Gaussian 09 GINC-KIMIK6006 ACATAFFO opt freq EM64L-G09RevD.01 30-Jan-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p opt=maxstep=9 freq=noraman b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=512) 500.01551099999995 1 1 AuxInfo=1/0/N:15,18,4,36,38,3,9,8,14,1,2,12,7,41;23,27,31,22;35/E:;(1,2,3);/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3;;/rA:41nC3C3C3C3HHC3CCHHCHC3C3HHCHHHP4CHHHCHHHCHHHAuC3HC3HHBr/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;s12;s12;s14;s15;s15;s14;s18;s18;s18;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s8s22;s3s4;s36;s1s4;s38;s8;s8;/rC:.6568,3.6225,.9426;1.1904,2.3813,.5485;2.2788,1.8086,1.2256;2.2872,3.7332,2.7045;2.6731,.8404,.9305;2.7202,4.2511,3.5553;.4465,1.8926,-.6096;.8704,.8913,-1.4695;-.4604,4.0456,.0239;-.1067,4.8252,-.6616;-1.3226,4.4588,.5536;-.8008,2.7586,-.7867;-.9308,2.9792,-1.849;-2.0582,2.0362,-.2907;-2.9413,1.5539,-1.1728;-2.8046,1.6685,-2.2443;-3.8339,1.027,-.8452;-2.2478,1.8942,1.2016;-2.412,2.8663,1.6817;-3.1122,1.2622,1.4229;-1.3679,1.4511,1.684;-1.0133,-2.3487,1.1619;-.7068,-4.0106,.4563;-1.1785,-4.771,1.0871;-1.1247,-4.0615,-.5526;.3697,-4.1943,.4049;-2.8335,-2.2,1.3104;-3.2289,-3.032,1.9021;-3.0791,-1.2531,1.7984;-3.2822,-2.2117,.3135;-.381,-2.4139,2.8801;.7016,-2.5657,2.8662;-.6009,-1.4686,3.3832;-.859,-3.2373,3.4207;-.1,-.6225,-.0778;2.8206,2.4939,2.3072;3.6556,2.0674,2.8543;1.2096,4.3053,2.0251;.8071,5.2648,2.3362;1.9028,.5504,-1.4508;.0983,.6866,-3.2045;/R:/0/N:15,18,23,27,31,4,36,38,3,9,14,1,2,12,7,8,35,41,22/E:(3,4,5)/CRV:1.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,17.2,19.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-38745.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p opt=maxstep=9 freq=noraman b3lyp genecp scrf=(solvent=dichlorometha 1/8=9,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/8=9,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/8=9,14=-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 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 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 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 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 1.0078250 78.9183361 0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 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 1 1 1 2 2 3 3 4 4 4 7 7 8 8 8 9 9 9 12 12 14 14 15 15 18 18 18 22 22 22 22 23 23 23 27 27 27 31 31 31 36 38 2 9 38 3 7 5 36 6 36 38 8 12 35 40 41 10 11 12 13 14 15 18 16 17 19 20 21 23 27 31 35 24 25 26 28 29 30 32 33 34 37 39 1.4073 1.5071 1.3941 1.404 1.4607 1.0862 1.3904 1.0861 1.4065 1.3964 1.3863 1.5287 2.2738 1.0873 1.91 1.0967 1.0931 1.5587 1.0927 1.5327 1.3382 1.5109 1.0862 1.087 1.0965 1.0935 1.0969 1.8313 1.8324 1.832 2.3132 1.0948 1.0933 1.0933 1.0948 1.0932 1.0933 1.0933 1.0933 1.0948 1.0856 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 9 1 1 3 2 2 5 6 6 36 2 2 8 7 7 7 35 35 40 1 1 1 10 10 11 7 7 7 9 9 13 12 12 15 14 14 16 14 14 14 19 19 20 23 23 23 27 27 31 22 22 22 24 24 25 22 22 22 28 28 29 22 22 22 32 32 33 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 15 15 15 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 36 36 36 38 38 38 9 38 38 3 7 7 5 36 36 36 38 38 8 12 12 35 40 41 40 41 41 10 11 12 11 12 12 9 13 14 13 14 14 15 18 18 16 17 17 19 20 21 20 21 21 27 31 35 31 35 35 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 4 37 37 4 39 39 110.9767 119.9422 129.0276 121.2405 108.9069 129.8471 120.9274 118.4372 120.6148 119.3498 119.5682 121.0819 125.2919 108.5336 125.9304 88.3184 120.4086 121.1476 100.715 108.1853 111.4575 109.9757 113.2957 104.3046 106.774 109.4057 113.074 103.2586 108.9133 111.3974 111.4035 113.5788 108.1868 119.8636 117.8313 122.305 121.9472 121.1891 116.8638 111.5863 110.6945 111.8192 107.7802 106.6022 108.1553 105.7321 105.7422 113.8722 105.6463 112.0275 113.1371 109.6449 109.5011 109.5936 109.5562 109.555 108.9747 109.9282 109.2489 109.4431 109.6241 109.6644 108.913 109.5586 109.3569 109.8272 108.966 109.5234 109.5918 120.4137 119.8744 119.7102 118.8828 120.5485 120.5684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 8 8 35 35 22 22 15 15 -1 -2 182.9033 estimate D2E/DX2|estimate D2E/DX2 173.8347 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 9 9 38 38 2 2 2 38 38 38 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 38 38 6 6 36 36 2 2 2 12 12 12 2 2 2 8 8 8 7 7 7 40 40 40 41 41 41 1 1 1 10 10 10 11 11 11 7 7 9 9 13 13 12 12 18 18 12 12 12 15 15 15 27 27 27 31 31 31 35 35 35 23 23 23 31 31 31 35 35 35 23 23 23 27 27 27 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 9 9 9 9 9 9 38 38 38 38 3 3 3 3 7 7 7 7 36 36 36 36 36 36 36 36 38 38 38 38 8 8 8 8 8 8 12 12 12 12 12 12 22 22 22 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 3 7 3 7 10 11 12 10 11 12 4 39 4 39 5 36 5 36 8 12 8 12 4 37 4 37 3 37 3 37 1 39 1 39 35 40 41 35 40 41 9 13 14 9 13 14 23 27 31 23 27 31 23 27 31 7 13 14 7 13 14 7 13 14 15 18 15 18 15 18 16 17 16 17 19 20 21 19 20 21 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 177.4989 -1.731 -0.0739 -179.3038 -103.6652 136.9391 13.5619 73.6272 -45.7686 -169.1458 -0.3027 179.8614 -177.385 2.7792 178.6803 0.3199 -2.2686 179.371 163.2614 -11.3301 -15.881 169.5275 -0.1883 179.3335 -178.554 0.9678 179.6581 0.1354 -0.1897 -179.7123 -179.4115 0.4243 0.4359 -179.7282 88.0183 -13.4276 -161.6731 -98.3182 160.2359 11.9904 18.9654 137.459 -103.2916 -155.5826 -37.089 82.1604 -178.9501 62.4504 -59.2952 -57.7846 -176.3841 61.8703 57.8619 -60.7376 177.5168 -19.1099 -135.8561 101.6746 98.5103 -18.2359 -140.7052 -142.6309 100.6228 -21.8464 -106.4755 73.3679 137.4344 -42.7223 13.2055 -166.9512 -0.8267 179.213 179.3372 -0.6231 66.7202 -173.2461 -52.5804 -113.4405 6.5932 127.2589 -55.8031 64.4264 -176.0884 55.9445 176.1739 -64.3409 -179.2226 -58.9931 60.4921 55.4346 175.7655 -65.0676 -56.3803 63.9506 -176.8826 -179.9877 -59.6568 59.51 64.7149 -175.9193 -55.6231 176.5227 -64.1115 56.1847 -60.5736 58.7922 179.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 9.00e-02 1.00e-07 1.00e-06 236 246 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 15 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00343 0.00378 0.00546 0.00628 0.00657 0.00743 0.00749 0.00988 0.01406 0.01478 0.01759 0.01855 0.02060 0.02084 0.02104 0.02143 0.02150 0.02153 0.02526 0.02886 0.03007 0.03360 0.03857 0.03968 0.04431 0.04783 0.05197 0.05852 0.05976 0.05995 0.06012 0.06023 0.06058 0.06080 0.06095 0.06534 0.06637 0.07041 0.07162 0.07846 0.08261 0.08477 0.08696 0.09182 0.09566 0.13496 0.14637 0.15042 0.15461 0.15983 0.15992 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16013 0.16033 0.16048 0.16109 0.16179 0.16407 0.18482 0.20102 0.20428 0.22002 0.22629 0.23735 0.23790 0.23821 0.24315 0.24684 0.24944 0.25166 0.26289 0.27527 0.29414 0.30787 0.31227 0.31396 0.34028 0.34056 0.34157 0.34263 0.34270 0.34288 0.34358 0.34428 0.34430 0.34434 0.34440 0.34478 0.34536 0.34581 0.34661 0.34956 0.35160 0.35200 0.35259 0.35269 0.35278 0.35315 0.35332 0.39227 0.42055 0.43737 0.45351 0.46042 0.46958 0.47781 0.53826 0.57684 0.00000000e+00 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.66023 2.84704 2.63420 2.65366 2.75872 2.05255 2.62674 2.05240 2.65856 2.63889 2.62265 2.88868 4.26963 2.05481 3.67187 2.07250 2.06563 2.94502 2.06487 2.89622 2.52881 2.85498 2.05235 2.05422 2.07206 2.06647 2.07272 3.46064 3.46296 3.46241 4.37218 2.06880 2.06598 2.06608 2.06892 2.06577 2.06606 2.06614 2.06595 2.06881 2.05136 2.05223 1.93582 2.09347 2.25304 2.11614 1.90246 2.26452 2.10956 2.06698 2.10626 2.08268 2.08658 2.11392 2.18191 1.89098 2.20716 1.57006 2.09031 2.12360 1.76781 1.87976 1.93096 1.91997 1.97798 1.81886 1.86417 1.90914 1.97369 1.80324 1.90282 1.94370 1.94431 1.97980 1.88855 2.09163 2.05663 2.13492 2.12856 2.11493 2.03969 1.94813 1.93184 1.95126 1.88134 1.86050 1.88742 1.84474 1.84445 1.98940 1.84305 1.95626 1.97391 1.91366 1.91129 1.91272 1.91213 1.91202 1.90195 1.91886 1.90668 1.91016 1.91338 1.91409 1.90053 1.91186 1.90833 1.91750 1.90165 1.91148 1.91291 2.10144 2.09265 2.08907 2.07440 2.10428 2.10450 3.19118 3.05871 3.10176 -0.02820 0.00066 -3.12930 -1.80508 2.39272 0.23990 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-0.00002 -0.00013 -0.00007 -0.00011 -0.00005 -0.00003 -0.00005 -0.00009 -0.00011 0.00054 0.00047 0.00052 0.00060 0.00054 0.00058 0.00010 0.00011 0.00011 0.00008 0.00009 0.00009 0.00014 0.00015 0.00014 0.00031 0.00031 0.00031 0.00032 0.00032 0.00032 0.00031 0.00031 0.00030 0.00010 0.00011 0.00009 0.00011 0.00012 0.00010 0.00007 0.00009 0.00006 2.66023 2.84705 2.63421 2.65366 2.75870 2.05255 2.62673 2.05240 2.65857 2.63888 2.62262 2.88869 4.26952 2.05481 3.67184 2.07250 2.06563 2.94502 2.06487 2.89622 2.52881 2.85499 2.05235 2.05422 2.07207 2.06647 2.07270 3.46064 3.46296 3.46241 4.37215 2.06880 2.06598 2.06608 2.06892 2.06577 2.06607 2.06614 2.06595 2.06881 2.05136 2.05223 1.93584 2.09347 2.25302 2.11614 1.90246 2.26451 2.10955 2.06698 2.10626 2.08267 2.08659 2.11392 2.18194 1.89098 2.20715 1.57014 2.09034 2.12363 1.76742 1.87998 1.93093 1.91997 1.97795 1.81886 1.86416 1.90917 1.97370 1.80327 1.90279 1.94370 1.94429 1.97983 1.88854 2.09164 2.05663 2.13491 2.12856 2.11493 2.03969 1.94808 1.93184 1.95130 1.88132 1.86052 1.88743 1.84476 1.84444 1.98941 1.84303 1.95622 1.97396 1.91366 1.91129 1.91272 1.91214 1.91201 1.90195 1.91888 1.90665 1.91016 1.91338 1.91408 1.90054 1.91189 1.90833 1.91748 1.90164 1.91149 1.91290 2.10144 2.09265 2.08907 2.07440 2.10427 2.10451 3.19112 3.05870 3.10185 -0.02811 0.00074 -3.12921 -1.80526 2.39256 0.23976 1.29112 -0.79423 -2.94704 -0.00619 3.13880 -3.09905 0.04594 3.11577 0.00415 -0.04013 3.13143 2.85699 -0.20423 -0.27167 2.95030 -0.00352 3.12952 -3.11520 0.01785 3.13614 0.00308 -0.00197 -3.13503 -3.13124 0.00695 0.00686 -3.13814 1.54701 -0.25041 -2.80018 -1.68948 2.79629 0.24652 0.33929 2.40873 -1.79187 -2.72045 -0.65101 1.43156 -3.13418 1.07099 -1.04488 -1.02523 -3.10325 1.06407 0.98228 -1.09574 3.07158 -0.34065 -2.38104 1.76612 1.71183 -0.32856 -2.46458 -2.49622 1.74657 -0.38944 -1.88066 1.26067 2.37701 -0.76485 0.21038 -2.93147 -0.01204 3.13109 3.12983 -0.01023 1.14062 -3.04707 -0.94166 -2.00124 0.09425 2.19966 -0.97210 1.12641 -3.07134 0.97660 3.07511 -1.12264 -3.12821 -1.02970 1.05574 0.96679 3.06717 -1.13664 -0.98290 1.11747 -3.08634 -3.13947 -1.03910 1.04028 1.12981 -3.07061 -0.97064 3.07973 -1.12069 0.97928 -1.05815 1.02462 3.12459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.001660 0.000413 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.964331e-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 1 1 1 2 2 3 3 4 4 4 7 7 8 8 8 9 9 9 12 12 14 14 15 15 18 18 18 22 22 22 22 23 23 23 27 27 27 31 31 31 36 38 2 9 38 3 7 5 36 6 36 38 8 12 35 40 41 10 11 12 13 14 15 18 16 17 19 20 21 23 27 31 35 24 25 26 28 29 30 32 33 34 37 39 1.4077 1.5066 1.394 1.4043 1.4599 1.0862 1.39 1.0861 1.4069 1.3964 1.3878 1.5286 2.2594 1.0874 1.9431 1.0967 1.0931 1.5584 1.0927 1.5326 1.3382 1.5108 1.0861 1.087 1.0965 1.0935 1.0968 1.8313 1.8325 1.8322 2.3137 1.0948 1.0933 1.0933 1.0948 1.0932 1.0933 1.0934 1.0933 1.0948 1.0855 1.086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 9 1 1 3 2 2 5 6 6 36 2 2 8 7 7 7 35 35 40 1 1 1 10 10 11 7 7 7 9 9 13 12 12 15 14 14 16 14 14 14 19 19 20 23 23 23 27 27 31 22 22 22 24 24 25 22 22 22 28 28 29 22 22 22 32 32 33 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 15 15 15 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 36 36 36 38 38 38 9 38 38 3 7 7 5 36 36 36 38 38 8 12 12 35 40 41 40 41 41 10 11 12 11 12 12 9 13 14 13 14 14 15 18 18 16 17 17 19 20 21 20 21 21 27 31 35 31 35 35 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 4 37 37 4 39 39 110.9143 119.9473 129.0895 121.2459 109.0027 129.7474 120.8687 118.4291 120.6796 119.3286 119.5523 121.1187 125.0143 108.345 126.4611 89.9578 119.7657 121.6731 101.2878 107.7022 110.6358 110.0064 113.3298 104.2129 106.8088 109.3855 113.0842 103.3183 109.0233 111.3658 111.4009 113.4344 108.2058 119.8417 117.8364 122.3219 121.9578 121.1764 116.8658 111.6198 110.6863 111.7989 107.7927 106.5989 108.1412 105.696 105.679 113.9845 105.5991 112.0856 113.0969 109.6445 109.5088 109.5911 109.5571 109.5505 108.9735 109.9426 109.2448 109.4442 109.6284 109.6691 108.8923 109.5418 109.339 109.8648 108.9563 109.5199 109.6016 120.4035 119.8999 119.6948 118.8542 120.5664 120.5792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 8 35 22 15 -1 182.8409 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 9 9 38 38 2 2 2 38 38 38 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 38 38 6 6 36 36 2 2 2 12 12 12 2 2 2 8 8 8 7 7 7 40 40 40 41 41 41 1 1 1 10 10 10 11 11 11 7 7 9 9 13 13 12 12 18 18 12 12 12 15 15 15 27 27 27 31 31 31 35 35 35 23 23 23 31 31 31 35 35 35 23 23 23 27 27 27 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 9 9 9 9 9 9 38 38 38 38 3 3 3 3 7 7 7 7 36 36 36 36 36 36 36 36 38 38 38 38 8 8 8 8 8 8 12 12 12 12 12 12 22 22 22 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 3 7 3 7 10 11 12 10 11 12 4 39 4 39 5 36 5 36 8 12 8 12 4 37 4 37 3 37 3 37 1 39 1 39 35 40 41 35 40 41 9 13 14 9 13 14 23 27 31 23 27 31 23 27 31 7 13 14 7 13 14 7 13 14 15 18 15 18 15 18 16 17 16 17 19 20 21 19 20 21 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 177.718 -1.6158 0.038 -179.2958 -103.4234 137.0925 13.7452 73.9865 -45.4976 -168.8449 -0.3527 179.8414 -177.5602 2.6339 178.5224 0.2416 -2.2968 179.4223 163.6856 -11.7021 -15.5736 169.0387 -0.2027 179.3067 -178.487 1.0224 179.6867 0.1763 -0.1145 -179.6249 -179.4068 0.399 0.3939 -179.8002 88.656 -14.3508 -160.4384 -96.7897 160.2035 14.1159 19.4453 138.0169 -102.6589 -155.8577 -37.286 82.0382 -179.5671 61.371 -59.8615 -58.7329 -177.7948 60.9727 56.2955 -62.7665 176.001 -19.5258 -136.4328 101.1818 98.0719 -18.8352 -141.2205 -143.0327 100.0603 -22.3251 -107.7491 72.2324 136.2001 -43.8184 12.0605 -167.9581 -0.6882 179.401 179.3311 -0.5796 65.3223 -174.6114 -53.9831 -114.6968 5.3696 125.9979 -55.7029 64.5322 -175.9809 55.9506 176.1858 -64.3273 -179.2408 -59.0057 60.4812 55.3753 175.7178 -65.1424 -56.3346 64.0079 -176.8522 -179.8957 -59.5533 59.5866 64.7275 -175.9394 -55.619 176.4494 -64.2176 56.1028 -60.6315 58.7015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 23 27 31 36 38 5 6 10 11 13 16 17 19 20 21 24 25 26 28 29 30 32 33 34 37 39 40 22 6-31G* 41 LANL2DZ D 1 1.0 4.2800000000e-01 1.0000000000e+00 35 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 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 15 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 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 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 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 -0.0571425753 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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4.313785 1.085994 0.000000 4.077650 2.789393 2.962385 5.229768 2.500031 6.259663 2.146357 1.087359 4.463725 4.780052 5.445528 3.553805 3.762475 4.388831 4.980549 4.946337 5.813351 5.083984 5.769929 5.822384 4.581548 4.872979 5.615332 6.673872 5.626713 5.348707 6.134755 7.102003 6.203892 6.146273 5.706447 5.440618 5.774853 6.747955 2.692391 4.309389 4.869532 5.149017 6.132310 0.000000 5.149976 4.292439 5.086238 7.027859 4.887664 8.107200 2.921222 1.943069 4.735796 4.891631 5.560640 3.361858 2.903556 3.938697 3.847579 3.311500 4.688305 5.193412 5.962087 5.734855 5.195552 5.441249 6.019533 7.070653 5.588544 6.081539 6.127615 7.158870 6.254740 5.699335 6.849208 6.911585 6.969046 7.765164 3.398559 6.430409 7.178927 6.491205 7.260137 2.539112 0.000000 0.2576129 0.1864938 0.1442595 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 354 354 354 354 354 MxSgAt= 41 MxSgA2= 41. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 354 354 354 354 354 MxSgAt= 41 MxSgA2= 41. 1 -7.72788669e-01 -5.93780933e-01 2.26446187e+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 6 1 1 1 15 6 1 1 1 6 1 1 1 6 1 1 1 79 6 1 6 1 1 35 0.000180791 0.000091358 0.000123981 -0.000050126 0.000796172 -0.000125702 -0.000059357 -0.000010967 -0.000049291 0.000032115 -0.000007173 0.000019639 -0.000038774 -0.000016659 -0.000063702 -0.000000232 0.000002656 0.000012332 0.000901572 -0.000269244 0.001162420 0.002399794 0.000704435 0.007256139 -0.000099062 -0.000019305 0.000028789 0.000006520 -0.000002554 -0.000014421 0.000011076 0.000034529 0.000026019 -0.000246949 0.000386809 0.001183723 -0.000027461 0.000348396 0.000210421 0.000199572 0.000152637 -0.000006177 -0.000237536 0.000060278 -0.000105518 -0.000098190 0.000048701 0.000242096 -0.000016324 -0.000026100 0.000036122 0.000048414 -0.000075455 0.000017969 -0.000009944 0.000015122 -0.000018789 -0.000015229 -0.000011651 0.000000963 -0.000016666 0.000016009 -0.000000914 0.000201590 0.000338845 -0.000011240 0.000000187 0.000002139 -0.000000165 0.000000996 -0.000004038 0.000003410 0.000000792 0.000006607 -0.000002343 0.000000852 0.000004398 0.000001310 -0.000000641 -0.000015596 -0.000001612 -0.000009734 0.000001724 -0.000003006 0.000005409 0.000000261 -0.000002484 0.000002566 0.000007128 -0.000007508 -0.000064335 -0.000087967 0.000037511 -0.000001631 0.000006371 -0.000020314 -0.000005530 0.000010482 -0.000020025 0.000010613 0.000004441 0.000030749 -0.000223276 -0.000329586 -0.000431525 -0.000017414 -0.000000830 0.000013343 0.000003462 -0.000001017 0.000019996 -0.000086687 0.000028832 -0.000007563 0.000000886 0.000017588 0.000019771 0.000140317 0.000346142 0.000786850 -0.002822427 -0.002553916 -0.010341252 0.010341252 0.001231659 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1113.19125686478 -1113.19125740146 -0.000000536679 -1113.19125740726 -0.000000005803 -1113.19125740898 -0.000000001720 -1113.19125740930 -0.000000000322 -1113.19125740937 -0.000000000062 -1113.19125741 6 1.009256674815e+03 -6.054552501471e+03 2.175859489317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1606904904. IVT= 408096 IEndB= 408096 NGot= 5502926848 MDV= 3918771413 LenX= 3918771413 LenY= 3918644236 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT18926.800S 2024-01-30T00:23:58.000 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 C H H H P C H H H C H H H C H H H Au C H C H H Br 0.118660 0.125738 -0.165873 -0.123711 0.184666 0.166738 0.152501 -0.452445 -0.368404 0.197455 0.184800 -0.239875 0.187542 0.240889 -0.396522 0.165162 0.161235 -0.548659 0.179561 0.178024 0.199696 0.648649 -0.659721 0.214250 0.227492 0.225568 -0.659819 0.214945 0.221112 0.225904 -0.659730 0.224875 0.225326 0.214327 -0.054142 -0.148313 0.165494 -0.190684 0.163739 0.270188 -0.016640 1.00000 -10.22556 -10.22011 -10.21926 -10.21663 -10.21215 -10.21056 -10.20995 -10.20962 -10.20933 -10.20915 -10.19105 -10.18898 -6.62466 -4.78594 -4.78593 -4.78457 -4.19143 -2.38145 -2.36022 -2.35810 -0.92059 -0.86526 -0.83688 -0.80957 -0.80800 -0.78984 -0.74854 -0.74104 -0.72895 -0.72879 -0.70642 -0.67542 -0.64645 -0.60936 -0.58797 -0.58077 -0.55299 -0.53314 -0.50030 -0.49647 -0.49526 -0.48215 -0.46455 -0.46413 -0.46297 -0.45940 -0.45088 -0.43979 -0.43760 -0.43665 -0.43185 -0.43026 -0.42328 -0.42114 -0.40165 -0.39448 -0.38823 -0.38413 -0.38283 -0.37955 -0.37178 -0.36849 -0.36354 -0.35525 -0.34494 -0.34319 -0.33400 -0.33231 -0.31110 -0.30653 -0.29279 -0.27745 -0.26784 -0.25660 -0.10897 -0.04295 -0.03528 -0.02615 -0.02154 -0.01406 -0.00372 0.00031 0.01722 0.03217 0.04295 0.04996 0.07704 0.08419 0.08922 0.09051 0.09269 0.09816 0.10674 0.10848 0.12065 0.12488 0.13084 0.13706 0.13827 0.14245 0.14607 0.14698 0.15488 0.16148 0.16344 0.17142 0.17311 0.17740 0.18517 0.18897 0.19138 0.20247 0.20653 0.21435 0.21895 0.21951 0.22848 0.24144 0.24752 0.24924 0.25514 0.26436 0.28401 0.29870 0.31681 0.32916 0.34073 0.34893 0.35901 0.36652 0.37551 0.38852 0.39631 0.40970 0.43922 0.45440 0.46038 0.46705 0.47525 0.48528 0.49723 0.49854 0.51403 0.51735 0.52174 0.53336 0.54105 0.54914 0.55707 0.56308 0.56895 0.57457 0.58376 0.58874 0.59485 0.60533 0.61028 0.61559 0.62108 0.62551 0.63070 0.63532 0.63817 0.64582 0.65344 0.65650 0.66495 0.67360 0.68561 0.69597 0.70485 0.71419 0.71943 0.72485 0.73936 0.74164 0.76133 0.76639 0.77213 0.79467 0.79920 0.80335 0.80795 0.80939 0.81953 0.82589 0.83215 0.83353 0.83829 0.84727 0.84966 0.85871 0.86443 0.86609 0.87204 0.87883 0.88850 0.89021 0.89524 0.90096 0.90459 0.91279 0.92215 0.92541 0.93392 0.94227 0.95084 0.96087 0.96199 0.97504 0.97826 0.98788 0.99887 1.00114 1.02301 1.02581 1.02733 1.04557 1.06732 1.07533 1.08540 1.11109 1.13596 1.16009 1.16166 1.17985 1.19973 1.22639 1.26208 1.27139 1.29195 1.29660 1.31321 1.32420 1.34943 1.37747 1.38226 1.39575 1.40423 1.41545 1.43006 1.44634 1.46178 1.47243 1.48873 1.51817 1.53247 1.55940 1.59410 1.61407 1.65337 1.67109 1.67338 1.67898 1.69740 1.71649 1.74711 1.76331 1.77438 1.78790 1.79184 1.80095 1.81224 1.83364 1.84989 1.85862 1.87128 1.88751 1.89391 1.90589 1.91521 1.95165 1.96366 1.98260 2.00664 2.01972 2.05339 2.06572 2.07792 2.08847 2.11226 2.13176 2.17144 2.17995 2.19489 2.20224 2.20342 2.20544 2.21344 2.21597 2.22706 2.22812 2.23618 2.23747 2.24022 2.25461 2.25660 2.27169 2.30804 2.33019 2.33695 2.36064 2.37889 2.41016 2.43838 2.44959 2.46626 2.49904 2.56772 2.59331 2.61023 2.62803 2.64322 2.67088 2.71333 2.72677 2.75755 2.79454 2.82565 2.84485 2.89975 2.93306 2.94729 3.17830 3.40021 19.87818 43.65670 43.70684 43.82345 87.90018 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 C H H H P C H H H C H H H C H H H Au C H C H H Br 0.121083 0.121807 -0.165846 -0.122946 0.184962 0.167767 0.166238 -0.465561 -0.369021 0.198343 0.185835 -0.240086 0.187833 0.241681 -0.396910 0.165545 0.161549 -0.549253 0.179522 0.177969 0.200068 0.649249 -0.659661 0.213906 0.227167 0.225230 -0.659579 0.214637 0.220690 0.225698 -0.659502 0.224588 0.224985 0.214096 -0.050022 -0.147460 0.166310 -0.190278 0.164659 0.268690 -0.023980 1.00000 -7.66262597e-01 -5.17871009e-01 2.32390664e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9476 -1.3163 5.9068 6.3574 -126.3105 -96.1018 -129.5892 10.9941 1.4305 -3.2762 -8.9766 21.2320 -12.2554 10.9941 1.4305 -3.2762 71.9162 -271.7274 -70.3521 5.2891 -108.6829 -3.3969 30.0204 -90.7839 33.9049 30.7945 -2055.6856 -4516.5447 -2451.3792 -451.5374 -122.9618 -405.6980 40.4655 -83.7033 -24.0132 -1188.5825 -701.1450 -1120.8310 23.8592 -19.3012 -84.6197 0 -1113.1912574 7.482E-9 7.838E-6 -6.6739093,15.7855091,-9.1115998,8.1738784,1.06356,-2.43576 C01 [X(C16H22Au1Br1P1)] -0.3326885 -1.8575773 1.3326857 -0.000004145 -0.000007178 -0.000000194 0.000007457 0.000007023 0.000019746 -0.000005503 -0.000003961 0.000000488 -0.000001169 -0.000002277 0.000004455 -0.000001946 -0.000001814 0.000000463 -0.000000606 -0.000004254 0.000005702 0.000009590 -0.000022653 -0.000036102 -0.000011677 0.000029820 0.000039601 0.000002801 0.000004233 -0.000002515 0.000000705 0.000002716 0.000007379 0.000001866 -0.000000535 0.000005955 -0.000012489 0.000001829 0.000011649 0.000004928 0.000004145 0.000004112 0.000006679 0.000007075 -0.000002299 -0.000004721 0.000005835 -0.000000711 0.000001450 0.000004825 -0.000000470 0.000002048 0.000000520 -0.000001761 0.000004273 -0.000008677 0.000004784 -0.000003663 0.000001652 0.000000022 0.000000185 -0.000000490 -0.000000294 -0.000002102 0.000001418 0.000000172 -0.000001896 0.000005986 -0.000007282 -0.000001356 -0.000000219 -0.000007611 -0.000001240 -0.000001197 -0.000006899 0.000000547 0.000002609 -0.000006699 -0.000000209 -0.000000210 -0.000004646 -0.000002038 -0.000000322 -0.000002099 -0.000001521 0.000000214 -0.000005131 0.000001531 0.000000719 -0.000004427 -0.000001070 -0.000001525 -0.000006108 0.000000398 -0.000006028 -0.000004274 -0.000001829 -0.000001369 -0.000002163 -0.000002315 -0.000003740 -0.000000938 -0.000003166 -0.000002630 -0.000006080 0.000018529 0.000005231 -0.000005380 -0.000000257 -0.000000876 0.000004880 -0.000000884 -0.000003677 0.000003419 0.000003857 -0.000000435 0.000005562 -0.000000201 -0.000001825 0.000005859 -0.000007772 -0.000016853 -0.000004242 0.000006932 0.000006893 -0.000005925 500.01551099999995 AuxInfo=1/0/N:15,18,4,36,38,3,9,8,14,1,2,12,7,41;23,27,31,22;35/E:;(1,2,3);/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3;;/rA:41nC3C3C3C3HHC3CCHHCHC3C3HHCHHHP4CHHHCHHHCHHHAuC3HC3HHBr/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;s12;s12;s14;s15;s15;s14;s18;s18;s18;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s8s22;s3s4;s36;s1s4;s38;s8;s8;/rC:.6569,3.6404,.9345;1.1932,2.3956,.5542;2.2776,1.8285,1.2431;2.2781,3.7674,2.703;2.6713,.8568,.9594;2.7069,4.2932,3.5511;.4569,1.8942,-.6024;.8895,.8774,-1.4421;-.4574,4.0517,.0078;-.1021,4.8215,-.6878;-1.3215,4.4714,.5293;-.7941,2.7532,-.7856;-.9312,2.9604,-1.8497;-2.0461,2.033,-.2729;-2.9442,1.5574,-1.1435;-2.8225,1.6741,-2.2164;-3.8348,1.0347,-.8041;-2.2145,1.8883,1.2215;-2.3447,2.8616,1.7094;-3.0914,1.2779,1.4541;-1.3388,1.4194,1.6865;-1.0248,-2.3652,1.1438;-.727,-4.0331,.4488;-1.2071,-4.7866,1.0815;-1.1405,-4.0867,-.5619;.3484,-4.2248,.4035;-2.8448,-2.2049,1.2854;-3.2474,-3.0316,1.8796;-3.0863,-1.2541,1.7679;-3.2901,-2.2183,.287;-.4003,-2.4274,2.8651;.6813,-2.587,2.8562;-.615,-1.4779,3.3627;-.8862,-3.2445,3.4079;-.0943,-.6491,-.098;2.8133,2.5237,2.321;3.6445,2.1021,2.8775;1.2041,4.3335,2.0131;.7999,5.2957,2.3135;1.927,.5538,-1.408;.1595,.6495,-3.2284;/R:/0/N:15,18,23,27,31,4,36,38,3,9,14,1,2,12,7,8,35,41,22/E:(3,4,5)/CRV:1.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,17.2,19.4 Gaussian 09 GINC-KIMIK6006 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:15,18,4,36,38,3,9,8,14,1,2,12,7,41;23,27,31,22;35/E:;(1,2,3);/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3;;/rA:41nC3C3C3C3HHC3CCHHCHC3C3HHCHHHP4CHHHCHHHCHHHAuC3HC3HHBr/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;s12;s12;s14;s15;s15;s14;s18;s18;s18;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s8s22;s3s4;s36;s1s4;s38;s8;s8;/rC:.6569,3.6404,.9345;1.1932,2.3956,.5542;2.2776,1.8285,1.2431;2.2781,3.7674,2.703;2.6713,.8568,.9594;2.7069,4.2932,3.5511;.4569,1.8942,-.6024;.8895,.8774,-1.4421;-.4574,4.0517,.0078;-.1021,4.8215,-.6878;-1.3215,4.4714,.5293;-.7941,2.7532,-.7856;-.9312,2.9604,-1.8497;-2.0461,2.033,-.2729;-2.9442,1.5574,-1.1435;-2.8225,1.6741,-2.2164;-3.8348,1.0347,-.8041;-2.2145,1.8883,1.2215;-2.3447,2.8616,1.7094;-3.0914,1.2779,1.4541;-1.3388,1.4194,1.6865;-1.0248,-2.3652,1.1438;-.727,-4.0331,.4488;-1.2071,-4.7866,1.0815;-1.1405,-4.0867,-.5619;.3484,-4.2248,.4035;-2.8448,-2.2049,1.2854;-3.2474,-3.0316,1.8796;-3.0863,-1.2541,1.7679;-3.2901,-2.2183,.287;-.4003,-2.4274,2.8651;.6813,-2.587,2.8562;-.615,-1.4779,3.3627;-.8862,-3.2445,3.4079;-.0943,-.6491,-.098;2.8133,2.5237,2.321;3.6445,2.1021,2.8775;1.2041,4.3335,2.0131;.7999,5.2957,2.3135;1.927,.5538,-1.408;.1595,.6495,-3.2284;/R:/0/N:15,18,23,27,31,4,36,38,3,9,14,1,2,12,7,8,35,41,22/E:(3,4,5)/CRV:1.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,17.2,19.4 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 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 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 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 1.0078250 78.9183361 0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 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 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-38746.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 1 1 1 2 2 3 3 4 4 4 7 7 8 8 8 9 9 9 12 12 14 14 15 15 18 18 18 22 22 22 22 23 23 23 27 27 27 31 31 31 36 38 2 9 38 3 7 5 36 6 36 38 8 12 35 40 41 10 11 12 13 14 15 18 16 17 19 20 21 23 27 31 35 24 25 26 28 29 30 32 33 34 37 39 1.4077 1.5066 1.394 1.4043 1.4599 1.0862 1.39 1.0861 1.4069 1.3964 1.3878 1.5286 2.2594 1.0874 1.9431 1.0967 1.0931 1.5584 1.0927 1.5326 1.3382 1.5108 1.0861 1.087 1.0965 1.0935 1.0968 1.8313 1.8325 1.8322 2.3137 1.0948 1.0933 1.0933 1.0948 1.0932 1.0933 1.0934 1.0933 1.0948 1.0855 1.086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 2 2 9 1 1 3 2 2 5 6 6 36 2 2 8 7 7 7 35 35 40 1 1 1 10 10 11 7 7 7 9 9 13 12 12 15 14 14 16 14 14 14 19 19 20 23 23 23 27 27 31 22 22 22 24 24 25 22 22 22 28 28 29 22 22 22 32 32 33 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 15 15 15 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 31 31 31 31 31 31 36 36 36 38 38 38 9 38 38 3 7 7 5 36 36 36 38 38 8 12 12 35 40 41 40 41 41 10 11 12 11 12 12 9 13 14 13 14 14 15 18 18 16 17 17 19 20 21 20 21 21 27 31 35 31 35 35 24 25 26 25 26 26 28 29 30 29 30 30 32 33 34 33 34 34 4 37 37 4 39 39 110.9143 119.9473 129.0895 121.2459 109.0027 129.7474 120.8687 118.4291 120.6796 119.3286 119.5523 121.1187 125.0143 108.345 126.4611 89.9578 119.7657 121.6731 101.2878 107.7022 110.6358 110.0064 113.3298 104.2129 106.8088 109.3855 113.0842 103.3183 109.0233 111.3658 111.4009 113.4344 108.2058 119.8417 117.8364 122.3219 121.9578 121.1764 116.8658 111.6198 110.6863 111.7989 107.7927 106.5989 108.1412 105.696 105.679 113.9845 105.5991 112.0856 113.0969 109.6445 109.5088 109.5911 109.5571 109.5505 108.9735 109.9426 109.2448 109.4442 109.6284 109.6691 108.8923 109.5418 109.339 109.8648 108.9563 109.5199 109.6016 120.4035 119.8999 119.6948 118.8542 120.5664 120.5792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 8 8 35 35 22 22 15 15 -1 -2 182.8409 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.251 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 9 9 38 38 2 2 2 38 38 38 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 38 38 6 6 36 36 2 2 2 12 12 12 2 2 2 8 8 8 7 7 7 40 40 40 41 41 41 1 1 1 10 10 10 11 11 11 7 7 9 9 13 13 12 12 18 18 12 12 12 15 15 15 27 27 27 31 31 31 35 35 35 23 23 23 31 31 31 35 35 35 23 23 23 27 27 27 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 9 9 9 9 9 9 38 38 38 38 3 3 3 3 7 7 7 7 36 36 36 36 36 36 36 36 38 38 38 38 8 8 8 8 8 8 12 12 12 12 12 12 22 22 22 22 22 22 22 22 22 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 31 31 31 31 31 31 31 31 31 3 7 3 7 10 11 12 10 11 12 4 39 4 39 5 36 5 36 8 12 8 12 4 37 4 37 3 37 3 37 1 39 1 39 35 40 41 35 40 41 9 13 14 9 13 14 23 27 31 23 27 31 23 27 31 7 13 14 7 13 14 7 13 14 15 18 15 18 15 18 16 17 16 17 19 20 21 19 20 21 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 32 33 34 32 33 34 32 33 34 177.718 -1.6158 0.038 -179.2958 -103.4234 137.0925 13.7452 73.9865 -45.4976 -168.8449 -0.3527 179.8414 -177.5602 2.6339 178.5224 0.2416 -2.2968 179.4223 163.6856 -11.7021 -15.5736 169.0387 -0.2027 179.3067 -178.487 1.0224 179.6867 0.1763 -0.1145 -179.6249 -179.4068 0.399 0.3939 -179.8002 88.656 -14.3508 -160.4384 -96.7897 160.2035 14.1159 19.4453 138.0169 -102.6589 -155.8577 -37.286 82.0382 -179.5671 61.371 -59.8615 -58.7329 -177.7948 60.9727 56.2955 -62.7665 176.001 -19.5258 -136.4328 101.1818 98.0719 -18.8352 -141.2205 -143.0327 100.0603 -22.3251 -107.7491 72.2324 136.2001 -43.8184 12.0605 -167.9581 -0.6882 179.401 179.3311 -0.5796 65.3223 -174.6114 -53.9831 -114.6968 5.3696 125.9979 -55.7029 64.5322 -175.9809 55.9506 176.1858 -64.3273 -179.2408 -59.0057 60.4812 55.3753 175.7178 -65.1424 -56.3346 64.0079 -176.8522 -179.8957 -59.5533 59.5866 64.7275 -175.9394 -55.619 176.4494 -64.2176 56.1028 -60.6315 58.7015 179.0219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 9.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. 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. 0.00157 0.00195 0.00202 0.00232 0.00369 0.00477 0.00634 0.00785 0.01124 0.01664 0.01730 0.01849 0.01890 0.01944 0.02072 0.02195 0.02232 0.02457 0.02497 0.02742 0.02848 0.02881 0.03028 0.03296 0.03795 0.03916 0.03942 0.04073 0.04098 0.04211 0.04241 0.04268 0.04491 0.04595 0.04860 0.05109 0.05735 0.05896 0.05940 0.06276 0.06492 0.06808 0.07129 0.07285 0.07460 0.08580 0.08741 0.10542 0.10922 0.11214 0.11460 0.11508 0.11656 0.11687 0.11784 0.11867 0.12567 0.12666 0.12686 0.12718 0.12874 0.12943 0.13252 0.14323 0.15148 0.15193 0.15504 0.15689 0.16695 0.17651 0.18325 0.19158 0.19199 0.19428 0.20481 0.21889 0.21999 0.22175 0.22243 0.23762 0.24046 0.26708 0.28323 0.29296 0.32012 0.33330 0.33423 0.33572 0.33933 0.34301 0.34368 0.34390 0.34452 0.34585 0.34648 0.34661 0.34735 0.34822 0.35171 0.35197 0.35240 0.35714 0.35894 0.36163 0.36310 0.36326 0.36449 0.36552 0.36667 0.38734 0.40799 0.41784 0.43974 0.46858 0.50924 0.53663 0.63009 Angle between quadratic step and forces= 72.17 degrees. 1 2 0.00046517 0.00000010 0.00000008 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.66023 2.84704 2.63420 2.65366 2.75872 2.05255 2.62674 2.05240 2.65856 2.63889 2.62265 2.88868 4.26963 2.05481 3.67187 2.07250 2.06563 2.94502 2.06487 2.89622 2.52881 2.85498 2.05235 2.05422 2.07206 2.06647 2.07272 3.46064 3.46296 3.46241 4.37218 2.06880 2.06598 2.06608 2.06892 2.06577 2.06606 2.06614 2.06595 2.06881 2.05136 2.05223 1.93582 2.09347 2.25304 2.11614 1.90246 2.26452 2.10956 2.06698 2.10626 2.08268 2.08658 2.11392 2.18191 1.89098 2.20716 1.57006 2.09031 2.12360 1.76781 1.87976 1.93096 1.91997 1.97798 1.81886 1.86417 1.90914 1.97369 1.80324 1.90282 1.94370 1.94431 1.97980 1.88855 2.09163 2.05663 2.13492 2.12856 2.11493 2.03969 1.94813 1.93184 1.95126 1.88134 1.86050 1.88742 1.84474 1.84445 1.98940 1.84305 1.95626 1.97391 1.91366 1.91129 1.91272 1.91213 1.91202 1.90195 1.91886 1.90668 1.91016 1.91338 1.91409 1.90053 1.91186 1.90833 1.91750 1.90165 1.91148 1.91291 2.10144 2.09265 2.08907 2.07440 2.10428 2.10450 3.19118 3.05871 3.10176 -0.02820 0.00066 -3.12930 -1.80508 2.39272 0.23990 1.29131 -0.79408 -2.94690 -0.00616 3.13883 -3.09901 0.04597 3.11580 0.00422 -0.04009 3.13151 2.85685 -0.20424 -0.27181 2.95028 -0.00354 3.12949 -3.11519 0.01784 3.13612 0.00308 -0.00200 -3.13505 -3.13124 0.00696 0.00688 -3.13811 1.54734 -0.25047 -2.80018 -1.68930 2.79608 0.24637 0.33938 2.40885 -1.79174 -2.72023 -0.65076 1.43184 -3.13404 1.07113 -1.04478 -1.02508 -3.10310 1.06417 0.98254 -1.09548 3.07180 -0.34079 -2.38120 1.76596 1.71168 -0.32874 -2.46476 -2.49639 1.74638 -0.38965 -1.88058 1.26069 2.37714 -0.76478 0.21049 -2.93142 -0.01201 3.13114 3.12992 -0.01012 1.14009 -3.04754 -0.94218 -2.00184 0.09372 2.19908 -0.97220 1.12630 -3.07145 0.97652 3.07502 -1.12272 -3.12834 -1.02984 1.05560 0.96648 3.06685 -1.13695 -0.98322 1.11715 -3.08665 -3.13977 -1.03940 1.03998 1.12971 -3.07072 -0.97073 3.07962 -1.12081 0.97918 -1.05822 1.02453 3.12452 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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4.907375 5.070085 5.964322 4.333204 4.846778 2.434209 3.066405 2.807141 3.393161 4.066037 1.094827 0.000000 6.217911 5.753935 6.208789 7.407261 6.185387 8.216682 5.299450 5.536665 6.177403 7.200644 6.118069 5.275742 5.957679 4.006535 4.049849 4.951630 3.523408 3.306641 4.182409 2.551378 3.195029 2.423566 3.876728 4.059653 4.151793 4.741666 1.093159 1.788215 0.000000 7.093874 6.438957 6.949124 8.524785 6.741421 9.434985 5.634179 5.481147 6.885845 7.789286 6.977627 5.665422 6.078616 4.464878 4.052439 4.651509 3.474115 4.346855 5.359361 3.691204 4.358852 2.426385 3.144720 3.400935 2.971940 4.156743 1.093312 1.788788 1.778846 0.000000 6.454638 5.580382 5.283410 6.750953 4.883825 7.435767 5.606610 5.580124 7.081347 8.078270 7.341534 6.349955 7.179129 5.696580 6.198332 6.964989 6.102932 4.961677 5.752353 4.791851 4.131264 1.832228 2.919631 3.065693 3.878911 3.138624 2.919062 3.072867 3.129716 3.878406 0.000000 6.517211 5.512530 4.964604 6.553791 4.406539 7.205754 5.665107 5.524643 7.313177 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2.313660 3.485864 4.443945 3.623109 3.637750 3.449554 4.419190 3.577623 3.581067 3.469297 3.617269 3.596400 4.433380 0.000000 2.796279 2.400541 1.390013 1.406851 2.156984 2.157696 3.807189 4.535626 4.287572 4.778328 4.909202 4.766258 5.621950 5.530122 6.788571 7.285000 7.495382 5.185623 5.205124 6.096604 4.342971 6.325993 7.683144 8.434441 8.224346 7.435974 7.446172 8.233308 7.027276 7.992208 5.927530 5.563346 5.371256 6.938276 4.936766 0.000000 3.881642 3.390115 2.148221 2.161177 2.485403 2.476592 4.723729 5.267743 5.372347 5.843269 5.982391 5.791738 6.634772 6.504820 7.737976 8.243361 8.404439 6.092272 6.149179 6.933827 5.168913 6.690730 7.915218 8.615009 8.545581 7.550800 7.949619 8.651545 7.602601 8.571268 6.072614 5.546982 5.585262 7.028191 5.513745 1.085533 0.000000 1.393961 2.425704 2.832018 1.396438 3.917988 2.150743 3.653656 4.897133 2.619417 3.039596 2.932427 3.784569 4.622314 4.591471 5.905842 6.416714 6.649031 4.276917 3.853956 5.301007 3.881360 7.113171 8.727973 9.479374 9.111943 8.750286 7.724883 8.606879 7.049079 8.130459 7.000684 6.991296 6.237203 7.983855 5.564945 2.441294 3.417916 0.000000 2.159210 3.414747 3.917984 2.161579 5.003954 2.484619 4.493367 5.799475 2.906041 3.169645 2.891925 4.313915 5.077658 5.043259 6.320143 6.837983 7.025444 4.678590 4.022285 5.658978 4.471349 7.961660 9.635159 10.353694 10.003121 9.720677 8.402370 9.268913 7.635502 8.791828 7.835204 7.902275 6.998846 8.773618 6.477284 3.426049 4.313785 1.085994 0.000000 4.077650 2.789393 2.962385 5.229768 2.500031 6.259663 2.146357 1.087359 4.463725 4.780052 5.445528 3.553805 3.762475 4.388831 4.980549 4.946337 5.813351 5.083984 5.769929 5.822384 4.581548 4.872979 5.615332 6.673872 5.626713 5.348707 6.134755 7.102003 6.203892 6.146273 5.706447 5.440618 5.774853 6.747955 2.692391 4.309389 4.869532 5.149017 6.132310 0.000000 5.149976 4.292439 5.086238 7.027859 4.887664 8.107200 2.921222 1.943069 4.735796 4.891631 5.560640 3.361858 2.903556 3.938697 3.847579 3.311500 4.688305 5.193412 5.962087 5.734855 5.195552 5.441249 6.019533 7.070653 5.588544 6.081539 6.127615 7.158870 6.254740 5.699335 6.849208 6.911585 6.969046 7.765164 3.398559 6.430409 7.178927 6.491205 7.260137 2.539112 0.000000 0.2576129 0.1864938 0.1442595 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 354 354 354 354 354 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1113.19125740935 -1113.19125741 1 1.009256671868e+03 -6.054552519800e+03 2.175859510594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1606904904. IVT= 408096 IEndB= 408096 NGot= 5502926848 MDV= 3918771413 LenX= 3918771413 LenY= 3918644236 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 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= 5502926099 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=1607372827. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 3.31D+02 9.41D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 3.05D+01 8.14D-01. 123 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 3.50D-01 6.91D-02. 123 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 1.24D-03 5.34D-03. 123 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 2.19D-06 1.57D-04. 90 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 2.11D-09 3.35D-06. 7 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 1.67D-12 1.13D-07. 3 vectors produced by pass 7 Test12= 2.02D-14 1.00D-09 XBig12= 1.84D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 715 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.307 20.542 351.924 53.055 49.825 335.136 337.433 7.675 403.012 64.744 65.383 403.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6594.900S 2024-01-30T00:29:32.000 -10.22556 -10.22011 -10.21926 -10.21664 -10.21215 -10.21056 -10.20995 -10.20962 -10.20933 -10.20915 -10.19105 -10.18898 -6.62466 -4.78594 -4.78593 -4.78457 -4.19143 -2.38145 -2.36022 -2.35810 -0.92059 -0.86526 -0.83688 -0.80957 -0.80800 -0.78984 -0.74854 -0.74104 -0.72895 -0.72879 -0.70642 -0.67542 -0.64645 -0.60936 -0.58797 -0.58077 -0.55299 -0.53314 -0.50030 -0.49647 -0.49526 -0.48215 -0.46455 -0.46413 -0.46297 -0.45940 -0.45088 -0.43979 -0.43760 -0.43665 -0.43185 -0.43026 -0.42328 -0.42114 -0.40165 -0.39448 -0.38823 -0.38413 -0.38283 -0.37955 -0.37178 -0.36849 -0.36354 -0.35525 -0.34494 -0.34319 -0.33400 -0.33231 -0.31110 -0.30653 -0.29279 -0.27745 -0.26784 -0.25660 -0.10897 -0.04295 -0.03528 -0.02615 -0.02154 -0.01406 -0.00372 0.00031 0.01722 0.03217 0.04295 0.04996 0.07704 0.08419 0.08922 0.09051 0.09269 0.09816 0.10674 0.10848 0.12065 0.12488 0.13084 0.13706 0.13827 0.14245 0.14607 0.14698 0.15488 0.16148 0.16344 0.17142 0.17311 0.17740 0.18517 0.18897 0.19138 0.20247 0.20653 0.21435 0.21895 0.21951 0.22848 0.24144 0.24752 0.24924 0.25514 0.26436 0.28401 0.29870 0.31681 0.32916 0.34073 0.34893 0.35901 0.36652 0.37551 0.38852 0.39631 0.40970 0.43922 0.45440 0.46038 0.46705 0.47525 0.48528 0.49723 0.49854 0.51403 0.51735 0.52174 0.53336 0.54105 0.54914 0.55707 0.56308 0.56895 0.57457 0.58376 0.58874 0.59485 0.60533 0.61028 0.61559 0.62108 0.62551 0.63070 0.63532 0.63817 0.64582 0.65344 0.65650 0.66495 0.67360 0.68561 0.69597 0.70485 0.71419 0.71943 0.72485 0.73936 0.74164 0.76133 0.76639 0.77213 0.79468 0.79920 0.80335 0.80795 0.80939 0.81953 0.82589 0.83215 0.83353 0.83829 0.84727 0.84966 0.85871 0.86443 0.86609 0.87204 0.87883 0.88850 0.89021 0.89524 0.90096 0.90459 0.91279 0.92215 0.92541 0.93392 0.94227 0.95084 0.96087 0.96199 0.97504 0.97826 0.98788 0.99887 1.00114 1.02301 1.02581 1.02733 1.04557 1.06732 1.07533 1.08540 1.11109 1.13596 1.16009 1.16166 1.17985 1.19973 1.22639 1.26208 1.27139 1.29195 1.29660 1.31321 1.32420 1.34943 1.37747 1.38226 1.39575 1.40423 1.41545 1.43006 1.44634 1.46178 1.47243 1.48873 1.51817 1.53247 1.55940 1.59410 1.61407 1.65337 1.67109 1.67338 1.67898 1.69740 1.71649 1.74711 1.76331 1.77438 1.78790 1.79184 1.80095 1.81224 1.83364 1.84989 1.85862 1.87128 1.88751 1.89391 1.90589 1.91521 1.95165 1.96366 1.98260 2.00664 2.01972 2.05339 2.06572 2.07792 2.08847 2.11226 2.13176 2.17144 2.17995 2.19489 2.20224 2.20342 2.20544 2.21344 2.21597 2.22706 2.22812 2.23618 2.23747 2.24022 2.25461 2.25660 2.27169 2.30804 2.33019 2.33695 2.36064 2.37889 2.41016 2.43838 2.44959 2.46626 2.49904 2.56772 2.59331 2.61023 2.62803 2.64322 2.67088 2.71333 2.72677 2.75755 2.79454 2.82565 2.84485 2.89975 2.93306 2.94729 3.17830 3.40021 19.87818 43.65670 43.70685 43.82345 87.90018 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 C H H H P C H H H C H H H C H H H Au C H C H H Br 0.121084 0.121808 -0.165846 -0.122948 0.184962 0.167767 0.166240 -0.465561 -0.369021 0.198343 0.185835 -0.240086 0.187833 0.241681 -0.396911 0.165545 0.161549 -0.549252 0.179522 0.177969 0.200068 0.649248 -0.659661 0.213906 0.227167 0.225230 -0.659580 0.214637 0.220690 0.225698 -0.659502 0.224588 0.224985 0.214096 -0.050022 -0.147461 0.166311 -0.190278 0.164659 0.268690 -0.023981 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 12 14 15 18 22 23 27 31 35 36 38 41 C C C C C C C C C C C P C C C Au C C Br 0.121084 0.121808 0.019117 0.044819 0.166240 -0.196871 0.015157 -0.052253 0.241681 -0.069817 0.008305 0.649248 0.006641 0.001445 0.004167 -0.050022 0.018850 -0.025619 -0.023981 1.00000 -7.66265945e-01 -5.17869205e-01 2.32390300e+00 2.84306948e+02 2.05418225e+01 3.51923776e+02 5.30551527e+01 4.98252063e+01 3.35135791e+02 -0.0006 0.0005 0.0011 4.6387 6.9279 14.6505 28.1573 39.6886 50.8905 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0194 39.2286 50.4127 51.8169 54.4549 58.3502 83.5783 90.9950 111.5058 134.6071 155.4635 159.8841 163.6420 184.8401 193.8229 202.4358 206.8564 224.1949 227.8535 242.3551 244.6653 256.7186 316.4126 336.3016 355.0909 357.7453 417.1572 428.0788 459.2282 495.7319 532.0288 564.3553 586.9082 622.0171 661.5618 666.6749 720.0034 722.6938 730.1546 747.3057 749.0440 776.3402 803.1118 809.7152 825.8001 857.1364 870.2641 888.7977 891.4197 892.0899 934.1940 947.6257 974.0905 991.2960 994.5495 998.3452 1001.2861 1010.7682 1027.5887 1042.0904 1054.2464 1059.8490 1088.0907 1127.2146 1190.0727 1201.4648 1210.2112 1245.9086 1268.5456 1286.2464 1287.5204 1326.7413 1333.3997 1344.8097 1351.6818 1355.1307 1371.5011 1385.3372 1445.4510 1470.5399 1474.2493 1475.0881 1475.9861 1481.5155 1484.1076 1491.1120 1494.7797 1501.0968 1509.3479 1517.3592 1521.9723 1525.1707 1626.6368 1653.6949 1718.6570 3047.8826 3065.3399 3066.7318 3068.3407 3070.0009 3097.2726 3109.3157 3124.0907 3134.7506 3153.3966 3155.7747 3157.8011 3163.5005 3164.4942 3165.2028 3166.6855 3189.1316 3199.7859 3205.0230 3215.0621 3225.1148 3246.9777 4.7288 4.5035 3.9275 5.8332 6.5293 3.9171 6.4443 6.6669 4.7233 4.0725 3.0155 3.2865 3.2457 2.7429 1.1772 7.9909 1.0568 1.0957 1.3456 2.4591 2.4711 2.4874 2.3666 5.3582 3.6451 4.2127 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