Gaussian 16 GINC-IRENE5714 PENASFRA cl_quinoline AS64L-G16RevC.02 5-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 203.82 0 1 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,20,21,16;18/E:(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2;/rA:21nC3C3C3C3C3C3HC3HHC3C3HHHN2B4H0HClCl/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;;s17;s17;s17;/rC:-1.0589,1.7427,-.0059;-.9209,.3751,-.0296;.4031,-.1408,-.027;1.5378,.7022,.0151;1.3359,2.1032,.0505;.0625,2.6055,.036;-2.0513,2.1819,-.015;2.8089,.0835,.021;2.1966,2.7623,.0879;-.0951,3.6778,.059;2.9064,-1.2831,-.0212;1.7254,-2.048,-.0791;3.7004,.7009,.0575;3.8668,-1.7819,-.0181;1.7631,-3.1312,-.1298;.5371,-1.4941,-.079;-2.1696,-.6216,-.0288;-.8582,-1.9072,-.249;-1.7316,-1.974,-.3882;-2.9413,-.9625,1.6401;-3.4272,-.3732,-1.3903; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_quinoline.log nprocshared=128 mem=30GB chk=cl_quinoline.chk # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosym 1/6=300,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=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_quinoline Add virtual bond connecting atoms H19 and H18 Dist= 1.68D+00. Add virtual bond connecting atoms H18 and N16 Dist= 2.77D+00. Add virtual bond connecting atoms H19 and B17 Dist= 2.77D+00. The following ModRedundant input section has been read: B 17 19 F B 18 19 F B 16 18 F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 18 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 20 21 19 1.3747 1.4155 1.0852 1.4209 1.5977 1.4142 1.361 1.4158 1.4138 1.369 1.0847 1.084 1.3707 1.085 1.4082 1.0822 1.0851 1.3111 1.465 1.4663 1.87 1.87 0.887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|Frozen|estimate D2E/DX2|estimate D2E/DX2|Frozen 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 2 19 19 20 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 17 17 17 19 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 18 19 20 21 20 21 21 18 121.8274 119.6192 118.5528 117.0445 122.8271 120.1156 122.0897 116.9194 120.9885 118.4354 117.4307 124.1338 119.6981 119.2724 121.0296 120.8993 119.2347 119.8659 120.0091 119.3325 120.6583 118.8923 121.5029 119.6034 121.0018 122.049 116.9488 120.6221 101.0107 138.082 109.9836 115.8965 116.2545 100.0154 98.3314 113.3574 100.7327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 16 16 18 18 19 19 1 1 -1 -2 168.1293 estimate D2E/DX2|estimate D2E/DX2 177.0058 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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 15 3 12 2 20 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 12 16 16 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 19 19 19 19 19 3 17 3 17 5 10 5 10 4 16 4 16 19 20 21 19 20 21 5 8 5 8 12 18 12 18 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 18 3 18 17 17 18 18 18 -0.7531 177.9468 179.5051 -1.795 0.1878 -179.6699 179.9323 0.0746 0.7829 -178.6596 -177.9541 2.6034 166.0676 -81.4587 55.5018 -15.2711 97.2026 -125.8368 -0.2423 179.668 179.1778 -0.9119 -179.9422 5.1363 0.6088 -174.3128 -0.3517 179.703 179.7446 -0.2007 0.3807 -179.725 -179.7147 0.1797 0.3877 -179.7555 -179.668 0.1889 0.4201 179.9787 -179.4728 0.0858 179.0087 -0.7692 -0.5585 179.6636 0.2492 172.776 -179.5372 -7.0104 -13.5436 175.0938 17.5927 -104.8285 139.5288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00831 0.01294 0.01531 0.01915 0.01973 0.02007 0.02081 0.02126 0.02159 0.02188 0.02210 0.02240 0.02301 0.02315 0.02470 0.05415 0.06652 0.08302 0.12561 0.14899 0.15999 0.16001 0.16007 0.16014 0.16039 0.16106 0.17498 0.19840 0.21345 0.21638 0.22171 0.22485 0.23522 0.24125 0.24949 0.26555 0.35365 0.35388 0.35395 0.35425 0.35434 0.35539 0.35745 0.39259 0.41445 0.42169 0.42721 0.44325 0.47049 0.49705 0.50114 0.51760 0.62358 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -2.43375160e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 2.59742 2.67316 2.05067 2.68742 3.00467 2.67117 2.56684 2.67506 2.67161 2.58722 2.04951 2.04824 2.59097 2.05020 2.66003 2.04488 2.04978 2.47781 2.76851 2.77089 3.46930 3.45769 1.67610 2.12564 2.08581 2.07173 2.04269 2.15212 2.08764 2.13052 2.04175 2.11087 2.06766 2.04760 2.16792 2.08810 2.08234 2.11275 2.11170 2.07907 2.09241 2.09606 2.08198 2.10515 2.07560 2.12056 2.08700 2.11535 2.12520 2.04262 2.11088 1.75244 2.41521 1.93151 1.99697 2.01951 1.75831 1.72185 1.99343 1.72313 2.96662 3.08327 -0.01009 3.08993 3.13455 -0.04862 0.00087 -3.13699 3.13945 0.00158 0.01145 -3.12018 -3.09018 0.06138 2.88660 -1.42508 0.94740 -0.29759 1.67391 -2.23679 -0.00356 3.13598 3.12767 -0.01597 -3.14034 0.08675 0.01110 -3.04500 -0.00602 3.13641 3.13777 -0.00299 0.00590 -3.13729 -3.13787 0.00213 0.00748 -3.13787 -3.13496 0.00287 0.00850 -3.14106 -3.13148 0.00215 3.12327 -0.01418 -0.01051 3.13522 0.00429 3.01909 -3.13333 -0.11853 -0.24999 3.03969 0.33019 -1.78896 2.45535 0.00001 0.00014 0.00000 -0.00054 0.00027 -0.00027 -0.00082 -0.00001 0.00004 0.00013 -0.00000 -0.00000 0.00017 0.00000 0.00011 -0.00000 0.00000 -0.00003 -0.00622 -0.01198 0.00000 0.00001 0.00639 -0.00009 0.00005 0.00004 -0.00015 0.00039 -0.00023 0.00048 -0.00086 0.00037 -0.00019 -0.00019 0.00038 -0.00010 0.00005 0.00005 0.00004 -0.00002 -0.00002 -0.00008 0.00004 0.00004 0.00001 -0.00000 -0.00000 0.00010 -0.00021 0.00011 0.00010 -0.00103 0.00094 0.00094 -0.00018 -0.00015 -0.00017 -0.00044 0.00007 0.00123 -0.00003 0.00016 0.00011 0.00019 0.00003 0.00011 0.00002 -0.00004 0.00010 0.00004 -0.00019 -0.00017 -0.00028 -0.00026 -0.00027 0.00002 -0.00025 -0.00020 0.00010 -0.00017 0.00015 0.00015 0.00012 0.00012 -0.00019 -0.00036 -0.00017 -0.00034 -0.00001 -0.00003 -0.00001 -0.00003 -0.00000 -0.00002 -0.00000 -0.00002 -0.00007 -0.00001 -0.00006 0.00001 -0.00007 -0.00001 -0.00005 0.00001 0.00010 0.00002 0.00004 -0.00004 0.00010 0.00019 0.00003 0.00012 -0.00023 -0.00022 -0.00001 -0.00013 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -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 0.00001 -0.00003 -0.00006 -0.00001 -0.00003 0.00006 0.00000 0.00005 0.00004 -0.00010 -0.00007 0.00000 0.00004 -0.00001 0.00003 0.00002 0.00001 0.00004 0.00003 -0.00004 -0.00002 -0.00007 -0.00006 -0.00023 -0.00021 -0.00018 -0.00019 -0.00017 -0.00014 0.00004 0.00006 0.00003 0.00004 -0.00006 0.00016 -0.00005 0.00017 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00004 0.00001 0.00002 -0.00030 -0.00001 -0.00033 -0.00027 0.00007 0.00031 0.00032 0.00025 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00003 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00005 0.00000 -0.00003 0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00004 0.00005 -0.00007 -0.00006 0.00003 0.00006 0.00004 0.00002 -0.00010 -0.00021 0.00003 0.00008 0.00002 0.00006 0.00001 -0.00001 0.00003 0.00001 -0.00006 -0.00005 -0.00010 -0.00010 0.00009 0.00011 0.00002 0.00013 0.00016 0.00007 0.00005 0.00006 0.00004 0.00005 -0.00006 -0.00006 -0.00005 -0.00005 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00003 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00006 0.00002 0.00005 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00005 0.00016 0.00005 0.00010 0.00004 -0.00001 0.00000 0.00000 -0.00003 0.00004 0.00000 0.00003 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00005 -0.00000 -0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00006 -0.00007 -0.00001 -0.00008 -0.00010 0.00008 0.00006 0.00009 0.00006 -0.00020 -0.00029 0.00004 0.00012 0.00001 0.00009 0.00003 0.00001 0.00006 0.00004 -0.00010 -0.00007 -0.00018 -0.00015 -0.00015 -0.00010 -0.00016 -0.00006 -0.00002 -0.00007 0.00009 0.00011 0.00007 0.00009 -0.00012 0.00010 -0.00009 0.00012 -0.00002 -0.00002 -0.00004 -0.00005 -0.00002 -0.00003 -0.00000 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00009 0.00003 0.00009 0.00002 0.00004 -0.00028 -0.00003 -0.00034 -0.00022 0.00023 0.00036 0.00042 0.00028 2.59741 2.67316 2.05067 2.68740 3.00471 2.67117 2.56687 2.67506 2.67160 2.58723 2.04951 2.04824 2.59098 2.05020 2.66001 2.04488 2.04978 2.47783 2.76851 2.77089 3.46931 3.45773 1.67610 2.12562 2.08584 2.07172 2.04272 2.15213 2.08760 2.13051 2.04175 2.11088 2.06765 2.04760 2.16793 2.08810 2.08233 2.11276 2.11170 2.07907 2.09241 2.09606 2.08198 2.10514 2.07560 2.12055 2.08700 2.11535 2.12521 2.04262 2.11087 1.75250 2.41514 1.93150 1.99689 2.01941 1.75839 1.72192 1.99352 1.72319 2.96642 3.08298 -0.01005 3.09005 3.13455 -0.04853 0.00090 -3.13699 3.13951 0.00162 0.01135 -3.12025 -3.09036 0.06123 2.88645 -1.42519 0.94724 -0.29765 1.67390 -2.23686 -0.00347 3.13610 3.12774 -0.01588 -3.14046 0.08685 0.01101 -3.04487 -0.00604 3.13638 3.13773 -0.00304 0.00587 -3.13732 -3.13787 0.00213 0.00744 -3.13788 -3.13500 0.00286 0.00847 -3.14108 -3.13151 0.00213 3.12337 -0.01415 -0.01042 3.13524 0.00433 3.01882 -3.13336 -0.11887 -0.25021 3.03992 0.33055 -1.78854 2.45563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.000461 0.000107 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.001463e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 18 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 20 21 19 1.3745 1.4146 1.0852 1.4221 1.59 1.4135 1.3583 1.4156 1.4138 1.3691 1.0846 1.0839 1.3711 1.0849 1.4076 1.0821 1.0847 1.3112 1.465 1.4663 1.8359 1.8297 0.887 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0062|-DE/DX = -0.012|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0064 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 2 19 19 20 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 17 17 17 19 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 18 19 20 21 20 21 21 18 121.7902 119.508 118.7016 117.0372 123.3076 119.6128 122.0699 116.9834 120.9442 118.4682 117.3188 124.2129 119.6391 119.3091 121.0518 120.9913 119.1222 119.8861 120.0952 119.2884 120.6163 118.9231 121.499 119.5764 121.2008 121.7653 117.0335 120.9446 100.4074 138.3815 110.6672 114.4182 115.7094 100.7439 98.655 114.2149 98.728 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.001|-DE/DX = 0.0009|-DE/DX = 0.0009|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0012 A38 16 18 19 1 -1 169.9747 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 15 3 12 2 20 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 12 16 16 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 19 19 19 19 3 17 3 17 5 10 5 10 4 16 4 16 19 20 21 19 20 21 5 8 5 8 12 18 12 18 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 18 3 18 17 17 18 18 -0.578 177.0399 179.5962 -2.7859 0.05 -179.7364 179.8772 0.0908 0.6559 -178.7729 -177.0542 3.517 165.3898 -81.6513 54.2821 -17.0508 95.9081 -128.1585 -0.2042 179.6786 179.2023 -0.9149 -179.9283 4.9702 0.6361 -174.4654 -0.3449 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-0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 17 No pseudopotential on this center. 21 17 No pseudopotential on this center. 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.82 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1S|2S|3S|4S|5PX|5PY|5PZ|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 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 1.10446 0.88466 0.23257 0.23972 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0.01094 0.00382 0.02220 0.01764 0.27183 0.48671 0.02465 -0.06367 0.01349 0.00571 0.00529 1.10449 0.88461 0.23392 0.24395 0.15478 0.76517 0.53234 0.53978 0.40232 0.45172 0.21282 0.17173 0.32948 -0.71781 0.03061 -0.06139 0.04330 0.00373 0.00581 0.01029 0.01694 0.02310 0.27115 0.49183 0.02699 -0.02792 0.01069 0.00835 0.00581 0.27185 0.49178 0.01481 -0.04823 0.00437 0.01455 0.00554 1.10436 0.88469 0.23165 0.23941 0.17238 0.75163 0.52442 0.53211 0.44346 0.47005 0.24722 0.17142 0.37461 0.38893 0.09836 0.04936 -0.00473 0.00382 0.00463 0.00810 0.01629 0.02189 1.10451 0.88461 0.23103 0.23965 0.15996 0.76553 0.50916 0.53894 0.41319 0.46609 0.07786 0.22453 0.30690 -0.15681 0.00589 0.08080 0.02040 0.00486 0.01763 0.00504 0.03333 0.02447 0.27076 0.48932 0.01145 -0.06277 0.01182 0.00763 0.00496 0.27057 0.48802 0.00747 -0.04262 0.01278 0.00633 0.00577 0.27207 0.48790 0.00950 -0.05563 0.00314 0.01532 0.00487 1.09548 0.89567 0.28622 0.26538 0.23035 0.87203 0.63704 0.59978 0.53685 0.75989 0.40115 0.32271 0.48313 -0.26663 -0.17856 -0.08470 -0.04847 0.00293 0.00507 0.00522 0.01309 0.00736 1.13289 0.85504 0.15539 0.12500 0.12872 0.64209 0.40504 0.33210 0.38418 0.31144 0.18166 0.22666 0.08299 0.16730 0.15191 0.14423 0.08722 0.04824 0.04804 0.03159 0.02512 0.03590 0.19902 0.41161 0.11528 -0.00942 0.04428 0.00316 0.00239 0.26104 0.56345 0.11247 -0.05529 0.01114 0.00506 0.00207 0.77752 1.18744 0.89433 1.08873 0.98924 1.04632 -0.04973 -0.06937 -0.07616 -0.03943 1.54239 1.54181 1.54668 0.42809 0.42918 0.42003 0.37879 0.38441 0.33604 1.02159 1.04177 0.87887 0.50662 0.55821 0.29767 0.00657 0.00492 0.00273 0.00047 0.00080 0.77752 1.18744 0.89422 1.08895 0.99005 1.04401 -0.09348 -0.04758 -0.06670 -0.05470 1.54440 1.54183 1.54465 0.42430 0.42916 0.42384 0.35891 0.38401 0.35620 0.95319 1.04264 0.94660 0.41646 0.55201 0.38946 0.00273 0.00728 0.00159 0.00233 0.00190 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C H C H H C C H H H N B H H Cl Cl -0.756730 0.996248 -1.016595 0.423133 -0.293241 -0.445480 0.255976 0.618306 0.213106 0.245331 -0.734064 0.042441 0.266834 0.251675 0.262830 0.159010 -0.702749 0.233676 0.100055 -0.076525 -0.043235 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 50 51 52 53 54 55 56 57 58 59 O O O O O V V V V V -0.385872 -0.371923 -0.353209 -0.351065 -0.325652 -0.024237 0.019776 0.034203 0.043291 0.045975 2.212705 2.416820 1.987283 1.182934 1.370386 1.409589 1.331951 0.133162 0.218913 1.150331 1.343989559153D+03 8.7237 0.4648 -0.5621 8.7541 -94.9257 -76.0215 -98.9964 -6.8441 0.7693 2.2393 -4.9445 13.9597 -9.0152 -6.8441 0.7693 2.2393 239.6959 24.5968 -8.2894 59.6153 17.7902 -1.0489 50.8197 7.2724 -5.1290 -2.3745 -2835.7904 -945.3164 -462.9780 -150.7026 -0.5836 -118.0292 39.7537 0.9450 28.7197 -597.9586 -592.1640 -280.6128 17.7822 4.8056 -32.3500 0 -1347.8086599 8.156E-9 0.003045 -3.6761265,10.3787259,-6.7025994,-5.0884484,0.571973,1.6648342 C01 [X(C9H8B1Cl2N1)] 3.4321659 0.1828628 -0.2211426 -0.000011438 -0.000008208 0.000001355 0.000016471 0.000024473 0.000005770 -0.000012999 0.000017558 0.000002670 0.000006172 0.000000142 0.000000169 0.000002755 -0.000005477 -0.000000839 0.000002588 0.000002623 -0.000000328 0.000004453 0.000007452 0.000001218 -0.000004880 0.000001176 -0.000001167 0.000004439 -0.000004329 0.000000420 0.000004396 -0.000000361 0.000000529 -0.000008390 -0.000015822 -0.000000656 0.000013240 0.000000401 -0.000008413 0.000002046 -0.000005911 -0.000000182 -0.000003835 -0.000004785 -0.000001664 -0.000003589 -0.000003617 0.000002903 -0.005889267 -0.001691090 -0.000734091 0.003713533 -0.011758305 -0.003314682 0.012112563 0.002290292 0.001818210 -0.009947815 0.011126728 0.002233334 0.000005569 0.000009578 0.000007085 -0.000006011 0.000017481 -0.000011640 203.82 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,20,21,16;18/E:(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2;/rA:21nC3C3C3C3C3C3HC3HHC3C3HHHN2B4H0HClCl/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;;s17;s17;s17;/rC:-1.0647,1.7414,-.0176;-.9263,.3742,-.0449;.3988,-.1418,-.0342;1.5322,.7013,.0164;1.3301,2.1019,.053;.0562,2.603,.0316;-2.0578,2.1786,-.0312;2.8024,.0808,.0296;2.19,2.7614,.0969;-.1031,3.6749,.0559;2.9003,-1.2861,-.013;1.7208,-2.0513,-.0801;3.694,.6976,.0722;3.8607,-1.7847,-.0034;1.7557,-3.1342,-.1324;.5348,-1.4923,-.087;-2.1601,-.6286,-.0316;-.8636,-1.8924,-.2626;-1.7336,-1.979,-.4119;-2.8609,-.9478,1.635;-3.416,-.3593,-1.3347; Gaussian 16 GINC-IRENE5714 PENASFRA cl_quinoline 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 0 0 0 0 0 203.82 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,20,21,16;18/E:(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,13.2;/rA:21nC3C3C3C3C3C3HC3HHC3C3HHHN2B4H0HClCl/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;;s17;s17;s17;/rC:-1.0647,1.7414,-.0176;-.9263,.3742,-.0449;.3988,-.1418,-.0342;1.5322,.7013,.0164;1.3301,2.1019,.053;.0562,2.603,.0316;-2.0578,2.1786,-.0312;2.8024,.0808,.0296;2.19,2.7614,.0969;-.1031,3.6749,.0559;2.9003,-1.2861,-.013;1.7208,-2.0513,-.0801;3.694,.6976,.0722;3.8607,-1.7847,-.0034;1.7557,-3.1342,-.1324;.5348,-1.4923,-.087;-2.1601,-.6286,-.0316;-.8636,-1.8924,-.2626;-1.7336,-1.979,-.4119;-2.8609,-.9478,1.635;-3.416,-.3593,-1.3347; cl_quinoline 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 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 18 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 20 21 19 1.3745 1.4146 1.0852 1.4221 1.59 1.4135 1.3583 1.4156 1.4138 1.3691 1.0846 1.0839 1.3711 1.0849 1.4076 1.0821 1.0847 1.3112 1.465 1.4663 1.8359 1.8297 0.887 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 2 19 19 20 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 17 17 17 19 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 18 19 20 21 20 21 21 18 121.7902 119.508 118.7016 117.0372 123.3076 119.6128 122.0699 116.9834 120.9442 118.4682 117.3188 124.2129 119.6391 119.3091 121.0518 120.9913 119.1222 119.8861 120.0952 119.2884 120.6163 118.9231 121.499 119.5764 121.2008 121.7653 117.0335 120.9446 100.4074 138.3815 110.6672 114.4182 115.7094 100.7439 98.655 114.2149 98.728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 16 16 18 18 19 19 1 1 -1 -2 169.9747 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.6585 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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 15 3 12 2 20 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 12 16 16 17 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 19 19 19 19 19 3 17 3 17 5 10 5 10 4 16 4 16 19 20 21 19 20 21 5 8 5 8 12 18 12 18 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 18 3 18 17 17 18 18 18 -0.578 177.0399 179.5962 -2.7859 0.05 -179.7364 179.8772 0.0908 0.6559 -178.7729 -177.0542 3.517 165.3898 -81.6513 54.2821 -17.0508 95.9081 -128.1585 -0.2042 179.6786 179.2023 -0.9149 -179.9283 4.9702 0.6361 -174.4654 -0.3449 179.7028 179.781 -0.1713 0.3379 -179.7534 -179.7867 0.1221 0.4285 -179.7867 -179.6201 0.1647 0.487 -179.9693 -179.4205 0.1232 178.9504 -0.8124 -0.6023 179.6349 0.2458 172.9811 -179.5264 -6.7911 -14.3235 174.1614 18.9183 -102.5001 140.6811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00683 0.01140 0.01372 0.01606 0.01768 0.01790 0.01934 0.02157 0.02284 0.02444 0.02572 0.02603 0.02793 0.02818 0.03106 0.03113 0.04560 0.07833 0.10229 0.10850 0.11310 0.11743 0.11818 0.12227 0.12467 0.12758 0.13035 0.16865 0.17414 0.17442 0.19259 0.19990 0.20249 0.20513 0.20801 0.23874 0.24641 0.28828 0.32714 0.35792 0.35942 0.36105 0.36213 0.36339 0.36675 0.37549 0.40476 0.41139 0.44493 0.49811 0.51268 0.52110 0.57687 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 66.44 degrees. 1 2 1 0.00012793 0.00000002 0.00000000 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 2.59742 2.67316 2.05067 2.68742 3.00467 2.67117 2.56684 2.67506 2.67161 2.58722 2.04951 2.04824 2.59097 2.05020 2.66003 2.04488 2.04978 2.47781 2.76851 2.77089 3.46930 3.45769 1.67610 2.12564 2.08581 2.07173 2.04269 2.15212 2.08764 2.13052 2.04175 2.11087 2.06766 2.04760 2.16792 2.08810 2.08234 2.11275 2.11170 2.07907 2.09241 2.09606 2.08198 2.10515 2.07560 2.12056 2.08700 2.11535 2.12520 2.04262 2.11088 1.75244 2.41521 1.93151 1.99697 2.01951 1.75831 1.72185 1.99343 1.72313 2.96662 3.08327 -0.01009 3.08993 3.13455 -0.04862 0.00087 -3.13699 3.13945 0.00158 0.01145 -3.12018 -3.09018 0.06138 2.88660 -1.42508 0.94740 -0.29759 1.67391 -2.23679 -0.00356 3.13598 3.12767 -0.01597 -3.14034 0.08675 0.01110 -3.04500 -0.00602 3.13641 3.13777 -0.00299 0.00590 -3.13729 -3.13787 0.00213 0.00748 -3.13787 -3.13496 0.00287 0.00850 -3.14106 -3.13148 0.00215 3.12327 -0.01418 -0.01051 3.13522 0.00429 3.01909 -3.13333 -0.11853 -0.24999 3.03969 0.33019 -1.78896 2.45535 0.00001 0.00014 0.00000 -0.00054 0.00027 -0.00027 -0.00082 -0.00001 0.00004 0.00013 -0.00000 -0.00000 0.00017 0.00000 0.00011 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0.00000 -0.00004 0.00005 -0.00001 0.00005 0.00000 -0.00005 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00007 -0.00009 0.00003 -0.00010 -0.00010 0.00007 0.00007 0.00008 0.00003 -0.00019 -0.00035 0.00005 0.00015 0.00002 0.00011 0.00004 0.00000 0.00008 0.00004 -0.00013 -0.00010 -0.00023 -0.00019 -0.00011 -0.00006 -0.00016 -0.00000 0.00005 -0.00005 0.00012 0.00015 0.00008 0.00011 -0.00016 0.00008 -0.00013 0.00011 -0.00002 -0.00003 -0.00006 -0.00006 -0.00003 -0.00003 0.00000 -0.00000 -0.00005 -0.00002 -0.00005 -0.00001 -0.00004 -0.00003 -0.00004 -0.00003 0.00012 0.00003 0.00011 0.00002 0.00005 -0.00029 -0.00003 -0.00038 -0.00019 0.00032 0.00036 0.00042 0.00029 -0.00002 0.00001 -0.00000 -0.00004 0.00001 -0.00000 0.00004 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00003 -0.00000 0.00000 0.00002 0.00000 -0.00000 0.00002 0.00006 0.00000 -0.00004 0.00005 -0.00001 0.00005 0.00000 -0.00005 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00007 -0.00009 0.00003 -0.00010 -0.00010 0.00007 0.00007 0.00008 0.00003 -0.00019 -0.00035 0.00005 0.00015 0.00002 0.00011 0.00004 0.00000 0.00008 0.00004 -0.00013 -0.00010 -0.00023 -0.00019 -0.00011 -0.00006 -0.00016 -0.00000 0.00005 -0.00005 0.00012 0.00015 0.00008 0.00011 -0.00016 0.00008 -0.00013 0.00011 -0.00002 -0.00003 -0.00006 -0.00006 -0.00003 -0.00003 0.00000 -0.00000 -0.00005 -0.00002 -0.00005 -0.00001 -0.00004 -0.00003 -0.00004 -0.00003 0.00012 0.00003 0.00011 0.00002 0.00005 -0.00029 -0.00003 -0.00038 -0.00019 0.00032 0.00036 0.00042 0.00029 2.59740 2.67317 2.05067 2.68739 3.00469 2.67117 2.56688 2.67505 2.67160 2.58723 2.04951 2.04824 2.59099 2.05020 2.66000 2.04488 2.04978 2.47783 2.76851 2.77089 3.46932 3.45774 1.67610 2.12560 2.08586 2.07172 2.04273 2.15212 2.08759 2.13052 2.04175 2.11087 2.06764 2.04760 2.16794 2.08811 2.08232 2.11275 2.11170 2.07907 2.09241 2.09606 2.08199 2.10514 2.07561 2.12055 2.08700 2.11535 2.12521 2.04262 2.11087 1.75251 2.41513 1.93154 1.99687 2.01941 1.75838 1.72193 1.99351 1.72315 2.96642 3.08292 -0.01004 3.09008 3.13456 -0.04851 0.00091 -3.13699 3.13952 0.00162 0.01132 -3.12027 -3.09040 0.06119 2.88649 -1.42514 0.94724 -0.29759 1.67396 -2.23684 -0.00345 3.13613 3.12775 -0.01585 -3.14050 0.08683 0.01097 -3.04488 -0.00604 3.13638 3.13771 -0.00305 0.00587 -3.13732 -3.13787 0.00213 0.00742 -3.13789 -3.13501 0.00286 0.00846 -3.14109 -3.13152 0.00212 3.12339 -0.01415 -0.01040 3.13525 0.00434 3.01880 -3.13336 -0.11890 -0.25018 3.04001 0.33055 -1.78854 2.45564 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.000493 0.000128 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.251845e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 18 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 20 21 19 1.3745 1.4146 1.0852 1.4221 1.59 1.4135 1.3583 1.4156 1.4138 1.3691 1.0846 1.0839 1.3711 1.0849 1.4076 1.0821 1.0847 1.3112 1.465 1.4663 1.8359 1.8297 0.887 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0062|-DE/DX = -0.012|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0064 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 2 19 19 20 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 17 17 17 19 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 18 18 19 20 21 20 21 21 18 121.7902 119.508 118.7016 117.0372 123.3076 119.6128 122.0699 116.9834 120.9442 118.4682 117.3188 124.2129 119.6391 119.3091 121.0518 120.9913 119.1222 119.8861 120.0952 119.2884 120.6163 118.9231 121.499 119.5764 121.2008 121.7653 117.0335 120.9446 100.4074 138.3815 110.6672 114.4182 115.7094 100.7439 98.655 114.2149 98.728 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.001|-DE/DX = 0.0009|-DE/DX = 0.0009|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0012 A38 16 18 19 1 -1 169.9747 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 15 3 12 2 20 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 11 11 11 11 12 12 12 12 16 16 17 17 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 19 19 19 19 3 17 3 17 5 10 5 10 4 16 4 16 19 20 21 19 20 21 5 8 5 8 12 18 12 18 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 18 3 18 17 17 18 18 -0.578 177.0399 179.5962 -2.7859 0.05 -179.7364 179.8772 0.0908 0.6559 -178.7729 -177.0542 3.517 165.3898 -81.6513 54.2821 -17.0508 95.9081 -128.1585 -0.2042 179.6786 179.2023 -0.9149 -179.9283 4.9702 0.6361 -174.4654 -0.3449 179.7028 179.781 -0.1713 0.3379 -179.7534 -179.7867 0.1221 0.4285 -179.7867 -179.6201 0.1647 0.487 -179.9693 -179.4205 0.1232 178.9504 -0.8124 -0.6023 179.6349 0.2458 172.9811 -179.5264 -6.7911 -14.3235 174.1614 18.9183 -102.5001 -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 = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 1 0.000000 1.374497 0.000000 2.385115 1.422123 0.000000 2.797600 2.480951 1.413521 0.000000 2.422788 2.843642 2.430946 1.415580 0.000000 1.414577 2.436977 2.766941 2.407319 1.369099 0.000000 1.085166 2.129823 3.379235 3.882323 3.389826 2.157087 0.000000 4.208818 3.741027 2.414748 1.413753 2.500616 3.728698 5.293948 0.000000 3.412669 3.928183 3.413880 2.164076 1.084555 2.140682 4.289512 2.750491 0.000000 2.160602 3.403287 3.850611 3.393732 2.127925 1.083882 2.463228 4.621631 2.468626 0.000000 4.988694 4.171445 2.750880 2.412989 3.734785 4.818321 6.048732 1.371084 4.110846 5.799656 0.000000 4.706143 3.590507 2.322907 2.760807 4.173728 4.944323 5.672054 2.393345 4.838824 6.011172 1.407628 0.000000 4.872600 4.633093 3.402063 2.162508 2.749611 4.106793 5.940268 1.084919 2.553821 4.825120 2.138239 3.387206 0.000000 6.057448 5.251473 3.832018 3.406256 4.638190 5.807521 7.122951 2.145039 4.844432 6.746951 1.082105 2.157781 2.489026 0.000000 5.633796 4.417013 3.287109 3.844925 5.256681 5.985899 6.540547 3.385009 5.916056 7.060726 2.177134 1.084695 4.298981 2.503705 0.000000 3.608328 2.370734 1.358311 2.411968 3.683853 4.124889 4.494410 2.762369 4.568144 5.208337 2.375701 1.311203 3.847284 3.339785 2.046626 0.000000 2.611049 1.590005 2.604844 3.924844 4.432285 3.919148 2.809076 5.013396 5.516601 4.770681 5.103034 4.133771 6.003354 6.130855 4.649950 2.830450 0.000000 3.647622 2.277878 2.170319 3.541902 4.568009 4.597959 4.248801 4.173585 5.577801 5.627980 3.820625 2.595712 5.252771 4.732605 2.901725 1.465032 1.825211 0.000000 3.800593 2.514723 2.839884 4.246516 5.124104 4.939102 4.187516 5.001331 6.174552 5.902838 4.702402 3.471049 6.070989 5.612522 3.686205 2.342616 1.466294 0.886952 0.000000 3.631732 2.883052 3.749829 4.963699 5.419214 4.867069 3.632528 5.975621 6.452549 5.609614 6.001802 5.015080 6.936523 6.968781 5.405274 3.846059 1.835876 2.912408 2.554234 0.000000 3.417115 2.898301 4.036269 5.237843 5.523504 4.764259 3.159854 6.381532 6.573864 5.402221 6.519354 5.551910 7.324487 7.533519 5.991039 4.295217 1.829728 3.164582 2.511055 3.077975 0.000000 0.9802074 0.4263830 0.3619141 1 -1347.80865993 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 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. CalDSu exits because no D1Ps are significant. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.47D-14 1.52D-09 XBig12= 1.04D+02 4.49D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.47D-14 1.52D-09 XBig12= 1.12D+01 4.95D-01. 63 vectors produced by pass 2 Test12= 2.47D-14 1.52D-09 XBig12= 2.94D-01 9.46D-02. 63 vectors produced by pass 3 Test12= 2.47D-14 1.52D-09 XBig12= 2.80D-03 5.30D-03. 63 vectors produced by pass 4 Test12= 2.47D-14 1.52D-09 XBig12= 2.14D-05 6.03D-04. 63 vectors produced by pass 5 Test12= 2.47D-14 1.52D-09 XBig12= 2.51D-07 6.35D-05. 63 vectors produced by pass 6 Test12= 2.47D-14 1.52D-09 XBig12= 2.32D-09 4.58D-06. 37 vectors produced by pass 7 Test12= 2.47D-14 1.52D-09 XBig12= 1.62D-11 4.20D-07. 3 vectors produced by pass 8 Test12= 2.47D-14 1.52D-09 XBig12= 1.07D-13 3.96D-08. 2 vectors produced by pass 9 Test12= 2.47D-14 1.52D-09 XBig12= 7.48D-16 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 483 with 66 vectors. Isotropic polarizability for W= 0.000000 177.85 Bohr**3. 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0.00486 0.01763 0.00504 0.03333 0.02447 0.27076 0.48932 0.01145 -0.06277 0.01182 0.00763 0.00496 0.27057 0.48802 0.00747 -0.04262 0.01278 0.00633 0.00577 0.27207 0.48790 0.00950 -0.05563 0.00314 0.01532 0.00487 1.09548 0.89567 0.28622 0.26538 0.23035 0.87203 0.63704 0.59978 0.53685 0.75989 0.40115 0.32271 0.48313 -0.26663 -0.17856 -0.08470 -0.04847 0.00293 0.00507 0.00522 0.01309 0.00736 1.13289 0.85504 0.15539 0.12500 0.12872 0.64209 0.40504 0.33210 0.38418 0.31144 0.18166 0.22666 0.08299 0.16730 0.15191 0.14423 0.08722 0.04824 0.04804 0.03159 0.02512 0.03590 0.19902 0.41161 0.11528 -0.00942 0.04428 0.00316 0.00239 0.26104 0.56345 0.11247 -0.05529 0.01114 0.00506 0.00207 0.77752 1.18744 0.89433 1.08873 0.98924 1.04632 -0.04973 -0.06937 -0.07616 -0.03943 1.54239 1.54181 1.54668 0.42809 0.42918 0.42003 0.37879 0.38441 0.33604 1.02159 1.04177 0.87887 0.50662 0.55821 0.29767 0.00657 0.00492 0.00273 0.00047 0.00080 0.77752 1.18744 0.89422 1.08895 0.99005 1.04401 -0.09348 -0.04758 -0.06670 -0.05470 1.54440 1.54183 1.54465 0.42430 0.42916 0.42384 0.35891 0.38401 0.35620 0.95319 1.04264 0.94660 0.41646 0.55201 0.38946 0.00273 0.00728 0.00159 0.00233 0.00190 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C H C H H C C H H H N B H H Cl Cl -0.756730 0.996248 -1.016595 0.423133 -0.293241 -0.445480 0.255976 0.618306 0.213106 0.245331 -0.734064 0.042441 0.266834 0.251675 0.262830 0.159010 -0.702749 0.233676 0.100055 -0.076525 -0.043235 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 11 12 16 17 20 21 C C C C C C C C C N B Cl Cl -0.500755 0.996248 -1.016595 0.423133 -0.080135 -0.200150 0.885140 -0.482389 0.305272 0.392686 -0.602695 -0.076525 -0.043235 -0.00000 225.766 -15.960 196.116 2.878 -1.161 111.676 204.729 -17.857 196.791 3.385 -0.319 116.369 -843.2324 -0.0035 -0.0034 -0.0033 1.4733 9.0938 18.1825 39.5058 81.4288 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -843.2251 34.9912 81.3568 158.2190 174.5329 181.0489 190.1561 282.9868 333.2183 433.5896 434.9954 474.9587 510.4515 544.3903 565.0717 633.9991 649.4316 663.2594 729.7460 768.8989 783.9558 811.6314 834.7040 848.3172 865.2000 908.4457 960.2561 989.4917 1013.7967 1018.5511 1025.9521 1066.5543 1087.3305 1099.8793 1127.6876 1166.1042 1202.0188 1247.7326 1280.8506 1290.7494 1361.5991 1411.8838 1443.6305 1468.1632 1501.6820 1529.3351 1563.5136 1663.1912 1665.5405 1690.9588 2459.2685 3188.8239 3196.9237 3198.4024 3202.2838 3214.4083 3231.5912 1.1806 9.9952 8.5694 5.8107 4.3977 10.9226 7.2259 4.8035 14.3612 4.2312 4.6401 3.1547 6.0870 7.3663 4.2197 6.4255 3.6764 4.5727 1.9115 5.6398 1.2161 2.4952 5.2254 1.6750 2.7317 4.0374 1.3836 1.3974 1.3216 1.3479 1.3550 2.9714 2.6576 2.2521 1.0726 1.3072 1.3270 2.0138 1.6129 2.0334 3.0676 2.4340 4.5053 2.0269 1.6648 1.6677 3.1007 5.3878 7.4125 6.7911 1.0278 1.0884 1.0911 1.0898 1.0930 1.0979 1.0974 0.4946 0.0072 0.0334 0.0857 0.0789 0.2109 0.1539 0.2266 0.9395 0.4687 0.5173 0.4193 0.9345 1.2862 0.7938 1.5217 0.9136 1.1852 0.5997 1.9645 0.4404 0.9685 2.1450 0.7102 1.2048 1.9631 0.7517 0.8061 0.8003 0.8239 0.8403 1.9915 1.8512 1.6052 0.8036 1.0473 1.1296 1.8472 1.5590 1.9960 3.3508 2.8587 5.5321 2.5741 2.2119 2.2981 4.4659 8.7810 12.1150 11.4408 3.6626 6.5207 6.5699 6.5687 6.6038 6.6836 6.7521 3285.0973 0.1220 0.9281 2.3175 5.0286 5.4646 11.0704 1.9150 18.1560 2.5677 17.1375 0.6720 22.0810 1.3323 18.3588 106.9841 16.3074 21.2773 105.3488 17.7009 13.3996 22.2370 12.8990 216.7714 77.0622 71.5736 3.8920 1.6417 50.8775 2.3838 1.2935 5.8937 0.5016 0.3663 26.4883 14.8507 32.6887 6.1473 0.9035 53.1508 11.6734 17.4601 25.2435 5.5327 24.6192 21.6258 89.8000 17.2710 71.3080 56.2993 2483.8914 1.9620 7.9333 1.6087 9.1359 16.9701 5.6711 0.00 0.01 0.00 -0.01 0.01 0.01 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