Gaussian 16 GINC-IRENE6039 PENASFRA cl_nmeimidazole_h2 AS64L-G16RevC.02 6-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 157.77320000000003 0 1 AuxInfo=1/0/N:1,2,13,4,7,15,16,6,5/E:(6,7)/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHC3HClCl/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;/rC:3.7648,-.0001,-.7627;1.2444,-.0001,-.866;1.2205,-.0002,-1.943;.2502,-.0001,.0585;2.4337,0,-.1697;.8315,0,1.3082;-1.3242,0,.2402;-.2954,.0001,1.841;-1.3202,0,1.5963;3.8953,.8913,-1.3757;4.508,0,.0327;3.8954,-.8914,-1.3756;2.148,.0001,1.1469;2.8966,.0001,1.9213;-2.2158,-1.5326,-.2176;-2.2156,1.5327,-.2176; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_nmeimidazole_h2.log nprocshared=128 mem=30GB chk=cl_nmeimidazole_h2.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=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=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=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=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 cl_nmeimidazole_h2 Add virtual bond connecting atoms H9 and H8 Dist= 1.99D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 13 5 10 11 12 3 4 5 6 7 13 13 9 15 16 9 14 1.4573 1.0896 1.0885 1.0896 1.0772 1.3577 1.3781 1.3783 1.5848 1.3473 1.3264 1.3561 1.8312 1.8312 1.0536 1.0771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 4 4 9 9 15 7 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 7 7 7 9 13 13 13 10 11 12 11 12 12 4 5 5 6 7 7 2 13 13 13 9 15 16 15 16 16 8 6 14 14 109.7748 109.0438 109.7748 109.2244 109.7797 109.2245 131.6471 121.6206 106.7322 107.9751 143.6633 108.3615 125.641 126.2524 108.1066 107.9585 96.4107 117.0644 117.0615 104.563 104.5622 113.6411 103.602 109.2275 123.7281 127.0444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 7 2 2 2 6 6 6 1 1 2 2 4 4 4 15 16 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 13 13 13 13 13 13 9 9 9 2 13 2 13 2 13 6 7 6 7 1 13 1 13 13 13 9 15 16 9 15 16 6 14 6 14 5 14 8 8 8 60.3792 -119.6205 -179.9995 0.0007 -60.3782 119.6221 -179.9997 -0.0045 0.0005 179.9956 0.0002 179.9999 -180.0 -0.0002 -0.0006 -179.9975 -179.9986 70.0302 -70.0291 -0.0035 -109.9747 109.966 179.9996 0.0001 -0.0002 -179.9996 0.0005 179.9999 0.0026 120.1511 -120.1425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 71 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00380 0.01170 0.01347 0.02058 0.02291 0.02487 0.04402 0.04937 0.05552 0.07632 0.07679 0.10193 0.11556 0.14704 0.15591 0.15965 0.15997 0.16054 0.16206 0.16878 0.18166 0.19807 0.23122 0.24074 0.24871 0.25855 0.32184 0.34849 0.34888 0.34987 0.36350 0.36401 0.36702 0.38111 0.47846 0.48708 0.56781 0.63600 0.83641 1.81402 8.35009 -5.61892334e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.75326 2.05821 2.05655 2.05857 2.03437 2.57906 2.61197 2.60918 3.03797 2.50863 2.51213 2.26962 3.55570 3.60201 6.50172 2.03437 1.90809 1.90501 1.91197 1.90980 1.91785 1.91104 2.27133 2.11892 1.89283 1.82012 2.31667 2.14506 2.19146 2.19753 1.89419 1.94079 1.95586 1.90355 1.87411 1.90755 1.88327 1.93972 0.89453 1.87684 2.19786 2.20845 1.00021 -2.13750 3.08863 -0.04908 -1.10228 2.04319 -3.12770 0.07000 -0.00196 -3.08744 -0.01197 3.12631 -3.13936 -0.00108 0.00444 3.09695 1.43236 -0.68213 -2.78573 -1.64446 2.52424 0.42063 -3.14111 0.00966 0.00381 -3.12860 -0.00522 3.12712 0.87909 2.99127 -1.18056 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00007 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00002 0.00006 0.00003 -0.00007 -0.00002 -0.00002 0.00002 -0.00009 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00012 -0.00006 -0.00006 0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00004 -0.00000 -0.00003 0.00001 0.00004 -0.00019 -0.00004 0.00011 0.00113 -0.00000 -0.00002 -0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00012 0.00012 0.00004 -0.00006 0.00001 -0.00002 -0.00004 -0.00001 0.00008 -0.00005 0.00016 -0.00014 -0.00043 -0.00001 0.00002 -0.00001 0.00053 0.00055 0.00054 0.00056 0.00053 0.00055 -0.00008 -0.00035 -0.00001 -0.00027 0.00016 0.00014 0.00009 0.00008 -0.00007 0.00016 -0.00074 -0.00064 -0.00051 -0.00104 -0.00094 -0.00081 -0.00013 -0.00016 -0.00012 -0.00015 0.00012 0.00015 0.00006 -0.00001 -0.00011 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00007 0.00009 -0.00000 -0.00006 0.00018 0.00006 0.00002 0.00023 0.00001 0.00007 0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00007 0.00002 0.00005 -0.00006 -0.00005 0.00011 0.00001 0.00003 -0.00004 0.00002 0.00015 -0.00002 -0.00014 0.00004 -0.00024 0.00020 -0.00005 0.00003 -0.00001 -0.00002 0.00029 0.00017 0.00034 0.00022 0.00030 0.00018 -0.00004 -0.00001 -0.00000 0.00003 -0.00013 -0.00002 -0.00016 -0.00005 0.00006 0.00003 0.00026 0.00012 -0.00003 0.00030 0.00016 0.00001 0.00019 0.00030 0.00009 0.00020 -0.00009 -0.00020 -0.00005 0.00005 0.00018 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00007 0.00006 0.00001 -0.00002 -0.00001 0.00002 0.00013 0.00136 0.00001 0.00005 0.00000 -0.00003 0.00002 -0.00003 -0.00002 -0.00007 0.00002 0.00005 -0.00005 -0.00017 0.00023 0.00006 -0.00003 -0.00003 -0.00000 0.00012 -0.00003 -0.00006 -0.00001 -0.00008 0.00006 -0.00048 0.00003 0.00001 -0.00004 0.00082 0.00071 0.00088 0.00078 0.00084 0.00073 -0.00012 -0.00036 -0.00001 -0.00025 0.00003 0.00012 -0.00007 0.00002 -0.00001 0.00018 -0.00047 -0.00052 -0.00054 -0.00074 -0.00078 -0.00081 0.00006 0.00014 -0.00003 0.00005 0.00002 -0.00006 0.00001 0.00004 0.00007 2.75327 2.05822 2.05654 2.05856 2.03437 2.57907 2.61196 2.60924 3.03803 2.50863 2.51210 2.26961 3.55572 3.60214 6.50308 2.03438 1.90814 1.90501 1.91194 1.90982 1.91782 1.91102 2.27126 2.11894 1.89288 1.82007 2.31650 2.14529 2.19151 2.19751 1.89416 1.94079 1.95598 1.90352 1.87404 1.90754 1.88319 1.93979 0.89405 1.87687 2.19787 2.20841 1.00103 -2.13679 3.08951 -0.04831 -1.10145 2.04392 -3.12782 0.06965 -0.00197 -3.08769 -0.01194 3.12643 -3.13943 -0.00106 0.00443 3.09713 1.43188 -0.68265 -2.78628 -1.64520 2.52346 0.41983 -3.14105 0.00980 0.00378 -3.12855 -0.00520 3.12706 0.87910 2.99131 -1.18049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000027 0.001249 0.000442 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.766278e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 13 5 10 11 12 3 4 5 6 7 13 13 9 15 16 9 14 1.457 1.0892 1.0883 1.0893 1.0765 1.3648 1.3822 1.3807 1.6076 1.3275 1.3294 1.201 1.8816 1.9061 3.4406 1.0765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 4 4 9 9 15 7 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 7 7 7 9 13 13 13 10 11 12 11 12 12 4 5 5 6 7 7 2 13 13 13 9 15 16 15 16 16 8 6 14 14 109.3254 109.1488 109.548 109.4233 109.8845 109.4947 130.1376 121.4052 108.4511 104.2851 132.7353 122.9031 125.5613 125.9093 108.5291 111.1989 112.0627 109.0653 107.3783 109.2945 107.9035 111.138 51.253 107.535 125.928 126.5347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 7 2 2 2 6 6 6 1 1 2 2 4 4 4 15 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 13 13 13 13 13 13 9 9 2 13 2 13 2 13 6 7 6 7 1 13 1 13 13 13 9 15 16 9 15 16 6 14 6 14 5 14 8 8 57.3079 -122.4698 176.9654 -2.8123 -63.1561 117.0662 -179.2039 4.011 -0.1123 -176.8974 -0.6858 179.1243 -179.8721 -0.062 0.2542 177.442 82.0679 -39.0831 -159.6108 -94.2207 144.6283 24.1005 -179.9723 0.5537 0.2184 -179.2555 -0.2993 179.1706 50.3684 171.3872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 (5D, 7F) 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 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 17 No pseudopotential on this center. 16 17 No pseudopotential on this center. 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.77320000000003 AuxInfo=1/0/N:1,2,13,4,7,15,16,6,5/E:(6,7)/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHC3HClCl/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;/rC:3.7648,0,-.7627;1.2444,-.0001,-.866;1.2205,-.0002,-1.943;.2502,-.0001,.0585;2.4337,0,-.1697;.8315,0,1.3082;-1.3242,0,.2402;-.2953,.0001,1.841;-1.3202,0,1.5963;3.8953,.8913,-1.3757;4.508,0,.0327;3.8954,-.8914,-1.3756;2.148,.0001,1.1469;2.8966,.0001,1.9213;-2.2158,-1.5326,-.2176;-2.2156,1.5327,-.2176; 0.000000 2.522538 0.000000 2.804769 1.077221 0.000000 3.609311 1.357657 2.224279 0.000000 1.457256 1.378103 2.148540 2.195385 0.000000 3.590737 2.213121 3.274402 1.378302 2.179779 0.000000 5.186926 2.796704 3.352872 1.584850 3.780182 2.405762 0.000000 4.823297 3.114290 4.076303 1.864110 3.389766 1.246401 1.902952 0.000000 5.605518 3.555271 4.356752 2.197895 4.148492 2.170806 1.356116 1.053624 0.000000 1.089595 2.842834 2.875985 4.017277 2.094090 4.169535 5.536170 5.357524 6.068626 0.000000 1.088549 3.385053 3.835480 4.257873 2.084160 3.891492 5.835885 5.132418 6.034220 1.775735 0.000000 1.089595 2.842827 2.875971 4.017273 2.094089 4.169541 5.536189 5.357531 6.068634 1.782682 1.775736 0.000000 2.502149 2.206442 3.226097 2.187774 1.347276 1.326384 3.588658 2.540008 3.497139 3.195458 2.609777 3.195466 0.000000 2.820922 3.240183 4.212107 3.236271 2.141643 2.154203 4.543274 3.192934 4.229242 3.558321 2.482595 3.558335 1.077052 0.000000 6.197897 3.839556 4.139279 2.916501 4.895782 3.736683 1.831201 3.205442 2.537948 6.675516 6.900779 6.252886 4.822191 5.749815 0.000000 6.197761 3.839494 4.139255 2.916461 4.895660 3.736567 1.831207 3.205362 2.537940 6.252715 6.900622 6.675432 4.822046 5.749643 3.065290 0.000000 2.0787097 0.6031299 0.5454264 -10.35389 -10.33770 -10.31390 -9.55095 -9.55095 -7.29759 -7.29759 -7.29156 -7.29156 -7.29127 -7.29127 -6.91261 -1.17559 -1.04564 -0.91787 -0.88801 -0.88058 -0.86356 -0.74782 -0.72166 -0.68284 -0.60058 -0.59796 -0.57359 -0.56322 -0.52881 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0.00357 -0.00027 -0.00030 -0.00515 0.00380 0.00027 -0.00042 0.00080 -0.00056 -0.00088 -0.00043 0.00071 -0.00147 0.00302 0.00028 0.00076 -0.00120 0.00229 -0.00161 -0.00252 -0.00124 0.00206 -0.00422 0.00867 0.00078 -0.00151 0.00234 -0.00462 0.00320 0.00509 0.00269 -0.00428 0.00860 -0.01765 -0.00129 -0.00324 0.00526 -0.00936 0.00670 0.01031 0.00444 -0.00817 0.01761 -0.03624 -0.00453 0.00609 -0.01096 0.01816 -0.01400 -0.02022 -0.00652 0.01423 -0.03365 0.07032 0.01273 0.00018 -0.00249 0.01828 -0.00332 -0.01362 -0.01879 0.02650 -0.03936 0.06068 -0.01863 -0.10280 0.12661 -0.00163 -0.04119 0.02043 -0.21699 0.30220 -0.63817 0.52206 0.55549 0.02833 -0.04563 0.01427 0.01050 -0.01874 -0.01971 0.03697 -0.15216 0.02182 0.16578 -0.00145 -0.04376 -0.00460 0.01967 -0.04617 0.02307 -0.06269 0.09605 -0.27237 0.17427 0.03900 -0.01622 0.04889 -0.01327 0.00793 0.03953 0.01976 0.00740 0.14454 -0.12356 0.09695 -0.15847 0.05539 0.03257 -0.03569 -0.00143 -0.00304 0.00808 -0.00850 -0.00325 -0.08120 -0.09444 -0.03965 0.01736 -0.10333 -0.00877 -0.00235 0.00137 0.00236 -0.01060 0.07275 0.01648 0.12393 -0.07324 0.01763 -0.00221 -0.00200 0.00727 0.00260 -0.01138 -0.03659 0.05987 -0.02096 -0.01228 0.01344 0.00053 0.00120 -0.00319 0.00341 0.00131 0.03067 0.03567 0.01505 -0.00662 0.03897 0.00334 0.00087 -0.00050 -0.00119 0.00423 -0.02744 -0.00625 -0.04683 0.02766 -0.00667 0.00083 0.00081 -0.00278 -0.00094 0.00426 -0.11048 0.18068 -0.06318 -0.03760 0.04157 0.00181 0.00330 -0.00883 0.00901 0.00336 0.09226 0.10787 0.04497 -0.01956 0.11957 0.01058 0.00301 -0.00179 -0.00059 0.01121 -0.08321 -0.01871 -0.14182 0.08399 -0.02045 0.00279 0.00192 -0.00855 -0.00381 0.01431 -0.24013 0.39461 -0.13881 -0.08018 0.08755 0.00425 0.00996 -0.02705 0.02960 0.01214 0.20264 0.23548 0.10081 -0.04559 0.25660 0.02336 0.00529 -0.00275 -0.01854 0.03737 -0.17969 -0.04159 -0.31043 0.18267 -0.04422 0.00497 0.00764 -0.02073 -0.00395 0.02823 -0.18138 0.29891 -0.10763 -0.06030 0.08399 -0.01023 0.00398 -0.00355 0.01841 -0.02046 0.13844 0.15882 0.07395 -0.03619 0.20323 0.03972 -0.01188 0.02756 0.02150 -0.02972 -0.12714 -0.03090 -0.23309 0.12588 -0.04827 0.01955 -0.02964 0.02108 -0.06738 0.03573 0.00480 -0.00022 0.00053 -0.00130 -0.00345 0.00097 -0.00140 0.00031 -0.00541 0.00201 0.00089 -0.00247 -0.00511 0.00249 0.00301 -0.00009 -0.00074 0.00222 0.00360 -0.00777 -0.00178 -0.00078 0.00384 -0.00276 -0.00208 0.00138 0.00016 0.00109 -0.00144 0.00141 0.00052 0.00771 -0.00066 0.00193 -0.00437 -0.00350 -0.00008 0.00019 -0.00182 0.00006 0.00498 -0.00141 0.00169 0.00049 0.00374 -0.00329 -0.00120 0.00022 -0.00198 0.00051 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 16 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|16 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10434 0.88496 0.18298 0.23279 0.22285 0.73906 0.45865 0.55217 0.53282 0.49319 0.15473 0.34200 0.30360 0.16667 -0.01089 0.00535 -0.00872 0.00947 0.01532 0.00827 0.01625 0.00923 1.10437 0.88470 0.20258 0.20312 0.23523 0.75312 0.47245 0.49726 0.52521 0.47380 0.08152 0.34306 0.25102 0.22386 -0.00191 0.00427 -0.00786 0.01579 0.01995 0.00852 0.01230 0.01517 0.26841 0.47534 0.01858 -0.01219 0.00343 0.00838 0.01432 1.10462 0.88456 0.25625 0.17148 0.19211 0.77483 0.57310 0.43492 0.45939 0.45744 0.21192 0.28133 0.14973 0.14764 -0.02577 -0.05633 -0.07639 0.01513 0.02453 0.01147 0.00962 0.01535 1.09531 0.89605 0.25777 0.27758 0.26208 0.85758 0.59646 0.63101 0.59943 0.60938 0.32545 0.49006 0.33948 -0.21911 -0.02267 -0.04182 -0.02973 0.01083 0.00993 0.00642 0.00757 0.00716 1.09526 0.89594 0.25761 0.27820 0.26944 0.85411 0.59034 0.63497 0.61506 0.62452 0.28063 0.50269 0.38579 -0.16177 -0.04124 -0.00929 0.04041 0.00742 0.00883 0.00422 0.00613 0.00734 1.13251 0.85525 0.15697 0.16642 0.11346 0.61958 0.39223 0.41929 0.34431 0.25924 0.09936 0.22184 0.08641 0.08592 0.06462 0.14011 0.05115 0.03992 0.02760 0.03335 0.03328 0.02078 0.26062 0.37927 -0.04943 0.02510 0.01123 0.01227 0.01752 0.26570 0.53071 0.14749 -0.07826 0.00228 0.00806 0.00169 0.27030 0.47268 0.01819 -0.00720 0.00322 0.00694 0.01180 0.27061 0.48140 0.04041 0.01823 0.00909 0.00623 0.00710 0.27045 0.47373 0.01316 -0.01164 0.00360 0.01348 0.00484 1.10438 0.88479 0.22677 0.19593 0.21753 0.76183 0.50276 0.47871 0.49214 0.41640 0.11001 0.26623 0.12461 0.01437 0.02821 0.01794 0.02914 0.02421 0.02636 0.01536 0.01638 0.01985 0.26676 0.47860 0.00231 -0.05516 0.00994 0.00735 0.00884 0.77751 1.18746 0.89391 1.08949 0.98712 1.04113 -0.06004 -0.04935 -0.07422 -0.04023 1.54232 1.54182 1.54676 0.42826 0.42921 0.41998 0.37935 0.38409 0.33453 1.02498 1.04272 0.88533 0.56619 0.57526 0.32468 0.00573 0.00372 0.00267 0.00065 0.00036 0.77751 1.18746 0.89394 1.08949 0.98491 1.04917 -0.07343 -0.05551 -0.06213 -0.06652 1.54267 1.54406 1.54419 0.42764 0.42505 0.42478 0.37508 0.36128 0.36045 1.01710 0.97379 0.96720 0.57531 0.46104 0.46592 0.00176 0.00230 0.00418 0.00211 0.00217 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H C N N B H H H H H C H Cl Cl -0.415089 -0.317514 0.223735 -0.016924 0.033760 -0.146606 -0.363580 0.343428 0.122330 0.224075 0.166937 0.232380 0.026097 0.281350 -0.191390 -0.202987 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 38 39 40 41 42 43 44 45 46 47 O O O O O V V V V V -0.373054 -0.364859 -0.348546 -0.344508 -0.332229 0.024982 0.028003 0.043581 0.054127 0.061952 1.994206 2.272113 2.265606 1.979886 1.751331 1.423838 0.161351 0.166466 0.352655 0.564444 1.208285051618D+03 14.8144 -0.5388 1.8116 14.9345 -57.5606 -70.3865 -65.8053 4.1868 0.6855 3.4045 7.0235 -5.8024 -1.2212 4.1868 0.6855 3.4045 131.3806 -45.8996 -4.4250 11.7094 -19.2794 -7.7682 34.3179 -10.9132 -5.5344 12.0390 -1623.9454 -225.7134 -578.5899 109.8573 14.3865 88.7283 -83.6586 31.7983 -69.3506 -351.8575 -404.7019 -133.0204 -17.6007 10.7556 44.3874 0 -1211.4894339 2.373E-9 2.023E-5 5.2218196,-4.3139091,-0.9079105,3.1128061,0.5096631,2.5311848 C01 [X(C4H7B1Cl2N2)] 5.828441 -0.2119856 0.7127409 -0.000001164 0.000002164 -0.000001425 0.000008404 0.000021331 0.000016194 -0.000012109 -0.000009808 0.000005089 -0.000039947 -0.000007042 0.000019507 0.000014134 -0.000000568 -0.000008662 0.000055809 0.000038393 0.000067172 -0.000015582 -0.000025521 -0.000022260 0.000017361 -0.000025930 -0.000048870 -0.000004129 0.000011397 0.000010731 -0.000001957 -0.000002657 -0.000008728 -0.000002005 0.000002468 -0.000008187 -0.000002308 0.000002539 -0.000005099 -0.000020539 0.000001298 -0.000024616 0.000004299 0.000013824 -0.000005783 -0.000004021 -0.000016271 -0.000003905 0.000003752 -0.000005616 0.000018841 157.77320000000003 AuxInfo=1/0/N:1,2,13,4,7,15,16,6,5/E:(6,7)/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHC3HClCl/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;/rC:3.6941,-.2506,-.7451;1.1734,-.3749,-.6657;1.1002,-.8167,-1.6446;.1934,-.0283,.2187;2.397,-.0439,-.1145;.877,.5069,1.2922;-1.4042,-.2068,.2018;.4083,.899,2.0989;-1.7395,-1.3035,.5584;3.7141,.2634,-1.7051;4.4725,.1545,-.1014;3.8622,-1.3168,-.892;2.1893,.4959,1.0804;2.9493,.8643,1.7478;-2.0386,.1006,-1.5428;-2.1312,1.0565,1.4301; Gaussian 16 GINC-IRENE6039 PENASFRA cl_nmeimidazole_h2 AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.77320000000003 AuxInfo=1/0/N:1,2,13,4,7,15,16,6,5/E:(6,7)/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHC3HClCl/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s5s6;s13;s7;s7;/rC:3.6941,-.2506,-.7451;1.1734,-.3749,-.6657;1.1002,-.8167,-1.6446;.1934,-.0283,.2187;2.397,-.0439,-.1145;.877,.5069,1.2922;-1.4042,-.2068,.2018;.4083,.899,2.0989;-1.7395,-1.3035,.5584;3.7141,.2634,-1.7051;4.4725,.1545,-.1014;3.8622,-1.3168,-.892;2.1893,.4959,1.0804;2.9493,.8643,1.7478;-2.0386,.1006,-1.5428;-2.1312,1.0565,1.4301; cl_nmeimidazole_h2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 13 5 10 11 12 3 4 5 6 7 13 13 9 15 16 9 14 1.457 1.0892 1.0883 1.0893 1.0765 1.3648 1.3822 1.3807 1.6076 1.3275 1.3294 1.201 1.8816 1.9061 3.4406 1.0765 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 4 4 9 9 15 7 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 7 7 7 9 13 13 13 10 11 12 11 12 12 4 5 5 6 7 7 2 13 13 13 9 15 16 15 16 16 8 6 14 14 109.3254 109.1488 109.548 109.4233 109.8845 109.4947 130.1376 121.4052 108.4511 104.2851 132.7353 122.9031 125.5613 125.9093 108.5291 111.1989 112.0627 109.0653 107.3783 109.2945 107.9035 111.138 51.253 107.535 125.928 126.5347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 7 2 2 2 6 6 6 1 1 2 2 4 4 4 15 16 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 13 13 13 13 13 13 9 9 9 2 13 2 13 2 13 6 7 6 7 1 13 1 13 13 13 9 15 16 9 15 16 6 14 6 14 5 14 8 8 8 57.3079 -122.4698 176.9654 -2.8123 -63.1561 117.0662 -179.2039 4.011 -0.1123 -176.8974 -0.6858 179.1243 -179.8721 -0.062 0.2542 177.442 82.0679 -39.0831 -159.6108 -94.2207 144.6283 24.1005 -179.9723 0.5537 0.2184 -179.2555 -0.2993 179.1706 50.3684 171.3872 -67.6409 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00123 0.00826 0.00953 0.01409 0.01847 0.02103 0.04101 0.04563 0.05070 0.05980 0.06124 0.06228 0.08879 0.10478 0.11296 0.11865 0.13499 0.14291 0.14476 0.15065 0.17332 0.18018 0.19082 0.20028 0.22565 0.23283 0.25937 0.31684 0.34762 0.34970 0.35423 0.37584 0.38237 0.38361 0.42662 0.45031 0.49090 0.54801 0.62821 1.35122 8.53442 Angle between quadratic step and forces= 86.99 degrees. 1 2 3 0.00135110 0.00000167 0.00000000 0.00000161 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.75326 2.05821 2.05655 2.05857 2.03437 2.57906 2.61197 2.60918 3.03797 2.50863 2.51213 2.26962 3.55570 3.60201 6.50172 2.03437 1.90809 1.90501 1.91197 1.90980 1.91785 1.91104 2.27133 2.11892 1.89283 1.82012 2.31667 2.14506 2.19146 2.19753 1.89419 1.94079 1.95586 1.90355 1.87411 1.90755 1.88327 1.93972 0.89453 1.87684 2.19786 2.20845 1.00021 -2.13750 3.08863 -0.04908 -1.10228 2.04319 -3.12770 0.07000 -0.00196 -3.08744 -0.01197 3.12631 -3.13936 -0.00108 0.00444 3.09695 1.43236 -0.68213 -2.78573 -1.64446 2.52424 0.42063 -3.14111 0.00966 0.00381 -3.12860 -0.00522 3.12712 0.87909 2.99127 -1.18056 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00007 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00002 0.00006 0.00003 -0.00007 -0.00002 -0.00002 0.00002 -0.00009 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00012 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00009 0.00010 -0.00000 -0.00004 -0.00007 0.00007 0.00006 0.00232 0.00001 0.00014 -0.00001 -0.00012 0.00010 -0.00004 -0.00008 -0.00013 0.00005 0.00008 -0.00008 -0.00032 0.00042 0.00003 0.00002 -0.00005 0.00001 0.00021 -0.00006 -0.00010 -0.00008 -0.00010 0.00014 -0.00068 0.00004 -0.00001 -0.00003 0.00339 0.00363 0.00360 0.00384 0.00343 0.00367 -0.00015 -0.00054 0.00008 -0.00031 0.00029 0.00008 0.00008 -0.00012 -0.00001 0.00030 -0.00084 -0.00083 -0.00090 -0.00126 -0.00126 -0.00133 -0.00009 -0.00004 0.00011 0.00017 -0.00006 -0.00012 -0.00004 -0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00009 0.00010 -0.00000 -0.00004 -0.00007 0.00007 0.00006 0.00232 0.00001 0.00014 -0.00001 -0.00012 0.00010 -0.00004 -0.00008 -0.00013 0.00005 0.00008 -0.00008 -0.00032 0.00042 0.00003 0.00002 -0.00005 0.00001 0.00021 -0.00006 -0.00010 -0.00008 -0.00010 0.00014 -0.00068 0.00004 -0.00001 -0.00003 0.00339 0.00363 0.00360 0.00384 0.00343 0.00367 -0.00015 -0.00054 0.00008 -0.00031 0.00029 0.00008 0.00008 -0.00012 -0.00001 0.00030 -0.00084 -0.00083 -0.00090 -0.00126 -0.00126 -0.00133 -0.00009 -0.00004 0.00011 0.00017 -0.00006 -0.00012 -0.00004 -0.00003 0.00003 2.75325 2.05823 2.05654 2.05855 2.03437 2.57907 2.61194 2.60927 3.03807 2.50863 2.51208 2.26954 3.55577 3.60207 6.50405 2.03439 1.90823 1.90500 1.91185 1.90990 1.91780 1.91097 2.27120 2.11897 1.89291 1.82004 2.31635 2.14548 2.19149 2.19755 1.89414 1.94079 1.95607 1.90349 1.87400 1.90747 1.88317 1.93986 0.89386 1.87688 2.19785 2.20841 1.00360 -2.13387 3.09223 -0.04525 -1.09885 2.04686 -3.12785 0.06947 -0.00188 -3.08775 -0.01168 3.12639 -3.13928 -0.00120 0.00442 3.09725 1.43152 -0.68296 -2.78664 -1.64573 2.52298 0.41930 -3.14120 0.00963 0.00392 -3.12843 -0.00528 3.12700 0.87906 2.99124 -1.18053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000027 0.005464 0.001351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.732928e-08 0.000000 2.524987 0.000000 2.803213 1.076541 0.000000 3.637734 1.364782 2.217159 0.000000 1.456963 1.382196 2.149454 2.228714 0.000000 3.558163 2.167704 3.229113 1.380718 2.143098 0.000000 5.185668 2.724870 3.170709 1.607625 3.817825 2.627240 0.000000 4.495073 3.138642 4.175710 2.107488 3.121383 1.011946 2.847349 0.000000 5.686047 3.293262 3.626852 2.340391 4.376036 3.265274 1.201029 3.440565 0.000000 1.089158 2.818367 2.828973 4.022666 2.087892 4.134364 5.482243 5.079641 6.109063 0.000000 1.088280 3.388618 3.833717 4.294973 2.085020 3.872238 5.895623 4.681112 6.414795 1.777345 0.000000 1.089346 2.857950 2.906025 4.043989 2.090817 4.124127 5.492129 5.077825 5.786381 1.783266 1.778282 0.000000 2.480680 2.199760 3.214767 2.236296 1.327509 1.329360 3.765507 2.090852 4.352626 3.184045 2.593475 3.158259 0.000000 2.830565 3.242631 4.213565 3.275759 2.144377 2.151756 4.742492 2.565368 5.300874 3.587307 2.498676 3.543911 1.076544 0.000000 5.798549 3.363381 3.271682 2.846224 4.662093 4.086924 1.881594 4.459474 2.544855 5.757320 6.668948 6.103404 4.991208 6.024194 0.000000 6.354041 4.166738 4.837877 2.836930 4.909315 3.061082 1.906102 2.630884 2.546216 6.680323 6.838722 6.851681 4.370745 5.094120 3.124152 0.000000 1.9934469 0.6841728 0.5230542 1 -1211.48943394 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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=1355450354. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.82D-14 1.96D-09 XBig12= 4.62D+01 1.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.82D-14 1.96D-09 XBig12= 4.95D+00 2.91D-01. 48 vectors produced by pass 2 Test12= 1.82D-14 1.96D-09 XBig12= 1.16D-01 4.99D-02. 48 vectors produced by pass 3 Test12= 1.82D-14 1.96D-09 XBig12= 1.35D-03 5.94D-03. 48 vectors produced by pass 4 Test12= 1.82D-14 1.96D-09 XBig12= 1.12D-05 4.56D-04. 48 vectors produced by pass 5 Test12= 1.82D-14 1.96D-09 XBig12= 1.21D-07 4.11D-05. 47 vectors produced by pass 6 Test12= 1.82D-14 1.96D-09 XBig12= 1.01D-09 3.93D-06. 19 vectors produced by pass 7 Test12= 1.82D-14 1.96D-09 XBig12= 6.99D-12 3.06D-07. 3 vectors produced by pass 8 Test12= 1.82D-14 1.96D-09 XBig12= 4.66D-14 2.63D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 357 with 51 vectors. Isotropic polarizability for W= 0.000000 110.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 38 39 40 41 42 43 44 45 46 47 O O O O O V V V V V -0.373054 -0.364859 -0.348546 -0.344508 -0.332229 0.024982 0.028003 0.043581 0.054127 0.061952 1.994206 2.272113 2.265606 1.979885 1.751331 1.423838 0.161351 0.166466 0.352655 0.564444 1.208285051635D+03 PT7348.800S Tue Jun 6 16:23:49 2023 -10.36208 -10.34369 -10.33273 -9.53553 -9.53046 -7.28172 -7.27690 -7.27660 -7.27604 -7.27130 -7.27090 -6.86947 -1.20036 -1.07201 -0.91286 -0.89179 -0.87285 -0.85919 -0.76273 -0.73773 -0.70263 -0.61682 -0.60982 -0.58460 -0.58224 -0.54953 -0.54395 -0.53023 -0.46401 -0.44898 -0.43138 -0.42286 -0.37305 -0.36486 -0.34855 -0.34451 -0.33223 0.02498 0.02800 0.04358 0.05413 0.06195 0.07295 0.07545 0.08201 0.08584 0.08994 0.10132 0.10455 0.11266 0.11960 0.13632 0.14023 0.14331 0.14630 0.15276 0.15449 0.16180 0.16507 0.17289 0.17602 0.18128 0.18386 0.19380 0.19602 0.20132 0.20609 0.20677 0.21231 0.21504 0.22364 0.22898 0.23135 0.23867 0.25112 0.25340 0.25909 0.26909 0.27054 0.28133 0.29075 0.29595 0.30593 0.31075 0.31804 0.32925 0.33292 0.33819 0.34358 0.35698 0.36354 0.37132 0.38125 0.40653 0.43566 0.46866 0.47223 0.48568 0.49657 0.50299 0.51199 0.53508 0.56236 0.57107 0.58768 0.59584 0.61803 0.62117 0.62422 0.63877 0.64217 0.66204 0.66729 0.67165 0.68554 0.69507 0.69940 0.70937 0.72282 0.73455 0.77222 0.77906 0.78900 0.79912 0.81117 0.84666 0.85920 0.90268 0.90762 0.92273 0.93359 0.96437 0.97566 0.98776 0.99686 1.00030 1.02070 1.03187 1.03969 1.04830 1.05101 1.06627 1.07375 1.08548 1.11063 1.12417 1.14814 1.18404 1.20114 1.21163 1.23177 1.24887 1.26432 1.32234 1.33795 1.36523 1.38147 1.41655 1.45602 1.47837 1.49431 1.52153 1.53706 1.57942 1.60786 1.62056 1.66198 1.68478 1.69404 1.70490 1.71307 1.72183 1.77044 1.78478 1.85167 1.86708 1.88028 1.89469 1.91865 1.94888 1.97168 2.00894 2.07167 2.08285 2.12249 2.13880 2.16830 2.22059 2.23334 2.27589 2.29178 2.31174 2.36142 2.41677 2.43217 2.43956 2.47542 2.49570 2.49961 2.51401 2.53335 2.54714 2.56241 2.58039 2.58660 2.62644 2.66679 2.70833 2.72254 2.74915 2.77911 2.79398 2.80945 2.84235 2.87192 2.89339 2.92710 2.94645 2.97180 2.97982 3.00874 3.05819 3.06917 3.09332 3.21149 3.38353 3.51158 3.63380 3.71276 3.71477 3.80468 3.82188 3.86480 3.95300 3.97491 4.01037 4.09265 4.80705 4.94390 5.03832 5.35340 9.89388 9.94374 14.65827 23.83641 24.02272 24.03685 24.26642 26.06887 26.15921 26.21229 26.26356 26.50431 26.65575 35.59274 35.76305 215.96927 216.03350 38 39 40 41 42 43 44 45 46 47 O|O|O|O|O|V|V|V|V|V -0.37305 -0.36486 -0.34855 -0.34451 -0.33223 0.02498 0.02800 0.04358 0.05413 0.06195 0.00114 -0.00105 0.00044 0.00067 -0.00056 -0.00171 -0.01982 -0.01596 0.00511 0.00230 0.00186 -0.00170 0.00069 0.00111 -0.00093 -0.00276 -0.03196 -0.02597 0.00835 0.00384 0.00833 -0.00633 0.00313 0.00481 -0.00448 0.00194 0.02559 -0.00450 -0.00819 -0.00814 -0.00308 -0.00541 0.00203 0.00496 0.00293 -0.01316 -0.00026 -0.00793 -0.02781 0.01935 -0.00047 0.00479 -0.00216 -0.00202 -0.00068 0.00469 -0.00389 -0.01541 -0.01530 -0.03670 -0.00549 0.00522 -0.00152 -0.00394 0.00335 0.00747 0.08426 0.07203 -0.02257 -0.01178 0.01336 -0.00923 0.00494 0.00835 -0.00809 0.00488 0.04729 -0.00485 -0.01988 -0.01917 -0.00434 -0.00754 0.00293 0.00682 0.00403 -0.03685 -0.00054 -0.01386 -0.05065 0.03951 -0.00085 0.00688 -0.00287 -0.00342 -0.00044 0.01498 -0.00886 -0.02762 -0.02572 -0.06902 -0.00905 -0.00706 -0.00873 -0.00458 0.00658 0.04493 0.54452 0.45128 -0.14452 -0.04542 0.01293 -0.00410 0.00728 0.00944 -0.00477 -0.01311 -0.05255 -0.16741 0.06625 0.03875 0.00160 -0.00642 -0.00442 -0.00619 -0.00407 0.02963 0.02405 0.00022 -0.05778 0.02048 -0.00515 0.00393 0.00091 0.00476 0.00445 -0.01568 0.06516 0.02512 -0.04512 -0.06447 0.03629 -0.05063 0.08857 -0.05948 -0.02382 0.51869 6.35797 5.29228 -0.90708 -0.08952 -0.01092 0.00068 -0.02532 0.02042 0.01532 -0.06441 -0.34573 -0.27686 -0.70353 -0.66106 0.01920 -0.00238 -0.00472 -0.00781 0.00615 -0.10912 0.06727 -0.03153 -0.95284 0.67630 0.00395 -0.00916 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-0.00120 0.00022 -0.00198 0.00051 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 16 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|16 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10434 0.88496 0.18298 0.23279 0.22285 0.73906 0.45865 0.55217 0.53282 0.49319 0.15473 0.34200 0.30360 0.16667 -0.01089 0.00535 -0.00872 0.00947 0.01532 0.00827 0.01625 0.00923 1.10437 0.88470 0.20258 0.20312 0.23523 0.75312 0.47245 0.49726 0.52521 0.47380 0.08152 0.34306 0.25102 0.22386 -0.00191 0.00427 -0.00786 0.01579 0.01995 0.00852 0.01230 0.01517 0.26841 0.47534 0.01858 -0.01219 0.00343 0.00838 0.01432 1.10462 0.88456 0.25625 0.17148 0.19211 0.77483 0.57310 0.43492 0.45939 0.45744 0.21192 0.28133 0.14974 0.14764 -0.02577 -0.05633 -0.07639 0.01513 0.02453 0.01147 0.00962 0.01535 1.09531 0.89605 0.25777 0.27758 0.26208 0.85758 0.59646 0.63101 0.59943 0.60938 0.32545 0.49006 0.33948 -0.21911 -0.02267 -0.04182 -0.02973 0.01083 0.00993 0.00642 0.00757 0.00716 1.09526 0.89594 0.25761 0.27820 0.26944 0.85411 0.59034 0.63497 0.61506 0.62452 0.28063 0.50269 0.38579 -0.16177 -0.04124 -0.00929 0.04041 0.00742 0.00883 0.00422 0.00613 0.00734 1.13251 0.85525 0.15697 0.16642 0.11346 0.61958 0.39223 0.41929 0.34431 0.25924 0.09936 0.22184 0.08641 0.08592 0.06462 0.14011 0.05115 0.03992 0.02760 0.03335 0.03328 0.02078 0.26062 0.37927 -0.04943 0.02510 0.01123 0.01227 0.01752 0.26570 0.53071 0.14749 -0.07826 0.00228 0.00806 0.00169 0.27030 0.47268 0.01819 -0.00720 0.00322 0.00694 0.01180 0.27061 0.48140 0.04041 0.01823 0.00909 0.00623 0.00710 0.27045 0.47373 0.01316 -0.01164 0.00360 0.01348 0.00484 1.10438 0.88479 0.22677 0.19593 0.21753 0.76183 0.50276 0.47871 0.49214 0.41640 0.11001 0.26623 0.12461 0.01437 0.02821 0.01794 0.02914 0.02421 0.02636 0.01536 0.01638 0.01985 0.26676 0.47860 0.00231 -0.05516 0.00994 0.00735 0.00884 0.77751 1.18746 0.89391 1.08949 0.98712 1.04113 -0.06004 -0.04935 -0.07422 -0.04023 1.54232 1.54182 1.54676 0.42826 0.42921 0.41998 0.37935 0.38409 0.33453 1.02498 1.04272 0.88533 0.56619 0.57526 0.32468 0.00573 0.00372 0.00267 0.00065 0.00036 0.77751 1.18746 0.89394 1.08949 0.98491 1.04917 -0.07343 -0.05551 -0.06213 -0.06652 1.54267 1.54406 1.54419 0.42764 0.42505 0.42478 0.37508 0.36128 0.36045 1.01710 0.97379 0.96720 0.57531 0.46104 0.46592 0.00176 0.00230 0.00418 0.00211 0.00217 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H C N N B H H H H H C H Cl Cl -0.415089 -0.317514 0.223735 -0.016924 0.033760 -0.146606 -0.363580 0.343428 0.122330 0.224075 0.166937 0.232380 0.026097 0.281350 -0.191390 -0.202987 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 13 15 16 C C C N N B C Cl Cl 0.208302 -0.093779 -0.016924 0.033760 0.196822 -0.241250 0.307447 -0.191390 -0.202987 -0.00000 131.674 -2.706 85.878 -1.337 14.149 115.131 111.340 -1.284 86.604 -0.503 13.642 113.675 -19.8467 -0.0024 0.0004 0.0018 8.3025 12.9396 28.7135 75.4065 103.7826 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 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 22.8420 74.7897 103.7405 122.2175 196.5892 247.2442 274.3601 327.3312 404.4942 565.7832 632.3601 639.7424 675.7432 698.3994 741.5529 744.0458 810.9598 839.2631 999.0687 1030.2924 1060.3450 1064.3160 1104.8244 1157.3311 1172.7249 1184.8826 1258.2559 1373.3203 1429.6866 1464.2160 1466.1136 1487.2758 1518.3635 1604.2704 1656.0180 2537.9721 3083.3390 3171.7442 3185.5206 3301.4760 3308.2706 3630.9349 4.7822 1.1119 4.4571 5.7261 9.2252 5.3897 5.5290 8.0701 3.2145 5.6393 2.7501 5.0447 5.6949 3.1226 1.4099 2.5213 1.6004 1.4129 2.4076 1.1652 1.7138 2.7869 1.5456 1.3337 1.2292 1.7052 1.8839 4.5504 2.7608 3.1548 1.2251 1.0371 1.1742 5.5889 4.1477 1.0889 1.0325 1.1070 1.1065 1.1000 1.1036 1.0832 0.0015 0.0037 0.0283 0.0504 0.2101 0.1941 0.2452 0.5095 0.3099 1.0636 0.6479 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