Gaussian 09 GINC-KIMIK6003 EGARCIA opt freq EM64L-G09RevD.01 19-Oct-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p opt=(maxstep=17) freq=noraman b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=512) 236.04309999999998 0 1 AuxInfo=1/0/N:15,19,4,23,25,3,12,9,7,8,14,1,2,27/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.3,12.3,13.3/rA:27nC3C3C3C3HHC2C2CHHC3HC3CHHHCHHHC3HC3HBr/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;s3s4;s23;s1s4;s25;s8;/rC:-.2968,-1.9225,-.707;-1.1772,-1.072,.0172;-2.2548,-1.6026,.7623;-1.5956,-3.8203,.1023;-2.9119,-.9237,1.2966;-1.7474,-4.8953,.132;-.9848,.33,.0141;-.8489,1.5695,-.0059;.8376,-1.3679,-1.5503;.3967,-.8625,-2.4209;1.4074,-2.2141,-1.952;1.7616,-.3838,-.8506;1.74,.6337,-1.2363;2.5746,-.6537,.1817;2.7048,-2.0136,.8211;3.7565,-2.3292,.8379;2.373,-1.9781,1.8679;2.1245,-2.7877,.314;3.4325,.424,.7984;3.1997,.5414,1.8658;4.4972,.1595,.7394;3.2907,1.3934,.3097;-2.4577,-2.9753,.8096;-3.2783,-3.3853,1.389;-.5364,-3.2962,-.6445;.1206,-3.9704,-1.1869;-.6263,3.4664,-.0128; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28890.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p opt=(maxstep=17) freq=noraman b3lyp genecp scrf=(solvent=dichlorome 1/8=17,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/8=17,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/8=17,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 12 12 12 12 1 1 12 12 12 1 1 12 1 12 12 1 1 1 12 1 1 1 12 1 12 1 79 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 78.9183361 0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 1 0 1 1 1 0 1 0 1 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 4 7 8 9 9 9 12 12 14 14 15 15 15 19 19 19 23 25 2 9 25 3 7 5 23 6 23 25 8 27 10 11 12 13 14 15 19 16 17 18 20 21 22 24 26 1.4224 1.5185 1.3958 1.4135 1.4151 1.0854 1.3884 1.086 1.3991 1.398 1.247 1.91 1.0989 1.0965 1.5205 1.0883 1.3414 1.5084 1.5092 1.0982 1.0987 1.0923 1.0988 1.0987 1.0948 1.0851 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 9 1 1 3 2 2 5 6 6 23 1 1 1 10 10 11 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 25 25 25 9 25 25 3 7 7 5 23 23 23 25 25 10 11 12 11 12 12 13 14 14 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 4 24 24 4 26 26 121.7881 117.3546 120.8343 121.0509 120.4733 118.4742 119.0932 120.0318 120.8742 119.858 119.4476 120.6944 107.954 108.0459 115.7735 105.8579 108.1035 110.6274 115.463 126.3147 118.2208 124.0518 121.0148 114.9316 110.3785 110.4063 113.3456 106.4928 108.1967 107.7462 110.6643 110.9113 112.1033 106.4512 108.153 108.3442 119.3354 120.149 120.5155 121.5278 118.9846 119.487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 2 7 2 7 7 8 7 8 8 27 8 27 10 13 10 13 -1 -1 -2 -2 180.1488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9044 178.1562 180.8483 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 9 9 25 25 2 2 2 25 25 25 2 2 9 9 1 1 7 7 2 2 5 5 6 6 25 25 6 6 23 23 1 1 10 10 11 11 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 9 9 9 9 9 9 25 25 25 25 3 3 3 3 23 23 23 23 23 23 23 23 25 25 25 25 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 3 7 3 7 10 11 12 10 11 12 4 26 4 26 5 23 5 23 4 24 4 24 3 24 3 24 1 26 1 26 13 14 13 14 13 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 22 177.9063 -2.5616 -0.36 179.1721 -69.5606 176.3807 51.7168 108.646 -5.4127 -130.0766 -0.2088 -179.9347 -178.4925 1.7815 -179.5063 0.8232 0.9524 -178.718 -0.7008 179.3839 179.6347 -0.2806 -179.8979 0.0171 0.1396 -179.9454 -179.6376 0.087 0.3251 -179.9503 -114.4536 65.0885 6.7436 -173.7143 122.2261 -58.2318 0.2581 -179.2271 179.789 0.3038 125.8673 -116.6602 4.3224 -54.6193 62.8533 -176.1641 121.2381 -120.8496 0.4034 -58.2915 59.6208 -179.1262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1.70e-01 1.00e-07 1.00e-06 135 162 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 21 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00229 0.00516 0.00721 0.01301 0.01431 0.01583 0.01927 0.02031 0.02105 0.02111 0.02135 0.02148 0.02206 0.02228 0.02727 0.03121 0.03269 0.05596 0.06405 0.06861 0.06976 0.07233 0.07327 0.07911 0.08994 0.09773 0.13257 0.15479 0.15708 0.15981 0.15997 0.16004 0.16011 0.16018 0.16043 0.16064 0.16108 0.16310 0.20007 0.21960 0.22599 0.22899 0.24322 0.24671 0.25022 0.25720 0.28374 0.30307 0.30927 0.31469 0.31569 0.32953 0.33813 0.33826 0.33839 0.33855 0.33892 0.34261 0.34304 0.35030 0.35275 0.35300 0.35348 0.35388 0.36040 0.40374 0.40964 0.42845 0.43786 0.44911 0.45335 0.47454 0.59516 0.95417 -5.37479638e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.67715 2.87046 2.64265 2.66298 2.70035 2.05191 2.63044 2.05316 2.64148 2.63831 2.29401 3.41316 2.07434 2.06640 2.85946 2.05999 2.53536 2.85248 2.85583 2.07633 2.07656 2.06447 2.07728 2.07716 2.06898 2.05245 2.05458 2.11616 2.06426 2.10223 2.09523 2.10359 2.08436 2.07759 2.10347 2.10212 2.09734 2.09152 2.09432 1.90568 1.90456 1.94096 1.86594 1.90060 1.94428 1.98854 2.23337 2.06080 2.18406 2.10698 1.99214 1.92989 1.92394 1.98291 1.85692 1.88431 1.88079 1.93434 1.93583 1.95791 1.85650 1.88748 1.88798 2.08857 2.09286 2.10175 2.12049 2.07434 2.08835 3.13702 3.13878 3.14746 3.14358 -3.11348 0.02635 -0.00696 3.13288 -0.69540 -2.72920 1.40229 2.48202 0.44822 -1.70348 0.00667 -3.13605 3.11348 -0.02924 -3.13764 0.00361 0.00569 -3.13625 0.00027 -3.14045 3.14151 0.00079 -3.14083 -0.00011 -0.00066 3.14006 3.13726 -0.00320 -0.00292 3.13982 -1.19603 1.91119 0.90466 -2.27131 2.95836 -0.21760 0.01343 -3.12354 3.11942 -0.01755 2.13696 -2.09783 0.01508 -1.00898 1.03941 -3.13086 2.11192 -2.11321 0.00020 -1.02554 1.03252 -3.13725 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00013 0.00000 -0.00011 0.00007 0.00000 0.00002 -0.00006 -0.00004 0.00000 -0.00001 0.00001 0.00007 0.00006 0.00008 0.00005 0.00008 -0.00002 0.00001 0.00002 0.00004 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00004 -0.00041 -0.00044 -0.00040 -0.00043 -0.00040 -0.00042 -0.00005 -0.00002 -0.00008 -0.00005 0.00030 0.00030 0.00026 0.00027 0.00028 0.00023 0.00008 0.00008 0.00007 0.00010 0.00010 0.00010 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00005 0.00005 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00011 0.00006 -0.00004 0.00003 -0.00002 0.00004 0.00007 0.00007 0.00006 0.00005 0.00005 0.00005 0.00000 -0.00004 0.00001 -0.00002 0.00003 0.00003 -0.00003 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00002 0.00005 -0.00013 -0.00017 -0.00013 -0.00018 -0.00012 -0.00017 0.00010 0.00008 0.00004 0.00003 -0.00048 -0.00048 -0.00043 -0.00046 -0.00047 -0.00041 -0.00024 -0.00024 -0.00021 -0.00025 -0.00025 -0.00022 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00013 0.00004 -0.00022 0.00013 -0.00003 0.00005 -0.00008 0.00000 0.00007 0.00006 0.00007 0.00012 0.00011 0.00012 0.00004 0.00004 -0.00001 -0.00001 0.00006 0.00007 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00054 -0.00061 -0.00053 -0.00061 -0.00051 -0.00059 0.00005 0.00007 -0.00003 -0.00002 -0.00018 -0.00018 -0.00017 -0.00020 -0.00019 -0.00018 -0.00017 -0.00016 -0.00014 -0.00015 -0.00014 -0.00013 2.67715 2.87046 2.64266 2.66298 2.70035 2.05191 2.63043 2.05316 2.64149 2.63830 2.29401 3.41315 2.07433 2.06640 2.85947 2.05999 2.53536 2.85248 2.85583 2.07634 2.07655 2.06447 2.07728 2.07716 2.06898 2.05245 2.05458 2.11618 2.06427 2.10220 2.09522 2.10360 2.08436 2.07759 2.10348 2.10212 2.09735 2.09152 2.09432 1.90569 1.90455 1.94094 1.86595 1.90060 1.94429 1.98852 2.23336 2.06081 2.18405 2.10698 1.99215 1.92988 1.92396 1.98289 1.85692 1.88432 1.88079 1.93432 1.93585 1.95790 1.85651 1.88748 1.88799 2.08858 2.09286 2.10175 2.12049 2.07433 2.08837 3.13689 3.13883 3.14724 3.14371 -3.11352 0.02640 -0.00704 3.13288 -0.69533 -2.72914 1.40236 2.48214 0.44833 -1.70335 0.00671 -3.13601 3.11348 -0.02925 -3.13758 0.00368 0.00566 -3.13626 0.00025 -3.14047 3.14151 0.00079 -3.14084 -0.00012 -0.00068 3.14003 3.13725 -0.00320 -0.00290 3.13983 -1.19657 1.91057 0.90413 -2.27191 2.95785 -0.21819 0.01348 -3.12347 3.11939 -0.01757 2.13678 -2.09800 0.01492 -1.00918 1.03922 -3.13104 2.11175 -2.11337 0.00006 -1.02569 1.03238 -3.13738 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001457 0.000493 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.211168e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 4 7 8 9 9 9 12 12 14 14 15 15 15 19 19 19 23 25 2 9 25 3 7 5 23 6 23 25 8 27 10 11 12 13 14 15 19 16 17 18 20 21 22 24 26 1.4167 1.519 1.3984 1.4092 1.429 1.0858 1.392 1.0865 1.3978 1.3961 1.2139 1.8062 1.0977 1.0935 1.5132 1.0901 1.3417 1.5095 1.5112 1.0987 1.0989 1.0925 1.0992 1.0992 1.0949 1.0861 1.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 9 1 1 3 2 2 5 6 6 23 1 1 1 10 10 11 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 25 25 25 9 25 25 3 7 7 5 23 23 23 25 25 10 11 12 11 12 12 13 14 14 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 4 24 24 4 26 26 121.2468 118.2732 120.4491 120.048 120.5271 119.4248 119.0374 120.5202 120.4424 120.169 119.835 119.9959 109.1872 109.123 111.2087 106.9107 108.8962 111.3992 113.935 127.9624 118.0749 125.1377 120.7208 114.141 110.5744 110.2334 113.6122 106.3939 107.9633 107.7614 110.8297 110.915 112.1801 106.3695 108.1446 108.1733 119.6664 119.9123 120.4213 121.4951 118.8511 119.6538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 2 7 2 7 8 7 8 27 8 10 13 10 -1 -1 -2 179.7378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8391 180.3359 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 9 9 25 25 2 2 2 25 25 25 2 2 9 9 1 1 7 7 2 2 5 5 6 6 25 25 6 6 23 23 1 1 10 10 11 11 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 9 9 9 9 9 9 25 25 25 25 3 3 3 3 23 23 23 23 23 23 23 23 25 25 25 25 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 3 7 3 7 10 11 12 10 11 12 4 26 4 26 5 23 5 23 4 24 4 24 3 24 3 24 1 26 1 26 13 14 13 14 13 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 -178.3895 1.5098 -0.3988 179.5006 -39.8434 -156.3714 80.3453 142.2092 25.6812 -97.602 0.3822 -179.6826 178.3895 -1.6752 -179.7735 0.2066 0.3261 -179.6938 0.0155 -179.9346 179.9954 0.0452 -179.9563 -0.0064 -0.0378 179.912 179.7517 -0.1831 -0.167 179.8982 -68.5276 109.5029 51.8332 -130.1363 169.5017 -12.4678 0.7697 -178.9656 178.7295 -1.0058 122.4388 -120.1967 0.8643 -57.8106 59.554 -179.3851 121.0039 -121.0781 0.0114 -58.7589 59.1591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 2 3 4 7 8 9 12 14 15 19 23 25 5 6 10 11 13 16 17 18 20 21 22 24 26 6-31G* 27 LanL2DZ D 1 1.0 4.2800000000e-01 1.0000000000e+00 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 35 7 F and up 1 2 2 2 213.6143969 41.0585380 8.7086530 2.6074661 -28.00000000 -134.92688520 -41.92719130 -5.93364200 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 54.1980682 32.9053558 13.6744890 3.0341152 3.00000000 27.34306420 118.80288470 43.43548760 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.2563340 26.0095593 28.2012995 9.4341061 2.5321764 5.00000000 25.05042520 92.61574630 95.82490160 26.26849830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 87.6328721 61.7373377 32.4385104 8.7537199 1.6633189 3.00000000 22.55335570 178.12419880 76.99241620 9.48182700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 27 27 27 1.00e+00 60 F Grimme-D3 -0.0249210757 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.04309999999998 AuxInfo=1/0/N:15,19,4,23,25,3,12,9,7,8,14,1,2,27/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.3,12.3,13.3/rA:27nC3C3C3C3HHC2C2CHHC3HC3CHHHCHHHC3HC3HBr/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;s3s4;s23;s1s4;s25;s8;/rC:-.2968,-1.9225,-.707;-1.1772,-1.072,.0172;-2.2548,-1.6026,.7623;-1.5956,-3.8203,.1023;-2.9119,-.9238,1.2966;-1.7474,-4.8953,.132;-.9848,.33,.0141;-.8489,1.5694,-.0059;.8376,-1.3679,-1.5503;.3967,-.8625,-2.4209;1.4074,-2.2141,-1.952;1.7616,-.3838,-.8506;1.74,.6337,-1.2363;2.5746,-.6537,.1817;2.7048,-2.0136,.8211;3.7565,-2.3292,.8379;2.373,-1.9781,1.8679;2.1245,-2.7877,.314;3.4325,.424,.7984;3.1997,.5414,1.8658;4.4972,.1595,.7394;3.2907,1.3934,.3097;-2.4577,-2.9753,.8096;-3.2783,-3.3853,1.389;-.5364,-3.2962,-.6445;.1206,-3.9704,-1.1869;-.6263,3.4664,-.0128; 0.000000 1.422365 0.000000 2.468812 1.413473 0.000000 2.437904 2.781320 2.405939 0.000000 3.442497 2.160533 1.085391 3.398416 0.000000 3.412538 3.867308 3.390659 1.086037 4.299469 0.000000 2.463163 1.415106 2.430573 4.195947 2.632591 5.281952 0.000000 3.604205 2.661843 3.553680 5.442327 3.488362 6.528335 1.247046 0.000000 1.518463 2.569890 3.868645 3.829626 4.728755 4.685630 2.941304 3.722550 0.000000 2.131204 2.909556 4.208436 4.368561 4.976983 5.232375 3.042979 3.646651 1.098898 0.000000 2.130601 3.444252 4.599290 3.977182 5.556548 4.635144 4.007597 4.815997 1.096455 1.751648 0.000000 2.574015 3.140644 4.496544 4.897833 5.171476 5.799366 2.966468 3.367992 1.520519 2.134939 2.165376 0.000000 3.311038 3.604287 4.995406 5.723291 5.521028 6.678598 3.013356 3.015308 2.217925 2.333735 2.955144 1.088284 0.000000 3.262613 3.778674 4.955920 5.236818 5.605201 6.055853 3.696629 4.086319 2.554833 3.400007 2.889611 1.341406 2.089104 0.000000 3.369383 4.074675 4.976967 4.719505 5.741209 5.347952 4.444853 5.113809 3.086602 4.142772 3.068120 2.518046 3.488790 1.508393 0.000000 4.356750 5.157128 6.055567 5.604383 6.830362 6.113580 5.498170 6.092729 3.892042 4.905000 3.648970 3.258123 4.140895 2.152879 1.098179 0.000000 3.709586 4.104919 4.772877 4.718125 5.419294 5.338635 4.476460 5.145580 3.796632 4.852216 3.947132 3.210299 4.105846 2.153639 1.098723 1.760193 0.000000 2.766483 3.732695 4.558911 3.866499 5.459400 4.412080 4.413308 5.284679 2.673531 3.764443 2.444984 2.695702 3.775815 2.184959 1.092257 1.774311 1.769688 0.000000 4.656171 4.908925 6.037704 6.616661 6.505086 7.454541 4.487320 4.504320 3.932039 4.608112 4.315726 2.482622 2.654837 1.509229 2.544068 2.772542 2.834885 3.501514 0.000000 4.991603 5.017784 5.963803 6.717870 6.310575 7.552357 4.580797 4.577279 4.571136 5.310705 5.037981 3.209823 3.429594 2.157651 2.804431 3.099560 2.651712 3.827177 1.098768 0.000000 5.422986 5.851219 6.978179 7.305213 7.508579 8.056934 5.532346 5.578868 4.579094 5.276859 4.735406 3.210333 3.424868 2.160669 2.818122 2.598458 3.217919 3.807418 1.098665 1.760141 0.000000 4.989923 5.111355 6.319308 7.148548 6.694446 8.059892 4.415634 4.155306 4.135504 4.573896 4.655832 2.615874 2.317730 2.172541 3.494709 3.788700 3.825886 4.340725 1.094837 1.776386 1.778447 0.000000 2.842103 2.426924 1.388411 1.399101 2.156937 2.156365 3.705002 4.889563 4.360230 4.800732 4.810868 5.222505 5.901752 5.577445 5.251257 6.247721 5.044783 4.612662 6.800669 6.744565 7.628984 7.237334 0.000000 3.927132 3.412896 2.149029 2.162530 2.490369 2.490759 4.577555 5.691868 5.445229 5.863925 5.872835 6.279020 6.944640 6.570854 6.164525 7.134958 5.843534 5.541011 7.739138 7.590228 8.570039 8.194675 1.085058 0.000000 1.395785 2.407453 2.792951 1.398007 3.878111 2.150990 3.712692 4.917315 2.535078 3.154164 2.580423 3.715573 4.579943 4.164569 3.781281 4.643431 4.063782 2.873585 5.627949 5.915044 6.260464 6.127770 2.430796 3.414914 0.000000 2.144332 3.396336 3.879243 2.151731 4.964473 2.466697 4.599717 5.746673 2.723792 3.355230 2.307703 3.958495 4.880770 4.346878 3.812967 4.473572 4.286531 2.768922 5.849827 6.257505 6.318253 6.407774 3.409347 4.304719 1.086422 0.000000 5.443478 4.571802 5.380305 7.351831 5.119770 8.437773 3.156966 1.910000 5.279930 5.058193 6.337639 4.607416 3.888607 5.221048 6.467054 7.315907 6.494303 6.840146 5.136926 5.169470 6.144251 4.443441 6.747278 7.479575 6.792659 7.565868 0.000000 0.6423389 0.2917220 0.2187472 -10.19118 -10.18850 -10.18753 -10.18508 -10.18186 -10.16801 -10.16684 -10.16654 -0.86979 -0.81769 -0.81052 -0.78115 -0.77081 -0.72193 -0.70892 -0.68625 -0.64450 -0.62093 -0.59396 -0.53727 -0.50885 -0.48427 -0.47153 -0.46327 -0.45589 -0.43204 -0.43035 -0.42684 -0.41116 -0.39374 -0.38072 -0.37784 -0.37128 -0.35666 -0.35465 -0.35138 -0.34520 -0.34466 -0.32382 -0.29932 -0.26586 -0.25334 -0.22759 -0.22523 -0.04117 -0.03920 -0.00572 0.02023 0.03941 0.07762 0.09772 0.10481 0.12570 0.12621 0.15012 0.15872 0.16675 0.17811 0.18075 0.18286 0.19106 0.19397 0.19704 0.22479 0.23391 0.24824 0.25531 0.26474 0.31486 0.32744 0.33220 0.33798 0.35326 0.36653 0.42233 0.47107 0.47750 0.47936 0.48294 0.48960 0.49629 0.50793 0.51856 0.52436 0.52962 0.53892 0.54214 0.55022 0.55032 0.55304 0.56337 0.56730 0.58011 0.58953 0.59126 0.60708 0.61719 0.62893 0.63820 0.64472 0.65377 0.68262 0.68424 0.70109 0.70594 0.72971 0.74856 0.75790 0.77358 0.79318 0.80723 0.81636 0.82363 0.82995 0.84017 0.84232 0.85472 0.86881 0.87845 0.89265 0.89379 0.90388 0.91131 0.91580 0.92402 0.94140 0.95837 0.95929 0.96932 0.98088 0.98915 1.02462 1.04034 1.05679 1.11015 1.12606 1.15661 1.16772 1.18479 1.23261 1.23928 1.25117 1.26902 1.33040 1.33680 1.36471 1.39384 1.42182 1.43795 1.44117 1.45785 1.47711 1.48774 1.49963 1.53956 1.55612 1.58332 1.62184 1.69444 1.70256 1.72719 1.75638 1.78786 1.79909 1.82904 1.84511 1.86812 1.87109 1.89282 1.90154 1.91937 1.93159 1.94421 1.97555 2.01034 2.01278 2.04239 2.05930 2.07819 2.10728 2.10926 2.13278 2.14337 2.18788 2.21330 2.22512 2.23323 2.26172 2.28593 2.29594 2.29790 2.30868 2.37529 2.40312 2.43553 2.44426 2.46383 2.50289 2.52887 2.56376 2.60480 2.62347 2.64402 2.68400 2.73344 2.73859 2.75444 2.78279 2.84875 2.89290 2.90434 3.04157 3.17618 3.27849 3.48339 19.64178 0.2721 -1.4521 0.1172 1.4821 -88.4372 -78.0430 -91.0831 2.2616 -2.2385 0.0269 -2.5828 7.8114 -5.2287 2.2616 -2.2385 0.0269 -25.2373 138.1984 -1.2060 -17.0339 35.6391 17.3694 -7.4532 46.4267 -3.1276 7.5764 -1922.5617 -2651.5800 -407.1561 -70.0549 -18.8828 -39.8476 7.6100 -1.2135 -0.4538 -809.2506 -394.2432 -587.2800 -33.2475 -32.0213 -29.7595 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.04309999999998 AuxInfo=1/0/N:15,19,4,23,25,3,12,9,7,8,14,1,2,27/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.3,12.3,13.3/rA:27nC3C3C3C3HHC2C2CHHC3HC3CHHHCHHHC3HC3HBr/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;s3s4;s23;s1s4;s25;s8;/rC:-.4761,-1.7421,-.4711;-1.5761,-.8882,-.2106;-2.7086,-1.3829,.4666;-1.6722,-3.5541,.6384;-3.5439,-.7151,.6544;-1.7013,-4.5903,.9637;-1.549,.4783,-.6277;-1.5173,1.6395,-.9799;.7727,-1.2284,-1.1666;.4807,-.5407,-1.9708;1.2909,-2.0678,-1.6385;1.676,-.4954,-.1989;1.2672,.4499,.1583;2.8669,-.8886,.2778;3.5658,-2.1763,-.0853;4.5603,-1.9709,-.5048;3.7285,-2.787,.8137;3.0151,-2.7849,-.8063;3.6254,-.0304,1.2636;3.8076,-.5779,2.1993;4.6135,.2428,.8671;3.0884,.892,1.5074;-2.7567,-2.7085,.8888;-3.6349,-3.0797,1.4089;-.5485,-3.068,-.0326;.2926,-3.7302,-.2229;-1.466,3.3685,-1.4998; 0.000000 1.416688 0.000000 2.447874 1.409186 0.000000 2.438191 2.799458 2.411952 0.000000 3.425278 2.156433 1.085822 3.400499 0.000000 3.416429 3.885914 3.398382 1.086485 4.302111 0.000000 2.470931 1.428961 2.450774 4.228240 2.654725 5.314722 0.000000 3.574669 2.642882 3.556296 5.442129 3.510376 6.528611 1.213938 0.000000 1.518980 2.558676 3.848476 3.826814 4.713025 4.686323 2.931431 3.674727 0.000000 2.146674 2.729429 4.101469 4.530303 4.808268 5.456386 2.638520 3.118788 1.097693 0.000000 2.142730 3.413234 4.571242 4.021582 5.519250 4.699757 3.945740 4.697170 1.093491 1.760383 0.000000 2.501992 3.275813 4.522764 4.611602 5.293775 5.433803 3.395950 3.919812 1.513161 2.137855 2.166288 0.000000 2.870501 3.163993 4.388717 4.990162 4.974913 5.904572 2.923901 3.234781 2.194623 2.476433 3.093097 1.090098 0.000000 3.530564 4.469787 5.600525 5.276136 6.424195 5.919571 4.710427 5.214797 2.566584 3.297145 2.746996 1.341655 2.089250 0.000000 4.083444 5.302312 6.348376 5.464251 7.295901 5.888111 5.788094 6.418617 3.141547 3.968441 2.756668 2.531738 3.498572 1.509468 0.000000 5.041729 6.238164 7.357036 6.531223 8.282445 6.944444 6.583068 7.085025 3.916020 4.564854 3.461701 3.254185 4.140602 2.156717 1.098747 0.000000 4.519003 5.726593 6.597574 5.457695 7.563477 5.723412 6.371129 7.094302 3.884296 4.831951 3.531603 3.238733 4.118851 2.152513 1.098866 1.759627 0.000000 3.659014 5.003167 6.028778 4.964792 7.031212 5.351325 5.613444 6.336221 2.753333 3.579910 2.044383 2.720977 3.801225 2.189298 1.092472 1.772324 1.770148 0.000000 4.770921 5.474058 6.525654 6.393086 7.227679 7.018327 5.532641 5.853990 3.934376 4.539963 4.245337 2.481023 2.648354 1.511242 2.535404 2.786948 2.794968 3.499212 0.000000 5.180394 5.906652 6.790515 6.428215 7.513365 6.926373 6.148186 6.586233 4.578549 5.334730 4.825104 3.209648 3.416983 2.161860 2.798701 3.133548 2.608861 3.812153 1.099248 0.000000 5.624474 6.383751 7.511087 7.346973 8.216231 7.952673 6.345556 6.553524 4.588256 5.074210 4.759827 3.210947 3.426857 2.162881 2.803006 2.604871 3.156804 3.810771 1.099184 1.760004 0.000000 4.853725 5.280007 6.313760 6.571593 6.877352 7.300211 5.121998 5.287476 4.124197 4.577188 4.678435 2.613690 2.309215 2.175281 3.489930 3.796332 3.798183 4.344944 1.094858 1.776697 1.776967 0.000000 2.825593 2.432220 1.391969 1.397812 2.155966 2.158884 3.730087 4.892196 4.344185 4.832936 4.814596 5.072436 5.167220 5.942200 6.419163 7.484934 6.486110 6.016012 6.931375 7.024747 7.939159 6.892848 0.000000 3.911697 3.415263 2.150587 2.161245 2.483745 2.493785 4.599790 5.697588 5.430271 5.899791 5.879972 6.121234 6.168643 6.953660 7.409352 8.488393 7.393215 7.015432 7.876004 7.891432 8.908904 7.809407 1.086108 0.000000 1.398432 2.416497 2.784747 1.396135 3.870499 2.153823 3.732473 4.898691 2.532958 3.347160 2.638680 3.405054 3.963405 4.063351 4.210115 5.246538 4.368965 3.657558 5.322487 5.491599 6.198142 5.592901 2.419580 3.406477 0.000000 2.145928 3.401354 3.871967 2.152507 4.957731 2.474588 4.611530 5.716852 2.716622 3.641907 2.400817 3.518228 4.309018 3.866754 3.625864 4.624650 3.710723 2.940350 5.196690 5.306502 5.970118 5.672300 3.402632 4.302477 1.087235 0.000000 5.306248 4.449021 5.290301 7.248227 5.063039 8.334701 3.020100 1.806166 5.123858 4.392369 6.096930 5.147248 4.328701 6.329023 7.620024 8.112651 8.380020 7.643622 6.716476 7.554309 7.234107 5.993168 6.655909 7.398964 6.665098 7.423895 0.000000 0.5387817 0.2717601 0.1913888 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 27 MxSgA2= 27. 1 1.07055742e-01 -5.71317750e-01 4.61143977e-02 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 6 6 6 6 1 1 6 6 6 1 1 6 1 6 6 1 1 1 6 1 1 1 6 1 6 1 35 -0.004980550 0.001565033 0.003700241 0.000449661 -0.006128639 0.000676748 0.004846447 0.001047761 -0.002514341 -0.000726501 -0.001234407 0.000633955 0.000292869 0.000191898 0.000200572 -0.000004690 -0.000431621 0.000068583 0.006396282 0.071951128 -0.002924580 -0.003810801 -0.020014840 0.001341760 -0.000643292 0.001624353 -0.000305117 0.000412688 -0.000159389 0.000452432 0.000555578 -0.000183763 -0.000077215 0.001660291 -0.001202136 -0.000244372 0.000084700 -0.000470859 0.000746866 -0.000397761 0.000241266 -0.001783629 0.000090264 0.000198721 0.000051020 0.000377706 -0.000227059 0.000153871 -0.000116305 -0.000248166 0.000237111 -0.000200637 0.000132092 -0.000042090 -0.000197760 -0.000471674 -0.000036359 0.000019229 0.000260530 0.000320619 0.000450835 0.000169323 0.000120897 0.000036678 0.000011312 0.000044436 0.001330457 -0.002891649 -0.002058653 -0.000509837 -0.000456277 0.000154935 -0.001558522 -0.000988696 0.001160912 0.000279715 -0.000519225 -0.000279446 -0.004136744 -0.041765019 0.000200844 0.071951128 0.009655309 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -516.316922624351 -516.316954021849 -0.000031397497 -516.316954421117 -0.000000399269 -516.316954423735 -0.000000002618 -516.316954448350 -0.000000024615 -516.316954449307 -0.000000000957 -516.316954449618 -0.000000000311 -516.316954449616 0.000000000002 -516.316954450 8 5.041223214908e+02 -2.708721031047e+03 9.297849513748e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=309947063. IVT= 188509 IEndB= 188509 NGot= 2952790016 MDV= 2651704262 LenX= 2651704262 LenY= 2651648596 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT10262.800S 2022-10-19T17:07:04.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C C H H C C C H H C H C C H H H C H H H C H C H Br 0.198337 -0.046962 -0.137866 -0.121978 0.155875 0.147701 0.315245 -0.386685 -0.393498 0.165599 0.160929 -0.184380 0.125767 0.195373 -0.518873 0.153981 0.159476 0.157171 -0.512130 0.154631 0.152378 0.155229 -0.151342 0.149953 -0.221747 0.144898 -0.017082 0.00000 -10.19047 -10.18809 -10.18700 -10.18523 -10.18296 -10.17096 -10.16941 -10.16767 -0.86942 -0.83715 -0.81163 -0.78265 -0.77027 -0.72451 -0.71025 -0.68767 -0.64413 -0.62170 -0.59159 -0.53504 -0.51329 -0.48975 -0.47631 -0.46782 -0.44758 -0.43857 -0.43183 -0.42827 -0.41528 -0.38654 -0.38105 -0.38009 -0.37053 -0.36246 -0.35910 -0.35602 -0.35368 -0.34422 -0.32741 -0.29739 -0.26312 -0.25271 -0.23384 -0.22576 -0.03521 -0.00770 -0.00229 0.03444 0.04068 0.08174 0.08985 0.10622 0.11927 0.13364 0.15094 0.15759 0.16526 0.17166 0.17800 0.18232 0.18794 0.19821 0.20086 0.22844 0.24073 0.24342 0.25501 0.26306 0.31139 0.32694 0.33505 0.33932 0.35170 0.36983 0.43222 0.46903 0.47598 0.48226 0.48405 0.49299 0.50366 0.51021 0.51904 0.52404 0.53073 0.53825 0.54176 0.54742 0.54743 0.55673 0.56440 0.57392 0.58037 0.58668 0.59457 0.60904 0.61718 0.63120 0.63419 0.64394 0.65142 0.66688 0.68216 0.69940 0.70717 0.71893 0.73577 0.73988 0.76959 0.80064 0.80408 0.80911 0.82880 0.83229 0.84134 0.84413 0.85563 0.86678 0.88921 0.89058 0.89769 0.90791 0.91218 0.92080 0.94174 0.94734 0.95636 0.95869 0.98062 0.98843 1.00076 1.01872 1.02815 1.06399 1.09480 1.13565 1.15071 1.17608 1.19541 1.21991 1.22656 1.24765 1.27350 1.30781 1.36531 1.36618 1.41522 1.42913 1.43925 1.44333 1.46677 1.48521 1.48908 1.50349 1.53660 1.54571 1.57620 1.59848 1.68587 1.69300 1.75142 1.77670 1.80142 1.80435 1.82779 1.85090 1.86120 1.87956 1.89407 1.90739 1.91352 1.92822 1.94037 1.97207 2.00335 2.02300 2.04060 2.06057 2.08159 2.09966 2.11619 2.12148 2.14784 2.18384 2.21083 2.22757 2.23627 2.26930 2.28279 2.29083 2.31705 2.32228 2.37874 2.38985 2.42446 2.46138 2.48203 2.49622 2.51949 2.57051 2.61784 2.62733 2.65091 2.69232 2.72740 2.74773 2.76944 2.77411 2.86358 2.89303 2.89779 3.05538 3.17100 3.30538 3.51036 19.75247 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C C H H C C C H H C H C C H H H C H H H C H C H Br 0.180822 -0.038573 -0.143150 -0.122714 0.153464 0.148062 0.433707 -0.456997 -0.403157 0.161402 0.157320 -0.171022 0.127368 0.188133 -0.518920 0.157530 0.158808 0.156658 -0.512045 0.154444 0.153940 0.155585 -0.151295 0.148703 -0.209836 0.144658 -0.052898 0.00000 2.47786951e-01 -4.91287144e-01 1.58641957e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6298 -1.2487 0.4032 1.4555 -85.3605 -79.4054 -92.3655 -0.6559 -2.3541 -2.9109 0.3499 6.3051 -6.6550 -0.6559 -2.3541 -2.9109 33.4995 136.2586 62.9616 1.9050 31.1430 37.5714 12.7057 50.5743 17.7924 11.5219 -2623.7119 -2472.1187 -581.2228 173.1205 -177.6128 143.6489 190.0560 -139.2377 298.1018 -889.0003 -553.7299 -537.5782 67.7157 -62.9713 45.4035 0 -516.3169544 6.86E-9 4.775E-6 0.2601762,4.687678,-4.9478541,-0.4876571,-1.7502459,-2.1641882 C01 [X(C13H13Br1)] 0.247787 -0.4912871 0.158642 -0.000013625 0.000011910 -0.000005167 0.000009290 -0.000001605 -0.000001074 -0.000005982 -0.000012676 0.000001263 0.000011998 -0.000003702 -0.000007860 -0.000000052 -0.000000669 -0.000001460 -0.000000203 -0.000001256 -0.000004030 -0.000003252 0.000002770 0.000010495 0.000002606 -0.000003741 -0.000002639 0.000003588 0.000003501 -0.000000447 0.000000184 0.000001760 0.000001823 0.000000445 0.000000451 -0.000001073 0.000007637 -0.000005333 -0.000000250 -0.000001558 0.000001649 -0.000001636 0.000001545 0.000003288 0.000007204 -0.000006905 -0.000004385 0.000003106 0.000001928 0.000004126 -0.000002678 0.000004354 0.000000751 -0.000002354 -0.000002783 0.000002017 0.000000534 -0.000000060 -0.000000164 0.000002436 -0.000003453 -0.000002353 0.000000279 0.000000441 -0.000000037 0.000004186 -0.000001785 -0.000001373 0.000002376 -0.000002834 0.000010338 -0.000004670 -0.000000147 -0.000002758 -0.000003138 -0.000002851 -0.000011328 0.000005252 0.000004863 0.000002947 -0.000003796 -0.000003387 0.000005871 0.000003317 236.04309999999998 AuxInfo=1/0/N:15,19,4,23,25,3,12,9,7,8,14,1,2,27/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.3,12.3,13.3/rA:27nC3C3C3C3HHC2C2CHHC3HC3CHHHCHHHC3HC3HBr/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;s3s4;s23;s1s4;s25;s8;/rC:-.4761,-1.7421,-.4711;-1.5761,-.8882,-.2106;-2.7086,-1.3829,.4666;-1.6722,-3.5541,.6384;-3.5439,-.7151,.6544;-1.7013,-4.5903,.9637;-1.549,.4783,-.6277;-1.5173,1.6395,-.9799;.7727,-1.2284,-1.1666;.4807,-.5407,-1.9708;1.2909,-2.0678,-1.6385;1.676,-.4954,-.1989;1.2672,.4499,.1583;2.8669,-.8886,.2778;3.5658,-2.1763,-.0853;4.5603,-1.9709,-.5048;3.7285,-2.787,.8137;3.0151,-2.7849,-.8063;3.6254,-.0304,1.2636;3.8076,-.5779,2.1993;4.6135,.2428,.8671;3.0884,.892,1.5074;-2.7567,-2.7085,.8888;-3.6349,-3.0797,1.4089;-.5485,-3.068,-.0326;.2926,-3.7302,-.2229;-1.466,3.3685,-1.4998; Gaussian 09 GINC-KIMIK6003 EGARCIA opt freq EM64L-G09RevD.01 RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.04309999999998 AuxInfo=1/0/N:15,19,4,23,25,3,12,9,7,8,14,1,2,27/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.3,12.3,13.3/rA:27nC3C3C3C3HHC2C2CHHC3HC3CHHHCHHHC3HC3HBr/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;s3s4;s23;s1s4;s25;s8;/rC:-.4761,-1.7421,-.4711;-1.5761,-.8882,-.2106;-2.7086,-1.3829,.4666;-1.6722,-3.5541,.6384;-3.5439,-.7151,.6544;-1.7013,-4.5903,.9637;-1.549,.4783,-.6277;-1.5173,1.6395,-.9799;.7727,-1.2284,-1.1666;.4807,-.5407,-1.9708;1.2909,-2.0678,-1.6385;1.676,-.4954,-.1989;1.2672,.4499,.1583;2.8669,-.8886,.2778;3.5658,-2.1763,-.0853;4.5603,-1.9709,-.5048;3.7285,-2.787,.8137;3.0151,-2.7849,-.8063;3.6254,-.0304,1.2636;3.8076,-.5779,2.1993;4.6135,.2428,.8671;3.0884,.892,1.5074;-2.7567,-2.7085,.8888;-3.6349,-3.0797,1.4089;-.5485,-3.068,-.0326;.2926,-3.7302,-.2229;-1.466,3.3685,-1.4998; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 12 12 12 12 1 1 12 12 12 1 1 12 1 12 12 1 1 1 12 1 1 1 12 1 12 1 79 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 78.9183361 0 0 0 0 1 1 0 0 0 1 1 0 1 0 0 1 1 1 0 1 1 1 0 1 0 1 3 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-28891.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 4 7 8 9 9 9 12 12 14 14 15 15 15 19 19 19 23 25 2 9 25 3 7 5 23 6 23 25 8 27 10 11 12 13 14 15 19 16 17 18 20 21 22 24 26 1.4167 1.519 1.3984 1.4092 1.429 1.0858 1.392 1.0865 1.3978 1.3961 1.2139 1.8062 1.0977 1.0935 1.5132 1.0901 1.3417 1.5095 1.5112 1.0987 1.0989 1.0925 1.0992 1.0992 1.0949 1.0861 1.0872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 9 1 1 3 2 2 5 6 6 23 1 1 1 10 10 11 9 9 13 12 12 15 14 14 14 16 16 17 14 14 14 20 20 21 3 3 4 1 1 4 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 25 25 25 9 25 25 3 7 7 5 23 23 23 25 25 10 11 12 11 12 12 13 14 14 15 19 19 16 17 18 17 18 18 20 21 22 21 22 22 4 24 24 4 26 26 121.2468 118.2732 120.4491 120.048 120.5271 119.4248 119.0374 120.5202 120.4424 120.169 119.835 119.9959 109.1872 109.123 111.2087 106.9107 108.8962 111.3992 113.935 127.9624 118.0749 125.1377 120.7208 114.141 110.5744 110.2334 113.6122 106.3939 107.9633 107.7614 110.8297 110.915 112.1801 106.3695 108.1446 108.1733 119.6664 119.9123 120.4213 121.4951 118.8511 119.6538 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 2 7 2 7 7 8 7 8 8 27 8 27 10 13 10 13 -1 -1 -2 -2 179.7378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8391 180.3359 180.1136 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 9 9 25 25 2 2 2 25 25 25 2 2 9 9 1 1 7 7 2 2 5 5 6 6 25 25 6 6 23 23 1 1 10 10 11 11 9 9 13 13 12 12 12 19 19 19 12 12 12 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 2 2 2 2 9 9 9 9 9 9 25 25 25 25 3 3 3 3 23 23 23 23 23 23 23 23 25 25 25 25 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 3 7 3 7 10 11 12 10 11 12 4 26 4 26 5 23 5 23 4 24 4 24 3 24 3 24 1 26 1 26 13 14 13 14 13 14 15 19 15 19 16 17 18 16 17 18 20 21 22 20 21 22 -178.3895 1.5098 -0.3988 179.5006 -39.8434 -156.3714 80.3453 142.2092 25.6812 -97.602 0.3822 -179.6826 178.3895 -1.6752 -179.7735 0.2066 0.3261 -179.6938 0.0155 -179.9346 179.9954 0.0452 -179.9563 -0.0064 -0.0378 179.912 179.7517 -0.1831 -0.167 179.8982 -68.5276 109.5029 51.8332 -130.1363 169.5017 -12.4678 0.7697 -178.9656 178.7295 -1.0058 122.4388 -120.1967 0.8643 -57.8106 59.554 -179.3851 121.0039 -121.0781 0.0114 -58.7589 59.1591 -179.7514 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 1.70e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00142 0.00180 0.00272 0.00352 0.01454 0.01620 0.01715 0.01769 0.01960 0.02117 0.02383 0.02471 0.02631 0.02767 0.02812 0.02947 0.03179 0.03912 0.05089 0.05584 0.05766 0.05874 0.06093 0.06240 0.08445 0.08794 0.10163 0.11217 0.11735 0.12094 0.12429 0.12472 0.12707 0.12868 0.13584 0.14496 0.14764 0.14984 0.15244 0.17099 0.17547 0.18010 0.19177 0.19291 0.19311 0.21510 0.21775 0.26200 0.27004 0.29068 0.30946 0.31205 0.32156 0.32750 0.32804 0.32893 0.33683 0.33779 0.34271 0.34557 0.34767 0.35377 0.35665 0.36105 0.36230 0.36334 0.36823 0.37923 0.42336 0.43813 0.46499 0.47216 0.50808 0.63722 1.05588 Angle between quadratic step and forces= 73.98 degrees. 1 2 0.00098067 0.00000046 0.00000036 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.67715 2.87046 2.64265 2.66298 2.70035 2.05191 2.63044 2.05316 2.64148 2.63831 2.29401 3.41316 2.07434 2.06640 2.85946 2.05999 2.53536 2.85248 2.85583 2.07633 2.07656 2.06447 2.07728 2.07716 2.06898 2.05245 2.05458 2.11616 2.06426 2.10223 2.09523 2.10359 2.08436 2.07759 2.10347 2.10212 2.09734 2.09152 2.09432 1.90568 1.90456 1.94096 1.86594 1.90060 1.94428 1.98854 2.23337 2.06080 2.18406 2.10698 1.99214 1.92989 1.92394 1.98291 1.85692 1.88431 1.88079 1.93434 1.93583 1.95791 1.85650 1.88748 1.88798 2.08857 2.09286 2.10175 2.12049 2.07434 2.08835 3.13702 3.13878 3.14746 3.14358 -3.11348 0.02635 -0.00696 3.13288 -0.69540 -2.72920 1.40229 2.48202 0.44822 -1.70348 0.00667 -3.13605 3.11348 -0.02924 -3.13764 0.00361 0.00569 -3.13625 0.00027 -3.14045 3.14151 0.00079 -3.14083 -0.00011 -0.00066 3.14006 3.13726 -0.00320 -0.00292 3.13982 -1.19603 1.91119 0.90466 -2.27131 2.95836 -0.21760 0.01343 -3.12354 3.11942 -0.01755 2.13696 -2.09783 0.01508 -1.00898 1.03941 -3.13086 2.11192 -2.11321 0.00020 -1.02554 1.03252 -3.13725 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00004 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00008 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00005 0.00002 0.00004 -0.00003 0.00005 -0.00003 -0.00001 0.00000 0.00001 -0.00004 0.00004 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00005 0.00011 -0.00016 0.00014 -0.00001 0.00006 -0.00008 0.00000 0.00032 0.00032 0.00032 0.00038 0.00039 0.00039 0.00005 0.00005 -0.00001 -0.00002 0.00004 0.00006 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00098 -0.00106 -0.00096 -0.00104 -0.00096 -0.00105 0.00016 0.00009 0.00007 0.00000 -0.00143 -0.00142 -0.00139 -0.00136 -0.00136 -0.00133 -0.00063 -0.00062 -0.00058 -0.00069 -0.00068 -0.00064 -0.00003 0.00002 0.00004 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00008 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00005 0.00002 0.00004 -0.00003 0.00005 -0.00003 -0.00001 0.00000 0.00001 -0.00004 0.00004 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00005 0.00011 -0.00016 0.00014 -0.00001 0.00006 -0.00008 0.00000 0.00032 0.00032 0.00032 0.00038 0.00039 0.00039 0.00005 0.00005 -0.00001 -0.00002 0.00004 0.00006 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00098 -0.00106 -0.00096 -0.00104 -0.00096 -0.00105 0.00016 0.00009 0.00007 0.00000 -0.00143 -0.00142 -0.00139 -0.00136 -0.00136 -0.00133 -0.00063 -0.00062 -0.00058 -0.00069 -0.00068 -0.00064 2.67712 2.87047 2.64269 2.66300 2.70035 2.05191 2.63041 2.05316 2.64151 2.63828 2.29401 3.41318 2.07432 2.06640 2.85947 2.05999 2.53536 2.85248 2.85582 2.07635 2.07654 2.06447 2.07728 2.07716 2.06898 2.05245 2.05458 2.11622 2.06427 2.10216 2.09522 2.10363 2.08433 2.07758 2.10348 2.10213 2.09733 2.09154 2.09431 1.90570 1.90454 1.94095 1.86594 1.90059 1.94429 1.98852 2.23336 2.06082 2.18401 2.10699 1.99217 1.92986 1.92398 1.98288 1.85692 1.88432 1.88081 1.93430 1.93587 1.95789 1.85651 1.88748 1.88799 2.08858 2.09287 2.10174 2.12049 2.07432 2.08838 3.13697 3.13889 3.14730 3.14372 -3.11350 0.02641 -0.00704 3.13287 -0.69508 -2.72887 1.40261 2.48240 0.44861 -1.70309 0.00672 -3.13601 3.11347 -0.02925 -3.13760 0.00366 0.00566 -3.13627 0.00026 -3.14046 3.14152 0.00080 -3.14084 -0.00012 -0.00068 3.14004 3.13725 -0.00320 -0.00292 3.13982 -1.19701 1.91012 0.90370 -2.27235 2.95740 -0.21865 0.01360 -3.12345 3.11949 -0.01755 2.13553 -2.09925 0.01369 -1.01035 1.03805 -3.13219 2.11129 -2.11383 -0.00038 -1.02622 1.03184 -3.13790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.003340 0.000981 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.963664e-08 Grimme-D3 -0.0228154910 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.416688 0.000000 2.447874 1.409186 0.000000 2.438191 2.799458 2.411952 0.000000 3.425278 2.156433 1.085822 3.400499 0.000000 3.416429 3.885914 3.398382 1.086485 4.302111 0.000000 2.470931 1.428961 2.450774 4.228240 2.654725 5.314722 0.000000 3.574669 2.642882 3.556296 5.442129 3.510376 6.528611 1.213938 0.000000 1.518980 2.558676 3.848476 3.826814 4.713025 4.686323 2.931431 3.674727 0.000000 2.146674 2.729429 4.101469 4.530303 4.808268 5.456386 2.638520 3.118788 1.097693 0.000000 2.142730 3.413234 4.571242 4.021582 5.519250 4.699757 3.945740 4.697170 1.093491 1.760383 0.000000 2.501992 3.275813 4.522764 4.611602 5.293775 5.433803 3.395950 3.919812 1.513161 2.137855 2.166288 0.000000 2.870501 3.163993 4.388717 4.990162 4.974913 5.904572 2.923901 3.234781 2.194623 2.476433 3.093097 1.090098 0.000000 3.530564 4.469787 5.600525 5.276136 6.424195 5.919571 4.710427 5.214797 2.566584 3.297145 2.746996 1.341655 2.089250 0.000000 4.083444 5.302312 6.348376 5.464251 7.295901 5.888111 5.788094 6.418617 3.141547 3.968441 2.756668 2.531738 3.498572 1.509468 0.000000 5.041729 6.238164 7.357036 6.531223 8.282445 6.944444 6.583068 7.085025 3.916020 4.564854 3.461701 3.254185 4.140602 2.156717 1.098747 0.000000 4.519003 5.726593 6.597574 5.457695 7.563477 5.723412 6.371129 7.094302 3.884296 4.831951 3.531603 3.238733 4.118851 2.152513 1.098866 1.759627 0.000000 3.659014 5.003167 6.028778 4.964792 7.031212 5.351325 5.613444 6.336221 2.753333 3.579910 2.044383 2.720977 3.801225 2.189298 1.092472 1.772324 1.770148 0.000000 4.770921 5.474058 6.525654 6.393086 7.227679 7.018327 5.532641 5.853990 3.934376 4.539963 4.245337 2.481023 2.648354 1.511242 2.535404 2.786948 2.794968 3.499212 0.000000 5.180394 5.906652 6.790515 6.428215 7.513365 6.926373 6.148186 6.586233 4.578549 5.334730 4.825104 3.209648 3.416983 2.161860 2.798701 3.133548 2.608861 3.812153 1.099248 0.000000 5.624474 6.383751 7.511087 7.346973 8.216231 7.952673 6.345556 6.553524 4.588256 5.074210 4.759827 3.210947 3.426857 2.162881 2.803006 2.604871 3.156804 3.810771 1.099184 1.760004 0.000000 4.853725 5.280007 6.313760 6.571593 6.877352 7.300211 5.121998 5.287476 4.124197 4.577188 4.678435 2.613690 2.309215 2.175281 3.489930 3.796332 3.798183 4.344944 1.094858 1.776697 1.776967 0.000000 2.825593 2.432220 1.391969 1.397812 2.155966 2.158884 3.730087 4.892196 4.344185 4.832936 4.814596 5.072436 5.167220 5.942200 6.419163 7.484934 6.486110 6.016012 6.931375 7.024747 7.939159 6.892848 0.000000 3.911697 3.415263 2.150587 2.161245 2.483745 2.493785 4.599790 5.697588 5.430271 5.899791 5.879972 6.121234 6.168643 6.953660 7.409352 8.488393 7.393215 7.015432 7.876004 7.891432 8.908904 7.809407 1.086108 0.000000 1.398432 2.416497 2.784747 1.396135 3.870499 2.153823 3.732473 4.898691 2.532958 3.347160 2.638680 3.405054 3.963405 4.063351 4.210115 5.246538 4.368965 3.657558 5.322487 5.491599 6.198142 5.592901 2.419580 3.406477 0.000000 2.145928 3.401354 3.871967 2.152507 4.957731 2.474588 4.611530 5.716852 2.716622 3.641907 2.400817 3.518228 4.309018 3.866754 3.625864 4.624650 3.710723 2.940350 5.196690 5.306502 5.970118 5.672300 3.402632 4.302477 1.087235 0.000000 5.306248 4.449021 5.290301 7.248227 5.063039 8.334701 3.020100 1.806166 5.123858 4.392369 6.096930 5.147248 4.328701 6.329023 7.620024 8.112651 8.380020 7.643622 6.716476 7.554309 7.234107 5.993168 6.655909 7.398964 6.665098 7.423895 0.000000 0.5387817 0.2717601 0.1913888 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -516.316954449619 -516.316954450 1 5.041223193071e+02 -2.708721021602e+03 9.297849441134e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=309947063. IVT= 188509 IEndB= 188509 NGot= 2952790016 MDV= 2651704262 LenX= 2651704262 LenY= 2651648596 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2952789521 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=313861546. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.00D-14 1.19D-09 XBig12= 2.73D+02 9.28D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.00D-14 1.19D-09 XBig12= 3.44D+01 1.58D+00. 81 vectors produced by pass 2 Test12= 1.00D-14 1.19D-09 XBig12= 5.27D-01 1.15D-01. 81 vectors produced by pass 3 Test12= 1.00D-14 1.19D-09 XBig12= 6.96D-03 1.82D-02. 81 vectors produced by pass 4 Test12= 1.00D-14 1.19D-09 XBig12= 7.82D-06 3.79D-04. 56 vectors produced by pass 5 Test12= 1.00D-14 1.19D-09 XBig12= 6.00D-09 1.08D-05. 9 vectors produced by pass 6 Test12= 1.00D-14 1.19D-09 XBig12= 4.09D-12 2.26D-07. 2 vectors produced by pass 7 Test12= 1.00D-14 1.19D-09 XBig12= 3.68D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 472 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.520 -8.991 272.114 -9.889 -47.918 117.797 225.699 -13.409 331.026 -17.027 -59.734 147.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2413.100S 2022-10-19T17:10:30.000 -10.19047 -10.18809 -10.18700 -10.18523 -10.18296 -10.17096 -10.16941 -10.16767 -0.86942 -0.83715 -0.81163 -0.78265 -0.77027 -0.72451 -0.71025 -0.68767 -0.64413 -0.62170 -0.59159 -0.53504 -0.51329 -0.48975 -0.47631 -0.46782 -0.44758 -0.43857 -0.43183 -0.42827 -0.41528 -0.38654 -0.38105 -0.38009 -0.37053 -0.36246 -0.35910 -0.35602 -0.35368 -0.34422 -0.32741 -0.29739 -0.26312 -0.25271 -0.23384 -0.22576 -0.03521 -0.00770 -0.00229 0.03444 0.04068 0.08174 0.08985 0.10622 0.11927 0.13364 0.15094 0.15759 0.16526 0.17166 0.17800 0.18232 0.18794 0.19821 0.20086 0.22844 0.24073 0.24342 0.25501 0.26306 0.31139 0.32694 0.33505 0.33932 0.35170 0.36983 0.43222 0.46903 0.47598 0.48226 0.48405 0.49299 0.50366 0.51021 0.51904 0.52404 0.53073 0.53825 0.54176 0.54742 0.54743 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3.51036 19.75247 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C C H H C C C H H C H C C H H H C H H H C H C H Br 0.180821 -0.038573 -0.143150 -0.122713 0.153464 0.148062 0.433707 -0.456998 -0.403157 0.161403 0.157320 -0.171023 0.127368 0.188135 -0.518920 0.157530 0.158808 0.156658 -0.512045 0.154444 0.153940 0.155585 -0.151294 0.148703 -0.209835 0.144657 -0.052898 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 12 14 15 19 23 25 27 C C C C C C C C C C C C C Br 0.180821 -0.038573 0.010314 0.025349 0.433707 -0.456998 -0.084434 -0.043654 0.188135 -0.045924 -0.048076 -0.002591 -0.065177 -0.052898 0.00000 2.47787220e-01 -4.91291650e-01 1.58645367e-01 1.96519624e+02 -8.99093257e+00 2.72113874e+02 -9.88901839e+00 -4.79182602e+01 1.17797208e+02 -4.0884 -0.0005 -0.0005 0.0005 5.3012 8.2283 22.1249 31.7948 54.9507 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0425 31.7280 54.9461 75.6492 78.3493 150.5718 163.5948 191.1393 209.3586 239.6021 253.7295 282.5123 318.5756 380.1456 401.1969 411.0692 460.5733 470.1081 538.3795 540.2125 569.7743 604.7240 629.3997 747.7196 773.8285 787.3813 797.8145 862.2013 885.5444 903.1724 951.5029 961.1861 979.0317 994.5820 1030.1971 1036.3663 1074.7046 1116.7812 1121.6885 1137.1494 1192.9957 1202.4006 1215.2763 1253.0395 1270.9160 1314.5076 1338.2334 1354.9890 1405.5550 1438.5761 1447.1130 1490.2586 1495.0818 1502.4713 1513.3581 1515.8796 1523.8514 1528.6840 1618.0423 1653.0884 1751.0890 2294.7371 3022.2657 3030.9141 3047.5658 3066.8489 3072.5820 3110.9367 3119.6877 3142.4072 3153.7992 3185.6054 3196.8968 3206.9500 3218.6691 4.8915 3.0430 4.2659 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