Gaussian 16 GINC-CAMPUS-015-086 WILLIAM Title Card Required ES64L-G16RevA.03 5-Jun-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 9 9 31 31 108 (5D, 7F) def2SVP 21 21 C1[X(C4H4Se)] C1[X(C4H4Se)] RB3LYP def2SVP FOpt # opt freq b3lyp def2svp em=gd3bj 127.0028 0 1 AuxInfo=1/0/N:1;2;3;4;9;5;6;7;8/rA:9nC0C0C0C0H0H0H0H0Se0/rB:;;;;;;;;/rC:-.0073,-1.241,-.0001;-1.275,-.7152,-.0001;-1.275,.7152,0;-.0073,1.241,.0001;.2871,-2.2894,-.0001;-2.178,-1.3271,-.0001;-2.1781,1.3271,0;.2871,2.2894,.0001;1.1981,0,0; /home/william/g16/g16 Output=/home/william/Working/P11_heteroArom/1Hetero/Se_5.log mem=110GB chk=Se_5.chk # opt freq b3lyp def2svp em=gd3bj 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 2 2 3 3 4 4 2 5 9 3 6 4 7 8 9 1.3723 1.0889 1.7301 1.4305 1.0909 1.3723 1.0909 1.0889 1.7301 estimate D2E/DX2|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 2 2 5 1 1 3 2 2 4 3 3 8 1 1 1 1 2 2 2 3 3 3 4 4 4 9 5 9 9 3 6 6 4 7 7 8 9 9 4 128.2156 111.6398 120.1447 112.527 123.3537 124.1192 112.527 124.1193 123.3537 128.2155 111.6397 120.1448 91.6665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 5 5 9 9 2 5 1 1 6 6 2 2 7 7 3 8 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 2 2 2 2 9 9 3 3 3 3 4 4 4 4 9 9 3 6 3 6 4 4 4 7 4 7 8 9 8 9 1 1 -179.999 -0.0002 0.0015 -179.9997 -0.0006 179.9999 -0.0019 179.9992 179.9992 0.0003 -179.9991 0.0015 -0.0002 -179.9996 -0.0006 179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 115 A 108 A 208 115 325.0840907919 9 1.00e+00 60 F Berny optimization. local minimum Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01965 0.02170 0.02175 0.02723 0.02752 0.02956 0.09673 0.16000 0.16000 0.16232 0.20616 0.22000 0.26032 0.29131 0.34712 0.34864 0.34937 0.35198 0.41362 0.47066 0.57353 -4.56858998e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.58429 2.05813 3.53745 2.71148 2.06396 2.58429 2.06396 2.05813 3.53745 2.22591 1.94735 2.10993 2.00382 2.13660 2.14276 2.00382 2.14276 2.13660 2.22591 1.94735 2.10993 1.52244 3.14158 0.00000 -0.00002 3.14159 0.00001 3.14159 0.00002 -3.14158 -3.14158 -0.00000 3.14158 -0.00002 0.00000 3.14159 0.00001 3.14159 0.00004 -0.00001 -0.00012 -0.00010 -0.00002 0.00004 -0.00002 -0.00001 -0.00012 0.00006 0.00001 -0.00008 -0.00002 0.00008 -0.00006 -0.00002 -0.00006 0.00008 0.00006 0.00001 -0.00008 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 0.00004 0.00001 0.00045 -0.00004 -0.00010 -0.00004 0.00004 0.00001 0.00059 -0.00011 -0.00047 0.00002 0.00015 -0.00017 0.00002 -0.00017 0.00015 0.00059 -0.00011 -0.00047 0.00018 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00017 -0.00007 -0.00051 -0.00061 -0.00002 0.00017 -0.00002 -0.00007 -0.00051 0.00002 0.00019 -0.00021 -0.00012 0.00042 -0.00030 -0.00012 -0.00030 0.00042 0.00002 0.00019 -0.00021 -0.00013 0.00002 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00005 -0.00002 -0.00002 0.00001 0.00002 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00006 -0.00003 -0.00050 -0.00016 -0.00006 0.00006 -0.00006 -0.00003 -0.00050 0.00061 0.00008 -0.00069 -0.00010 0.00057 -0.00046 -0.00010 -0.00046 0.00057 0.00061 0.00008 -0.00069 0.00004 0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 2.58435 2.05810 3.53695 2.71133 2.06390 2.58435 2.06390 2.05810 3.53695 2.22652 1.94743 2.10924 2.00372 2.13717 2.14230 2.00372 2.14230 2.13717 2.22652 1.94743 2.10924 1.52249 -3.14158 -0.00000 0.00002 -3.14159 -0.00001 3.14159 -0.00002 3.14158 3.14158 0.00000 -3.14158 0.00002 -0.00000 -3.14159 -0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000046 0.001326 0.000449 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.281758e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 2 2 3 3 4 4 2 5 9 3 6 4 7 8 9 1.3675 1.0891 1.8719 1.4349 1.0922 1.3675 1.0922 1.0891 1.8719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 2 2 5 1 1 3 2 2 4 3 3 8 1 1 1 1 2 2 2 3 3 3 4 4 4 9 5 9 9 3 6 6 4 7 7 8 9 9 4 127.5353 111.5748 120.8899 114.8105 122.4182 122.7713 114.8105 122.7713 122.4182 127.5353 111.5748 120.8899 87.2295 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 5 5 9 9 2 5 1 1 6 6 2 2 7 7 3 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 2 2 2 2 9 9 3 3 3 3 4 4 4 4 9 3 6 3 6 4 4 4 7 4 7 8 9 8 9 1 -180.0006 0.0002 -0.0009 -180.0002 0.0003 180.0 0.0013 180.0005 180.0005 -0.0003 -180.0006 -0.0009 0.0002 -180.0002 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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 127.0028 AuxInfo=1/0/N:1;2;3;4;9;5;6;7;8/rA:9nC0C0C0C0H0H0H0H0Se0/rB:;;;;;;;;/rC:-.0073,-1.241,-.0001;-1.275,-.7152,-.0001;-1.275,.7152,0;-.0073,1.241,.0001;.2871,-2.2894,-.0001;-2.178,-1.3271,-.0001;-2.1781,1.3271,0;.2871,2.2894,.0001;1.1981,0,0; 0.000000 1.372332 0.000000 2.331022 1.430453 0.000000 2.481986 2.331021 1.372333 0.000000 1.088930 2.217650 3.386385 3.542608 0.000000 2.172430 1.090870 2.233102 3.362620 2.646320 0.000000 3.362620 2.233103 1.090870 2.172430 4.376753 2.654229 0.000000 3.542607 3.386384 2.217649 1.088930 4.578712 4.376751 2.646319 0.000000 1.730050 2.574381 2.574383 1.730054 2.463936 3.627603 3.627605 2.463940 0.000000 C4H4Se C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 127.0028 AuxInfo=1/0/N:1;2;3;4;9;5;6;7;8/rA:9nC0C0C0C0H0H0H0H0Se0/rB:;;;;;;;;/rC:-.3552,1.241,.0001;-1.6228,.7152,.0001;-1.6228,-.7152,0;-.3552,-1.241,-.0001;-.0607,2.2894,.0001;-2.5259,1.3271,.0001;-2.5259,-1.3271,0;-.0607,-2.2894,-.0001;.8502,0,0; 7.9771842 3.7406453 2.5465310 -453.84835 -58.06672 -52.13402 -52.13273 -52.13247 -10.19734 -10.19733 -10.18830 -10.18808 -7.83361 -5.78059 -5.77625 -5.77322 -2.13456 -2.13325 -2.12991 -2.12678 -2.12638 -0.87840 -0.72328 -0.71448 -0.55125 -0.54687 -0.51064 -0.41134 -0.39041 -0.38029 -0.37940 -0.33393 -0.24296 -0.24127 -0.00999 0.04587 0.05750 0.07136 0.10935 0.11374 0.14144 0.15131 0.24955 0.26528 0.30122 0.37923 0.39687 0.39922 0.43793 0.44245 0.46208 0.48410 0.50503 0.50608 0.51798 0.54306 0.58315 0.59250 0.61402 0.63461 0.63468 0.63802 0.66989 0.70512 0.70543 0.74294 0.74648 0.81810 0.83214 0.93628 0.96459 1.07700 1.16287 1.19177 1.25068 1.25671 1.28154 1.54345 1.59126 1.62306 1.65372 1.71491 1.75263 1.77332 1.79589 1.91073 1.93507 1.96129 1.96326 2.00825 2.04701 2.05066 2.14585 2.15927 2.29459 2.36466 2.36638 2.42808 2.52832 2.66870 2.68318 2.69608 2.72604 3.00369 3.01395 3.12876 3.13125 3.30998 3.39397 3.41449 3.48258 1-A. 0.0611 0.0000 -0.0000 0.0611 -39.6806 -37.2347 -44.6843 0.0000 -0.0001 0.0005 0.8526 3.2985 -4.1511 0.0000 -0.0001 0.0005 20.8905 -0.0000 -0.0006 9.8409 -0.0000 0.0000 11.7680 -0.0000 -0.0002 -0.0000 -329.4007 -208.0336 -51.9363 0.0000 0.0019 0.0000 -0.0029 0.0029 -0.0060 -89.2166 -72.4319 -51.8787 -0.0011 0.0006 -0.0000 0 0 0 0 0 0 0 0 0 127.0028 AuxInfo=1/0/N:1;2;3;4;9;5;6;7;8/rA:9nC0C0C0C0H0H0H0H0Se0/rB:;;;;;;;;/rC:-.0202,-1.2913,-.0001;-1.2615,-.7174,-.0001;-1.2615,.7174,0;-.0202,1.2913,.0001;.2198,-2.3536,-.0001;-2.1798,-1.3086,-.0001;-2.1798,1.3086,0;.2197,2.3536,.0001;1.3351,0,0; 0.000000 1.367545 0.000000 2.361306 1.434856 0.000000 2.582548 2.361306 1.367545 0.000000 1.089115 2.207080 3.409614 3.652800 0.000000 2.159753 1.092198 2.224469 3.379895 2.617261 0.000000 3.379895 2.224469 1.092198 2.159753 4.378373 2.617243 0.000000 3.652800 3.409614 2.207080 1.089115 4.707279 4.378373 2.617261 0.000000 1.871938 2.693883 2.693883 1.871938 2.604549 3.750653 3.750653 2.604549 0.000000 C4H4Se C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 127.0028 AuxInfo=1/0/N:1;2;3;4;9;5;6;7;8/rA:9nC0C0C0C0H0H0H0H0Se0/rB:;;;;;;;;/rC:-.441,1.2913,.0001;-1.6824,.7174,.0001;-1.6824,-.7174,0;-.441,-1.2913,-.0001;-.2011,2.3536,.0001;-2.6007,1.3086,.0001;-2.6007,-1.3086,0;-.2011,-2.3536,-.0001;.9142,0,0; 7.5443312 3.3456441 2.3177874 1 2 3 4 5 6 7 8 9 6 6 6 6 1 1 1 1 34 -0.042250404 -0.055724545 -0.000002744 -0.010264222 0.004297919 -0.000003186 -0.010262899 -0.004298199 0.000002790 -0.042249884 0.055721967 0.000001286 -0.003601782 -0.001312297 0.000000189 -0.000565302 0.000498257 -0.000000177 -0.000565500 -0.000498186 0.000000180 -0.003601430 0.001312695 -0.000000308 0.113361423 0.000002389 0.000001971 0.113361423 0.029128881 8 -2556.00565548 PT360.100S Thu Jun 5 16:08:10 2025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 C C C C H H H H Se -0.127723 0.013727 0.013727 -0.127723 0.023413 -0.008685 -0.008685 0.023413 0.198535 -0.00000 -453.84967 -58.06651 -52.13425 -52.13301 -52.13189 -10.20999 -10.20999 -10.19305 -10.19285 -7.83088 -5.77812 -5.77415 -5.76905 -2.13134 -2.13077 -2.12613 -2.12293 -2.12260 -0.84874 -0.71248 -0.71149 -0.56241 -0.53457 -0.50691 -0.41293 -0.39651 -0.36688 -0.36467 -0.33247 -0.24220 -0.23977 -0.02329 0.01237 0.06083 0.07042 0.08444 0.10743 0.13888 0.13945 0.25573 0.26878 0.30260 0.37327 0.39500 0.39569 0.43685 0.43990 0.46191 0.48169 0.48863 0.49956 0.49981 0.55029 0.57219 0.58908 0.60445 0.61921 0.63309 0.64527 0.66178 0.69341 0.70082 0.74454 0.75044 0.80326 0.81524 0.88126 0.94507 1.02612 1.15948 1.18746 1.25201 1.25406 1.27797 1.50864 1.55564 1.63014 1.65938 1.72062 1.73930 1.76345 1.77584 1.86332 1.92735 1.93687 1.95050 2.00936 2.03768 2.04694 2.13035 2.13512 2.30027 2.35644 2.36234 2.42597 2.52393 2.65504 2.68930 2.69761 2.72137 3.01166 3.02409 3.11956 3.13458 3.24583 3.39229 3.40735 3.44131 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 C C C C H H H H Se -0.128667 0.025322 0.025322 -0.128667 0.029794 -0.003133 -0.003133 0.029793 0.153369 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2289 -0.0000 0.0000 0.2289 -39.1235 -36.9409 -45.3242 -0.0000 -0.0001 0.0005 1.3393 3.5219 -4.8613 -0.0000 -0.0001 0.0005 21.8270 0.0000 -0.0006 9.7314 0.0000 0.0000 12.1384 0.0000 -0.0002 -0.0002 -354.5008 -214.2215 -53.5004 -0.0000 0.0021 -0.0000 -0.0031 0.0032 -0.0064 -96.2267 -78.3935 -54.1561 -0.0010 0.0007 -0.0000 (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)|(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)|(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) 0 1-A -2556.0056555 5.33E-9 4.615E-5 0.9957731,2.6184748,-3.6142479,-0.0000069,0.0000805,0.0003554 C01 [X(C4H4Se1)] -0.09004 -0.0000003 -0.0000016 0.000047585 0.000075485 -0.000000836 -0.000019552 0.000039087 0.000001987 -0.000019551 -0.000039085 -0.000001990 0.000047586 -0.000075492 0.000000845 0.000062726 0.000025749 -0.000000171 -0.000020896 0.000063886 0.000000067 -0.000020896 -0.000063885 -0.000000067 0.000062724 -0.000025742 0.000000173 -0.000139725 -0.000000002 -0.000000008 127.0028 AuxInfo=1/0/N:1;2;3;4;9;5;6;7;8/rA:9nC0C0C0C0H0H0H0H0Se0/rB:;;;;;;;;/rC:-.0202,-1.2913,-.0001;-1.2615,-.7174,-.0001;-1.2615,.7174,0;-.0202,1.2913,.0001;.2198,-2.3536,-.0001;-2.1798,-1.3086,-.0001;-2.1798,1.3086,0;.2197,2.3536,.0001;1.3351,0,0; Gaussian 16 GINC-CAMPUS-015-086 WILLIAM Title Card Required ES64L-G16RevA.03 21 C1[X(C4H4Se)] RB3LYP def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2SVP Freq 0 0 0 0 0 0 0 0 0 127.0028 AuxInfo=1/0/N:1;2;3;4;9;5;6;7;8/rA:9nC0C0C0C0H0H0H0H0Se0/rB:;;;;;;;;/rC:-.0202,-1.2913,-.0001;-1.2615,-.7174,-.0001;-1.2615,.7174,0;-.0202,1.2913,.0001;.2198,-2.3536,-.0001;-2.1798,-1.3086,-.0001;-2.1798,1.3086,0;.2197,2.3536,.0001;1.3351,0,0; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 2 2 3 3 4 4 2 5 9 3 6 4 7 8 9 1.3675 1.0891 1.8719 1.4349 1.0922 1.3675 1.0922 1.0891 1.8719 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 8 1 1 1 1 2 2 2 3 3 3 4 4 4 9 5 9 9 3 6 6 4 7 7 8 9 9 4 127.5353 111.5748 120.8899 114.8105 122.4182 122.7713 114.8105 122.7713 122.4182 127.5353 111.5748 120.8899 87.2295 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 5 5 9 9 2 5 1 1 6 6 2 2 7 7 3 8 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 2 2 2 2 9 9 3 3 3 3 4 4 4 4 9 9 3 6 3 6 4 4 4 7 4 7 8 9 8 9 1 1 179.9994 0.0002 -0.0009 179.9998 0.0003 180.0 0.0013 -179.9995 -179.9995 -0.0003 179.9994 -0.0009 0.0002 179.9998 0.0003 180.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.01461 0.01520 0.01763 0.02564 0.03958 0.04966 0.08842 0.09188 0.10513 0.10891 0.15764 0.18853 0.22693 0.24901 0.36016 0.36181 0.36968 0.37021 0.39935 0.47835 0.51510 Angle between quadratic step and forces= 24.99 degrees. 1 2 0.00050458 0.00000016 0.00000016 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 2.58429 2.05813 3.53745 2.71148 2.06396 2.58429 2.06396 2.05813 3.53745 2.22591 1.94735 2.10993 2.00382 2.13660 2.14276 2.00382 2.14276 2.13660 2.22591 1.94735 2.10993 1.52244 3.14158 0.00000 -0.00002 3.14159 0.00001 3.14159 0.00002 -3.14158 -3.14158 -0.00000 3.14158 -0.00002 0.00000 3.14159 0.00001 3.14159 0.00004 -0.00001 -0.00012 -0.00010 -0.00002 0.00004 -0.00002 -0.00001 -0.00012 0.00006 0.00001 -0.00008 -0.00002 0.00008 -0.00006 -0.00002 -0.00006 0.00008 0.00006 0.00001 -0.00008 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00003 -0.00058 -0.00022 -0.00005 0.00010 -0.00005 -0.00003 -0.00058 0.00067 -0.00001 -0.00066 -0.00006 0.00068 -0.00061 -0.00006 -0.00061 0.00068 0.00067 -0.00001 -0.00066 0.00014 0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00010 -0.00003 -0.00058 -0.00022 -0.00005 0.00010 -0.00005 -0.00003 -0.00058 0.00067 -0.00001 -0.00066 -0.00006 0.00068 -0.00061 -0.00006 -0.00061 0.00068 0.00067 -0.00001 -0.00066 0.00014 0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 2.58439 2.05810 3.53687 2.71126 2.06390 2.58439 2.06390 2.05810 3.53687 2.22658 1.94734 2.10926 2.00376 2.13728 2.14215 2.00376 2.14215 2.13728 2.22658 1.94734 2.10926 1.52258 -3.14159 0.00000 -0.00000 3.14159 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 -3.14159 -0.00000 0.00000 3.14159 -0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000046 0.001423 0.000505 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.658625e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 2 2 3 3 4 4 2 5 9 3 6 4 7 8 9 1.3675 1.0891 1.8719 1.4349 1.0922 1.3675 1.0922 1.0891 1.8719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 2 2 5 1 1 3 2 2 4 3 3 8 1 1 1 1 2 2 2 3 3 3 4 4 4 9 5 9 9 3 6 6 4 7 7 8 9 9 4 127.5353 111.5748 120.8899 114.8105 122.4182 122.7713 114.8105 122.7713 122.4182 127.5353 111.5748 120.8899 87.2295 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 5 5 9 9 2 5 1 1 6 6 2 2 7 7 3 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 2 2 2 2 9 9 3 3 3 3 4 4 4 4 9 3 6 3 6 4 4 4 7 4 7 8 9 8 9 1 -180.0006 0.0002 -0.0009 179.9998 0.0003 180.0 0.0013 -179.9995 -179.9995 -0.0003 -180.0006 -0.0009 0.0002 179.9998 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 = 0.0|-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 def2SVP (5D, 7F) 115 A 108 A 108 208 115 31 31 310.2999712847 9 9 9 1.00e+00 60 F 0.000000 1.367545 0.000000 2.361306 1.434856 0.000000 2.582548 2.361306 1.367545 0.000000 1.089115 2.207080 3.409614 3.652800 0.000000 2.159753 1.092198 2.224469 3.379895 2.617261 0.000000 3.379895 2.224469 1.092198 2.159753 4.378373 2.617243 0.000000 3.652800 3.409614 2.207080 1.089115 4.707279 4.378373 2.617261 0.000000 1.871938 2.693883 2.693883 1.871938 2.604549 3.750653 3.750653 2.604549 0.000000 C4H4Se C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 127.0028 AuxInfo=1/0/N:1;2;3;4;9;5;6;7;8/rA:9nC0C0C0C0H0H0H0H0Se0/rB:;;;;;;;;/rC:-.441,1.2913,.0001;-1.6824,.7174,.0001;-1.6824,-.7174,0;-.441,-1.2913,-.0001;-.2011,2.3536,.0001;-2.6007,1.3086,.0001;-2.6007,-1.3086,0;-.2011,-2.3536,-.0001;.9142,0,0; 7.5443312 3.3456441 2.3177874 1 -2556.00565548 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=50974248. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 7.96D-15 3.33D-09 XBig12= 1.10D+02 7.54D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.96D-15 3.33D-09 XBig12= 2.37D+01 1.33D+00. 27 vectors produced by pass 2 Test12= 7.96D-15 3.33D-09 XBig12= 5.10D-01 1.75D-01. 27 vectors produced by pass 3 Test12= 7.96D-15 3.33D-09 XBig12= 4.62D-03 1.30D-02. 27 vectors produced by pass 4 Test12= 7.96D-15 3.33D-09 XBig12= 6.50D-06 6.65D-04. 24 vectors produced by pass 5 Test12= 7.96D-15 3.33D-09 XBig12= 5.21D-09 1.72D-05. 3 vectors produced by pass 6 Test12= 7.96D-15 3.33D-09 XBig12= 4.38D-12 4.08D-07. 2 vectors produced by pass 7 Test12= 7.96D-15 3.33D-09 XBig12= 2.63D-15 9.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 164 with 30 vectors. Isotropic polarizability for W= 0.000000 57.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT281.900S Thu Jun 5 16:08:18 2025 -453.84967 -58.06651 -52.13425 -52.13301 -52.13189 -10.20999 -10.20999 -10.19305 -10.19285 -7.83088 -5.77812 -5.77415 -5.76905 -2.13134 -2.13077 -2.12613 -2.12293 -2.12260 -0.84874 -0.71248 -0.71149 -0.56241 -0.53457 -0.50691 -0.41293 -0.39651 -0.36688 -0.36467 -0.33247 -0.24220 -0.23977 -0.02329 0.01237 0.06083 0.07042 0.08444 0.10743 0.13888 0.13945 0.25573 0.26878 0.30260 0.37327 0.39500 0.39569 0.43685 0.43990 0.46191 0.48169 0.48863 0.49956 0.49981 0.55029 0.57219 0.58908 0.60445 0.61921 0.63309 0.64527 0.66178 0.69341 0.70082 0.74454 0.75044 0.80326 0.81524 0.88126 0.94507 1.02612 1.15948 1.18746 1.25201 1.25406 1.27797 1.50864 1.55564 1.63014 1.65938 1.72062 1.73930 1.76345 1.77584 1.86332 1.92735 1.93687 1.95050 2.00936 2.03768 2.04694 2.13035 2.13512 2.30027 2.35644 2.36234 2.42597 2.52393 2.65504 2.68930 2.69761 2.72137 3.01166 3.02409 3.11956 3.13458 3.24583 3.39229 3.40735 3.44131 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 C C C C H H H H Se -0.128667 0.025322 0.025322 -0.128667 0.029793 -0.003133 -0.003133 0.029793 0.153369 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 9 C C C C Se -0.098873 0.022189 0.022189 -0.098873 0.153369 0.00000 76.150 -0.000 66.377 -0.001 0.002 30.940 141.466 -0.000 118.482 -0.002 0.004 49.330 -0.0167 -0.0151 -0.0148 6.2888 10.2341 13.3959 405.3763 465.8022 560.3150 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 405.3762 465.8022 560.3150 631.2882 689.0793 708.7356 770.7672 835.8868 897.2477 940.3524 1036.3026 1086.3341 1090.4774 1256.1964 1373.2024 1482.4239 1575.9202 3189.4220 3202.4033 3246.1981 3248.2979 4.2633 9.2038 2.7942 5.9048 1.2929 1.1059 4.3679 3.9489 1.2418 1.3548 1.8589 1.0490 1.1571 1.3614 2.2100 7.0145 4.9400 1.0880 1.0947 1.0962 1.0998 0.4128 1.1766 0.5169 1.3865 0.3617 0.3273 1.5289 1.6256 0.5890 0.7058 1.1762 0.7294 0.8107 1.2658 2.4553 9.0822 7.2285 6.5209 6.6148 6.8057 6.8372 2.5077 0.1172 0.0000 0.7449 0.0000 108.0866 19.2888 1.1933 0.1580 0.0000 2.3887 2.7340 1.7170 18.3342 1.1723 16.3719 0.2213 3.4776 4.1771 0.0000 1.3288 0.00 -0.00 0.33 -0.00 0.00 -0.15 -0.00 0.00 -0.15 0.00 -0.00 0.33 0.00 -0.00 0.50 -0.00 0.00 -0.34 -0.00 0.00 -0.34 0.00 -0.00 0.50 -0.00 0.00 -0.06 -0.29 -0.12 -0.00 -0.34 -0.00 0.00 -0.34 0.00 0.00 -0.29 0.12 0.00 -0.40 -0.09 0.00 -0.28 0.10 0.00 -0.28 -0.10 -0.00 -0.40 0.09 0.00 0.21 -0.00 -0.00 -0.00 0.00 -0.19 0.00 -0.00 0.22 -0.00 0.00 -0.22 0.00 -0.00 0.19 0.00 -0.00 0.06 0.00 -0.00 0.64 -0.00 0.00 -0.64 -0.00 0.00 -0.06 0.00 -0.00 -0.00 0.26 -0.24 -0.00 0.21 -0.11 -0.00 -0.21 -0.11 -0.00 -0.26 -0.24 -0.00 0.27 -0.25 -0.00 0.39 0.17 0.00 -0.39 0.17 0.00 -0.27 -0.25 -0.00 0.00 0.11 0.00 0.00 -0.00 0.06 0.00 -0.00 0.10 -0.00 0.00 -0.10 -0.00 0.00 -0.06 -0.00 0.00 -0.69 -0.00 0.00 -0.11 0.00 -0.00 0.11 0.00 -0.00 0.69 -0.00 -0.00 0.00 -0.00 0.00 -0.05 0.00 0.00 -0.05 -0.00 0.00 -0.05 -0.00 0.00 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