Gaussian 16 GINC-KIMIK2196 ASOLE Title Card Required AM64L-G16RevA.03 18-Aug-2026 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 RB3LYP Gen FOpt #popt freq b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=acetonitrile,pcm) nosymm pop=(Orbitals=20) 218.9369999999999 0 1 AuxInfo=1/0/N:35,4,19,20,21,22,11,2,1,8,17,18,14,9,10,15,16/E:(3,4,5,6)(11,12)(16,17)/CRV:8.3,9.3,10.3,14.1/rA:38nC3C3HCHHHC3O1OCHHBOOCCCCCCHHHHHHHHHHHHCHHH/rB:s1;s2;s1;s4;s4;s4;s2;s8;s8;s10;s11;s11;s1;s14;s14;s15;s16s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s11;s35;s35;s35;/rC:-1.0181,.3787,.0131;-.2812,1.5059,.029;.8102,1.5017,-.0371;-.387,-.9805,-.1032;.7103,-.9327,-.1658;-.668,-1.6079,.7607;-.7725,-1.5039,-.9956;-.9509,2.8134,.1356;-2.1638,2.9683,.2101;-.0769,3.8339,.1409;-.6436,5.1643,.2419;-1.3281,5.3196,-.6065;-1.237,5.224,1.1674;-2.5889,.4205,.1171;-3.4001,.3219,-.9841;-3.2569,.3195,1.3103;-4.7825,.4248,-.5085;-4.6527,.0013,1.0039;-5.2065,1.8818,-.7006;-5.6494,-.4968,-1.3557;-4.8097,-1.5031,1.2307;-5.5439,.7803,1.9616;-4.5656,2.5604,-.1232;-5.1036,2.141,-1.7652;-6.2565,2.0331,-.4102;-5.2668,-1.5255,-1.3612;-6.6832,-.5078,-.9772;-5.6711,-.1324,-2.3936;-4.5107,-1.74,2.2625;-5.8514,-1.826,1.0892;-4.1678,-2.0791,.5481;-5.38,.427,2.9907;-5.3278,1.8558,1.9284;-6.6052,.6261,1.7128;.5069,6.1467,.2356;1.0894,6.0634,-.695;.1179,7.1737,.3105;1.1808,5.9679,1.0878; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-7796.inp" -scrdir="/scratch/" mem=20GB chk=alkene.chk #p opt freq b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solv 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=2,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=2/2 6/7=2,8=2,9=2,10=2,28=1,96=20/1 7/30=1/1,2,3,16 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=2,74=-5,82=7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=2/2 7/30=1/1,2,3,16 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=1,96=20/1 99/9=1/99 Title Card Required 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 12 12 1 12 1 1 1 12 16 16 12 1 1 11 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 0 1 1 1 0 0 0 0 1 1 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/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 1 1 1 2 2 4 4 4 8 8 10 11 11 11 14 14 15 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 35 35 2 4 14 3 8 5 6 7 9 10 11 12 13 35 15 16 17 18 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 1.3468 1.5031 1.5748 1.0934 1.4728 1.1001 1.1041 1.104 1.225 1.3437 1.4496 1.1011 1.1011 1.5129 1.3713 1.3711 1.4655 1.464 1.576 1.5295 1.5228 1.5295 1.5226 1.0976 1.1005 1.0998 1.0975 1.101 1.1003 1.1 1.0998 1.0999 1.1003 1.0974 1.1009 1.1011 1.1008 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 3 1 1 1 5 5 6 2 2 9 8 10 10 10 12 12 13 1 1 15 14 14 15 15 15 18 18 19 16 16 16 17 17 21 17 17 17 23 23 24 17 17 17 26 26 27 18 18 18 29 29 30 18 18 18 32 32 33 11 11 11 36 36 37 1 1 1 2 2 2 4 4 4 4 4 4 8 8 8 10 11 11 11 11 11 11 14 14 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 35 35 35 35 35 35 4 14 14 3 8 8 5 6 7 6 7 7 9 10 10 11 12 13 35 13 35 35 15 16 16 17 18 18 19 20 19 20 20 17 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 121.8714 121.5214 116.6072 122.8327 119.6713 117.4958 112.5784 110.2717 110.1611 108.845 108.8353 105.9158 124.5317 112.2553 123.213 116.2939 108.5961 108.6024 107.3559 107.7599 112.2043 112.2186 122.351 122.7833 113.9115 106.9959 107.3603 102.409 106.7173 108.2967 113.5416 114.7186 110.413 102.7639 106.2983 108.3745 113.4654 114.6987 110.4841 111.1589 108.6632 111.257 107.9778 109.4809 108.1954 111.813 110.4492 109.6086 108.6485 108.2136 108.0035 108.8407 111.5242 111.2961 108.3591 108.1059 108.6124 109.6764 111.5398 110.5169 108.2804 108.0532 108.6795 110.9021 109.6833 110.9038 108.3627 108.5486 108.3638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 14 14 2 2 2 14 14 14 2 2 4 4 1 1 3 3 2 9 8 8 8 10 10 10 12 12 12 13 13 13 1 16 1 15 14 14 14 14 14 14 15 15 15 19 19 19 20 20 20 15 15 15 18 18 18 20 20 20 15 15 15 18 18 18 19 19 19 16 16 16 17 17 17 22 22 22 16 16 16 17 17 17 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 8 8 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 4 4 4 4 4 4 14 14 14 14 8 8 8 8 10 10 11 11 11 35 35 35 35 35 35 35 35 35 15 15 16 16 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 3 8 3 8 5 6 7 5 6 7 15 16 15 16 9 10 9 10 11 11 12 13 35 36 37 38 36 37 38 36 37 38 17 17 18 18 18 19 20 17 21 22 16 21 22 16 21 22 16 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 -0.235 179.5825 179.7072 -0.4753 0.2711 122.0406 -121.4066 -179.6738 -57.9043 58.6484 99.0777 -92.7847 -80.9772 87.1604 -0.1999 179.868 179.6273 -0.3048 179.9529 0.0197 -58.6919 58.2329 179.7808 60.3175 179.9719 -60.3712 -58.9205 60.7339 -179.6092 179.5716 -60.774 58.8829 -178.9318 11.9654 -163.6138 5.4358 -22.5014 97.0432 -144.0832 -18.8953 100.5515 -140.6778 24.9541 -89.3782 142.3377 -89.6995 155.9682 27.6841 142.0292 27.6969 -100.5871 -60.452 58.2375 177.2532 51.609 170.2985 -70.6858 -177.9378 -59.2483 59.7674 54.4116 175.531 -65.5869 -59.2525 61.8669 -179.251 170.9195 -67.961 50.9211 56.6613 176.155 -62.3803 168.8626 -71.6437 49.821 -60.7142 58.7795 -179.7558 -65.256 54.696 175.7168 -179.3988 -59.4469 61.574 50.8326 170.7846 -68.1946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 1 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00306 0.00375 0.00376 0.00465 0.00467 0.00595 0.00600 0.00725 0.01036 0.01125 0.01242 0.01368 0.01554 0.02004 0.02173 0.02437 0.02793 0.03814 0.04073 0.05389 0.05451 0.05461 0.05534 0.05562 0.05603 0.05652 0.05694 0.05764 0.05770 0.05777 0.05821 0.05840 0.06126 0.06981 0.07424 0.07447 0.11098 0.11256 0.12614 0.13575 0.14641 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.17565 0.21721 0.21923 0.22000 0.24668 0.24993 0.25000 0.25000 0.25000 0.25000 0.25000 0.25647 0.29467 0.29474 0.30103 0.30116 0.31061 0.32053 0.33236 0.33240 0.33563 0.33566 0.33566 0.33567 0.33577 0.33584 0.33591 0.33628 0.33645 0.33652 0.33668 0.33677 0.33691 0.33699 0.33705 0.33952 0.33955 0.33966 0.34414 0.34424 0.35402 0.35617 0.38301 0.44950 0.49611 0.55708 0.56391 0.93191 Linear search 1 2 0.00049526 0.00000008 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.54508 2.84047 2.97591 2.06621 2.78326 2.07895 2.08640 2.08633 2.31496 2.53916 2.73929 2.08074 2.08069 2.85897 2.59146 2.59107 2.76940 2.76657 2.97815 2.89040 2.87758 2.89025 2.87733 2.07411 2.07962 2.07840 2.07405 2.08050 2.07922 2.07878 2.07831 2.07854 2.07933 2.07388 2.08037 2.08069 2.08026 2.08066 2.12706 2.12095 2.03518 2.14384 2.08866 2.05069 1.96486 1.92460 1.92267 1.89970 1.89954 1.84858 2.17349 1.95922 2.15047 2.02971 1.89536 1.89547 1.87371 1.88077 1.95833 1.95858 2.13543 2.14297 1.98813 1.86743 1.87379 1.78737 1.86257 1.89013 1.98167 2.00222 1.92707 1.79357 1.85526 1.89149 1.98035 2.00187 1.92831 1.94009 1.89653 1.94180 1.88457 1.91080 1.88837 1.95151 1.92770 1.91303 1.89627 1.88868 1.88502 1.89963 1.94646 1.94248 1.89122 1.88680 1.89564 1.91421 1.94674 1.92888 1.88985 1.88588 1.89681 1.93561 1.91433 1.93564 1.89129 1.89453 1.89131 -0.00410 3.13431 3.13648 -0.00830 0.00473 2.13001 -2.11895 -3.13590 -1.01062 1.02361 1.72923 -1.61940 -1.41332 1.52124 -0.00349 3.13929 3.13509 -0.00532 3.14077 0.00034 -1.02437 1.01636 3.13777 1.05274 3.14110 -1.05368 -1.02836 1.06001 -3.13477 3.13412 -1.06071 1.02770 -3.12295 0.20883 -2.85560 0.09487 -0.39272 1.69372 -2.51473 -0.32979 1.75495 -2.45529 0.43553 -1.55994 2.48426 -1.56555 2.72216 0.48318 2.47888 0.48340 -1.75558 -1.05509 1.01644 3.09365 0.90075 2.97227 -1.23370 -3.10560 -1.03408 1.04314 0.94966 3.06359 -1.14471 -1.03415 1.07978 -3.12852 2.98311 -1.18614 0.88874 0.98893 3.07449 -1.08874 2.94721 -1.25042 0.86954 -1.05966 1.02590 -3.13733 -1.13893 0.95463 3.06684 -3.13110 -1.03754 1.07467 0.88720 2.98075 -1.19022 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 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2.08639 2.08633 2.31497 2.53913 2.73931 2.08075 2.08069 2.85897 2.59146 2.59107 2.76939 2.76660 2.97813 2.89039 2.87759 2.89026 2.87732 2.07412 2.07962 2.07840 2.07406 2.08050 2.07921 2.07878 2.07832 2.07854 2.07934 2.07388 2.08038 2.08068 2.08026 2.08067 2.12710 2.12091 2.03517 2.14385 2.08863 2.05071 1.96488 1.92461 1.92266 1.89972 1.89954 1.84856 2.17348 1.95925 2.15046 2.02972 1.89535 1.89546 1.87372 1.88077 1.95834 1.95859 2.13540 2.14302 1.98814 1.86742 1.87377 1.78737 1.86256 1.89016 1.98165 2.00222 1.92707 1.79355 1.85525 1.89149 1.98036 2.00187 1.92831 1.94008 1.89653 1.94181 1.88457 1.91080 1.88837 1.95150 1.92770 1.91303 1.89627 1.88869 1.88502 1.89963 1.94646 1.94249 1.89122 1.88681 1.89564 1.91422 1.94673 1.92888 1.88986 1.88588 1.89681 1.93561 1.91434 1.93564 1.89129 1.89453 1.89130 -0.00413 3.13421 3.13650 -0.00834 0.00476 2.13007 -2.11891 -3.13591 -1.01061 1.02359 1.72882 -1.61966 -1.41368 1.52103 -0.00356 3.13929 3.13495 -0.00539 3.14070 0.00035 -1.02417 1.01655 3.13797 1.05275 3.14111 -1.05367 -1.02835 1.06002 -3.13476 3.13412 -1.06070 1.02771 -3.12281 0.20883 -2.85567 0.09494 -0.39277 1.69365 -2.51479 -0.32987 1.75487 -2.45537 0.43562 -1.55985 2.48434 -1.56545 2.72227 0.48327 2.47899 0.48352 -1.75547 -1.05504 1.01648 3.09371 0.90078 2.97230 -1.23366 -3.10558 -1.03406 1.04317 0.94968 3.06361 -1.14469 -1.03414 1.07978 -3.12852 2.98314 -1.18612 0.88876 0.98895 3.07450 -1.08873 2.94722 -1.25042 0.86954 -1.05964 1.02591 -3.13731 -1.13894 0.95462 3.06683 -3.13109 -1.03752 1.07468 0.88718 2.98075 -1.19023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001771 0.000495 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.578397e-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 1 1 1 2 2 4 4 4 8 8 10 11 11 11 14 14 15 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 35 35 2 4 14 3 8 5 6 7 9 10 11 12 13 35 15 16 17 18 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 1.3468 1.5031 1.5748 1.0934 1.4728 1.1001 1.1041 1.104 1.225 1.3437 1.4496 1.1011 1.1011 1.5129 1.3713 1.3711 1.4655 1.464 1.576 1.5295 1.5228 1.5295 1.5226 1.0976 1.1005 1.0998 1.0975 1.101 1.1003 1.1 1.0998 1.0999 1.1003 1.0974 1.1009 1.1011 1.1008 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 3 1 1 1 5 5 6 2 2 9 8 10 10 10 12 12 13 1 1 15 14 14 15 15 15 18 18 19 16 16 16 17 17 21 17 17 17 23 23 24 17 17 17 26 26 27 18 18 18 29 29 30 18 18 18 32 32 33 11 11 11 36 36 37 1 1 1 2 2 2 4 4 4 4 4 4 8 8 8 10 11 11 11 11 11 11 14 14 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 35 35 35 35 35 35 4 14 14 3 8 8 5 6 7 6 7 7 9 10 10 11 12 13 35 13 35 35 15 16 16 17 18 18 19 20 19 20 20 17 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 121.8714 121.5214 116.6072 122.8327 119.6713 117.4958 112.5784 110.2717 110.1611 108.845 108.8353 105.9158 124.5317 112.2553 123.213 116.2939 108.5961 108.6024 107.3559 107.7599 112.2043 112.2186 122.351 122.7833 113.9115 106.9959 107.3603 102.409 106.7173 108.2967 113.5416 114.7186 110.413 102.7639 106.2983 108.3745 113.4654 114.6987 110.4841 111.1589 108.6632 111.257 107.9778 109.4809 108.1954 111.813 110.4492 109.6086 108.6485 108.2136 108.0035 108.8407 111.5242 111.2961 108.3591 108.1059 108.6124 109.6764 111.5398 110.5169 108.2804 108.0532 108.6795 110.9021 109.6833 110.9038 108.3627 108.5486 108.3638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 14 14 2 2 2 14 14 14 2 2 4 4 1 1 3 3 2 9 8 8 8 10 10 10 12 12 12 13 13 13 1 16 1 15 14 14 14 14 14 14 15 15 15 19 19 19 20 20 20 15 15 15 18 18 18 20 20 20 15 15 15 18 18 18 19 19 19 16 16 16 17 17 17 22 22 22 16 16 16 17 17 17 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 8 8 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 4 4 4 4 4 4 14 14 14 14 8 8 8 8 10 10 11 11 11 35 35 35 35 35 35 35 35 35 15 15 16 16 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 3 8 3 8 5 6 7 5 6 7 15 16 15 16 9 10 9 10 11 11 12 13 35 36 37 38 36 37 38 36 37 38 17 17 18 18 18 19 20 17 21 22 16 21 22 16 21 22 16 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 -0.235 179.5825 179.7072 -0.4753 0.2711 122.0406 -121.4066 -179.6738 -57.9043 58.6484 99.0777 -92.7847 -80.9772 87.1604 -0.1999 179.868 179.6273 -0.3048 179.9529 0.0197 -58.6919 58.2329 179.7808 60.3175 179.9719 -60.3712 -58.9205 60.7339 -179.6092 179.5716 -60.774 58.8829 -178.9318 11.9654 -163.6138 5.4358 -22.5014 97.0432 -144.0832 -18.8953 100.5515 -140.6778 24.9541 -89.3782 142.3377 -89.6995 155.9682 27.6841 142.0292 27.6969 -100.5871 -60.452 58.2375 177.2532 51.609 170.2985 -70.6858 -177.9378 -59.2483 59.7674 54.4116 175.531 -65.5869 -59.2525 61.8669 -179.251 170.9195 -67.961 50.9211 56.6613 176.155 -62.3803 168.8626 -71.6437 49.821 -60.7142 58.7795 -179.7558 -65.256 54.696 175.7168 -179.3988 -59.4469 61.574 50.8326 170.7846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 11 17 18 19 20 21 22 35 14 9 10 15 16 3 5 6 7 12 13 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 cc-pVDZ 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 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 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 5 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 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 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 34 479 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 38 38 38 1.00e+00 60 F Grimme-D3(BJ) -0.0669663793 PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.9369999999999 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4.769754 3.702534 3.812336 4.328368 1.781201 0.000000 5.845121 6.603167 7.669184 6.674178 7.712029 6.414637 6.774403 6.264405 5.241174 7.441753 7.635335 7.433412 7.089045 4.326537 4.199808 3.386315 2.880449 2.169170 3.059046 3.404443 2.826659 1.100886 3.357445 4.079981 2.570720 3.983769 2.920307 4.279108 3.207400 2.640051 3.823094 1.781427 1.786121 0.000000 5.970256 4.711691 4.662840 7.190975 7.093695 7.860611 7.853905 3.639483 4.151515 2.387159 1.512901 2.181815 2.181971 6.510545 7.119050 7.019766 7.827553 8.060857 7.190886 9.196100 9.368847 8.269741 6.222564 7.178186 7.942396 9.733814 9.871695 9.192761 9.564685 10.233272 9.466485 8.658017 7.437803 9.123604 0.000000 6.103977 4.813877 4.617365 7.221260 7.026376 8.003533 7.798805 3.926250 4.580648 2.651365 2.165595 2.530921 3.096107 6.784721 7.294188 7.476931 8.142962 8.521022 7.558114 9.427900 9.785714 8.886478 6.676636 7.408409 8.383728 9.921531 10.182065 9.326200 10.049912 10.658392 9.771639 9.338507 8.109708 9.724652 1.101054 0.000000 6.895702 5.688788 5.724694 8.180304 8.142039 8.828204 8.820432 4.492822 4.785563 3.349785 2.150021 2.523787 2.524238 7.278086 7.810289 7.705158 8.380459 8.641954 7.574722 9.740397 10.020745 8.698123 6.588330 7.543272 8.220582 10.366569 10.340161 9.705872 10.231704 10.827454 10.199965 9.106547 7.781620 9.488796 1.100824 1.785445 0.000000 6.101560 4.813279 4.620616 7.221984 7.029390 7.804998 7.999010 3.924513 4.577556 2.651821 2.165606 3.096013 2.530905 6.776936 7.560132 7.186603 8.296651 8.344884 7.790537 9.716742 9.577176 8.537897 6.789593 7.891669 8.546311 10.184302 10.394299 9.812352 9.653185 10.497463 9.677496 8.795861 7.744528 9.462893 1.101040 1.787708 1.785446 0.000000 0.7886102 0.2618504 0.2295270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 358 358 358 358 358 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -795.390244713517 -795.600613185360 -0.210368471842 -795.873761545072 -0.273148359713 -795.759118780149 0.114642764923 -795.895831845542 -0.136713065393 -795.904756902625 -0.008925057084 -795.904835902932 -0.000079000306 -795.904840039406 -0.000004136474 -795.904840346609 -0.000000307203 -795.904840380180 -0.000000033571 -795.904840382174 -0.000000001994 -795.904840382378 -0.000000000204 -795.904840382394 -0.000000000016 -795.904840382 13 7.903970259322e+02 -4.440300561055e+03 1.562386399621e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 943796544 LenY= 943666503 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. (Enter /mnt/data/applications/G16/g16/l716.exe) PT1193.200S 2026-08-18T12:35:30.000 -10.24779 -10.24712 -10.24416 -10.19824 -10.19501 -10.19253 -10.18621 -10.18044 -10.18044 -10.17955 -10.17438 -6.78565 -1.10645 -1.05992 -1.01719 -0.99298 -0.81522 -0.80318 -0.77539 -0.75120 -0.71467 -0.70515 -0.67702 -0.64773 -0.62068 -0.58515 -0.55630 -0.55398 -0.53242 -0.51006 -0.49207 -0.47810 -0.46705 -0.46442 -0.44864 -0.43591 -0.42968 -0.42631 -0.41676 -0.41346 -0.40179 -0.39686 -0.39667 -0.39355 -0.39227 -0.37771 -0.37654 -0.36733 -0.36541 -0.36109 -0.35243 -0.34791 -0.33517 -0.33367 -0.32898 -0.30986 -0.30503 -0.28011 -0.27270 -0.26881 -0.04720 0.04718 0.05627 0.06891 0.07738 0.07950 0.08771 0.09590 0.10015 0.10379 0.11164 0.11487 0.11675 0.12001 0.12670 0.13563 0.13754 0.14007 0.14440 0.15314 0.15896 0.16036 0.16277 0.16448 0.17697 0.18840 0.20463 0.20922 0.21844 0.22121 0.22699 0.23624 0.24148 0.26411 0.26836 0.27480 0.29166 0.31285 0.31482 0.33942 0.37698 0.39493 0.39791 0.41018 0.41846 0.42387 0.42598 0.43490 0.44502 0.45908 0.46784 0.48199 0.48884 0.49031 0.49373 0.50301 0.50461 0.53158 0.53443 0.55081 0.55656 0.56075 0.56811 0.57933 0.58418 0.58956 0.59452 0.59768 0.61409 0.61460 0.62068 0.62422 0.62586 0.62938 0.63917 0.64268 0.64766 0.64922 0.65420 0.65613 0.65907 0.66329 0.66610 0.67597 0.67802 0.68303 0.68710 0.68996 0.70596 0.71029 0.71988 0.72521 0.73397 0.74271 0.75754 0.76350 0.78099 0.78883 0.79185 0.81872 0.82728 0.84160 0.85861 0.88836 0.89463 0.90436 0.91472 0.91887 0.93635 0.97120 0.97626 1.00259 1.00512 1.02839 1.04830 1.05301 1.07217 1.10198 1.11682 1.13787 1.14456 1.15506 1.16432 1.18617 1.20019 1.20378 1.21098 1.22537 1.24642 1.26516 1.27230 1.28721 1.29374 1.29977 1.31486 1.32336 1.33832 1.34780 1.35404 1.36136 1.37761 1.39147 1.40522 1.41086 1.41511 1.41577 1.43115 1.43913 1.44810 1.45587 1.46277 1.48428 1.49559 1.51539 1.52869 1.53594 1.55175 1.56108 1.56727 1.57579 1.59205 1.59566 1.60507 1.60947 1.61162 1.61982 1.63195 1.63481 1.63638 1.64069 1.64640 1.64945 1.65593 1.67211 1.68396 1.69332 1.69459 1.69679 1.71419 1.72072 1.72803 1.73118 1.74773 1.75381 1.76380 1.76579 1.77699 1.77921 1.79296 1.80304 1.80841 1.81981 1.82727 1.83407 1.84367 1.85798 1.87493 1.87948 1.88314 1.90272 1.92601 1.93897 1.94270 1.94875 1.99332 1.99935 2.00043 2.00655 2.02472 2.03006 2.03688 2.05980 2.08581 2.08880 2.10590 2.11611 2.14049 2.15053 2.16082 2.18009 2.18281 2.19912 2.20434 2.23934 2.24499 2.25402 2.26350 2.28819 2.29921 2.31985 2.32653 2.34357 2.36202 2.36976 2.39709 2.40776 2.40970 2.42192 2.42662 2.43664 2.44310 2.45681 2.46660 2.47393 2.48544 2.48986 2.49593 2.49810 2.51161 2.53789 2.54006 2.55827 2.56130 2.56564 2.57564 2.60111 2.64307 2.65013 2.73606 2.75800 2.87332 2.88889 2.90910 2.91699 2.97074 2.98323 3.00962 3.06072 3.15858 3.17322 3.19091 3.22869 3.35537 3.39570 3.40834 3.44272 3.54378 3.58191 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 C C H C H H H C O O C H H B O O C C C C C C H H H H H H H H H H H H C H H H -0.079284 -0.080014 -0.014994 0.006054 0.025011 0.049298 0.049914 0.264506 -0.292101 -0.272592 0.106384 0.033903 0.033734 0.165414 -0.234257 -0.233968 -0.083368 -0.078133 0.057677 0.071557 0.066403 0.072760 0.035560 0.015762 0.019562 0.020255 0.030695 0.020954 0.021142 0.024184 0.026498 0.020313 0.021189 0.030494 -0.023507 0.034373 0.034232 0.034390 -0.00000 -2.36062078e-01 -8.03129630e-02 3.51698761e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6000 -0.2041 0.0894 0.6401 -86.5410 -87.6746 -105.3590 5.5758 -1.2069 -0.0067 6.6505 5.5170 -12.1675 5.5758 -1.2069 -0.0067 699.3896 -322.7693 -55.3001 279.1099 -164.3041 -9.6544 282.8517 -143.5798 -13.8337 3.0906 -6784.7940 -3587.5450 -640.5165 363.1996 128.7829 290.7715 -25.6700 183.4577 -65.9230 -2048.2728 -1388.5374 -813.8151 -33.9803 62.3814 110.2007 0 -795.9048404 4.537E-9 4.558E-6 4.9444954,4.1017371,-9.0462325,4.1454462,-0.8973346,-0.0049467 C01 [X(C12H21B1O4)] -0.2360621 -0.080313 0.0351699 0.000004539 -0.000010168 -0.000006480 0.000003206 0.000009403 0.000000775 -0.000004597 -0.000001613 -0.000001048 -0.000001448 0.000002132 0.000005714 -0.000002083 -0.000001189 -0.000000365 -0.000001597 0.000000749 -0.000004046 -0.000002469 -0.000001020 0.000000440 0.000025658 0.000002889 -0.000004054 -0.000009408 0.000001697 -0.000000964 -0.000013479 -0.000015031 0.000004498 0.000001481 0.000005892 -0.000000400 -0.000000617 -0.000001331 -0.000001633 0.000002282 -0.000000686 -0.000000497 -0.000001604 -0.000003443 0.000013297 -0.000000343 0.000001695 -0.000001065 0.000005787 0.000004974 -0.000000071 0.000007454 0.000000421 -0.000000072 -0.000012845 0.000000943 -0.000005488 -0.000000894 -0.000001688 -0.000003784 -0.000005381 0.000003916 -0.000004091 0.000003489 0.000000964 0.000002247 0.000004224 0.000000570 -0.000001275 0.000001919 0.000001270 0.000001880 -0.000000008 -0.000000684 0.000002433 0.000000041 0.000001503 0.000001036 -0.000000114 -0.000002036 0.000001375 0.000000520 0.000000523 0.000000425 -0.000000130 -0.000000248 0.000003202 -0.000001642 0.000000896 0.000000095 -0.000002665 0.000000537 0.000000379 -0.000001082 -0.000000558 0.000000207 -0.000000200 -0.000000404 0.000002948 -0.000000310 0.000001381 -0.000000925 -0.000002497 0.000001171 -0.000000582 0.000001948 -0.000001770 -0.000006430 -0.000000721 -0.000000881 0.000002708 0.000001359 0.000000222 -0.000000527 0.000002225 -0.000000999 0.000000139 218.9369999999999 AuxInfo=1/0/N:35,4,19,20,21,22,11,2,1,8,17,18,14,9,10,15,16/E:(3,4,5,6)(11,12)(16,17)/CRV:8.3,9.3,10.3,14.1/rA:38nC3C3HCHHHC3O1OCHHBOOCCCCCCHHHHHHHHHHHHCHHH/rB:s1;s2;s1;s4;s4;s4;s2;s8;s8;s10;s11;s11;s1;s14;s14;s15;s16s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s11;s35;s35;s35;/rC:-1.0181,.3787,.0131;-.2812,1.5059,.029;.8102,1.5017,-.0371;-.387,-.9805,-.1032;.7103,-.9327,-.1658;-.668,-1.6079,.7607;-.7725,-1.5039,-.9956;-.9509,2.8134,.1356;-2.1638,2.9683,.2101;-.0769,3.8339,.1409;-.6436,5.1643,.2419;-1.3281,5.3196,-.6065;-1.237,5.224,1.1674;-2.5889,.4205,.1171;-3.4001,.3219,-.9841;-3.2569,.3195,1.3103;-4.7825,.4248,-.5085;-4.6527,.0013,1.0039;-5.2065,1.8818,-.7006;-5.6494,-.4968,-1.3557;-4.8097,-1.5031,1.2307;-5.5439,.7803,1.9616;-4.5656,2.5604,-.1232;-5.1036,2.141,-1.7652;-6.2565,2.0331,-.4102;-5.2668,-1.5255,-1.3612;-6.6832,-.5078,-.9772;-5.6711,-.1324,-2.3936;-4.5107,-1.74,2.2625;-5.8514,-1.826,1.0892;-4.1678,-2.0791,.5481;-5.38,.427,2.9907;-5.3278,1.8558,1.9284;-6.6052,.6261,1.7128;.5069,6.1467,.2356;1.0894,6.0634,-.695;.1179,7.1737,.3105;1.1808,5.9679,1.0878; Gaussian 16 GINC-KIMIK2196 ASOLE TitleCard Required AM64L-G16RevA.03 RB3LYP Gen Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas 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 0 218.9369999999999 AuxInfo=1/0/N:35,4,19,20,21,22,11,2,1,8,17,18,14,9,10,15,16/E:(3,4,5,6)(11,12)(16,17)/CRV:8.3,9.3,10.3,14.1/rA:38nC3C3HCHHHC3O1OCHHBOOCCCCCCHHHHHHHHHHHHCHHH/rB:s1;s2;s1;s4;s4;s4;s2;s8;s8;s10;s11;s11;s1;s14;s14;s15;s16s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s11;s35;s35;s35;/rC:-1.0181,.3787,.0131;-.2812,1.5059,.029;.8102,1.5017,-.0371;-.387,-.9805,-.1032;.7103,-.9327,-.1658;-.668,-1.6079,.7607;-.7725,-1.5039,-.9956;-.9509,2.8134,.1356;-2.1638,2.9683,.2101;-.0769,3.8339,.1409;-.6436,5.1643,.2419;-1.3281,5.3196,-.6065;-1.237,5.224,1.1674;-2.5889,.4205,.1171;-3.4001,.3219,-.9841;-3.2569,.3195,1.3103;-4.7825,.4248,-.5085;-4.6527,.0013,1.0039;-5.2065,1.8818,-.7006;-5.6494,-.4968,-1.3557;-4.8097,-1.5031,1.2307;-5.5439,.7803,1.9616;-4.5656,2.5604,-.1232;-5.1036,2.141,-1.7652;-6.2565,2.0331,-.4102;-5.2668,-1.5255,-1.3612;-6.6832,-.5078,-.9772;-5.6711,-.1324,-2.3936;-4.5107,-1.74,2.2625;-5.8514,-1.826,1.0892;-4.1678,-2.0791,.5481;-5.38,.427,2.9907;-5.3278,1.8558,1.9284;-6.6052,.6261,1.7128;.5069,6.1467,.2356;1.0894,6.0634,-.695;.1179,7.1737,.3105;1.1808,5.9679,1.0878; Title Card Required Redundant internal coordinates found in file. (old form). 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 12 12 1 12 1 1 1 12 16 16 12 1 1 11 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 0 1 1 1 0 0 0 0 1 1 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 2.7500000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "alkene.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 1 1 1 2 2 4 4 4 8 8 10 11 11 11 14 14 15 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 35 35 2 4 14 3 8 5 6 7 9 10 11 12 13 35 15 16 17 18 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 1.3468 1.5031 1.5748 1.0934 1.4728 1.1001 1.1041 1.104 1.225 1.3437 1.4496 1.1011 1.1011 1.5129 1.3713 1.3711 1.4655 1.464 1.576 1.5295 1.5228 1.5295 1.5226 1.0976 1.1005 1.0998 1.0975 1.101 1.1003 1.1 1.0998 1.0999 1.1003 1.0974 1.1009 1.1011 1.1008 1.101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 1 1 3 1 1 1 5 5 6 2 2 9 8 10 10 10 12 12 13 1 1 15 14 14 15 15 15 18 18 19 16 16 16 17 17 21 17 17 17 23 23 24 17 17 17 26 26 27 18 18 18 29 29 30 18 18 18 32 32 33 11 11 11 36 36 37 1 1 1 2 2 2 4 4 4 4 4 4 8 8 8 10 11 11 11 11 11 11 14 14 14 15 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 35 35 35 35 35 35 4 14 14 3 8 8 5 6 7 6 7 7 9 10 10 11 12 13 35 13 35 35 15 16 16 17 18 18 19 20 19 20 20 17 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 121.8714 121.5214 116.6072 122.8327 119.6713 117.4958 112.5784 110.2717 110.1611 108.845 108.8353 105.9158 124.5317 112.2553 123.213 116.2939 108.5961 108.6024 107.3559 107.7599 112.2043 112.2186 122.351 122.7833 113.9115 106.9959 107.3603 102.409 106.7173 108.2967 113.5416 114.7186 110.413 102.7639 106.2983 108.3745 113.4654 114.6987 110.4841 111.1589 108.6632 111.257 107.9778 109.4809 108.1954 111.813 110.4492 109.6086 108.6485 108.2136 108.0035 108.8407 111.5242 111.2961 108.3591 108.1059 108.6124 109.6764 111.5398 110.5169 108.2804 108.0532 108.6795 110.9021 109.6833 110.9038 108.3627 108.5486 108.3638 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 4 4 14 14 2 2 2 14 14 14 2 2 4 4 1 1 3 3 2 9 8 8 8 10 10 10 12 12 12 13 13 13 1 16 1 15 14 14 14 14 14 14 15 15 15 19 19 19 20 20 20 15 15 15 18 18 18 20 20 20 15 15 15 18 18 18 19 19 19 16 16 16 17 17 17 22 22 22 16 16 16 17 17 17 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 8 8 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 4 4 4 4 4 4 14 14 14 14 8 8 8 8 10 10 11 11 11 35 35 35 35 35 35 35 35 35 15 15 16 16 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 3 8 3 8 5 6 7 5 6 7 15 16 15 16 9 10 9 10 11 11 12 13 35 36 37 38 36 37 38 36 37 38 17 17 18 18 18 19 20 17 21 22 16 21 22 16 21 22 16 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 -0.235 179.5825 179.7072 -0.4753 0.2711 122.0406 -121.4066 -179.6738 -57.9043 58.6484 99.0777 -92.7847 -80.9772 87.1604 -0.1999 179.868 179.6273 -0.3048 179.9529 0.0197 -58.6919 58.2329 179.7808 60.3175 179.9719 -60.3712 -58.9205 60.7339 -179.6092 179.5716 -60.774 58.8829 -178.9318 11.9654 -163.6138 5.4358 -22.5014 97.0432 -144.0832 -18.8953 100.5515 -140.6778 24.9541 -89.3782 142.3377 -89.6995 155.9682 27.6841 142.0292 27.6969 -100.5871 -60.452 58.2375 177.2532 51.609 170.2985 -70.6858 -177.9378 -59.2483 59.7674 54.4116 175.531 -65.5869 -59.2525 61.8669 -179.251 170.9195 -67.961 50.9211 56.6613 176.155 -62.3803 168.8626 -71.6437 49.821 -60.7142 58.7795 -179.7558 -65.256 54.696 175.7168 -179.3988 -59.4469 61.574 50.8326 170.7846 -68.1946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00212 0.00220 0.00235 0.00277 0.00297 0.00330 0.00363 0.00445 0.00541 0.00969 0.01415 0.01979 0.02135 0.02162 0.02400 0.03291 0.03983 0.04175 0.04188 0.04226 0.04276 0.04325 0.04334 0.04377 0.04399 0.04455 0.04534 0.04591 0.04955 0.05492 0.05546 0.05905 0.06074 0.06974 0.07215 0.07622 0.09179 0.09279 0.09376 0.10435 0.10969 0.11816 0.11842 0.11886 0.11988 0.12165 0.12181 0.12223 0.12420 0.12808 0.13265 0.13817 0.13963 0.14133 0.14528 0.14612 0.14657 0.15072 0.15156 0.15663 0.16310 0.17701 0.18368 0.18494 0.20164 0.21297 0.22815 0.22972 0.23385 0.23923 0.26080 0.26389 0.27881 0.28510 0.28984 0.30028 0.30851 0.31189 0.32272 0.32918 0.32944 0.32979 0.33157 0.33249 0.33683 0.33756 0.33799 0.33803 0.33911 0.33927 0.33989 0.34012 0.34056 0.34186 0.34298 0.34385 0.34451 0.34488 0.34910 0.35002 0.35191 0.35458 0.35737 0.37706 0.40447 0.46820 0.62092 0.80633 Angle between quadratic step and forces= 76.78 degrees. 1 2 0.00056727 0.00000023 0.00000015 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 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 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 2.54508 2.84047 2.97591 2.06621 2.78326 2.07895 2.08640 2.08633 2.31496 2.53916 2.73929 2.08074 2.08069 2.85897 2.59146 2.59107 2.76940 2.76657 2.97815 2.89040 2.87758 2.89025 2.87733 2.07411 2.07962 2.07840 2.07405 2.08050 2.07922 2.07878 2.07831 2.07854 2.07933 2.07388 2.08037 2.08069 2.08026 2.08066 2.12706 2.12095 2.03518 2.14384 2.08866 2.05069 1.96486 1.92460 1.92267 1.89970 1.89954 1.84858 2.17349 1.95922 2.15047 2.02971 1.89536 1.89547 1.87371 1.88077 1.95833 1.95858 2.13543 2.14297 1.98813 1.86743 1.87379 1.78737 1.86257 1.89013 1.98167 2.00222 1.92707 1.79357 1.85526 1.89149 1.98035 2.00187 1.92831 1.94009 1.89653 1.94180 1.88457 1.91080 1.88837 1.95151 1.92770 1.91303 1.89627 1.88868 1.88502 1.89963 1.94646 1.94248 1.89122 1.88680 1.89564 1.91421 1.94674 1.92888 1.88985 1.88588 1.89681 1.93561 1.91433 1.93564 1.89129 1.89453 1.89131 -0.00410 3.13431 3.13648 -0.00830 0.00473 2.13001 -2.11895 -3.13590 -1.01062 1.02361 1.72923 -1.61940 -1.41332 1.52124 -0.00349 3.13929 3.13509 -0.00532 3.14077 0.00034 -1.02437 1.01636 3.13777 1.05274 3.14110 -1.05368 -1.02836 1.06001 -3.13477 3.13412 -1.06071 1.02770 -3.12295 0.20883 -2.85560 0.09487 -0.39272 1.69372 -2.51473 -0.32979 1.75495 -2.45529 0.43553 -1.55994 2.48426 -1.56555 2.72216 0.48318 2.47888 0.48340 -1.75558 -1.05509 1.01644 3.09365 0.90075 2.97227 -1.23370 -3.10560 -1.03408 1.04314 0.94966 3.06359 -1.14471 -1.03415 1.07978 -3.12852 2.98311 -1.18614 0.88874 0.98893 3.07449 -1.08874 2.94721 -1.25042 0.86954 -1.05966 1.02590 -3.13733 -1.13893 0.95463 3.06684 -3.13110 -1.03754 1.07467 0.88720 2.98075 -1.19022 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 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 -0.00001 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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00002 -0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00003 0.00006 -0.00003 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00003 0.00001 -0.00003 0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00000 -0.00003 -0.00003 0.00004 -0.00001 0.00002 0.00000 -0.00003 -0.00000 0.00001 0.00003 -0.00001 -0.00012 0.00012 -0.00000 -0.00001 -0.00003 -0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00007 0.00010 0.00005 0.00010 0.00015 0.00011 -0.00001 0.00005 -0.00000 -0.00009 -0.00014 0.00002 -0.00003 0.00002 0.00003 -0.00004 -0.00002 -0.00015 -0.00013 0.00096 0.00095 0.00093 0.00008 0.00009 0.00008 0.00007 0.00007 0.00006 0.00004 0.00005 0.00004 -0.00002 0.00000 0.00014 0.00008 -0.00009 -0.00011 -0.00009 -0.00012 -0.00013 -0.00013 0.00013 0.00015 0.00013 0.00012 0.00014 0.00012 0.00015 0.00017 0.00015 0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00003 -0.00004 -0.00004 -0.00006 -0.00006 -0.00001 -0.00003 -0.00003 -0.00003 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00002 -0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00003 0.00006 -0.00003 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00003 0.00001 -0.00003 0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00000 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Grimme-D3(BJ) -0.0669663793 PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.346797 0.000000 2.146205 1.093392 0.000000 1.503113 2.492193 2.756605 0.000000 2.177026 2.639741 2.439885 1.100130 0.000000 2.151349 3.221941 3.534264 1.104074 1.792746 0.000000 2.149923 3.217211 3.529474 1.104036 1.792606 1.762498 0.000000 2.438645 1.472840 2.202668 3.842979 4.109004 4.474214 4.466587 0.000000 2.838529 2.390708 3.325150 4.341449 4.860041 4.845858 4.836341 1.225025 0.000000 3.583359 2.339599 2.501555 4.830555 4.840943 5.508791 5.501631 1.343665 2.260387 0.000000 4.805589 3.682384 3.950420 6.159779 6.258820 6.792042 6.783243 2.373246 2.670964 1.449572 0.000000 4.989199 4.005498 4.412818 6.389852 6.590998 7.091924 6.857148 2.640854 2.625607 2.081253 1.101082 0.000000 4.985615 4.004133 4.415557 6.389999 6.593517 6.867549 7.082265 2.637688 2.619780 2.081313 1.101056 1.778851 0.000000 1.574784 2.551765 3.570241 2.619081 3.577151 2.866791 2.870664 2.899908 2.584736 4.238221 5.128657 5.110261 5.099420 0.000000 2.582964 3.486595 4.473880 3.398678 4.374850 3.772687 3.199689 3.668822 3.155709 4.964324 5.705281 5.423416 5.773975 1.371339 0.000000 2.588100 3.450208 4.444560 3.453115 4.414226 3.274013 3.848881 3.594043 3.069462 4.881720 5.607360 5.691715 5.306045 1.371137 2.298879 0.000000 3.800602 4.660395 5.714864 4.632409 5.668416 4.761506 4.476285 4.560828 3.720659 5.846930 6.336829 5.991771 6.197635 2.281043 1.465503 2.376232 0.000000 3.786046 4.724842 5.760010 4.515008 5.567937 4.304205 4.617270 4.729190 3.953237 6.030921 6.581006 6.475422 6.242586 2.285004 2.371492 1.464007 1.575967 0.000000 4.506797 4.993243 6.065097 5.637117 6.573908 5.908619 5.586621 4.435936 3.356820 5.552709 5.699383 5.183597 5.515142 3.107415 2.403481 3.207135 1.529532 2.597828 0.000000 4.908084 5.894615 6.889071 5.430994 6.484751 5.525276 4.992832 5.937813 5.158351 7.214483 7.723860 7.284640 7.652628 3.518158 2.422319 3.673972 1.522751 2.609492 2.506581 0.000000 4.404521 5.568250 6.497607 4.648898 5.722365 4.169577 4.610314 5.892514 5.294908 7.216024 7.923862 7.876949 7.617172 3.141982 3.197314 2.395689 2.596634 1.529457 3.917295 2.899544 0.000000 4.943738 5.653067 6.699960 5.827292 6.824617 5.560603 6.060429 5.344465 4.390900 6.521318 6.796228 6.706186 6.239035 3.501923 3.671930 2.422197 2.609091 1.522618 2.900757 3.556190 2.507489 0.000000 4.166851 4.414865 5.479703 5.477099 6.327612 5.774710 5.627332 3.632776 2.458900 4.673378 4.721787 4.281148 4.454201 2.923049 2.666523 2.964691 2.180839 2.797719 1.097574 3.469874 4.290086 2.910690 0.000000 4.791599 5.184456 6.194213 5.895128 6.768153 6.333228 5.712838 4.616312 3.637168 5.636299 5.749783 5.069586 5.749400 3.581521 2.611770 4.023328 2.151239 3.528469 1.100490 2.724656 4.726703 3.991759 1.778021 0.000000 5.509676 6.014553 7.096429 6.605044 7.575748 6.771956 6.551875 5.390364 4.243766 6.460224 6.460141 5.926933 6.153499 4.041009 3.378817 3.859316 2.183787 2.949666 1.099843 2.768189 4.158236 2.775367 1.794291 1.782310 0.000000 4.854502 5.998219 6.917137 5.068721 6.124217 5.065442 4.509200 6.300263 5.682607 7.610204 8.288322 7.933364 8.257609 3.625382 2.653171 3.818456 2.182978 2.881328 3.471226 1.097542 2.632031 4.053957 4.326489 3.692297 3.814102 0.000000 5.818953 6.786288 7.814924 6.374145 7.450051 6.357207 5.994111 6.717754 5.823947 7.984036 8.374662 7.922960 8.192284 4.338521 3.386308 4.202016 2.168483 2.882243 2.822613 1.100955 3.062022 3.404972 3.824557 3.183104 2.638117 1.785907 0.000000 5.263463 6.132270 7.087357 5.821263 6.806340 6.095790 5.275615 6.111871 5.356783 7.311042 7.763753 7.195815 7.812340 4.013675 2.711164 4.444291 2.157293 3.549444 2.671862 1.100276 3.969500 4.451630 3.691572 2.425955 2.994290 1.780478 1.780873 0.000000 4.663334 5.780364 6.641387 4.814348 5.814360 4.127838 4.964350 6.158641 5.646950 7.431539 8.167322 8.258176 7.772514 3.600461 4.003125 2.592293 3.526833 2.153137 4.730904 3.991687 1.100043 2.740445 4.918105 5.624595 4.942411 3.707987 4.090743 5.060694 0.000000 5.420297 6.576698 7.531196 5.656537 6.740105 5.198421 5.499580 6.815301 6.112010 8.141202 8.757992 8.625265 8.426172 4.078659 3.862715 3.373949 2.959937 2.187026 4.167346 2.790127 1.099796 2.765603 4.729000 4.944055 4.159903 2.537023 2.588344 3.876943 1.783750 0.000000 4.030867 5.312987 6.159955 3.990669 5.061573 3.537794 3.773815 5.869885 5.441249 7.201793 8.061045 8.008654 7.893564 2.987762 2.949871 2.676595 2.786397 2.184267 4.281028 2.885022 1.099918 3.473965 4.704695 4.902741 4.710801 2.271507 3.335147 3.834517 1.781000 1.786489 0.000000 5.281511 5.994437 6.974314 6.040118 6.993141 5.596116 6.391209 5.784785 4.953186 6.917496 7.240936 7.300385 6.595431 4.005935 4.441829 2.709782 3.549794 2.158087 3.971432 4.451587 2.673564 1.100336 3.861498 5.062861 3.861855 4.771127 4.279733 5.421077 2.445710 2.985564 3.703564 0.000000 4.942003 5.403527 6.454724 6.048412 6.972823 5.922373 6.370869 4.825822 3.768445 5.889007 5.977603 5.866971 5.353324 3.583624 3.814658 2.651612 2.878100 2.179394 2.631964 4.052580 3.469520 1.097448 2.299275 3.711372 2.522514 4.717871 3.983246 4.769754 3.702534 3.812336 4.328368 1.781201 0.000000 5.845121 6.603167 7.669184 6.674178 7.712029 6.414637 6.774403 6.264405 5.241174 7.441753 7.635335 7.433412 7.089045 4.326537 4.199808 3.386315 2.880449 2.169170 3.059046 3.404443 2.826659 1.100886 3.357445 4.079981 2.570720 3.983769 2.920307 4.279108 3.207400 2.640051 3.823094 1.781427 1.786121 0.000000 5.970256 4.711691 4.662840 7.190975 7.093695 7.860611 7.853905 3.639483 4.151515 2.387159 1.512901 2.181815 2.181971 6.510545 7.119050 7.019766 7.827553 8.060857 7.190886 9.196100 9.368847 8.269741 6.222564 7.178186 7.942396 9.733814 9.871695 9.192761 9.564685 10.233272 9.466485 8.658017 7.437803 9.123604 0.000000 6.103977 4.813877 4.617365 7.221260 7.026376 8.003533 7.798805 3.926250 4.580648 2.651365 2.165595 2.530921 3.096107 6.784721 7.294188 7.476931 8.142962 8.521022 7.558114 9.427900 9.785714 8.886478 6.676636 7.408409 8.383728 9.921531 10.182065 9.326200 10.049912 10.658392 9.771639 9.338507 8.109708 9.724652 1.101054 0.000000 6.895702 5.688788 5.724694 8.180304 8.142039 8.828204 8.820432 4.492822 4.785563 3.349785 2.150021 2.523787 2.524238 7.278086 7.810289 7.705158 8.380459 8.641954 7.574722 9.740397 10.020745 8.698123 6.588330 7.543272 8.220582 10.366569 10.340161 9.705872 10.231704 10.827454 10.199965 9.106547 7.781620 9.488796 1.100824 1.785445 0.000000 6.101560 4.813279 4.620616 7.221984 7.029390 7.804998 7.999010 3.924513 4.577556 2.651821 2.165606 3.096013 2.530905 6.776936 7.560132 7.186603 8.296651 8.344884 7.790537 9.716742 9.577176 8.537897 6.789593 7.891669 8.546311 10.184302 10.394299 9.812352 9.653185 10.497463 9.677496 8.795861 7.744528 9.462893 1.101040 1.787708 1.785446 0.000000 0.7886102 0.2618504 0.2295270 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= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 358 358 358 358 358 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -795.904840382360 -795.904840382 1 7.903970249846e+02 -4.440300543333e+03 1.562386382846e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 943796544 LenY= 943666503 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. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 11507 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1763833455. 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= 58996 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2684354560 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 1.38D+02 7.16D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 2.75D+01 1.45D+00. 114 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 2.52D-01 8.65D-02. 114 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 1.11D-03 2.86D-03. 114 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.86D-06 1.54D-04. 69 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.34D-09 4.06D-06. 7 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 8.30D-13 1.11D-07. 3 vectors produced by pass 7 Test12= 1.81D-14 1.00D-09 XBig12= 4.98D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 649 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.241 17.052 231.777 -1.625 0.117 160.271 227.084 14.480 239.611 -1.854 1.591 181.685 (Enter /mnt/data/applications/G16/g16/l716.exe) PT10902S 2026-08-18T15:37:30.000 -10.24779 -10.24712 -10.24416 -10.19824 -10.19501 -10.19253 -10.18621 -10.18044 -10.18044 -10.17955 -10.17438 -6.78565 -1.10645 -1.05992 -1.01719 -0.99298 -0.81522 -0.80318 -0.77539 -0.75120 -0.71467 -0.70515 -0.67702 -0.64773 -0.62068 -0.58515 -0.55630 -0.55398 -0.53242 -0.51006 -0.49207 -0.47810 -0.46705 -0.46442 -0.44864 -0.43591 -0.42968 -0.42631 -0.41676 -0.41346 -0.40179 -0.39686 -0.39667 -0.39355 -0.39227 -0.37771 -0.37654 -0.36733 -0.36541 -0.36109 -0.35243 -0.34791 -0.33517 -0.33367 -0.32898 -0.30986 -0.30503 -0.28011 -0.27270 -0.26881 -0.04720 0.04718 0.05627 0.06891 0.07738 0.07950 0.08771 0.09590 0.10015 0.10379 0.11164 0.11487 0.11675 0.12001 0.12670 0.13563 0.13754 0.14007 0.14440 0.15314 0.15896 0.16036 0.16277 0.16448 0.17697 0.18840 0.20463 0.20922 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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 C C H C H H H C O O C H H B O O C C C C C C H H H H H H H H H H H H C H H H -0.079285 -0.080013 -0.014994 0.006054 0.025011 0.049298 0.049914 0.264505 -0.292101 -0.272592 0.106384 0.033903 0.033734 0.165415 -0.234257 -0.233968 -0.083368 -0.078133 0.057677 0.071558 0.066403 0.072760 0.035560 0.015762 0.019562 0.020255 0.030695 0.020954 0.021142 0.024184 0.026499 0.020313 0.021189 0.030494 -0.023507 0.034373 0.034232 0.034390 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 8 9 10 11 14 15 16 17 18 19 20 21 22 35 C C C C O O C B O O C C C C C C C -0.079285 -0.095008 0.130277 0.264505 -0.292101 -0.272592 0.174021 0.165415 -0.234257 -0.233968 -0.083368 -0.078133 0.128561 0.143462 0.138228 0.144756 0.079488 0.00000 -2.36061680e-01 -8.03117935e-02 3.51698733e-02 2.09240541e+02 1.70520668e+01 2.31776601e+02 -1.62512546e+00 1.17287057e-01 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