Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevC.01 12-Apr-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 18 18 (6D, 7F) 6-31G(d) RCAM-B3LYP 6-31G(d) FOpt # CAM-B3LYP/6-31G(d) opt=gdiis freq nosymm 108.0963 1 1 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,1.6248,0;0,2.706,0;0,.9182,1.1972;0,.9182,-1.1972;0,1.4223,-2.1514;0,1.4223,2.1514;1.4071,-.8124,0;2.3434,-1.353,0;.7952,-.4591,1.1972;.7952,-.4591,-1.1972;1.2318,-.7112,-2.1514;1.2318,-.7112,2.1514;-1.4071,-.8124,0;-2.3434,-1.353,0;-.7952,-.4591,1.1972;-.7952,-.4591,-1.1972;-1.2318,-.7112,-2.1514;-1.2318,-.7112,2.1514; /home/kwy/g16/g16 Output=/home/kwy/Downloads/barbara_SP/barbara_SP/B.log mem=110GB chk=B.chk # CAM-B3LYP/6-31G(d) opt=gdiis freq nosymm 1/18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-40/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=11,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-40/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/18=20,19=11,26=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 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 3 3 4 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 15 5 10 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0812 1.3902 1.3902 1.0792 1.5904 1.5904 1.0792 1.5904 1.5904 1.0812 1.3902 1.3902 1.0792 1.5904 1.0792 1.5904 1.0812 1.3902 1.3902 1.0792 1.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 6 6 1 1 1 5 5 8 8 9 3 3 7 7 12 4 4 7 7 11 14 14 15 3 3 9 9 13 4 4 10 10 13 1 1 1 3 3 3 3 3 4 4 4 4 4 7 7 7 9 9 9 9 9 10 10 10 10 10 13 13 13 15 15 15 15 15 16 16 16 16 16 3 4 4 6 9 15 9 15 5 10 16 10 16 9 10 10 7 12 12 15 15 7 11 11 16 16 15 16 16 13 18 13 18 18 13 17 13 17 17 120.548 120.548 118.9039 121.6035 116.1145 116.1145 113.863 113.863 121.6035 116.1145 116.1145 113.863 113.863 120.548 120.548 118.9039 116.1145 113.863 121.6035 116.1145 113.863 116.1145 113.863 121.6035 116.1145 113.863 120.548 120.548 118.9039 116.1145 113.863 116.1145 113.863 121.6035 116.1145 113.863 116.1145 113.863 121.6035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 4 2 2 2 3 3 3 1 1 6 6 1 1 6 6 1 1 5 5 1 1 5 5 8 8 8 10 10 10 8 8 8 9 9 9 7 7 12 12 7 7 11 11 14 14 14 16 16 16 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 15 15 16 16 16 16 16 16 6 9 15 6 9 15 5 10 16 5 10 16 7 12 7 12 13 18 13 18 7 11 7 11 13 17 13 17 3 12 15 3 12 15 4 11 16 4 11 16 13 18 13 18 13 17 13 17 3 9 18 3 9 18 4 10 17 4 10 17 0.0 -146.1621 146.1621 180.0 33.8379 -33.8379 0.0 146.1621 -146.1621 180.0 -33.8379 33.8379 0.0 148.762 -148.7621 0.0 0.0 -148.762 148.7621 0.0 0.0 -148.762 148.7621 0.0 0.0 148.762 -148.7621 0.0 146.1621 0.0 -146.1622 -33.8379 -179.9999 33.8379 -146.1621 0.0 146.1622 33.8379 179.9999 -33.8379 0.0 148.7621 -148.7621 0.0 0.0 -148.7621 148.7621 0.0 -146.1621 146.1622 0.0 33.8379 -33.8379 179.9999 146.1621 -146.1622 0.0 -33.8379 33.8379 -179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 18 1.00e+00 60 F Berny optimization. local minimum Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01861 0.01898 0.02219 0.02219 0.02219 0.02599 0.02599 0.02624 0.02624 0.02674 0.02849 0.02849 0.02954 0.09264 0.09264 0.09654 0.09654 0.10724 0.10724 0.11662 0.12314 0.13893 0.13894 0.16000 0.16000 0.16000 0.20446 0.21194 0.21194 0.21824 0.21824 0.23656 0.25216 0.35852 0.35852 0.35869 0.36094 0.36094 0.36094 0.36094 0.36094 0.37120 0.40324 0.40324 0.44580 0.44834 0.44834 0.47970 1 2 0.00050191 0.00000028 0.00000027 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.04871 2.63725 2.63725 2.04716 3.01149 3.01149 2.04716 3.01149 3.01149 2.04871 2.63726 2.63726 2.04716 3.01144 2.04716 3.01144 2.04871 2.63726 2.63726 2.04716 2.04716 2.10591 2.10591 2.07136 2.11789 2.02820 2.02820 1.98941 1.98941 2.11789 2.02820 2.02820 1.98941 1.98941 2.10593 2.10593 2.07133 2.02822 1.98940 2.11788 2.02822 1.98940 2.02822 1.98940 2.11788 2.02822 1.98940 2.10593 2.10593 2.07133 2.02822 1.98940 2.02822 1.98940 2.11788 2.02822 1.98940 2.02822 1.98940 2.11788 -0.00000 -2.55049 2.55049 3.14159 0.59111 -0.59111 -0.00000 2.55049 -2.55049 3.14159 -0.59111 0.59111 0.00002 2.59367 -2.59365 0.00001 -0.00002 -2.59367 2.59365 -0.00001 -0.00002 -2.59367 2.59365 -0.00001 0.00002 2.59367 -2.59365 0.00001 2.55047 -0.00000 -2.55046 -0.59113 3.14158 0.59112 -2.55047 0.00000 2.55046 0.59113 -3.14158 -0.59112 -0.00000 2.59364 -2.59364 0.00000 0.00000 -2.59364 2.59364 -0.00000 -2.55047 2.55046 0.00000 0.59113 -0.59112 -3.14158 2.55047 -2.55046 -0.00000 -0.59113 0.59112 3.14158 -0.00023 -0.00011 -0.00011 -0.00013 -0.00029 -0.00029 -0.00013 -0.00029 -0.00029 -0.00023 -0.00010 -0.00010 -0.00013 -0.00030 -0.00013 -0.00030 -0.00023 -0.00010 -0.00010 -0.00013 -0.00013 0.00004 0.00004 -0.00008 -0.00016 0.00003 0.00003 0.00010 0.00010 -0.00016 0.00003 0.00003 0.00010 0.00010 0.00004 0.00004 -0.00008 0.00003 0.00010 -0.00016 0.00003 0.00010 0.00003 0.00010 -0.00016 0.00003 0.00010 0.00004 0.00004 -0.00008 0.00003 0.00010 0.00003 0.00010 -0.00016 0.00003 0.00010 0.00003 0.00010 -0.00016 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00010 0.00010 -0.00000 -0.00000 0.00010 -0.00010 0.00000 -0.00000 0.00010 -0.00010 0.00000 0.00000 -0.00010 0.00010 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00010 0.00010 -0.00000 -0.00000 0.00010 -0.00010 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00014 -0.00026 -0.00026 -0.00020 -0.00016 -0.00016 -0.00020 -0.00016 -0.00016 -0.00014 -0.00026 -0.00026 -0.00020 -0.00015 -0.00020 -0.00015 -0.00014 -0.00026 -0.00026 -0.00020 -0.00020 -0.00005 -0.00005 0.00010 0.00011 -0.00004 -0.00004 -0.00005 -0.00005 0.00011 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 0.00010 -0.00004 -0.00005 0.00011 -0.00004 -0.00005 -0.00004 -0.00005 0.00011 -0.00004 -0.00005 -0.00005 -0.00005 0.00010 -0.00004 -0.00005 -0.00004 -0.00005 0.00011 -0.00004 -0.00005 -0.00004 -0.00005 0.00011 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00007 -0.00007 -0.00000 0.00000 -0.00007 0.00007 0.00000 0.00000 -0.00007 0.00007 0.00000 -0.00000 0.00007 -0.00007 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00007 -0.00007 0.00000 0.00000 -0.00007 0.00007 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00043 0.00015 0.00015 -0.00008 -0.00095 -0.00095 -0.00008 -0.00095 -0.00095 -0.00043 0.00015 0.00015 -0.00008 -0.00096 -0.00008 -0.00096 -0.00043 0.00015 0.00015 -0.00008 -0.00008 0.00031 0.00031 -0.00063 -0.00143 0.00026 0.00026 0.00094 0.00094 -0.00143 0.00026 0.00026 0.00094 0.00094 0.00032 0.00032 -0.00064 0.00026 0.00093 -0.00144 0.00027 0.00093 0.00026 0.00093 -0.00144 0.00027 0.00093 0.00032 0.00032 -0.00064 0.00026 0.00093 0.00027 0.00093 -0.00144 0.00026 0.00093 0.00027 0.00093 -0.00144 0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00000 -0.00008 0.00008 0.00000 -0.00008 0.00008 0.00001 -0.00087 0.00088 -0.00000 -0.00001 0.00087 -0.00088 0.00000 -0.00001 0.00087 -0.00088 0.00000 0.00001 -0.00087 0.00088 -0.00000 -0.00010 0.00001 0.00008 -0.00011 -0.00000 0.00007 0.00010 -0.00001 -0.00008 0.00011 0.00000 -0.00007 0.00000 -0.00086 0.00086 -0.00000 -0.00000 0.00086 -0.00086 0.00000 0.00010 -0.00008 -0.00001 0.00011 -0.00007 0.00000 -0.00010 0.00008 0.00001 -0.00011 0.00007 -0.00000 -0.00057 -0.00011 -0.00011 -0.00028 -0.00110 -0.00110 -0.00028 -0.00110 -0.00110 -0.00057 -0.00011 -0.00011 -0.00028 -0.00112 -0.00028 -0.00112 -0.00057 -0.00011 -0.00011 -0.00028 -0.00028 0.00027 0.00027 -0.00053 -0.00132 0.00022 0.00022 0.00088 0.00088 -0.00132 0.00022 0.00022 0.00088 0.00088 0.00027 0.00027 -0.00054 0.00022 0.00087 -0.00132 0.00023 0.00088 0.00022 0.00087 -0.00132 0.00023 0.00088 0.00027 0.00027 -0.00054 0.00022 0.00087 0.00023 0.00088 -0.00132 0.00022 0.00087 0.00023 0.00088 -0.00132 0.00000 0.00007 -0.00007 0.00000 0.00007 -0.00007 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00007 0.00001 -0.00080 0.00081 -0.00000 -0.00001 0.00080 -0.00081 0.00000 -0.00001 0.00080 -0.00081 0.00000 0.00001 -0.00080 0.00081 -0.00000 -0.00008 0.00001 0.00007 -0.00009 -0.00000 0.00006 0.00008 -0.00001 -0.00007 0.00009 0.00000 -0.00006 -0.00000 -0.00079 0.00079 0.00000 0.00000 0.00079 -0.00079 0.00000 0.00008 -0.00007 -0.00001 0.00009 -0.00006 0.00000 -0.00008 0.00007 0.00001 -0.00009 0.00006 -0.00000 2.04814 2.63713 2.63713 2.04688 3.01039 3.01039 2.04688 3.01039 3.01039 2.04814 2.63715 2.63715 2.04688 3.01033 2.04688 3.01033 2.04814 2.63715 2.63715 2.04688 2.04688 2.10618 2.10618 2.07083 2.11658 2.02842 2.02842 1.99029 1.99029 2.11658 2.02842 2.02842 1.99029 1.99029 2.10620 2.10620 2.07078 2.02844 1.99027 2.11656 2.02845 1.99028 2.02844 1.99027 2.11656 2.02845 1.99028 2.10620 2.10620 2.07078 2.02844 1.99027 2.02845 1.99028 2.11656 2.02844 1.99027 2.02845 1.99028 2.11656 0.00000 -2.55042 2.55042 3.14159 0.59117 -0.59117 0.00000 2.55042 -2.55042 3.14159 -0.59117 0.59117 0.00003 2.59288 -2.59284 0.00000 -0.00003 -2.59288 2.59284 -0.00000 -0.00003 -2.59288 2.59284 -0.00000 0.00003 2.59288 -2.59284 0.00000 2.55039 0.00001 -2.55039 -0.59123 3.14158 0.59118 -2.55039 -0.00001 2.55039 0.59123 -3.14158 -0.59118 -0.00000 2.59286 -2.59286 0.00000 0.00000 -2.59286 2.59286 0.00000 -2.55039 2.55039 -0.00001 0.59123 -0.59118 -3.14158 2.55039 -2.55039 0.00001 -0.59123 0.59118 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000295 0.000104 0.001714 0.000502 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.107174e-06 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 1 1 1 3 3 3 4 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 15 5 10 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0841 1.3956 1.3956 1.0833 1.5936 1.5936 1.0833 1.5936 1.5936 1.0841 1.3956 1.3956 1.0833 1.5936 1.0833 1.5936 1.0841 1.3956 1.3956 1.0833 1.0833 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 2 2 3 1 1 1 6 6 1 1 1 5 5 8 8 9 3 3 7 7 12 4 4 7 7 11 14 14 15 3 3 9 9 13 4 4 10 10 13 1 1 1 3 3 3 3 3 4 4 4 4 4 7 7 7 9 9 9 9 9 10 10 10 10 10 13 13 13 15 15 15 15 15 16 16 16 16 16 3 4 4 6 9 15 9 15 5 10 16 10 16 9 10 10 7 12 12 15 15 7 11 11 16 16 15 16 16 13 18 13 18 18 13 17 13 17 17 120.6599 120.6599 118.6802 121.3463 116.2073 116.2073 113.985 113.985 121.3463 116.2073 116.2073 113.985 113.985 120.6609 120.6609 118.6783 116.2083 113.9842 121.3457 116.2082 113.984 116.2083 113.9842 121.3457 116.2082 113.984 120.6609 120.6609 118.6783 116.2083 113.9842 116.2082 113.984 121.3457 116.2083 113.9842 116.2082 113.984 121.3457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002 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 2 2 2 4 4 4 2 2 2 3 3 3 1 1 6 6 1 1 6 6 1 1 5 5 1 1 5 5 8 8 8 10 10 10 8 8 8 9 9 9 7 7 12 12 7 7 11 11 14 14 14 16 16 16 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 15 15 16 16 16 16 16 6 9 15 6 9 15 5 10 16 5 10 16 7 12 7 12 13 18 13 18 7 11 7 11 13 17 13 17 3 12 15 3 12 15 4 11 16 4 11 16 13 18 13 18 13 17 13 17 3 9 18 3 9 18 4 10 17 4 10 0.0 -146.1322 146.1322 180.0 33.8678 -33.8678 0.0 146.1322 -146.1322 180.0 -33.8678 33.8678 0.0012 148.6065 -148.605 0.0004 -0.0012 -148.6065 148.605 -0.0004 -0.0012 -148.6065 148.605 -0.0004 0.0012 148.6065 -148.605 0.0004 146.1312 -0.0001 -146.1307 -33.8694 179.9993 33.8688 -146.1312 0.0001 146.1307 33.8694 -179.9993 -33.8688 0.0 148.6047 -148.6047 0.0 0.0 -148.6047 148.6047 0.0 -146.1312 146.1307 0.0001 33.8694 -33.8688 -179.9993 146.1312 -146.1307 -0.0001 -33.8694 33.8688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,1.6248,0;0,2.706,0;0,.9182,1.1972;0,.9182,-1.1972;0,1.4223,-2.1514;0,1.4223,2.1514;1.4071,-.8124,0;2.3434,-1.353,0;.7952,-.4591,1.1972;.7952,-.4591,-1.1972;1.2318,-.7112,-2.1514;1.2318,-.7112,2.1514;-1.4071,-.8124,0;-2.3434,-1.353,0;-.7952,-.4591,1.1972;-.7952,-.4591,-1.1972;-1.2318,-.7112,-2.1514;-1.2318,-.7112,2.1514; 0.000000 1.081181 0.000000 1.390172 2.151602 0.000000 1.390172 2.151602 2.394442 0.000000 2.160918 2.505252 3.386369 1.079177 0.000000 2.160918 2.505252 1.079177 3.386369 4.302828 0.000000 2.814201 3.789291 2.531451 2.531451 3.406243 3.406243 0.000000 3.789291 4.686862 3.476106 3.476106 4.221682 4.221682 1.081181 0.000000 2.531452 3.476106 1.590386 2.874488 3.922434 2.254466 1.390172 2.151602 0.000000 2.531452 3.476106 2.874488 1.590386 2.254466 3.922434 1.390172 2.151602 2.394442 0.000000 3.406243 4.221682 3.922434 2.254466 2.463549 4.958165 2.160918 2.505252 3.386369 1.079177 0.000000 3.406243 4.221682 2.254466 3.922434 4.958165 2.463549 2.160918 2.505252 1.079177 3.386369 4.302828 0.000000 2.814201 3.789291 2.531451 2.531451 3.406243 3.406243 2.814200 3.789290 2.531451 2.531451 3.406243 3.406243 0.000000 3.789291 4.686862 3.476106 3.476106 4.221682 4.221682 3.789290 4.686862 3.476106 3.476106 4.221683 4.221683 1.081181 0.000000 2.531452 3.476106 1.590386 2.874488 3.922434 2.254466 2.531451 3.476106 1.590386 2.874488 3.922434 2.254466 1.390172 2.151602 0.000000 2.531452 3.476106 2.874488 1.590386 2.254466 3.922434 2.531451 3.476106 2.874488 1.590386 2.254466 3.922434 1.390172 2.151602 2.394442 0.000000 3.406243 4.221682 3.922434 2.254466 2.463549 4.958165 3.406243 4.221683 3.922434 2.254466 2.463550 4.958166 2.160918 2.505252 3.386369 1.079177 0.000000 3.406243 4.221682 2.254466 3.922434 4.958165 2.463549 3.406243 4.221683 2.254466 3.922434 4.958166 2.463550 2.160918 2.505252 1.079177 3.386369 4.302828 0.000000 2.6583185 2.2337661 2.2337656 -10.47920 -10.45992 -10.45992 -10.45988 -1.20443 -1.10770 -1.03779 -1.03779 -0.91979 -0.88847 -0.88847 -0.81486 -0.75334 -0.75334 -0.74367 -0.71648 -0.70917 -0.70916 -0.62564 -0.62075 -0.62075 -0.61265 -0.61265 -0.54589 -0.54589 -0.44173 -0.18309 -0.18309 -0.05378 -0.03578 0.00344 0.02261 0.02261 0.03723 0.03723 0.05103 0.08875 0.08875 0.11881 0.11881 0.12460 0.12519 0.12519 0.14029 0.14790 0.27907 0.27907 0.31844 0.31844 0.32757 0.38698 0.40460 0.41431 0.41431 0.43595 0.43595 0.46003 0.46003 0.52625 0.52793 0.52793 0.53974 0.53974 0.54009 0.54959 0.58710 0.67637 0.69070 0.69070 0.71825 0.73238 0.73238 0.74936 0.74936 0.75172 0.75700 0.75700 0.76127 0.79441 0.79441 0.83881 0.88317 0.88317 0.89213 1.00592 1.00592 1.18245 1.22337 1.22337 1.24587 1.24587 1.26701 1.42056 1.42056 1.42128 1.43476 1.45532 1.45532 1.46500 1.61580 1.64735 1.64735 1.70965 1.70965 1.71091 1.71091 1.76119 1.83230 1.94498 1.94498 1.97346 1.97346 1.97725 1.98432 1.98432 2.03095 2.12729 2.12730 2.17062 2.17062 2.29388 2.29476 2.33442 2.35269 2.35269 2.44482 2.44482 2.44482 2.44483 2.49761 2.56807 2.57200 2.57201 2.59897 2.74191 2.79589 2.79589 3.02196 3.02196 4.02002 4.10726 4.11948 4.11948 4.25041 4.34518 4.34518 4.50394 4.50394 0.0000 -0.0000 0.0000 0.0000 -42.2851 -42.2851 -34.3916 -0.0000 -0.0000 -0.0000 -2.6312 -2.6312 5.2623 -0.0000 -0.0000 -0.0000 0.0000 16.1039 0.0000 0.0000 -16.1039 0.0000 0.0000 0.0000 -0.0000 0.0000 -264.3240 -264.3242 -321.2962 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -88.1080 -104.2746 -104.2745 -0.0000 -0.0000 -0.0000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,1.6317,0;0,2.7159,0;0,.9201,1.2005;0,.9201,-1.2005;0,1.4286,-2.157;0,1.4286,2.157;1.4131,-.8159,0;2.352,-1.3579,0;.7968,-.46,1.2005;.7968,-.46,-1.2005;1.2371,-.7143,-2.157;1.2371,-.7143,2.157;-1.4131,-.8159,0;-2.352,-1.3579,0;-.7968,-.46,1.2005;-.7968,-.46,-1.2005;-1.2371,-.7143,-2.157;-1.2371,-.7143,2.157; 0.000000 1.084128 0.000000 1.395571 2.160095 0.000000 1.395571 2.160095 2.400967 0.000000 2.166594 2.511972 3.395815 1.083312 0.000000 2.166594 2.511972 1.083312 3.395815 4.314092 0.000000 2.826261 3.803964 2.540007 2.540007 3.418666 3.418666 0.000000 3.803967 4.704031 3.487479 3.487479 4.236675 4.236675 1.084129 0.000000 2.539988 3.487460 1.593612 2.881702 3.933781 2.262012 1.395577 2.160111 0.000000 2.539988 3.487460 2.881702 1.593612 2.262012 3.933781 1.395577 2.160111 2.400952 0.000000 3.418648 4.236657 3.933780 2.262003 2.474326 4.973293 2.166592 2.511984 3.395802 1.083311 0.000000 3.418648 4.236657 2.262003 3.933780 4.973293 2.474326 2.166592 2.511984 1.083311 3.395802 4.314083 0.000000 2.826261 3.803964 2.540007 2.540007 3.418666 3.418666 2.826256 3.803955 2.539984 2.539984 3.418635 3.418635 0.000000 3.803967 4.704031 3.487479 3.487479 4.236675 4.236675 3.803955 4.704012 3.487453 3.487453 4.236638 4.236638 1.084129 0.000000 2.539988 3.487460 1.593612 2.881702 3.933781 2.262012 2.539984 3.487453 1.593587 2.881682 3.933758 2.261977 1.395577 2.160111 0.000000 2.539988 3.487460 2.881702 1.593612 2.262012 3.933781 2.539984 3.487453 2.881682 1.593587 2.261977 3.933758 1.395577 2.160111 2.400952 0.000000 3.418648 4.236657 3.933780 2.262003 2.474326 4.973293 3.418635 4.236638 3.933758 2.261977 2.474278 4.973265 2.166592 2.511984 3.395802 1.083311 0.000000 3.418648 4.236657 2.262003 3.933780 4.973293 2.474326 3.418635 4.236638 2.261977 3.933758 4.973265 2.474278 2.166592 2.511984 1.083311 3.395802 4.314083 0.000000 2.6398291 2.2202835 2.2202647 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 1 6 6 1 1 6 1 6 6 1 1 6 1 6 6 1 1 0.000000000 0.004677184 -0.000000000 -0.000000000 0.001996798 0.000000000 -0.000000000 -0.002631696 0.001439914 -0.000000000 -0.002631696 -0.001439914 -0.000000000 0.001879688 -0.002196800 0.000000000 0.001879688 0.002196800 0.004067689 -0.002347652 0.000000000 0.001729172 -0.000998605 0.000000000 -0.002297984 0.001320270 0.001433576 -0.002297984 0.001320270 -0.001433576 0.001626567 -0.000939633 -0.002197054 0.001626567 -0.000939633 0.002197054 -0.004067689 -0.002347652 0.000000000 -0.001729172 -0.000998605 0.000000000 0.002297984 0.001320270 0.001433576 0.002297984 0.001320270 -0.001433576 -0.001626567 -0.000939633 -0.002197054 -0.001626567 -0.000939633 0.002197054 0.004677184 0.001837914 8 -347.809409922 PT151.500S 2024-04-12T18:25:58.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C C H H C H C C H H C H C C H H 0.064938 0.235556 -0.227249 -0.227249 0.243657 0.243657 0.064895 0.235558 -0.227209 -0.227209 0.243655 0.243655 0.064895 0.235558 -0.227209 -0.227209 0.243655 0.243655 1.00000 -10.48010 -10.46139 -10.46139 -10.46136 -1.20118 -1.10540 -1.03578 -1.03578 -0.91803 -0.88679 -0.88678 -0.81248 -0.75249 -0.75248 -0.74196 -0.71427 -0.70740 -0.70740 -0.62575 -0.61891 -0.61891 -0.61154 -0.61154 -0.54511 -0.54511 -0.44091 -0.18418 -0.18418 -0.05422 -0.03636 0.00296 0.02199 0.02199 0.03576 0.03577 0.04981 0.08699 0.08700 0.11779 0.11780 0.12221 0.12426 0.12427 0.13855 0.14528 0.27808 0.27808 0.31523 0.31523 0.32938 0.38813 0.40365 0.41314 0.41315 0.43547 0.43548 0.46043 0.46044 0.52496 0.52496 0.52749 0.53638 0.53785 0.53785 0.54777 0.58679 0.67562 0.68980 0.68981 0.71742 0.73023 0.73023 0.74906 0.74906 0.74986 0.75364 0.75365 0.75928 0.79197 0.79198 0.83609 0.88207 0.88207 0.89144 1.00566 1.00566 1.18163 1.22045 1.22045 1.24460 1.24461 1.26485 1.41539 1.41540 1.41912 1.43417 1.45261 1.45262 1.46262 1.61072 1.64126 1.64126 1.70521 1.70521 1.70751 1.70752 1.75719 1.82624 1.94081 1.94081 1.96947 1.96949 1.97161 1.98399 1.98400 2.02082 2.11971 2.11971 2.16187 2.16188 2.28918 2.28968 2.33104 2.35062 2.35063 2.43686 2.43688 2.44064 2.44065 2.48665 2.56435 2.56692 2.56692 2.59311 2.73372 2.79033 2.79033 3.00832 3.00833 4.00915 4.10493 4.11592 4.11592 4.24861 4.34296 4.34296 4.49998 4.49999 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C C H H C H C C H H C H C C H H 0.062476 0.236156 -0.226258 -0.226258 0.243605 0.243605 0.062444 0.236159 -0.226234 -0.226234 0.243601 0.243601 0.062444 0.236159 -0.226234 -0.226234 0.243601 0.243601 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0000 -0.0000 0.0000 -42.2425 -42.2420 -34.4023 -0.0000 0.0000 -0.0000 -2.6135 -2.6131 5.2267 -0.0000 0.0000 -0.0000 0.0000 16.3777 -0.0000 0.0000 -16.3785 -0.0000 -0.0000 0.0001 0.0000 0.0000 -265.6487 -265.6530 -323.1568 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -88.5499 -104.8401 -104.8387 -0.0000 -0.0000 0.0000 0 -347.8094099 4.698E-9 2.854E-4 -1.9431076,-1.9427858,3.8858933,0.,0.,0. CS [SG(C3H3),X(C6H6)] 0. -0.0000204 0. -0.000000000 0.000425514 -0.000000000 -0.000000000 -0.000230258 -0.000000000 -0.000000000 -0.000734951 0.000040670 0.000000000 -0.000734951 -0.000040670 0.000000000 0.000130266 0.000220059 -0.000000000 0.000130266 -0.000220059 0.000376490 -0.000214700 -0.000000000 -0.000199940 0.000115637 -0.000000000 -0.000644288 0.000367999 0.000038152 -0.000644288 0.000367999 -0.000038151 0.000113157 -0.000064939 0.000219457 0.000113157 -0.000064939 -0.000219457 -0.000376491 -0.000214701 0.000000000 0.000199940 0.000115637 0.000000000 0.000644289 0.000368000 0.000038151 0.000644289 0.000368000 -0.000038151 -0.000113157 -0.000064939 0.000219457 -0.000113157 -0.000064939 -0.000219457 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,1.6317,0;0,2.7159,0;0,.9201,1.2005;0,.9201,-1.2005;0,1.4286,-2.157;0,1.4286,2.157;1.4131,-.8159,0;2.352,-1.3579,0;.7968,-.46,1.2005;.7968,-.46,-1.2005;1.2371,-.7143,-2.157;1.2371,-.7143,2.157;-1.4131,-.8159,0;-2.352,-1.3579,0;-.7968,-.46,1.2005;-.7968,-.46,-1.2005;-1.2371,-.7143,-2.157;-1.2371,-.7143,2.157; Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevC.01 RCAM-B3LYP 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RCAM-B3LYP/6-31G(d)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:1;3;4;7;9;10;13;15;16;2;5;6;8;11;12;14;17;18/rA:18nC0H0C0C0H0H0C0H0C0C0H0H0C0H0C0C0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:0,1.6317,0;0,2.7159,0;0,.9201,1.2005;0,.9201,-1.2005;0,1.4286,-2.157;0,1.4286,2.157;1.4131,-.8159,0;2.352,-1.3579,0;.7968,-.46,1.2005;.7968,-.46,-1.2005;1.2371,-.7143,-2.157;1.2371,-.7143,2.157;-1.4131,-.8159,0;-2.352,-1.3579,0;-.7968,-.46,1.2005;-.7968,-.46,-1.2005;-1.2371,-.7143,-2.157;-1.2371,-.7143,2.157; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 3 3 3 4 4 4 7 7 7 9 9 10 10 13 13 13 15 16 2 3 4 6 9 15 5 10 16 8 9 10 12 15 11 16 14 15 16 18 17 1.0841 1.3956 1.3956 1.0833 1.5936 1.5936 1.0833 1.5936 1.5936 1.0841 1.3956 1.3956 1.0833 1.5936 1.0833 1.5936 1.0841 1.3956 1.3956 1.0833 1.0833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 6 6 1 1 1 5 5 8 8 9 3 3 7 7 12 4 4 7 7 11 14 14 15 3 3 9 9 13 4 4 10 10 13 1 1 1 3 3 3 3 3 4 4 4 4 4 7 7 7 9 9 9 9 9 10 10 10 10 10 13 13 13 15 15 15 15 15 16 16 16 16 16 3 4 4 6 9 15 9 15 5 10 16 10 16 9 10 10 7 12 12 15 15 7 11 11 16 16 15 16 16 13 18 13 18 18 13 17 13 17 17 120.6599 120.6599 118.6802 121.3463 116.2073 116.2073 113.985 113.985 121.3463 116.2073 116.2073 113.985 113.985 120.6609 120.6609 118.6783 116.2083 113.9842 121.3457 116.2082 113.984 116.2083 113.9842 121.3457 116.2082 113.984 120.6609 120.6609 118.6783 116.2083 113.9842 116.2082 113.984 121.3457 116.2083 113.9842 116.2082 113.984 121.3457 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 4 2 2 2 3 3 3 1 1 6 6 1 1 6 6 1 1 5 5 1 1 5 5 8 8 8 10 10 10 8 8 8 9 9 9 7 7 12 12 7 7 11 11 14 14 14 16 16 16 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 15 15 16 16 16 16 16 16 6 9 15 6 9 15 5 10 16 5 10 16 7 12 7 12 13 18 13 18 7 11 7 11 13 17 13 17 3 12 15 3 12 15 4 11 16 4 11 16 13 18 13 18 13 17 13 17 3 9 18 3 9 18 4 10 17 4 10 17 0.0 -146.1322 146.1322 180.0 33.8678 -33.8678 0.0 146.1322 -146.1322 180.0 -33.8678 33.8678 0.0012 148.6065 -148.605 0.0004 -0.0012 -148.6065 148.605 -0.0004 -0.0012 -148.6065 148.605 -0.0004 0.0012 148.6065 -148.605 0.0004 146.1312 -0.0001 -146.1307 -33.8694 179.9993 33.8688 -146.1312 0.0001 146.1307 33.8694 -179.9993 -33.8688 0.0 148.6047 -148.6047 0.0 0.0 -148.6047 148.6047 0.0 -146.1312 146.1307 0.0001 33.8694 -33.8688 -179.9993 146.1312 -146.1307 -0.0001 -33.8694 33.8688 179.9993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00911 0.00911 0.00926 0.00926 0.00981 0.01689 0.01846 0.01846 0.01958 0.02206 0.02449 0.02725 0.02726 0.03645 0.03645 0.05796 0.05796 0.06276 0.06276 0.06307 0.07606 0.10230 0.10232 0.11047 0.11048 0.11377 0.14371 0.14910 0.14911 0.14919 0.19546 0.19546 0.23415 0.32795 0.36943 0.36944 0.37297 0.37297 0.37357 0.37357 0.37428 0.37456 0.37500 0.38881 0.38887 0.41188 0.41189 0.49730 Angle between quadratic step and forces= 30.63 degrees. 1 2 0.00077249 0.00000082 0.00000084 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.04871 2.63725 2.63725 2.04716 3.01149 3.01149 2.04716 3.01149 3.01149 2.04871 2.63726 2.63726 2.04716 3.01144 2.04716 3.01144 2.04871 2.63726 2.63726 2.04716 2.04716 2.10591 2.10591 2.07136 2.11789 2.02820 2.02820 1.98941 1.98941 2.11789 2.02820 2.02820 1.98941 1.98941 2.10593 2.10593 2.07133 2.02822 1.98940 2.11788 2.02822 1.98940 2.02822 1.98940 2.11788 2.02822 1.98940 2.10593 2.10593 2.07133 2.02822 1.98940 2.02822 1.98940 2.11788 2.02822 1.98940 2.02822 1.98940 2.11788 -0.00000 -2.55049 2.55049 3.14159 0.59111 -0.59111 -0.00000 2.55049 -2.55049 3.14159 -0.59111 0.59111 0.00002 2.59367 -2.59365 0.00001 -0.00002 -2.59367 2.59365 -0.00001 -0.00002 -2.59367 2.59365 -0.00001 0.00002 2.59367 -2.59365 0.00001 2.55047 -0.00000 -2.55046 -0.59113 3.14158 0.59112 -2.55047 0.00000 2.55046 0.59113 -3.14158 -0.59112 -0.00000 2.59364 -2.59364 0.00000 0.00000 -2.59364 2.59364 -0.00000 -2.55047 2.55046 0.00000 0.59113 -0.59112 -3.14158 2.55047 -2.55046 -0.00000 -0.59113 0.59112 3.14158 -0.00023 -0.00011 -0.00011 -0.00013 -0.00029 -0.00029 -0.00013 -0.00029 -0.00029 -0.00023 -0.00010 -0.00010 -0.00013 -0.00030 -0.00013 -0.00030 -0.00023 -0.00010 -0.00010 -0.00013 -0.00013 0.00004 0.00004 -0.00008 -0.00016 0.00003 0.00003 0.00010 0.00010 -0.00016 0.00003 0.00003 0.00010 0.00010 0.00004 0.00004 -0.00008 0.00003 0.00010 -0.00016 0.00003 0.00010 0.00003 0.00010 -0.00016 0.00003 0.00010 0.00004 0.00004 -0.00008 0.00003 0.00010 0.00003 0.00010 -0.00016 0.00003 0.00010 0.00003 0.00010 -0.00016 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00010 0.00010 -0.00000 -0.00000 0.00010 -0.00010 0.00000 -0.00000 0.00010 -0.00010 0.00000 0.00000 -0.00010 0.00010 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00010 0.00010 -0.00000 -0.00000 0.00010 -0.00010 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 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 -0.00067 0.00010 0.00010 -0.00030 -0.00206 -0.00206 -0.00030 -0.00206 -0.00206 -0.00067 0.00011 0.00011 -0.00030 -0.00210 -0.00030 -0.00210 -0.00067 0.00011 0.00011 -0.00030 -0.00030 0.00031 0.00031 -0.00062 -0.00216 0.00026 0.00026 0.00155 0.00155 -0.00216 0.00026 0.00026 0.00155 0.00155 0.00032 0.00032 -0.00064 0.00026 0.00154 -0.00217 0.00027 0.00156 0.00026 0.00154 -0.00217 0.00027 0.00156 0.00032 0.00032 -0.00064 0.00026 0.00154 0.00027 0.00156 -0.00217 0.00026 0.00154 0.00027 0.00156 -0.00217 0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00000 -0.00008 0.00008 0.00000 -0.00008 0.00008 0.00003 -0.00131 0.00132 -0.00002 -0.00003 0.00131 -0.00132 0.00002 -0.00003 0.00131 -0.00132 0.00002 0.00003 -0.00131 0.00132 -0.00002 -0.00012 0.00000 0.00006 -0.00013 -0.00000 0.00006 0.00012 -0.00000 -0.00006 0.00013 0.00000 -0.00006 0.00000 -0.00129 0.00129 -0.00000 -0.00000 0.00129 -0.00129 0.00000 0.00012 -0.00006 -0.00000 0.00013 -0.00006 0.00000 -0.00012 0.00006 0.00000 -0.00013 0.00006 -0.00000 -0.00067 0.00010 0.00010 -0.00030 -0.00206 -0.00206 -0.00030 -0.00206 -0.00206 -0.00067 0.00011 0.00011 -0.00030 -0.00210 -0.00030 -0.00210 -0.00067 0.00011 0.00011 -0.00030 -0.00030 0.00031 0.00031 -0.00062 -0.00216 0.00026 0.00026 0.00155 0.00155 -0.00216 0.00026 0.00026 0.00155 0.00155 0.00032 0.00032 -0.00064 0.00026 0.00154 -0.00217 0.00027 0.00156 0.00026 0.00154 -0.00217 0.00027 0.00156 0.00032 0.00032 -0.00064 0.00026 0.00154 0.00027 0.00156 -0.00217 0.00026 0.00154 0.00027 0.00156 -0.00217 0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00000 -0.00008 0.00008 0.00000 -0.00008 0.00008 0.00003 -0.00131 0.00132 -0.00002 -0.00003 0.00131 -0.00132 0.00002 -0.00003 0.00131 -0.00132 0.00002 0.00003 -0.00131 0.00132 -0.00002 -0.00012 0.00000 0.00006 -0.00013 -0.00000 0.00006 0.00012 -0.00000 -0.00006 0.00013 0.00000 -0.00006 0.00000 -0.00129 0.00129 -0.00000 -0.00000 0.00129 -0.00129 0.00000 0.00012 -0.00006 -0.00000 0.00013 -0.00006 0.00000 -0.00012 0.00006 0.00000 -0.00013 0.00006 -0.00000 2.04804 2.63735 2.63735 2.04686 3.00943 3.00943 2.04686 3.00943 3.00943 2.04804 2.63737 2.63737 2.04687 3.00934 2.04687 3.00934 2.04804 2.63737 2.63737 2.04687 2.04687 2.10622 2.10622 2.07074 2.11573 2.02846 2.02846 1.99097 1.99097 2.11573 2.02846 2.02846 1.99097 1.99097 2.10625 2.10625 2.07069 2.02848 1.99094 2.11571 2.02849 1.99095 2.02848 1.99094 2.11571 2.02849 1.99095 2.10625 2.10625 2.07069 2.02848 1.99094 2.02849 1.99095 2.11571 2.02848 1.99094 2.02849 1.99095 2.11571 0.00000 -2.55041 2.55041 3.14159 0.59118 -0.59118 0.00000 2.55041 -2.55041 3.14159 -0.59118 0.59118 0.00005 2.59236 -2.59232 -0.00001 -0.00005 -2.59236 2.59232 0.00001 -0.00005 -2.59236 2.59232 0.00001 0.00005 2.59236 -2.59232 -0.00001 2.55035 -0.00000 -2.55040 -0.59126 3.14158 0.59118 -2.55035 0.00000 2.55040 0.59126 -3.14158 -0.59118 0.00000 2.59235 -2.59235 0.00000 0.00000 -2.59235 2.59235 0.00000 -2.55035 2.55040 0.00000 0.59126 -0.59118 -3.14158 2.55035 -2.55040 -0.00000 -0.59126 0.59118 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000295 0.000104 0.002383 0.000773 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.074382e-06 6-31G(d) (6D, 7F) 18 18 18 1.00e+00 60 F 0.000000 1.084128 0.000000 1.395571 2.160095 0.000000 1.395571 2.160095 2.400967 0.000000 2.166594 2.511972 3.395815 1.083312 0.000000 2.166594 2.511972 1.083312 3.395815 4.314092 0.000000 2.826261 3.803964 2.540007 2.540007 3.418666 3.418666 0.000000 3.803967 4.704031 3.487479 3.487479 4.236675 4.236675 1.084129 0.000000 2.539988 3.487460 1.593612 2.881702 3.933781 2.262012 1.395577 2.160111 0.000000 2.539988 3.487460 2.881702 1.593612 2.262012 3.933781 1.395577 2.160111 2.400952 0.000000 3.418648 4.236657 3.933780 2.262003 2.474326 4.973293 2.166592 2.511984 3.395802 1.083311 0.000000 3.418648 4.236657 2.262003 3.933780 4.973293 2.474326 2.166592 2.511984 1.083311 3.395802 4.314083 0.000000 2.826261 3.803964 2.540007 2.540007 3.418666 3.418666 2.826256 3.803955 2.539984 2.539984 3.418635 3.418635 0.000000 3.803967 4.704031 3.487479 3.487479 4.236675 4.236675 3.803955 4.704012 3.487453 3.487453 4.236638 4.236638 1.084129 0.000000 2.539988 3.487460 1.593612 2.881702 3.933781 2.262012 2.539984 3.487453 1.593587 2.881682 3.933758 2.261977 1.395577 2.160111 0.000000 2.539988 3.487460 2.881702 1.593612 2.262012 3.933781 2.539984 3.487453 2.881682 1.593587 2.261977 3.933758 1.395577 2.160111 2.400952 0.000000 3.418648 4.236657 3.933780 2.262003 2.474326 4.973293 3.418635 4.236638 3.933758 2.261977 2.474278 4.973265 2.166592 2.511984 3.395802 1.083311 0.000000 3.418648 4.236657 2.262003 3.933780 4.973293 2.474326 3.418635 4.236638 2.261977 3.933758 4.973265 2.474278 2.166592 2.511984 1.083311 3.395802 4.314083 0.000000 2.6398291 2.2202835 2.2202647 1 -347.809409922 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=156284269. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.64D-15 1.75D-09 XBig12= 5.66D+01 5.28D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.64D-15 1.75D-09 XBig12= 5.01D+00 4.38D-01. 54 vectors produced by pass 2 Test12= 6.64D-15 1.75D-09 XBig12= 8.12D-02 6.62D-02. 54 vectors produced by pass 3 Test12= 6.64D-15 1.75D-09 XBig12= 4.80D-04 5.08D-03. 54 vectors produced by pass 4 Test12= 6.64D-15 1.75D-09 XBig12= 1.37D-06 2.50D-04. 54 vectors produced by pass 5 Test12= 6.64D-15 1.75D-09 XBig12= 6.95D-09 1.61D-05. 37 vectors produced by pass 6 Test12= 6.64D-15 1.75D-09 XBig12= 2.14D-11 6.60D-07. 4 vectors produced by pass 7 Test12= 6.64D-15 1.75D-09 XBig12= 6.11D-14 4.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 365 with 57 vectors. Isotropic polarizability for W= 0.000000 78.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT494.800S 2024-04-12T18:26:29.000 -10.48010 -10.46139 -10.46139 -10.46136 -1.20118 -1.10540 -1.03578 -1.03578 -0.91803 -0.88679 -0.88678 -0.81248 -0.75249 -0.75248 -0.74196 -0.71427 -0.70740 -0.70740 -0.62575 -0.61891 -0.61891 -0.61154 -0.61154 -0.54511 -0.54511 -0.44091 -0.18418 -0.18418 -0.05422 -0.03636 0.00296 0.02199 0.02199 0.03576 0.03577 0.04981 0.08699 0.08700 0.11779 0.11780 0.12221 0.12426 0.12427 0.13855 0.14528 0.27808 0.27808 0.31523 0.31523 0.32938 0.38813 0.40365 0.41314 0.41315 0.43547 0.43548 0.46043 0.46044 0.52496 0.52496 0.52749 0.53638 0.53785 0.53785 0.54777 0.58679 0.67562 0.68980 0.68981 0.71742 0.73023 0.73023 0.74906 0.74906 0.74986 0.75364 0.75365 0.75928 0.79197 0.79198 0.83609 0.88207 0.88207 0.89144 1.00566 1.00566 1.18163 1.22045 1.22045 1.24460 1.24461 1.26485 1.41539 1.41540 1.41912 1.43417 1.45261 1.45262 1.46262 1.61072 1.64126 1.64126 1.70521 1.70521 1.70751 1.70752 1.75719 1.82624 1.94081 1.94081 1.96947 1.96949 1.97161 1.98399 1.98400 2.02082 2.11971 2.11971 2.16187 2.16188 2.28918 2.28968 2.33104 2.35062 2.35063 2.43686 2.43688 2.44064 2.44065 2.48665 2.56435 2.56692 2.56692 2.59311 2.73372 2.79033 2.79033 3.00832 3.00833 4.00915 4.10493 4.11592 4.11592 4.24861 4.34296 4.34296 4.49999 4.49999 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C C H H C H C C H H C H C C H H 0.062475 0.236156 -0.226258 -0.226258 0.243605 0.243605 0.062444 0.236159 -0.226234 -0.226234 0.243601 0.243601 0.062444 0.236159 -0.226234 -0.226234 0.243601 0.243601 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 7 9 10 13 15 16 C C C C C C C C C 0.298631 0.017347 0.017347 0.298603 0.017368 0.017368 0.298603 0.017368 0.017368 1.00000 74.676 -0.000 74.676 -0.000 -0.000 85.382 105.547 -0.000 105.547 0.000 0.000 118.512 -0.0009 -0.0006 0.0007 11.7082 13.3577 15.0025 351.0237 351.0388 388.1856 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 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 351.0235 351.0388 388.1856 498.1331 498.2647 554.5833 554.6686 568.4726 568.4901 616.2280 671.1437 800.4627 800.5161 858.9170 882.8840 907.6722 954.7229 954.7369 966.7784 966.8143 1025.1866 1025.2299 1094.5923 1098.1246 1116.5969 1116.6856 1158.7877 1163.0412 1163.0514 1191.5487 1210.2791 1348.4402 1348.4458 1447.3519 1482.3131 1482.3603 1495.4470 1597.3727 1597.4139 3251.8744 3251.8856 3257.2636 3259.3659 3259.3895 3266.5516 3266.6256 3266.6436 3272.4619 8.5081 8.5093 3.4563 1.9774 1.9772 6.9117 6.9121 7.9045 7.9153 1.9713 6.3705 1.6492 1.6497 1.6675 3.1698 5.4936 1.0793 1.0793 3.1099 3.1063 1.4660 1.4668 1.2719 1.2557 1.5298 1.5298 2.0521 1.0902 1.0903 1.4963 1.0955 1.2214 1.2215 2.5508 1.9984 1.9987 2.2619 5.0249 5.0255 1.0898 1.0898 1.0894 1.0943 1.0943 1.0926 1.0985 1.0985 1.0996 0.6177 0.6178 0.3069 0.2891 0.2892 1.2525 1.2529 1.5050 1.5072 0.4411 1.6907 0.6226 0.6229 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