002722 -0.006972638 -0.004066638 0.000532023 -0.000002051 0.000003053 0.000002176 -0.000115696 -0.000203518 0.000002173 -0.000005385 -0.000002463 0.000005135 -0.000001122 -0.000000993 0.000006449 -0.000001697 -0.000000174 0.000006450 -0.000000962 -0.000000992 0.000004095 -0.000005678 0.000002825 0.000006703 -0.000002142 0.000002246 0.000005402 -0.000001820 0.000001504 0.000006237 -0.000002976 0.000003341 0.000004608 0.000007971 0.000004064 -0.000005763 0.000003093 -0.000003936 -0.000001252 0.000001871 -0.000004510 -0.000001519 0.000001386 -0.000004709 -0.000000859 0.000002472 -0.000004709 -0.000002610 0.000000925 -0.000001171 -0.000001020 0.000001356 -0.000001652 -0.000002161 0.000000673 0.000000385 -0.000001588 0.000000020 -0.000001562 -0.000000202 0.000002188 -0.000001098 -0.000004462 0.000002577 -0.000002295 -0.000005387 0.000001872 0.000000379 -0.000004942 0.000003030 -0.000002443 -0.000005564 -0.000010382 -0.000012875 0.000001996 -0.000003269 0.000001811 -0.000003145 0.000001996 0.000003331 -0.000006261 -0.000001087 0.000004706 -0.000001403 0.000000273 0.000000019 -0.000001426 0.000001451 -0.000000487 0.000006187 0.007080332 0.001044020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1113.11378432628 -1113.11387220478 -0.000087878499 -1113.11387305560 -0.000000850825 -1113.11387323938 -0.000000183778 -1113.11387330246 -0.000000063079 -1113.11387330824 -0.000000005778 -1113.11387330881 -0.000000000571 -1113.11387330887 -0.000000000061 -1113.11387331 8 1.009126240048e+03 -5.832604568188e+03 2.065945728538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1606898380. IVT= 401572 IEndB= 401572 NGot= 5242880000 MDV= 3658731089 LenX= 3658731089 LenY= 3658603912 Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT12328.800S 2022-03-28T14:33:18.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 12 14 15 19 23 24 28 32 36 37 39 41 C C C C C C C C C C C P C C C Au C C Br 0.127714 0.100756 -0.000188 0.030103 -0.103271 -0.079343 0.013210 -0.010837 0.234584 0.077433 0.078217 0.663786 -0.007636 -0.007308 -0.008130 -0.106514 0.006094 -0.054074 0.045404 1.00000 -10.22205 -10.21854 -10.20922 -10.20765 -10.20640 -10.20636 -10.20625 -10.20457 -10.20229 -10.20201 -10.19655 -10.19529 -6.61912 -4.78047 -4.78046 -4.77885 -4.18320 -2.37260 -2.35132 -2.35030 -0.89369 -0.86734 -0.84900 -0.81004 -0.80544 -0.79233 -0.74766 -0.73929 -0.72558 -0.72554 -0.72004 -0.67272 -0.63200 -0.61228 -0.58394 -0.55567 -0.54863 -0.51516 -0.49770 -0.49346 -0.47885 -0.47483 -0.46700 -0.46061 -0.46033 -0.45931 -0.44927 -0.43422 -0.43389 -0.43336 -0.42555 -0.42350 -0.41937 -0.41082 -0.40414 -0.39830 -0.39293 -0.38267 -0.38103 -0.37786 -0.37647 -0.36596 -0.36377 -0.35943 -0.34437 -0.33894 -0.32566 -0.32504 -0.31597 -0.30277 -0.28345 -0.27136 -0.26082 -0.25010 -0.12242 -0.06147 -0.03362 -0.02843 -0.02567 -0.01675 -0.01408 -0.00092 0.02327 0.02991 0.04490 0.05006 0.05435 0.08583 0.08791 0.09032 0.09321 0.09391 0.10195 0.10608 0.11366 0.11725 0.12309 0.13314 0.13560 0.13607 0.13940 0.14704 0.15381 0.15692 0.16189 0.16357 0.16578 0.16771 0.17230 0.17840 0.18692 0.18897 0.19175 0.19775 0.20262 0.20836 0.22157 0.22575 0.23796 0.24384 0.24923 0.26313 0.27011 0.29532 0.31254 0.32013 0.32591 0.34318 0.35024 0.36611 0.38691 0.38968 0.39390 0.39903 0.44114 0.44995 0.45551 0.46098 0.47011 0.47315 0.48411 0.49102 0.49672 0.51435 0.52276 0.53566 0.54691 0.55051 0.55465 0.55774 0.56227 0.56809 0.59073 0.59242 0.59481 0.60587 0.61350 0.61443 0.61834 0.62232 0.62707 0.63792 0.63889 0.65219 0.65888 0.66529 0.67353 0.68158 0.68373 0.68808 0.69659 0.70005 0.70984 0.71289 0.72230 0.72824 0.74502 0.75732 0.77116 0.77236 0.77817 0.79118 0.79549 0.80627 0.81100 0.81623 0.82609 0.83286 0.84977 0.85183 0.85318 0.85928 0.86565 0.87053 0.87779 0.88122 0.88462 0.88926 0.89419 0.90479 0.90886 0.91012 0.91959 0.91999 0.92480 0.93074 0.93698 0.94332 0.94596 0.95187 0.96172 0.97743 0.99594 1.00004 1.01381 1.01885 1.02337 1.03078 1.04007 1.06947 1.08240 1.11092 1.11727 1.12428 1.14377 1.18928 1.20637 1.21755 1.22567 1.24165 1.25200 1.28187 1.29812 1.30188 1.32009 1.32345 1.33998 1.37723 1.39253 1.39836 1.41389 1.42781 1.43414 1.43635 1.44092 1.47985 1.48352 1.50557 1.53694 1.58353 1.61721 1.65640 1.67570 1.67915 1.69656 1.71926 1.73683 1.77071 1.78002 1.78940 1.79409 1.80166 1.80614 1.82418 1.83685 1.85852 1.86320 1.87454 1.90194 1.90577 1.91994 1.92132 1.93850 1.95766 2.00729 2.01408 2.03894 2.05557 2.07588 2.07875 2.10035 2.11899 2.12094 2.15235 2.18508 2.20455 2.20503 2.20610 2.21104 2.21468 2.22924 2.23758 2.23850 2.25056 2.25336 2.25791 2.26213 2.27738 2.28686 2.29452 2.30200 2.32592 2.34904 2.39019 2.42737 2.45366 2.48976 2.49836 2.54944 2.56078 2.61780 2.63165 2.67436 2.67818 2.69896 2.72983 2.74410 2.77957 2.78881 2.87391 2.89870 2.98581 3.03449 3.17065 3.40773 19.82307 43.62143 43.68867 43.86400 87.87654 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H Br 0.129967 0.110165 -0.187851 -0.123431 0.189652 0.157865 -0.103820 -0.050440 -0.380153 0.191614 0.188208 -0.204253 0.182325 0.211608 -0.520007 0.186401 0.192698 0.181271 -0.512804 0.190546 0.181693 0.180143 0.670588 -0.655734 0.210089 0.221305 0.222241 -0.655500 0.210123 0.221896 0.221568 -0.657451 0.222565 0.221862 0.210390 -0.086261 -0.150647 0.157545 -0.207157 0.153879 0.077301 1.00000 -2.21471824e+00 -1.06452771e-01 2.05235085e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6293 -0.2706 0.5217 5.6598 -89.4018 -82.6336 -141.5153 28.9687 -1.1407 -0.4952 15.1151 21.8833 -36.9984 28.9687 -1.1407 -0.4952 -27.2079 -10.7165 14.9536 -19.1034 -108.9776 20.7184 5.4015 -25.1876 -1.8546 12.5931 -4740.9654 -4683.1363 -624.3653 -700.0688 79.1285 -657.8374 74.7681 56.4000 90.3230 -1472.3823 -1036.9958 -1007.9186 33.8889 -8.6535 -280.5929 0 -1113.1138733 9.423E-9 5.31E-6 11.2377146,16.2696765,-27.5073911,21.5374975,-0.8480612,-0.3681964 C01 [X(C16H22Au1Br1P1)] -2.1767605 -0.1760693 0.2217986 -0.000001048 0.000000066 0.000000089 0.000001015 -0.000002814 -0.000009965 0.000002197 0.000001678 -0.000005652 0.000001249 0.000002660 -0.000007528 -0.000000034 0.000002275 -0.000005623 0.000000985 0.000002493 -0.000009535 0.000013639 0.000010857 0.000003108 -0.000013779 0.000000048 0.000003670 -0.000003147 -0.000000132 -0.000000484 0.000004716 0.000000189 0.000003123 0.000001151 -0.000000510 -0.000003015 -0.000007734 0.000011930 0.000007127 0.000001792 0.000004988 0.000003202 -0.000009338 -0.000025152 0.000006210 0.000006815 0.000003533 0.000006506 -0.000002584 -0.000003071 0.000008815 -0.000004012 -0.000000396 0.000007553 -0.000002784 -0.000003662 0.000004810 0.000002451 0.000004235 0.000004905 -0.000006503 0.000003348 0.000010318 -0.000002943 0.000001921 0.000010279 -0.000006662 0.000004532 0.000007221 0.000003931 -0.000004365 -0.000004063 0.000002969 -0.000004458 -0.000000415 0.000003708 -0.000005255 -0.000001339 0.000002832 -0.000005570 0.000002517 0.000003938 -0.000006771 -0.000001640 -0.000000293 -0.000000051 0.000000209 0.000000795 -0.000002042 -0.000000391 -0.000000785 0.000003277 -0.000000375 -0.000001412 -0.000000327 0.000003250 0.000001163 -0.000001874 -0.000005291 0.000003628 -0.000002364 -0.000006111 0.000001009 0.000000770 -0.000006350 0.000003118 -0.000001988 -0.000005919 -0.000003621 0.000000643 0.000002950 -0.000000286 0.000001951 -0.000008063 0.000000834 0.000003139 -0.000010191 0.000000706 0.000000418 -0.000004292 0.000000592 0.000000962 -0.000004772 0.000001729 0.000004890 0.000005151 500.01551099999995 AuxInfo=1/0/N:15,19,4,37,39,3,12,9,7,8,14,1,2,41;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.3,12.3,13.3;;/rA:41nC3C3C3C3HHC3C2CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBr/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;s7s23;s3s4;s37;s1s4;s39;s8;/rC:2.7737,.4879,.2848;1.6608,-.26,-.1626;1.835,-1.5985,-.5589;4.1905,-1.4606,-.0579;.9768,-2.1645,-.9097;5.1738,-1.9195,-.0116;.337,.3634,-.1919;-.0906,1.576,-.2636;2.6027,1.9337,.6837;2.0367,1.995,1.6217;3.5867,2.3754,.883;1.9103,2.7303,-.4043;2.0866,2.3793,-1.4205;1.3984,3.9898,-.2658;1.2183,4.6749,1.054;.1634,4.948,1.1905;1.785,5.6155,1.0603;1.5366,4.074,1.9071;.9631,4.7708,-1.4698;1.5833,5.6726,-1.5662;-.072,5.1166,-1.3545;1.042,4.1929,-2.3943;-3.1702,-2.4032,.2079;-4.053,-2.2883,1.8111;-4.8553,-3.0325,1.849;-4.4786,-1.2873,1.9235;-3.3489,-2.4675,2.6282;-4.4673,-2.2196,-1.0745;-5.2583,-2.9593,-.9131;-4.0243,-2.3682,-2.0631;-4.8919,-1.2132,-1.0245;-2.6113,-4.1448,.0856;-1.885,-4.3496,.8768;-2.1331,-4.306,-.8844;-3.4652,-4.8222,.1887;-1.4253,-.8888,-.008;3.0924,-2.1947,-.5127;3.2133,-3.2268,-.8275;4.0258,-.1301,.3322;4.8835,.4418,.6766;-1.5613,2.6737,-.2189;/R:/0/N:15,19,24,28,32,4,37,39,3,12,9,8,14,1,2,7,36,41,23/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,15.3,16.3,17.2,19.4 Gaussian 09 GINC-KIMIK6007 ACATAFFO opt freq EM64L-G09RevD.01 RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500.01551099999995 AuxInfo=1/0/N:15,19,4,37,39,3,12,9,7,8,14,1,2,41;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.3,12.3,13.3;;/rA:41nC3C3C3C3HHC3C2CHHC3HC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBr/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;s7s23;s3s4;s37;s1s4;s39;s8;/rC:2.7737,.4879,.2848;1.6608,-.26,-.1626;1.835,-1.5985,-.5589;4.1905,-1.4606,-.0579;.9768,-2.1645,-.9097;5.1738,-1.9195,-.0116;.337,.3634,-.1919;-.0906,1.576,-.2636;2.6027,1.9337,.6837;2.0367,1.995,1.6217;3.5867,2.3754,.883;1.9103,2.7303,-.4043;2.0866,2.3793,-1.4205;1.3984,3.9898,-.2658;1.2183,4.6749,1.054;.1634,4.948,1.1905;1.785,5.6155,1.0603;1.5366,4.074,1.9071;.9631,4.7709,-1.4698;1.5833,5.6726,-1.5662;-.072,5.1166,-1.3545;1.042,4.1929,-2.3943;-3.1702,-2.4032,.2079;-4.053,-2.2883,1.8111;-4.8553,-3.0325,1.849;-4.4786,-1.2873,1.9235;-3.3489,-2.4675,2.6282;-4.4673,-2.2196,-1.0745;-5.2583,-2.9593,-.9131;-4.0243,-2.3682,-2.0631;-4.8919,-1.2132,-1.0245;-2.6113,-4.1448,.0856;-1.885,-4.3496,.8768;-2.1331,-4.306,-.8844;-3.4652,-4.8222,.1887;-1.4253,-.8888,-.008;3.0924,-2.1947,-.5127;3.2133,-3.2268,-.8275;4.0258,-.1301,.3322;4.8835,.4418,.6766;-1.5613,2.6737,-.2189;/R:/0/N:15,19,24,28,32,4,37,39,3,12,9,8,14,1,2,7,36,41,23/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.3,14.3,15.3,16.3,17.2,19.4 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 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 79 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 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 78.9183361 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 3 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "AC01-Br-TS1-3-6endo.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 4 7 7 8 8 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 2 9 39 3 7 5 37 6 37 39 8 36 12 14 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 1.4136 1.5095 1.3971 1.4068 1.4635 1.0862 1.3924 1.0861 1.397 1.3964 1.2878 2.1697 2.3142 2.8361 1.8357 1.0973 1.0969 1.5158 1.0895 1.3666 1.4979 1.4996 1.0982 1.0981 1.091 1.0987 1.0974 1.0931 1.8337 1.8333 1.8332 2.3205 1.095 1.0935 1.0934 1.095 1.0934 1.0934 1.0934 1.0934 1.0948 1.0858 1.0869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 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 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 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 9 39 39 3 7 7 5 37 37 37 39 39 8 36 36 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 40 120.0753 118.8392 121.0802 119.6757 119.548 120.7718 119.2712 120.6549 120.0726 120.2339 119.8364 119.9288 134.6289 119.1571 106.1679 145.8633 109.7436 109.3955 111.4392 106.5492 110.4032 109.1817 115.2267 125.6466 116.8755 123.7653 120.4905 115.7413 109.798 109.5555 113.705 106.3807 108.6669 108.4666 109.5167 110.7015 112.4995 106.4408 108.5978 108.8811 105.3491 105.3476 113.7327 105.3184 113.674 112.6156 109.905 109.5469 109.4531 109.4782 109.5461 108.8934 109.8968 109.4045 109.5703 109.5167 109.542 108.8923 109.3977 109.4281 110.1021 108.8969 109.5148 109.4809 119.7171 119.8631 120.4196 121.1793 119.0302 119.7902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 7 7 36 36 23 23 5 5 -1 -2 174.8744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.6374 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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 36 2 2 2 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 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 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 23 23 23 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 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 36 8 36 4 38 4 38 3 38 3 38 1 40 1 40 41 41 24 28 32 24 28 32 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 35 178.667 -2.1055 -0.5035 178.724 70.251 -173.185 -52.3559 -110.5974 5.9666 126.7957 0.2697 -179.9445 -178.8921 0.8937 -179.4772 0.1017 1.305 -179.1161 24.0008 -153.1404 -156.7804 26.0784 0.5421 -179.618 -179.8824 -0.0425 179.555 -0.284 -0.7773 179.3837 -179.9588 0.257 0.3722 -179.412 -174.3224 3.0785 108.6349 -128.7219 -9.7796 -69.1651 53.4781 172.4204 -30.0095 167.6616 -152.2369 45.4343 90.9446 -71.3842 -11.8962 168.7522 -173.9662 6.6822 -121.9027 121.6131 0.0742 57.477 -59.0072 179.4539 -116.831 126.1075 4.0365 63.7675 -53.2941 -175.3651 55.2984 -65.0249 175.6468 -55.7664 -176.0897 64.582 -179.5648 60.1118 -59.2165 -54.668 -174.9446 65.7437 56.4176 -63.859 176.8293 -179.8413 59.8821 -59.4296 -64.6776 176.0948 55.72 -175.7642 65.0082 -55.3666 59.8258 -59.4018 -179.7766 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01173 0.00066 0.00168 0.00171 0.00204 0.00217 0.00265 0.00449 0.00588 0.00850 0.01089 0.01333 0.01566 0.01669 0.01759 0.01811 0.02158 0.02184 0.02237 0.02493 0.02601 0.02687 0.02791 0.03005 0.03152 0.03848 0.03971 0.04060 0.04121 0.04190 0.04256 0.04605 0.04773 0.05280 0.05494 0.05612 0.05870 0.05962 0.06093 0.06768 0.06828 0.07406 0.07835 0.08617 0.09742 0.10875 0.11316 0.11440 0.11463 0.11606 0.11676 0.12000 0.12324 0.12501 0.12539 0.12580 0.12687 0.12779 0.12823 0.13210 0.13596 0.13993 0.14247 0.14493 0.14766 0.15174 0.15359 0.15639 0.16082 0.17743 0.19118 0.19243 0.19405 0.20249 0.21543 0.21603 0.21700 0.21757 0.22124 0.24271 0.25331 0.27941 0.29681 0.31917 0.32608 0.32875 0.33170 0.33271 0.33348 0.33490 0.34168 0.34178 0.34246 0.34264 0.34353 0.34580 0.34598 0.34655 0.34989 0.35033 0.35086 0.35117 0.35166 0.35512 0.36089 0.36124 0.36357 0.36454 0.36601 0.39995 0.43239 0.46086 0.47094 0.50752 0.54590 0.68699 0.69718 R13 R14 A16 A15 A13 1 -0.70126 -0.44628 -0.29609 0.19270 -0.18842 D46 D48 D44 D49 D50 Angle between quadratic step and forces= 72.78 degrees. 1 2 0.00028838 0.00000007 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.67123 2.85263 2.64004 2.65837 2.76563 2.05262 2.63118 2.05238 2.63990 2.63872 2.43367 4.10011 4.37328 5.35944 3.46904 2.07358 2.07279 2.86437 2.05888 2.58255 2.83066 2.83393 2.07527 2.07506 2.06161 2.07622 2.07384 2.06572 3.46523 3.46437 3.46418 4.38519 2.06920 2.06634 2.06630 2.06917 2.06624 2.06630 2.06619 2.06627 2.06887 2.05187 2.05389 2.09571 2.07414 2.11325 2.08873 2.08651 2.10787 2.08168 2.10582 2.09566 2.09848 2.09154 2.09315 2.34972 2.07968 1.85298 2.54579 1.91539 1.90931 1.94498 1.85963 1.92690 1.90558 2.01109 2.19295 2.03986 2.16011 2.10296 2.02007 1.91634 1.91210 1.98453 1.85669 1.89660 1.89310 1.91143 1.93211 1.96349 1.85774 1.89539 1.90033 1.83869 1.83866 1.98501 1.83815 1.98399 1.96551 1.91820 1.91195 1.91032 1.91075 1.91194 1.90055 1.91806 1.90947 1.91236 1.91143 1.91187 1.90053 1.90935 1.90988 1.92164 1.90061 1.91139 1.91080 2.08946 2.09201 2.10172 2.11498 2.07747 2.09073 3.05213 3.10036 3.11833 -0.03675 -0.00879 3.11932 1.22611 -3.02265 -0.91378 -1.93029 0.10414 2.21300 0.00471 -3.14062 -3.12226 0.01560 -3.13247 0.00177 0.02278 -3.12617 0.41889 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0.00006 0.00007 0.00009 -0.00005 0.00004 -0.00010 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00021 -0.00009 0.00012 0.00015 0.00007 -0.00005 -0.00002 -0.00010 -0.00041 -0.00033 -0.00054 -0.00047 -0.00053 -0.00045 -0.00005 -0.00022 0.00004 -0.00013 -0.00028 -0.00027 -0.00031 -0.00012 -0.00011 -0.00015 0.00029 0.00031 0.00030 0.00013 0.00015 0.00014 -0.00008 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00037 -0.00038 -0.00038 -0.00037 -0.00038 -0.00038 -0.00040 -0.00040 -0.00040 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00004 -0.00004 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00015 -0.00073 0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00003 -0.00003 -0.00002 0.00007 -0.00005 0.00000 -0.00001 0.00007 -0.00008 -0.00007 0.00007 -0.00002 0.00005 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00015 -0.00010 -0.00015 -0.00003 -0.00008 0.00041 0.00042 0.00028 0.00034 0.00034 0.00020 0.00001 0.00000 0.00009 0.00007 0.00001 0.00002 0.00006 0.00007 0.00009 -0.00005 0.00004 -0.00010 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00021 -0.00009 0.00012 0.00015 0.00007 -0.00005 -0.00002 -0.00010 -0.00041 -0.00033 -0.00054 -0.00047 -0.00053 -0.00045 -0.00005 -0.00022 0.00004 -0.00013 -0.00028 -0.00027 -0.00031 -0.00012 -0.00011 -0.00015 0.00029 0.00031 0.00030 0.00013 0.00015 0.00014 -0.00008 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00037 -0.00038 -0.00038 -0.00037 -0.00038 -0.00038 -0.00040 -0.00040 -0.00040 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00004 -0.00004 -0.00004 2.67122 2.85265 2.64005 2.65838 2.76563 2.05262 2.63117 2.05238 2.63991 2.63872 2.43368 4.10015 4.37313 5.35871 3.46906 2.07358 2.07280 2.86434 2.05888 2.58252 2.83066 2.83394 2.07527 2.07506 2.06161 2.07621 2.07383 2.06572 3.46523 3.46438 3.46418 4.38519 2.06920 2.06634 2.06630 2.06917 2.06624 2.06630 2.06619 2.06627 2.06887 2.05187 2.05389 2.09573 2.07414 2.11322 2.08873 2.08651 2.10787 2.08167 2.10583 2.09566 2.09848 2.09154 2.09315 2.34978 2.07966 1.85295 2.54577 1.91546 1.90926 1.94498 1.85963 1.92697 1.90550 2.01101 2.19302 2.03984 2.16016 2.10294 2.02004 1.91633 1.91210 1.98453 1.85669 1.89657 1.89313 1.91140 1.93212 1.96350 1.85773 1.89541 1.90033 1.83868 1.83867 1.98504 1.83815 1.98397 1.96551 1.91821 1.91195 1.91032 1.91076 1.91194 1.90055 1.91806 1.90947 1.91236 1.91143 1.91187 1.90053 1.90935 1.90988 1.92164 1.90061 1.91140 1.91080 2.08946 2.09201 2.10172 2.11498 2.07747 2.09073 3.05203 3.10050 3.11823 -0.03690 -0.00881 3.11925 1.22652 -3.02223 -0.91350 -1.92995 0.10448 2.21321 0.00472 -3.14063 -3.12217 0.01566 -3.13246 0.00179 0.02284 -3.12610 0.41898 -2.67285 -2.73630 0.45506 0.00947 -3.13492 -3.13952 -0.00073 3.13382 -0.00497 -0.01359 3.13081 -3.14088 0.00450 0.00651 -3.13130 -3.04271 0.05364 1.89616 -2.24647 -0.17062 -1.20721 0.93335 3.00920 -0.52417 2.92592 -2.65758 0.79251 1.58676 -1.24634 -0.20767 2.94507 -3.03624 0.11649 -2.12789 2.12228 0.00098 1.00304 -1.02998 3.13191 -2.03880 2.20130 0.07075 1.11308 -0.93000 -3.06056 0.96506 -1.13498 3.06553 -0.97338 -3.07342 1.12709 -3.13409 1.04906 -1.03361 -0.95451 -3.05374 1.14707 0.98430 -1.11493 3.08587 -3.13922 1.04474 -1.03764 -1.12892 3.07335 0.97242 -3.06774 1.13454 -0.96640 1.04412 -1.03680 -3.13773 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001384 0.000288 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.337184e-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 1 1 1 2 2 3 3 4 4 4 7 7 8 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 2 9 39 3 7 5 37 6 37 39 8 36 12 14 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 1.4136 1.5095 1.3971 1.4068 1.4635 1.0862 1.3924 1.0861 1.397 1.3964 1.2878 2.1697 2.3142 2.8361 1.8357 1.0973 1.0969 1.5158 1.0895 1.3666 1.4979 1.4996 1.0982 1.0981 1.091 1.0987 1.0974 1.0931 1.8337 1.8333 1.8332 2.3205 1.095 1.0935 1.0934 1.095 1.0934 1.0934 1.0934 1.0934 1.0948 1.0858 1.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 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 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 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 9 39 39 3 7 7 5 37 37 37 39 39 8 36 36 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 40 120.0753 118.8392 121.0802 119.6757 119.548 120.7718 119.2712 120.6549 120.0726 120.2339 119.8364 119.9288 134.6289 119.1571 106.1679 145.8633 109.7436 109.3955 111.4392 106.5492 110.4032 109.1817 115.2267 125.6466 116.8755 123.7653 120.4905 115.7413 109.798 109.5555 113.705 106.3807 108.6669 108.4666 109.5167 110.7015 112.4995 106.4408 108.5978 108.8811 105.3491 105.3476 113.7327 105.3184 113.674 112.6156 109.905 109.5469 109.4531 109.4782 109.5461 108.8934 109.8968 109.4045 109.5703 109.5167 109.542 108.8923 109.3977 109.4281 110.1021 108.8969 109.5148 109.4809 119.7171 119.8631 120.4196 121.1793 119.0302 119.7902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 7 36 23 5 -1 174.8744 -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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 36 2 2 2 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 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 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 23 23 23 23 23 23 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 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 36 8 36 4 38 4 38 3 38 3 38 1 40 1 40 41 41 24 28 32 24 28 32 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 34 178.667 -2.1055 -0.5035 178.724 70.251 -173.185 -52.3559 -110.5974 5.9666 126.7957 0.2697 -179.9445 -178.8921 0.8937 -179.4772 0.1017 1.305 -179.1161 24.0008 -153.1404 -156.7804 26.0784 0.5421 -179.618 -179.8824 -0.0425 179.555 -0.284 -0.7773 179.3837 -179.9588 0.257 0.3722 -179.412 -174.3224 3.0785 108.6349 -128.7219 -9.7796 -69.1651 53.4781 172.4204 -30.0095 167.6616 -152.2369 45.4343 90.9446 -71.3842 -11.8962 168.7522 -173.9662 6.6822 -121.9027 121.6131 0.0742 57.477 -59.0072 179.4539 -116.831 126.1075 4.0365 63.7675 -53.2941 -175.3651 55.2984 -65.0249 175.6468 -55.7664 -176.0897 64.582 -179.5648 60.1118 -59.2165 -54.668 -174.9446 65.7437 56.4176 -63.859 176.8293 -179.8413 59.8821 -59.4296 -64.6776 176.0948 55.72 -175.7642 65.0082 -55.3666 59.8258 -59.4018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0498964413 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.413552 0.000000 2.438455 1.406750 0.000000 2.433402 2.802143 2.412186 0.000000 3.419173 2.157081 1.086200 3.398366 0.000000 3.412300 3.888188 3.398578 1.086072 4.298978 0.000000 2.486039 1.463506 2.495482 4.265500 2.704535 5.351504 0.000000 3.112751 2.539398 3.724588 5.252769 3.943108 6.324257 1.287845 0.000000 1.509549 2.532893 3.822254 3.820042 4.687976 4.684181 2.892353 2.877292 0.000000 2.145205 2.900019 4.208190 4.404721 4.983225 5.275681 2.973262 2.873190 1.097293 0.000000 2.140467 3.427504 4.575989 3.995685 5.534972 4.665431 3.970403 3.933945 1.096874 1.758648 0.000000 2.499788 3.010406 4.332221 4.783662 5.008562 5.694357 2.850049 2.314240 1.515760 2.158997 2.143176 0.000000 2.637737 2.954519 4.077770 4.585615 4.705100 5.476799 2.938432 2.593024 2.211844 3.066785 2.748871 1.089510 0.000000 3.802465 4.259177 5.613018 6.127573 6.202233 7.017078 3.779317 2.836092 2.565081 2.819534 2.952092 1.366624 2.097824 0.000000 4.532377 5.101893 6.506718 6.907650 7.119802 7.763282 4.573660 3.612793 3.093215 2.859035 3.305460 2.527239 3.485277 1.497919 0.000000 5.246618 5.585375 6.979338 7.671189 7.460542 8.585602 4.791665 3.680901 3.910637 3.523573 4.293194 3.242393 4.136957 2.136379 1.098188 0.000000 5.279306 6.002639 7.393587 7.556989 8.066037 8.331222 5.590068 4.646200 3.790223 3.672370 3.711496 3.237991 4.088773 2.133224 1.098076 1.758397 0.000000 4.125858 4.804453 6.192531 6.444924 6.867775 7.268665 4.428730 3.687751 2.685948 2.157281 2.852495 2.699561 3.774599 2.178970 1.090958 1.778520 1.776195 0.000000 4.970027 5.244507 6.492953 7.158297 6.957900 8.038517 4.631511 3.573790 3.921102 4.291327 4.261092 2.489254 2.642810 1.499650 2.538490 2.783515 2.791075 3.495425 0.000000 5.632530 6.096885 7.344875 7.743141 7.887878 8.541063 5.624066 4.613095 4.481156 4.888108 4.569888 3.180301 3.334790 2.134703 2.827419 3.184425 2.634861 3.823855 1.098687 0.000000 5.675504 5.773337 7.025857 7.944251 7.369692 8.878623 4.910453 3.704897 4.630242 4.800948 5.089855 3.244557 3.486748 2.148686 2.767812 2.561360 3.086780 3.783201 1.097429 1.758967 0.000000 4.889171 5.019130 6.126822 6.879997 6.528749 7.753115 4.473607 3.559615 4.124737 4.684935 4.529805 2.617891 2.308420 2.167610 3.486288 3.767334 3.809143 4.331377 1.093131 1.779918 1.782050 0.000000 6.610242 5.298099 5.127160 7.425641 4.301653 8.360929 4.484951 5.053829 7.236144 6.960987 8.303450 7.248450 7.290991 7.871972 8.371091 8.131370 9.464661 8.185114 8.447871 9.537442 8.281813 8.247677 0.000000 7.526052 6.376330 6.384444 8.493207 5.719906 9.412366 5.505980 5.910874 7.962093 7.447648 8.998725 8.102826 8.362089 8.570095 8.766220 8.398083 9.854722 8.469498 9.260522 10.322329 8.983446 9.254800 1.833719 0.000000 8.546502 7.361648 7.253600 9.377371 6.509851 10.260817 6.531305 6.957356 9.035672 8.533917 10.072079 9.168507 9.389771 9.638202 9.845077 9.450404 10.931752 9.558396 10.284020 11.353366 9.977527 10.246552 2.434893 1.094974 0.000000 7.644119 6.565000 6.791146 8.894341 6.209461 9.864710 5.512665 5.677728 7.877584 7.301616 8.918898 7.897955 8.229683 8.196347 8.292091 7.807993 9.360860 8.057709 8.821988 9.867364 8.436430 8.896826 2.428973 1.093461 1.786927 0.000000 7.191121 6.144829 6.146961 8.066722 5.596460 8.938974 5.436233 5.943835 7.653299 7.066222 8.637237 7.992014 8.332329 8.521100 8.622723 8.330243 9.703044 8.196301 9.369115 10.401005 9.171614 9.426926 2.427682 1.093437 1.787656 1.779206 0.000000 7.849269 6.498110 6.353765 8.750295 5.446892 9.704158 5.525602 5.849798 8.386040 8.205767 9.476965 8.100912 8.013925 8.580039 9.186454 8.828825 10.248719 9.194915 8.860673 9.956809 8.556695 8.556573 1.833268 2.916004 3.059192 3.139618 3.875890 0.000000 8.822253 7.464845 7.231321 9.605109 6.285587 10.522489 6.547378 6.906286 9.396088 9.175397 10.484253 9.166240 9.094271 9.644744 10.202822 9.815594 11.270707 10.178029 9.938360 11.033762 9.607981 9.645867 2.434362 3.053566 2.792369 3.383753 4.053247 1.094959 0.000000 7.738486 6.354331 6.098095 8.504629 5.136482 9.434815 5.475818 5.854060 8.364728 8.327779 9.439790 7.997941 7.765020 8.547574 9.317057 9.036057 10.355811 9.390906 8.728856 9.815673 8.493898 8.296189 2.426592 3.875092 4.054194 4.155386 4.740702 1.093408 1.787296 0.000000 7.960578 6.677578 6.754003 9.137112 5.946452 10.141199 5.524572 5.604639 8.306033 8.080921 9.402341 7.887122 7.858935 8.198491 8.736436 8.271839 9.775387 8.824700 8.383822 9.467644 7.962873 8.143379 2.428866 3.146468 3.401258 2.977757 4.158922 1.093438 1.787599 1.779152 0.000000 7.106367 5.779675 5.164171 7.313734 4.217483 8.097497 5.393834 6.261327 8.030681 7.852462 9.031327 8.243333 8.179395 9.075999 9.663929 9.570756 10.748967 9.384688 9.730604 10.803013 9.710630 9.434763 1.833164 2.915892 3.063097 3.876797 3.134055 2.914967 3.067473 3.125648 3.876576 0.000000 6.742066 5.511635 4.844392 6.792072 4.019525 7.518081 5.318965 6.295500 7.723747 7.495887 8.669797 8.134525 8.144248 9.035047 9.544805 9.525719 10.620930 9.150173 9.838714 10.883096 9.893162 9.604274 2.426386 3.133966 3.391530 4.147171 2.958436 3.874621 4.063955 4.140702 4.742708 1.093380 0.000000 6.958867 5.593323 4.814812 6.983401 3.776056 7.736155 5.327696 6.257471 7.988784 7.960584 8.971163 8.129565 7.923793 9.037438 9.779911 9.757880 10.842916 9.564745 9.608257 10.670030 9.656890 9.197463 2.426828 3.875933 4.062517 4.743177 4.146896 3.136517 3.403124 2.953136 4.146822 1.093422 1.779167 0.000000 8.193315 6.871182 6.248446 8.364889 5.291663 9.115816 6.441402 7.247741 9.094285 8.876838 10.100337 9.289129 9.234342 10.075343 10.624431 10.470273 11.716139 10.349537 10.695161 11.777418 10.614849 10.404771 2.436929 3.065590 2.809237 4.065839 3.392480 3.061602 2.810603 3.377146 4.065961 1.094799 1.787121 1.786782 0.000000 4.428663 3.153327 3.381804 5.645110 2.865416 6.679130 2.169684 2.814638 4.966846 4.791432 6.047245 4.937743 5.000888 5.642753 6.250711 6.166735 7.331598 6.088516 6.314484 7.384554 6.301545 6.132369 2.320545 3.488934 4.450758 3.634809 3.625205 3.487433 4.449515 3.628642 3.627122 3.466569 3.601562 3.598127 4.435242 0.000000 2.816666 2.432068 1.392358 1.396977 2.152716 2.158479 3.773397 4.940802 4.326023 4.819082 4.803980 5.066008 4.770364 6.417067 7.290955 7.905550 8.073506 6.897271 7.346308 8.079694 8.011073 6.967456 6.307415 7.514383 8.333451 8.004860 7.171478 7.580588 8.395198 7.285726 8.060691 6.057518 5.599048 5.648186 7.099172 4.729667 0.000000 3.902451 3.413806 2.150164 2.160223 2.477305 2.493628 4.643922 5.856661 5.411743 5.886424 5.869429 6.112593 5.748797 7.462505 8.364024 8.955517 9.153622 7.974393 8.332942 9.077552 8.982408 7.888029 6.519179 7.787303 8.503187 8.396059 7.455237 7.750275 8.476242 7.392358 8.353906 5.966786 5.491653 5.454535 6.941213 5.258736 1.085805 0.000000 1.397051 2.419709 2.783914 1.396351 3.870090 2.153690 3.758371 4.495599 2.531381 3.183580 2.602637 3.633108 3.623419 4.922877 5.611676 6.437519 6.209851 5.133285 6.053632 6.575810 6.867688 5.918188 7.547578 8.491927 9.465719 8.729027 8.069786 8.858792 9.785225 8.692071 9.085169 7.760848 7.282789 7.539984 8.840370 5.514187 2.418225 3.405131 0.000000 2.146326 3.403326 3.870776 2.153856 4.956952 2.476688 4.629363 5.187677 2.725426 3.377843 2.337368 3.904548 3.996783 5.061919 5.612076 6.545941 6.042734 5.090059 6.222339 6.579023 7.108928 6.185336 8.554337 9.412872 10.406270 9.601717 8.946787 9.878628 10.814411 9.734080 10.059440 8.806756 8.295208 8.614627 9.881737 6.483861 3.402006 4.302405 1.086869 0.000000 4.881018 4.357961 5.468274 7.085366 5.507012 8.154913 2.990332 1.835737 4.324464 4.098079 5.273032 3.477015 3.851981 3.239443 3.653941 3.183298 4.635480 4.009715 3.512141 4.549385 3.078184 3.717204 5.342874 5.911971 6.905665 5.365661 6.142775 5.755119 6.773544 5.906677 5.181736 6.905628 7.115613 7.034670 7.744633 3.571335 6.741240 7.614646 6.275409 6.878878 0.000000 0.2849373 0.1499003 0.1046188 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= 350 350 350 350 351 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1113.11387330888 -1113.11387331 1 1.009126234334e+03 -5.832604582617e+03 2.065945748681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1606898380. IVT= 401572 IEndB= 401572 NGot= 5242880000 MDV= 3658731089 LenX= 3658731089 LenY= 3658603912 Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5242879251 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1608251662. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 6.08D+02 1.11D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 9.94D+01 1.47D+00. 123 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 1.02D+00 1.17D-01. 123 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 3.16D-03 5.77D-03. 123 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 4.81D-06 1.97D-04. 85 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 5.22D-09 6.20D-06. 12 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 4.10D-12 1.74D-07. 3 vectors produced by pass 7 Test12= 2.02D-14 1.00D-09 XBig12= 4.02D-15 7.39D-09. 1 vectors produced by pass 8 Test12= 2.02D-14 1.00D-09 XBig12= 1.12D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 716 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 365.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.690 31.733 486.758 6.930 5.950 208.214 462.009 21.441 577.842 11.000 12.268 253.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5591.500S 2022-03-28T14:38:02.000 -10.22205 -10.21854 -10.20922 -10.20765 -10.20640 -10.20636 -10.20625 -10.20457 -10.20229 -10.20201 -10.19655 -10.19529 -6.61912 -4.78047 -4.78046 -4.77885 -4.18320 -2.37260 -2.35132 -2.35030 -0.89369 -0.86734 -0.84900 -0.81004 -0.80544 -0.79233 -0.74766 -0.73929 -0.72558 -0.72554 -0.72004 -0.67272 -0.63200 -0.61228 -0.58394 -0.55567 -0.54863 -0.51516 -0.49770 -0.49346 -0.47885 -0.47483 -0.46700 -0.46061 -0.46033 -0.45931 -0.44927 -0.43422 -0.43389 -0.43336 -0.42555 -0.42350 -0.41937 -0.41082 -0.40414 -0.39830 -0.39293 -0.38267 -0.38103 -0.37786 -0.37647 -0.36596 -0.36377 -0.35943 -0.34437 -0.33894 -0.32566 -0.32504 -0.31597 -0.30277 -0.28345 -0.27136 -0.26081 -0.25010 -0.12241 -0.06147 -0.03362 -0.02843 -0.02567 -0.01675 -0.01408 -0.00092 0.02327 0.02991 0.04490 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0.96172 0.97743 0.99594 1.00004 1.01381 1.01885 1.02337 1.03078 1.04007 1.06947 1.08240 1.11092 1.11727 1.12428 1.14377 1.18928 1.20637 1.21755 1.22567 1.24165 1.25200 1.28187 1.29812 1.30188 1.32009 1.32345 1.33998 1.37723 1.39253 1.39836 1.41389 1.42781 1.43414 1.43635 1.44092 1.47985 1.48352 1.50557 1.53694 1.58353 1.61721 1.65640 1.67570 1.67915 1.69656 1.71926 1.73683 1.77071 1.78002 1.78940 1.79409 1.80166 1.80614 1.82418 1.83685 1.85852 1.86320 1.87454 1.90194 1.90577 1.91994 1.92132 1.93850 1.95766 2.00729 2.01408 2.03894 2.05557 2.07588 2.07875 2.10035 2.11899 2.12094 2.15235 2.18508 2.20455 2.20503 2.20610 2.21104 2.21468 2.22924 2.23758 2.23850 2.25056 2.25336 2.25791 2.26213 2.27738 2.28686 2.29452 2.30200 2.32592 2.34904 2.39019 2.42737 2.45366 2.48976 2.49836 2.54944 2.56078 2.61780 2.63165 2.67436 2.67818 2.69896 2.72983 2.74410 2.77957 2.78881 2.87391 2.89870 2.98581 3.03449 3.17065 3.40773 19.82307 43.62143 43.68868 43.86400 87.87654 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H Br 0.129967 0.110165 -0.187852 -0.123430 0.189652 0.157865 -0.103818 -0.050439 -0.380153 0.191614 0.188207 -0.204253 0.182325 0.211607 -0.520008 0.186401 0.192699 0.181272 -0.512803 0.190546 0.181693 0.180143 0.670587 -0.655733 0.210089 0.221305 0.222241 -0.655500 0.210123 0.221896 0.221568 -0.657452 0.222565 0.221863 0.210390 -0.086260 -0.150648 0.157545 -0.207154 0.153879 0.077300 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 12 14 15 19 23 24 28 32 36 37 39 41 C C C C C C C C C C C P C C C Au C C Br 0.129967 0.110165 0.001800 0.034434 -0.103818 -0.050439 -0.000332 -0.021928 0.211607 0.040364 0.039578 0.670587 -0.002099 -0.001913 -0.002634 -0.086260 0.006897 -0.053275 0.077300 1.00000 -2.21471650e+00 -1.06453027e-01 2.05239003e-01 4.00690021e+02 3.17334351e+01 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