%mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) C4H6 isomer. CH3-CH=C=CH2. C1 symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -155.975820. Local minimum. 0 1 H,0,0.6100829603,1.9819154358,-1.4739120148 C,0,0.3789334982,1.6897887552,-0.4413640376 H,0,1.3208288218,1.5212777454,0.0877766588 C,0,-0.4936180697,0.457144076,-0.4146275895 H,0,-0.1330264378,2.5404920821,0.0267432972 C,0,-0.1774039751,-0.6740356521,0.1630505061 H,0,-1.458859024,0.5294388482,-0.9194761822 C,0,0.1419460478,-1.8027319298,0.741356184 H,0,0.6708536354,-2.5902080601,0.206707892 H,0,-0.1090249631,-2.0039075476,1.7816699714 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) C5H8 isoprene H2C=CHC(CH3)=CH2 trans b3lyp/6-31g* opt(z-matrix) = -195.3104538 0 1 c1 c2 c1 rc2 c3 c2 rc3 c1 ac3 c4 c3 rc4 c2 ac4 c1 tc4 c5 c2 rc5 c1 ac5 c3 tc5 h1 c1 rh1 c2 ah1 c3 th1 h2 c1 rh2 c2 ah2 h1 th2 h3 c3 rh3 c2 ah3 c1 th3 h4 c4 rh4 c3 ah4 c2 th4 h5 c4 rh5 c3 ah5 h4 th5 h6 c5 rh6 c2 ah6 c3 th6 h7 c5 rh7 c2 ah7 h6 th7 h8 c5 rh8 c2 ah8 h6 th8 rc2=1.34418172 rc3=1.4680077 ac3=119.7946881 rc4=1.34033481 ac4=126.07811543 tc4=179.99850479 rc5=1.50955762 ac5=121.52198323 tc5=179.99655804 rh1=1.08724952 ah1=121.53586575 th1=0.00170877 rh2=1.08642877 ah2=121.86403618 th2=180.0000346 rh3=1.09001963 ah3=115.22088642 th3=-0.00142928 rh4=1.08595406 ah4=121.17485259 th4=179.99992428 rh5=1.08642718 ah5=122.46825453 th5=180.00013757 rh6=1.0974223 ah6=111.18171663 th6=59.45393361 rh7=1.09370217 ah7=111.21034869 th7=120.53279496 rh8=1.09742244 ah8=111.17856336 th8=-118.94405436 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) cyclopentane twist c5h10 C2 symmetry. b3lyp/6-31g* = -196.5571199 0 1 x1 x2 x1 1.0 x3 x1 1.0 x2 90.0 c1 x1 rc1 x2 90.0 x3 0.0 c2 x1 rc2 c1 90.0 x2 -90.0 c3 x1 rc2 c1 90.0 c2 180.0 c4 c2 rc4 x1 ac4 c1 tc4 c5 c3 rc4 x1 ac4 c1 tc4 h1 c1 rh1 c4 ah1 c2 th1 h2 c1 rh1 c5 ah1 c3 th1 h3 c2 rh3 c3 ah3 c4 th3 h4 c3 rh3 c2 ah3 c5 th3 h5 c2 rh5 c3 ah5 h3 th5 h6 c3 rh5 c2 ah5 h4 th5 h7 c4 rh7 c2 ah7 c1 th7 h8 c5 rh7 c3 ah7 c1 th7 h9 c4 rh9 c2 ah9 h7 th9 h10 c5 rh9 c3 ah9 h8 th9 rc1=2.33950398 rc2=0.76843002 rc4=1.54157226 ac4=103.32566883 tc4=20.74251248 rh1=1.09545949 ah1=110.82086364 th1=133.77684644 rh3=1.09587418 ah3=113.43353061 th3=122.67272009 rh5=1.09883753 ah5=109.60936959 th5=119.86379135 rh7=1.09720726 ah7=109.41503363 th7=118.14613877 rh9=1.09533019 ah9=112.71625815 th9=118.66031005 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) n-pentane c5h12 b3lyp/6-31g* opt(z-matrix) = -197.7717785 0 1 c1 x1 c1 1.0 x2 c1 1.0 x1 90.0 x3 c1 1.0 x2 90.0 x1 -90.0 c2 c1 rc2 x3 90.0 x1 tc2 c3 c1 rc2 x3 90.0 x1 -tc2 c4 c2 rc4 c1 ac4 c3 180.0 c5 c3 rc4 c1 ac4 c2 180.0 h1 c1 rh1 x2 90.0 x1 th1 h2 c1 rh1 x2 90.0 x1 -th1 h3 c2 rh3 c1 ah3 c3 th3 h4 c2 rh3 c1 ah3 c3 -th3 h5 c3 rh3 c1 ah3 c2 th3 h6 c3 rh3 c1 ah3 c2 -th3 h7 c4 rh7 c2 ah7 c1 th7 h8 c4 rh7 c2 ah7 c1 -th7 h9 c5 rh7 c3 ah7 c1 th7 h10 c5 rh7 c3 ah7 c1 -th7 h11 c4 rh11 c2 ah11 c1 180.0 h12 c5 rh11 c3 ah11 c1 180.0 rc2=1.53399629 tc2=123.16919251 rc4=1.53210381 ac4=113.21993399 rh1=1.10058351 th1=52.95412126 rh3=1.09945354 ah3=109.20997335 th3=57.74322602 rh7=1.09708671 ah7=111.16327084 th7=59.84561834 rh11=1.09602417 ah11=111.48098674 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) Neopentane. C(CH3)4. Td symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -197.773090. Local minimum. 0,1 C C,1,R1 C,1,R1,2,109.471221 C,1,R1,2,109.471221,3,120.000000,0 C,1,R1,2,109.471221,3,-120.000000,0 H,2,RH,1,A1,3,180.000000,0 H,2,RH,1,A1,6,120.000000,0 H,2,RH,1,A1,6,-120.000000,0 H,3,RH,1,A1,2,180.000000,0 H,3,RH,1,A1,9,120.000000,0 H,3,RH,1,A1,9,-120.000000,0 H,4,RH,1,A1,2,180.000000,0 H,4,RH,1,A1,12,120.000000,0 H,4,RH,1,A1,12,-120.000000,0 H,5,RH,1,A1,2,180.000000,0 H,5,RH,1,A1,15,120.000000,0 H,5,RH,1,A1,15,-120.000000,0 R1=1.54027323 RH=1.09713561 A1=111.17417482 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) 1,3-cyclohexadiene. C6H8. C2 symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -233.418932. Local minimum. 0,1 H,0,1.2618819395,0.2657003021,-2.036650136 C,0,0.7415685174,-0.2072186722,-1.1954355314 C,0,0.7210671533,0.1351578821,1.2603083351 C,0,-1.420943715,-0.1259006881,0.1138060987 C,0,-0.7210671533,-0.1351578821,1.2603083351 C,0,-0.7415685174,0.2072186722,-1.1954355314 C,0,1.420943715,0.1259006881,0.1138060987 H,0,1.2142551761,0.3244506405,2.2111746041 H,0,-2.4960230569,-0.2924499105,0.1159189892 H,0,-1.2142551761,-0.3244506405,2.2111746041 H,0,-0.8206860722,1.2952739405,-1.3625168716 H,0,2.4960230569,0.2924499105,0.1159189892 H,0,0.8206860722,-1.2952739405,-1.3625168716 H,0,-1.2618819395,-0.2657003021,-2.036650136 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) para-cyclohexadiene. C6H8. D2h symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -233.418497. Local minimum. 0,1 H,0,0.,0.8714241911,-2.1773101563 C,0,0.,0.,-1.5011222554 C,0,1.2554693308,0.,0.6673165064 C,0,-1.2554693308,0.,0.6673165064 C,0,0.,0.,1.5011222554 C,0,-1.2554693308,0.,-0.6673165064 C,0,1.2554693308,0.,-0.6673165064 H,0,2.201389329,0.,1.2075856782 H,0,2.201389329,0.,-1.2075856782 H,0,0.,0.8714241911,2.1773101563 H,0,-2.201389329,0.,-1.2075856782 H,0,-2.201389329,0.,1.2075856782 H,0,0.,-0.8714241911,-2.1773101563 H,0,0.,-0.8714241911,2.1773101563 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) C6H12. Cyclohexane (chair). D3d symmetry. b3lyp/6-31g* = -235.8804328 0,1 X C,1,xc C,1,xc,2,120. C,1,xc,2,120.,3,180.,0 X,1,xx,2,90.,3,90.,0 C,5,xc,1,90.,2,60.,0 C,5,xc,6,120.,1,90.,0 C,5,xc,6,120.,7,180.,0 H,2,cha,1,xcha,3,90.,0 H,2,chb,1,xchb,3,-90.,0 H,3,cha,1,xcha,4,90.,0 H,3,chb,1,xchb,4,-90.,0 H,4,cha,1,xcha,2,90.,0 H,4,chb,1,xchb,2,-90.,0 H,6,cha,5,xcha,7,-90.,0 H,6,chb,5,xchb,7,90.,0 H,7,cha,5,xcha,8,-90.,0 H,7,chb,5,xchb,8,90.,0 H,8,cha,5,xcha,6,-90.,0 H,8,chb,5,xchb,6,90.,0 xc=1.46713614 cha=1.10046482 chb=1.09771882 xchb=159.98045263 xcha=93.561303 xx=0.45848869 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) n-hexane c6h14 b3lyp/6-31g* opt(z-matrix) = -237.0854942 0 1 x1 x2 x1 1.0 c1 x1 rc1 x2 90.0 c2 x1 rc1 x2 90.0 c1 180.0 c3 c1 rc3 x1 ac3 x2 -90.0 c4 c2 rc3 x1 ac3 x2 -90.0 c5 c3 rc5 c1 ac5 c2 180.0 c6 c4 rc5 c2 ac5 c1 180.0 h1 c1 rh1 c2 ah1 c3 th1 h2 c1 rh1 c2 ah1 c3 -th1 h3 c2 rh1 c1 ah1 c4 th1 h4 c2 rh1 c1 ah1 c4 -th1 h5 c3 rh5 c1 ah5 c2 th5 h6 c3 rh5 c1 ah5 c2 -th5 h7 c4 rh5 c2 ah5 c1 th5 h8 c4 rh5 c2 ah5 c1 -th5 h9 c5 rh9 c3 ah9 c1 th9 h10 c5 rh9 c3 ah9 c1 -th9 h11 c6 rh9 c4 ah9 c2 th9 h12 c6 rh9 c4 ah9 c2 -th9 h13 c5 rh13 c3 ah13 c1 180.0 h14 c6 rh13 c4 ah13 c2 180.0 rc1=0.76687948 rc3=1.53413275 ac3=113.60659878 rc5=1.53210295 ac5=113.21426494 rh1=1.10050316 ah1=109.30454521 th1=122.24282751 rh5=1.09942258 ah5=109.21603417 th5=57.74327439 rh9=1.09712295 ah9=111.15799943 th9=59.83672299 rh13=1.09603413 ah13=111.49346015 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) 3-methyl pentane C6H14 b3lyp/6-31g* opt(z-matrix) = -237.0832105 0 1 c1 x1 c1 1.0 x2 c1 1.0 x1 90.0 x3 c1 1.0 x2 90.0 x1 -90.0 c2 c1 rc2 x3 90.0 x1 tc2 c3 c1 rc2 x3 90.0 x1 -tc2 c4 c2 rc4 c1 ac4 c3 tc4 c5 c3 rc4 c1 ac4 c2 -tc4 c6 c1 rc6 x2 90.0 x1 tc6 h1 c1 rh1 x2 90.0 x1 th1 h2 c2 rh2 c1 ah2 c4 th2 h3 c3 rh2 c1 ah2 c5 -th2 h4 c2 rh4 c1 ah4 c4 th4 h5 c3 rh4 c1 ah4 c5 -th4 h6 c4 rh6 c2 ah6 c1 th6 h7 c5 rh6 c3 ah6 c1 -th6 h8 c4 rh8 c2 ah8 h6 th8 h9 c5 rh8 c3 ah8 h7 -th8 h10 c4 rh10 c2 ah10 h6 th10 h11 c5 rh10 c3 ah10 h7 -th10 h12 c6 rh12 c1 ah12 h1 180.0 h13 c6 rh13 c1 ah13 h12 th13 h14 c6 rh13 c1 ah13 h12 -th13 rc2=1.543108 tc2=124.95885163 rc4=1.53332875 ac4=115.17639755 tc4=171.24113763 rc6=1.53675748 tc6=-49.44545843 rh1=1.10269438 th1=58.45488833 rh2=1.09900801 ah2=108.40058215 th2=-121.84056062 rh4=1.10038268 ah4=108.93559089 th4=123.31332065 rh6=1.09612349 ah6=110.83334262 th6=184.11805001 rh8=1.09734118 ah8=111.12015931 th8=119.52991561 rh10=1.09537631 ah10=112.189335 th10=-119.91569672 rh12=1.09854955 ah12=110.6581535 rh13=1.09502193 ah13=111.74204714 th13=119.9818443 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) C6H5-CH3 (Toluene. Cs) b3lyp/6-31g* = -271.5666485 0 1 C,0,-0.0046256818,0.9139158085,0. C,0,-0.0074688665,0.1943033513,1.2023860613 C,0,-0.0074688665,0.1943033513,-1.2023860613 C,0,-0.0067994898,-1.201190202,1.2054621819 C,0,-0.0067994898,-1.201190202,-1.2054621819 C,0,-0.0057479566,-1.9050460511,0. C,0,0.0274853593,2.4254038322,0. H,0,1.0593105368,2.8019342213,0. H,0,-0.4675205816,2.8374653886,-0.8860066604 H,0,-0.4675205816,2.8374653886,0.8860066604 H,0,-0.011413263,-1.738590677,2.150438663 H,0,-0.011413263,-1.738590677,-2.150438663 H,0,-0.0084147506,-2.9918147593,0. H,0,-0.0122390735,0.7345658926,2.1468644699 H,0,-0.0122390735,0.7345658926,-2.1468644699 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) n-heptane c7h16 b3lyp/6-31g* opt(z-matrix) = -276.3992257 0 1 c1 x1 c1 1.0 x2 c1 1.0 x1 90.0 x3 c1 1.0 x2 90.0 x1 -90.0 c2 c1 rc2 x3 90.0 x1 tc2 c3 c1 rc2 x3 90.0 x1 -tc2 c4 c2 rc4 c1 ac4 c3 180.0 c5 c3 rc4 c1 ac4 c2 180.0 c6 c4 rc6 c2 ac6 c1 180.0 c7 c5 rc6 c3 ac6 c1 180.0 h1 c1 rh1 x2 90.0 x1 th1 h2 c1 rh1 x2 90.0 x1 -th1 h3 c2 rh3 c1 ah3 c3 th3 h4 c2 rh3 c1 ah3 c3 -th3 h5 c3 rh3 c1 ah3 c2 th3 h6 c3 rh3 c1 ah3 c2 -th3 h7 c4 rh7 c2 ah7 c1 th7 h8 c4 rh7 c2 ah7 c1 -th7 h9 c5 rh7 c3 ah7 c1 th7 h10 c5 rh7 c3 ah7 c1 -th7 h11 c6 rh11 c4 ah11 c2 th11 h12 c6 rh11 c4 ah11 c2 -th11 h13 c7 rh11 c5 ah11 c3 th11 h14 c7 rh11 c5 ah11 c3 -th11 h15 c6 rh15 c4 ah15 c2 180.0 h16 c7 rh15 c5 ah15 c3 180.0 rc2=1.53394103 tc2=123.21163444 rc4=1.53415408 ac4=113.62397494 rc6=1.53211555 ac6=113.2032737 rh1=1.10037738 th1=52.96631445 rh3=1.1004462 ah3=109.30368596 th3=57.75204255 rh7=1.09943039 ah7=109.21566244 th7=57.74432191 rh11=1.09709344 ah11=111.1647292 th11=59.84607451 rh15=1.09602928 ah15=111.47906181 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) cyclooctatetraene C8H8 b3lyp/6-31g* opt(z-matrix) = -309.5835476 0 1 x1 x2 x1 1.0 x3 x1 rx3 x2 90.0 x4 x1 rx3 x2 90.0 x3 180.0 x5 x1 rx5 x2 ax5 x4 90.0 x6 x1 rx5 x2 ax5 x4 -90.0 c1 x3 rc1 x1 90.0 x2 90.0 c2 x3 rc1 x1 90.0 c1 180.0 c3 x4 rc1 x1 90.0 x2 90.0 c4 x4 rc1 x1 90.0 c3 180.0 c5 x5 rc5 x1 90.0 x2 90.0 c6 x5 rc5 x1 90.0 c5 180.0 c7 x6 rc5 x1 90.0 x2 90.0 c8 x6 rc5 x1 90.0 c7 180.0 h1 c1 rh1 x3 ah1 x1 th1 h2 c2 rh1 x3 ah1 x1 -th1 h3 c3 rh1 x4 ah1 x1 th1 h4 c4 rh1 x4 ah1 x1 -th1 h5 c5 rh5 x5 ah5 x1 th5 h6 c6 rh5 x5 ah5 x1 -th5 h7 c7 rh5 x6 ah5 x1 th5 h8 c8 rh5 x6 ah5 x1 -th5 rx3=1.57225685 rx5=1.73749868 ax5=115.23904501 rc1=0.67116609 rc5=0.6711629 rh1=1.09152348 ah1=117.35939768 th1=214.53829355 rh5=1.09155191 ah5=117.34441696 th5=170.63198797 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) n-octane b3lyp/6-31g* opt(z-matrix) = -315.7129411 0 1 x1 x2 x1 1.0 c1 x1 rc1 x2 90.0 c2 x1 rc1 x2 90.0 c1 180.0 c3 c1 rc3 x1 ac3 x2 -90.0 c4 c2 rc3 x1 ac3 x2 -90.0 c5 c3 rc5 c1 ac5 c2 180.0 c6 c4 rc5 c2 ac5 c1 180.0 c7 c5 rc7 c3 ac7 c1 180.0 c8 c6 rc7 c4 ac7 c2 180.0 h1 c1 rh1 c2 ah1 c3 th1 h2 c1 rh1 c2 ah1 c3 -th1 h3 c2 rh1 c1 ah1 c4 th1 h4 c2 rh1 c1 ah1 c4 -th1 h5 c3 rh5 c1 ah5 c2 th5 h6 c3 rh5 c1 ah5 c2 -th5 h7 c4 rh5 c2 ah5 c1 th5 h8 c4 rh5 c2 ah5 c1 -th5 h9 c5 rh9 c3 ah9 c1 th9 h10 c5 rh9 c3 ah9 c1 -th9 h11 c6 rh9 c4 ah9 c2 th9 h12 c6 rh9 c4 ah9 c2 -th9 h13 c7 rh13 c5 ah13 c3 th13 h14 c7 rh13 c5 ah13 c3 -th13 h15 c8 rh13 c6 ah13 c4 th13 h16 c8 rh13 c6 ah13 c4 -th13 h17 c7 rh17 c5 ah17 c3 180.0 h18 c8 rh17 c6 ah17 c4 180.0 rc1=0.76704127 rc3=1.53392693 ac3=113.50885942 rc5=1.53413826 ac5=113.65823799 rc7=1.5320724 ac7=113.21211196 rh1=1.10035712 ah1=109.27314938 th1=122.248343 rh5=1.10047619 ah5=109.29428672 th5=57.74330993 rh9=1.09946575 ah9=109.21562034 th9=57.74517403 rh13=1.09711799 ah13=111.18138271 th13=59.85049068 rh17=1.09603899 ah17=111.47064075 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) Naphthalene. C10H8. b3lyp/6-31g* opt(z-matrix) = -385.8927265 0 1 C,0,0.,0.,0.7170346894 C,0,0.,0.,-0.7170346894 C,0,0.,1.244725548,1.402537934 C,0,0.,-1.244725548,1.402537934 C,0,0.,1.244725548,-1.402537934 C,0,0.,-1.244725548,-1.402537934 C,0,0.,-2.433666137,0.7083203385 C,0,0.,2.433666137,0.7083203385 H,0,0.,1.2425867731,2.4901822575 H,0,0.,-1.2425867731,2.4901822575 C,0,0.,-2.433666137,-0.7083203385 C,0,0.,2.433666137,-0.7083203385 H,0,0.,1.2425867731,-2.4901822575 H,0,0.,-1.2425867731,-2.4901822575 H,0,0.,-3.3781472061,1.2458643195 H,0,0.,3.3781472061,1.2458643195 H,0,0.,-3.3781472061,-1.2458643195 H,0,0.,3.3781472061,-1.2458643195 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) azulene C10H8 b3lyp/6-31g* opt(z-matrix) = -385.8381719 0 1 c1 c2 c1 rc2 c3 c1 rc3 c2 ac3 c4 c2 rc4 c1 ac4 c3 0.0 c5 c3 rc5 c1 ac5 c2 0.0 c6 c4 rc6 c5 ac6 c3 180.0 c7 c5 rc7 c4 ac7 c2 180.0 c8 c6 rc8 c4 ac8 c5 0.0 c9 c7 rc9 c5 ac9 c4 0.0 c10 c8 rc10 c6 ac10 c4 0.0 h1 c1 rh1 c2 ah1 c4 180.0 h2 c2 rh2 c4 ah2 c5 180.0 h3 c3 rh3 c5 ah3 c4 180.0 h4 c6 rh4 c4 ah4 c5 180.0 h5 c7 rh5 c5 ah5 c4 180.0 h6 c8 rh6 c6 ah6 c4 180.0 h7 c9 rh7 c7 ah7 c5 180.0 h8 c10 rh8 c8 ah8 c6 180.0 rc2=1.40438831 rc3=1.40449283 ac3=109.92381859 rc4=1.40530352 ac4=108.52208617 rc5=1.40545618 ac5=108.51712667 rc6=1.3918633 ac6=127.37062602 rc7=1.39203852 ac7=127.32504442 rc8=1.39807743 ac8=129.06165119 rc9=1.39812601 ac9=129.05883237 rc10=1.39808008 ac10=128.67214861 rh1=1.08500038 ah1=125.04077183 rh2=1.08371188 ah2=125.15909571 rh3=1.08366946 ah3=125.16744179 rh4=1.09002935 ah4=115.27817243 rh5=1.09004137 ah5=115.2866237 rh6=1.08782172 ah6=115.65089659 rh7=1.08782202 ah7=115.64413436 rh8=1.08900039 ah8=115.09245648 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) CH3-C(=O)-OCH3. trans C-C-O-C, Z-Methyl Acetate. b3lyp/6-31g* = -268.3884801 0,1 C O,1,O2C1 O,1,O3C1,2,O3C1O2 C,1,C4C1,2,C4C1O2,3,180.,0 C,3,C5O3,1,C5O3C1,2,0.,0 H,4,H6C4,1,H6C4C1,2,0.,0 H,4,H7C4,1,H7C4C1,6,DIH1,0 H,4,H7C4,1,H7C4C1,6,-DIH1,0 H,5,H9C5,3,H9C5O3,1,180.,0 H,5,H10C5,3,H10C5O3,9,DIH2,0 H,5,H10C5,3,H10C5O3,9,-DIH2,0 O2C1=1.21106204 O3C1=1.35416007 C4C1=1.5109656 C5O3=1.43679815 H6C4=1.09040674 H7C4=1.09496113 H9C5=1.09048259 H10C5=1.09335469 O3C1O2=123.45765545 C4C1O2=125.76088373 C5O3C1=115.2410338 H6C4C1=109.43084695 H7C4C1=110.14188573 H9C5O3=105.57130229 H10C5O3=110.63418401 DIH1=120.9113452 DIH2=119.65081551 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) t-butanol. (CH3)3C-OH. Cs symm. b3lyp/6-31g* = -233.6709603 0,1 C O,1,r1 C,1,r2,2,tha1 C,1,r3,2,tha2,3,dih1,0 C,1,r3,2,tha2,3,-dih1,0 H,2,r4,1,tha3,3,180.,0 H,3,r5,1,tha4,2,180.,0 H,3,r6,1,tha5,2,dih2,0 H,3,r6,1,tha5,2,-dih2,0 H,4,r7,1,tha6,2,dih3,0 H,4,r8,1,tha7,2,dih4,0 H,4,r9,1,tha8,2,-dih5,0 H,5,r7,1,tha6,2,-dih3,0 H,5,r8,1,tha7,2,-dih4,0 H,5,r9,1,tha8,2,dih5,0 r1=1.43898617 r2=1.5304577 r3=1.53620246 r4=0.97078977 r5=1.09534739 r6=1.09491119 r7=1.09629241 r8=1.09820789 r9=1.09497494 tha1=104.82076877 tha2=109.53525787 tha3=107.29264871 tha4=110.90930208 tha5=110.23906224 tha6=111.5676185 tha7=110.75950841 tha8=110.22841158 dih1=119.05069467 dih2=59.65775621 dih3=182.50268673 dih4=62.73900415 dih5=56.84005014 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) C6H5-NH2 (Aniline, Cs) 0 1 C,0,-0.0013334102,0.938785357,0. C,0,0.0023536582,0.221321552,1.2083162395 C,0,0.0023536582,0.221321552,-1.2083162395 C,0,0.011312625,-1.1717066204,1.2025428792 C,0,0.011312625,-1.1717066204,-1.2025428792 C,0,0.0153483391,-1.8817459457,0. N,0,0.049620459,2.338244821,0. H,0,-0.324272995,2.7732426235,-0.8348021566 H,0,-0.324272995,2.7732426235,0.8348021566 H,0,0.0119561857,-1.705571081,2.1497200118 H,0,0.0119561857,-1.705571081,-2.1497200118 H,0,0.0211602371,-2.9676537787,0. H,0,0.0040225983,0.7634906497,2.1517173035 H,0,0.0040225983,0.7634906497,-2.1517173035 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) C6H5-OH (Phenol, Planar Cs) 0 1 C,0,0.0018891282,0.9410502411,0. C,0,-1.2056364655,0.2353137321,0. C,0,-1.1918777983,-1.1607610635,0. C,0,0.0165618187,-1.8575070774,0. C,0,1.2183234274,-1.1426503744,0. C,0,1.2188533946,0.2501127758,0. O,0,0.0564383567,2.3093063765,0. H,0,-0.8481056339,2.6583189548,0. H,0,-2.1511991416,0.7752753512,0. H,0,-2.1346158796,-1.7015827736,0. H,0,0.0235519932,-2.9434465206,0. H,0,2.166255161,-1.6743564899,0. H,0,2.1439256166,0.817991064,0. --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) C4H6O divinyl ether H2C=CH-O-CH=CH2 b3lyp/6-31g* = -231.1963671 0 1 o1 c1 o1 rc1 c2 o1 rc1 c1 ac2 c3 c1 rc3 o1 ac3 c2 180.0 c4 c2 rc3 o1 ac3 c1 180.0 h1 c1 rh1 o1 ah1 c2 0.0 h2 c2 rh1 o1 ah1 c1 0.0 h3 c3 rh3 c1 ah3 o1 180.0 h4 c4 rh3 c2 ah3 o1 180.0 h5 c3 rh5 c1 ah5 h3 180.0 h6 c4 rh5 c2 ah5 h4 180.0 rc1=1.36850908 ac2=118.41423736 rc3=1.3305129 ac3=121.89722603 rh1=1.08971988 ah1=115.00584456 rh3=1.08323495 ah3=119.76813233 rh5=1.08462379 ah5=121.62692054 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) tetrahydrofuran C4H8O C2 symmetry b3lyp/6-31g* = -232.4494883 0 1 o1 x1 o1 1.0 x2 o1 rx2 x1 90.0 c1 o1 rc1 x1 90.0 x2 tc1 c2 o1 rc1 x1 90.0 x2 -tc1 c3 x2 rc3 o1 90.0 x1 tc3 c4 x2 rc3 o1 90.0 c3 180.0 h1 c1 rh1 o1 ah1 c3 th1 h2 c1 rh2 o1 ah2 h1 th2 h3 c2 rh1 o1 ah1 c4 th1 h4 c2 rh2 o1 ah2 h3 th2 h5 c3 rh5 c1 ah5 c4 th5 h6 c3 rh6 c1 ah6 h5 th6 h7 c4 rh5 c2 ah5 c3 th5 h8 c4 rh6 c2 ah6 h7 th6 rx2=2.24836727 rc1=1.43133075 tc1=55.02038882 rc3=0.76795786 tc3=66.38207837 rh1=1.096442 ah1=108.7393683 th1=122.20819296 rh2=1.10123388 ah2=109.44934501 th2=117.69796936 rh5=1.09680894 ah5=110.34620611 th5=116.90419368 rh6=1.09439995 ah6=112.93527606 th6=121.00996453 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) cyclopentanone C5H8O C2 symmetry b3lyp/6-31g* = -270.572856 0 1 c1 x1 c1 1.0 x2 c1 rx2 x1 90.0 o1 c1 ro1 x1 90.0 x2 180.0 c2 c1 rc2 x1 90.0 o1 tc2 c3 c1 rc2 x1 90.0 o1 -tc2 c4 x2 rc4 c1 90.0 x1 tc4 c5 x2 rc4 c1 90.0 c4 180.0 h1 c2 rh1 c1 ah1 c5 th1 h2 c3 rh1 c1 ah1 c4 th1 h3 c2 rh3 c1 ah3 c5 th3 h4 c3 rh3 c1 ah3 c4 th3 h5 c4 rh5 c5 ah5 c3 th5 h6 c5 rh5 c4 ah5 c2 th5 h7 c4 rh7 c5 ah7 c3 th7 h8 c5 rh7 c4 ah7 c2 th7 rx2=2.31073249 ro1=1.21084983 rc2=1.53541686 tc2=125.84284631 rc4=0.77360081 tc4=67.24950745 rh1=1.0998313 ah1=107.26335372 th1=-118.30272544 rh3=1.09416381 ah3=110.9323624 th3=125.26906529 rh5=1.09778987 ah5=109.65379588 th5=-117.43560105 rh7=1.09424015 ah7=112.7124195 th7=123.16910638 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) benzoquinone C6H4O2 b3lyp/6-31g* = -381.4516851 0 1 c1 c2 c1 rc2 x1 c1 1.0 c2 90.0 x2 c2 1.0 c1 90.0 x1 0.0 o1 c1 ro1 x1 90.0 c2 180.0 o2 c2 ro1 x2 90.0 c1 180.0 c3 c1 rc3 x1 90.0 o1 tc3 c4 c1 rc3 x1 90.0 o1 -tc3 c5 c2 rc3 x2 90.0 o2 tc3 c6 c2 rc3 x2 90.0 o2 -tc3 h1 c3 rh1 c1 ah1 o1 0.0 h2 c4 rh1 c1 ah1 o1 0.0 h3 c5 rh1 c2 ah1 o2 0.0 h4 c6 rh1 c2 ah1 o2 0.0 rc2=2.89001335 ro1=1.22495299 rc3=1.48647123 tc3=121.35528146 rh1=1.08643296 ah1=115.8520606 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) pyrimidine C4H4N2 b3lyp/6-31g* = -264.3237243 0 1 c1 x1 c1 1.0 x2 c1 1.0 x1 90.0 c2 c1 rc2 x1 90.0 x2 180.0 x3 c2 1.0 c1 90.0 x1 0.0 n1 c1 rn1 x1 90.0 x2 tn1 n2 c1 rn1 x1 90.0 x2 -tn1 c3 n1 rc3 c1 ac3 n2 0.0 c4 n2 rc3 c1 ac3 n1 0.0 h1 c1 rh1 x1 90.0 x2 0.0 h2 c2 rh2 x3 90.0 c1 180.0 h3 c3 rh3 n1 ah3 c1 180.0 h4 c4 rh3 n2 ah3 c1 180.0 rc2=2.66545358 rn1=1.33761285 tn1=116.29929058 rc3=1.33894708 ac3=115.67195571 rh1=1.08843998 rh2=1.08526137 rh3=1.08903922 ah3=116.41066755 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) dimethyl sulfone (CH3)2SO2 C2H6O2S b3lyp/6-31g* = -628.4008203 0 1 s1 x1 s1 1.0 x2 s1 1.0 x1 90.0 x3 s1 1.0 x2 90.0 x1 90.0 o1 s1 ro1 x2 90.0 x3 to1 o2 s1 ro1 x2 90.0 x3 -to1 c1 s1 rc1 x1 90.0 x3 tc1 c2 s1 rc1 x1 90.0 x3 -tc1 h1 c1 rh1 s1 ah1 c2 180.0 h2 c2 rh1 s1 ah1 c1 180.0 h3 c1 rh3 s1 ah3 h1 th3 h4 c1 rh3 s1 ah3 h1 -th3 h5 c2 rh3 s1 ah3 h2 -th3 h6 c2 rh3 s1 ah3 h2 th3 ro1=1.47012193 to1=60.41376899 rc1=1.80982098 tc1=128.24124874 rh1=1.09259144 ah1=105.92759195 rh3=1.09203025 ah3=109.67569789 th3=118.65791355 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) Chlorobenzene C6H6Cl b3lyp/6-31g* = -691.8449872 0 1 c1 c2 c1 rc2 x1 c1 1.0 c2 90.0 x2 c2 1.0 c1 90.0 x1 0.0 cl1 c1 rcl1 x1 90.0 c2 180.0 c3 c1 rc3 x1 90.0 cl1 tc3 c4 c1 rc3 x1 90.0 cl1 -tc3 h1 c2 rh1 x2 90.0 c1 180.0 c5 c2 rc5 x2 90.0 h1 tc5 c6 c2 rc5 x2 90.0 h1 -tc5 h2 c3 rh2 c1 ah2 cl1 0.0 h3 c4 rh2 c1 ah2 cl1 0.0 h4 c5 rh4 c2 ah4 h1 0.0 h5 c6 rh4 c2 ah4 h1 0.0 rc2=2.77856938 rcl1=1.76123467 rc3=1.39432519 tc3=119.29109036 rh1=1.08616848 rc5=1.39599278 tc5=120.1184002 rh2=1.0848777 ah2=120.06000443 rh4=1.08653931 ah4=120.20143837 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) N==C-CH2-CH2-C==N. C2h symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -264.301387. Local minimum. 0 1 C,0,0.1734511146,0.,1.8822869694 N,0,-0.1878221448,0.,2.9849223082 C,0,0.6067162199,0.,0.4821477703 H,0,1.231463723,-0.8814697033,0.3006742584 H,0,1.231463723,0.8814697033,0.3006742584 C,0,-0.6067162199,0.,-0.4821477703 H,0,-1.231463723,-0.8814697033,-0.3006742584 C,0,-0.1734511146,0.,-1.8822869694 H,0,-1.231463723,0.8814697033,-0.3006742584 N,0,0.1878221448,0.,-2.9849223082 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) C4H4N2. 1,4-dipyridine. D2h symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -264.317235. Local minimum. 0 1 H,0,-2.0672776022,0.,-1.2570244397 N,0,0.,0.,1.4095034306 N,0,0.,0.,-1.4095034306 C,0,-1.1331690856,0.,0.6984262 C,0,1.1331690856,0.,0.6984262 C,0,1.1331690856,0.,-0.6984262 C,0,-1.1331690856,0.,-0.6984262 H,0,-2.0672776022,0.,1.2570244397 H,0,2.0672776022,0.,1.2570244397 H,0,2.0672776022,0.,-1.2570244397 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) CH3-C(=O)-C==CH. Cs symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -229.972860. Local minimum. 0 1 H,0,1.6157301215,-0.8817661166,1.1332999663 C,0,0.9964649871,0.,1.3375681686 H,0,0.6801606484,0.,2.3827292054 C,0,-0.2246446291,0.,0.4416347253 H,0,1.6157301215,0.8817661166,1.1332999663 O,0,-1.3656114219,0.,0.868226825 C,0,0.0425585381,0.,-0.9933373739 C,0,0.2772911915,0.,-2.1798921648 H,0,0.4632499586,0.,-3.2309838688 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) CH3-CH=CH-CHO. Cs symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -231.234183. Local minimum. 0 1 H,0,0.1267108207,-0.8792852957,2.9925296431 C,0,-0.2112503395,0.,2.4278814875 H,0,-1.3050866682,0.,2.4088569883 C,0,0.3718174379,0.,1.0504840785 H,0,0.1267108207,0.8792852957,2.9925296431 C,0,-0.3225419776,0.,-0.0981358678 H,0,1.4625090845,0.,0.9897953772 H,0,-1.4108388213,0.,-0.1151707262 C,0,0.3595273034,0.,-1.3997389742 O,0,-0.2072547427,0.,-2.4765802123 H,0,1.4727181609,0.,-1.3388435716 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) Acetic anhydride. Ch3-C(=O)-O-C(=O)-CH3. C2v -> C2 symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -381.727898. Local minimum. 0 1 O,0,0.,0.,0.5952306633 C,0,-0.0293641139,1.2155657874,-0.0914478344 O,0,0.4304558922,1.3670531123,-1.1875760294 C,0,-0.657849955,2.2723686347,0.7790289779 C,0,0.0293641139,-1.2155657874,-0.0914478344 O,0,-0.4304558922,-1.3670531123,-1.1875760294 C,0,0.657849955,-2.2723686347,0.7790289779 H,0,0.5665493199,-3.2447089626,0.2938802053 H,0,0.1759065076,-2.2923035558,1.7615992585 H,0,1.7156331125,-2.0353184333,0.9387192575 H,0,-0.5665493199,3.2447089626,0.2938802053 H,0,-0.1759065076,2.2923035558,1.7615992585 H,0,-1.7156331125,2.0353184333,0.9387192575 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) 2,5-Dihydrothiophene. C4H6S. C2v symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -554.204319. Local minimum. 0 1 S,0,0.6272650309,0.9245542102,0.5792846715 C,0,-0.7332423134,0.9154586342,-0.6771556067 C,0,0.7286387225,-0.9222440744,0.6729041508 C,0,-1.0280633839,-0.5337033049,-0.9494254107 C,0,-0.3092085081,-1.4373620295,-0.2855567268 H,0,-1.6089686642,1.4445074712,-0.2817081021 H,0,1.7381470331,-1.2541056491,0.401005441 H,0,-0.4085828624,1.4445074712,-1.581518151 H,0,0.5377612312,-1.2541056491,1.7008154899 H,0,-1.8034732308,-0.7962040949,-1.6655230987 H,0,-0.4398711044,-2.5103622649,-0.4062247625 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) (CH3)2CH-CN. Cs symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -211.383107. Local minimum. 0 1 H,0,-0.2622835211,2.1780538236,0.5518079232 C,0,0.1481899255,1.2793694035,1.0216135072 H,0,1.2396691199,1.3195696901,0.9439861514 C,0,-0.3999214326,0.,0.3588148121 H,0,-0.1223927898,1.288215901,2.0827564182 C,0,-0.1034483511,0.,-1.0836556438 H,0,-1.4944052378,0.,0.4548292438 C,0,0.1481899255,-1.2793694035,1.0216135072 H,0,1.2396691199,-1.3195696901,0.9439861514 H,0,-0.2622835211,-2.1780538236,0.5518079232 H,0,-0.1223927898,-1.288215901,2.0827564182 N,0,0.1466227451,0.,-2.2174639037 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) CH3-CO-CH2-CH3. Methyl ethyl ketone. Cs -> C1 symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -232.470559. Local minimum. 0 1 H,0,1.2280158868,-1.8248489544,0.8838188267 C,0,0.5927254212,-1.9313682878,-0.0004592907 H,0,1.2371248491,-1.8216242927,-0.8777239896 C,0,-0.5166794233,-0.8819971781,-0.0042769538 H,0,0.170236035,-2.9415859731,-0.0044913908 C,0,-0.000035643,0.5535121027,0.0009821753 H,0,-1.1808729451,-1.0047973731,0.8644045139 H,0,-0.5614947683,2.6307347139,0.001791777 H,0,-1.7022017592,1.5672684932,0.8756289354 H,0,-1.6936762362,1.5702756769,-0.8866917041 H,0,-1.1718580735,-1.001625659,-0.880219646 O,0,1.1896036466,0.8075707277,0.0074391699 C,0,-1.0496940484,1.6541262877,-0.0022510445 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) (CH3)2CH-CHO. Cs symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -232.458064. Local minimum. 0 1 H,0,-0.4790850466,0.4340459295,2.1774817947 C,0,-1.0811467083,0.2979953827,1.2725313925 H,0,-1.5601156504,-0.687734924,1.3282341623 C,0,-0.2238762861,0.4281590087,0. H,0,-1.8745421911,1.0535462712,1.2755324547 C,0,0.8465878983,-0.6465511606,0. H,0,0.2960192292,1.3929739798,0. C,0,-1.0811467083,0.2979953827,-1.2725313925 H,0,-1.5601156504,-0.687734924,-1.3282341623 H,0,-0.4790850466,0.4340459295,-2.1774817947 H,0,-1.8745421911,1.0535462712,-1.2755324547 O,0,2.0404273063,-0.4460935313,0. H,0,0.4455389237,-1.6895319638,0. --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) C4H8O2. cyc-CH2-CH2-O-CH2-CH2-O (para). C2h symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -307.658240. Local minimum. 0 1 H,0,-1.262616514,-2.0252496089,0.2490805498 H,0,-1.262616514,2.0252496089,0.2490805498 C,0,0.7379706889,-1.171717582,0.1924813288 C,0,0.7379706889,1.171717582,0.1924813288 H,0,1.262616514,2.0252496089,-0.2490805498 C,0,-0.7379706889,1.171717582,-0.1924813288 C,0,-0.7379706889,-1.171717582,-0.1924813288 H,0,0.8330598226,-1.2253046177,1.2899496462 H,0,0.8330598226,1.2253046177,1.2899496462 O,0,1.3820515204,0.,-0.2974256314 H,0,-0.8330598226,1.2253046177,-1.2899496462 H,0,-0.8330598226,-1.2253046177,-1.2899496462 O,0,-1.3820515204,0.,0.2974256314 H,0,1.262616514,-2.0252496089,-0.2490805498 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) Tetrahydrothiophene. C4H8S. C2 symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -555.436613. Local minimum. 0,1 H,0,0.9937082825,1.8135910085,0.0203478073 S,0,0.,0.,1.3195577887 C,0,-0.0015577345,-1.3521794454,0.0505991288 C,0,0.3432927179,-0.6859613413,-1.2872769889 C,0,-0.3432927179,0.6859613413,-1.2872769889 C,0,0.0015577345,1.3521794454,0.0505991288 H,0,-0.7258070038,2.1151825851,0.3398440129 H,0,-0.9937082825,-1.8135910085,0.0203478073 H,0,0.7258070038,-2.1151825851,0.3398440129 H,0,1.4298400933,-0.5550237322,-1.3653633088 H,0,0.0224501552,-1.308427786,-2.1312236608 H,0,-1.4298400933,0.5550237322,-1.3653633088 H,0,-0.0224501552,1.308427786,-2.1312236608 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) t-Butyl chloride. (CH3)3C-Cl. C3v symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -618.059615. Local minimum. 0,1 Cl,0,0.,0.,1.4939159994 C,0,0.,0.,-0.3701589072 C,0,0.,1.4612858249,-0.8176306065 C,0,1.2655106466,-0.7306429125,-0.8176306065 C,0,-1.2655106466,-0.7306429125,-0.8176306065 H,0,0.,1.5053279165,-1.9144743362 H,0,1.3036522167,-0.7526639583,-1.9144743362 H,0,-1.3036522167,-0.7526639583,-1.9144743362 H,0,0.8878222508,1.9858840077,-0.4524741035 H,0,-0.8878222508,1.9858840077,-0.4524741035 H,0,1.2759148743,-1.7618186271,-0.4524741035 H,0,2.163737125,-0.2240653807,-0.4524741035 H,0,-2.163737125,-0.2240653807,-0.4524741035 H,0,-1.2759148743,-1.7618186271,-0.4524741035 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) n-Butyl chloride. CH3-CH2-CH2-CH2-Cl. Cs symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -618.053851. Local minimum. 0,1 H,0,-1.1322392404,0.8850528186,2.9763489903 C,0,-0.4848450701,0.,2.9846907136 H,0,0.0689154588,0.,3.9300563361 C,0,0.4681300979,0.,1.7849215285 H,0,-1.1322392404,-0.8850528186,2.9763489903 H,0,1.1257325838,0.8789456679,1.8397384903 C,0,-0.2759988955,0.,0.4404617832 H,0,1.1257325838,-0.8789456679,1.8397384903 H,0,-0.9273998001,0.880444227,0.374026785 H,0,-0.9273998001,-0.880444227,0.374026785 C,0,0.6883230598,0.,-0.7376694719 H,0,1.3245728877,0.8881837148,-0.741654415 Cl,0,-0.1896413808,0.,-2.3330237269 H,0,1.3245728877,-0.8881837148,-0.741654415 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) Tetrahydropyrrole. C4H8NH. Cs symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -212.581750. Local minimum. 0 1 H,0,-0.7432491311,-2.0751268773,-0.3556846009 H,0,-2.1482767769,0.,-0.0737583014 C,0,-0.4483213498,1.1614999636,0.1722320298 C,0,1.0291432494,0.7786978167,-0.0572359097 C,0,1.0291432494,-0.7786978167,-0.0572359097 C,0,-0.4483213498,-1.1614999636,0.1722320298 N,0,-1.1700418698,0.,-0.3557529576 H,0,-0.6275284566,1.3251176956,1.252590768 H,0,-0.7432491311,2.0751268773,-0.3556846009 H,0,1.377110042,1.1608071738,-1.0216103215 H,0,1.6780210804,1.2000516928,0.7167419362 H,0,1.6780210804,-1.2000516928,0.7167419362 H,0,1.377110042,-1.1608071738,-1.0216103215 H,0,-0.6275284566,-1.3251176956,1.252590768 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) CH3-CH2-CH(CH3)-NO2. Nitro-s-butane. C1 symm. B3-LYP/6-31G(d) Geom. Optimized Energy = -362.959742. Local minimum. 0 1 H,0,1.8807642521,1.4978971385,-0.0715315207 C,0,1.3441099428,0.5993646396,0.2587498666 C,0,2.1891825848,-0.6467181425,-0.023659651 C,0,-0.0159228194,0.612184156,-0.4502630619 H,0,1.1717262733,0.7091963991,1.3356140767 H,0,0.1032753872,0.4430788045,-1.5225318202 C,0,-0.8337407975,1.8720286486,-0.1749113793 N,0,-0.8151486398,-0.5973684237,0.0163652379 H,0,-0.2877279138,2.7451695987,-0.5464061834 H,0,-1.0030328013,1.9925947966,0.898334538 H,0,-1.8032887495,1.8353549826,-0.6819970897 H,0,3.1592808068,-0.5721106863,0.4784724704 H,0,2.3746322488,-0.7700515868,-1.09695806 H,0,1.69880967,-1.5568147715,0.3383035845 O,0,-1.078535006,-1.4601565539,-0.8161037234 O,0,-1.1327365139,-0.6353298861,1.2029348101 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) CH3-CH2-O-CH2-CH3. Diethyl ether. C2v symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -233.663459. Local minimum. 0 1 H,0,3.3143454038,0.,-0.1553711893 C,0,2.3793439958,0.,0.4158850033 H,0,2.3634970813,-0.8868638981,1.057785004 C,0,1.1824807458,0.,-0.5214047947 H,0,2.3634970813,0.8868638981,1.057785004 H,0,1.2054176851,-0.8870567474,-1.1789356064 H,0,1.2054176851,0.8870567474,-1.1789356064 O,0,0.,0.,0.2576977857 C,0,-1.1824807458,0.,-0.5214047947 C,0,-2.3793439958,0.,0.4158850033 H,0,-1.2054176851,-0.8870567474,-1.1789356064 H,0,-1.2054176851,0.8870567474,-1.1789356064 H,0,-3.3143454038,0.,-0.1553711893 H,0,-2.3634970813,0.8868638981,1.057785004 H,0,-2.3634970813,-0.8868638981,1.057785004 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) CH3-CH(OCH3)2. C1 symmetry. More stable conformer. B3-LYP/6-31G(d) Geom. Optimized Energy = -308.871268. Local minimum. 0 1 H,0,-1.8775950437,-0.0412618398,-1.1505184492 C,0,-1.8804632456,-0.0629367601,-0.0567395181 C,0,-0.4600368551,-0.0728698391,0.4938566317 H,0,-0.472467602,-0.1971588654,1.587095978 H,0,-2.4225819321,0.810529928,0.3181220699 H,0,-2.4043672195,-0.9694430925,0.2599843474 O,0,0.238698359,1.1469264688,0.3216960814 O,0,0.2055636343,-1.1632363934,-0.1028248452 C,0,0.3739942414,1.5949347638,-1.0215402295 C,0,1.4623240735,-1.4595714853,0.4886601267 H,0,1.1117445401,2.4012355697,-1.0029223309 H,0,1.8649990989,-2.3243871647,-0.0443689739 H,0,-0.5697148765,1.9926590829,-1.4198407202 H,0,0.7303366304,0.7944647155,-1.6810564213 H,0,1.3497381526,-1.7149161321,1.5537802104 H,0,2.1609030211,-0.6185828807,0.4033323353 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) (CH3)3C-SH. t-butanethiol. Cs symm. B3-LYP/6-31G(d) Geom. Optimized Energy = -556.643016. Local minimum. 0,1 C,0,0.0051810771,0.,-0.3555302785 S,0,0.0301961141,0.,1.5168830918 C,0,1.4830098292,0.,-0.7774646307 C,0,-0.6992404851,-1.2629209385,-0.8699361432 C,0,-0.6992404851,1.2629209385,-0.8699361432 H,0,-1.3098225414,0.,1.6953152374 H,0,1.5527760026,0.,-1.8721216996 H,0,2.0044231215,-0.8881911939,-0.4048666274 H,0,2.0044231215,0.8881911939,-0.4048666274 H,0,-0.6777454393,-1.2832000171,-1.9679259734 H,0,-1.7492368046,-1.289830883,-0.5570426922 H,0,-0.2096163288,-2.1680165379,-0.4982246239 H,0,-0.6777454393,1.2832000171,-1.9679259734 H,0,-1.7492368046,1.289830883,-0.5570426922 H,0,-0.2096163288,2.1680165379,-0.4982246239 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) CH3-CH2-S-S-CH2-CH3. Diethyl disulfide. C2h -> C2 symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -954.837434. Local minimum. 0 1 H,0,0.0670303843,3.9069931941,1.401883333 H,0,-1.4751661425,3.1881398984,0.9073121356 H,0,-0.3480449785,3.8013122246,-0.3179416207 C,0,-0.4162462967,3.2808423032,0.6431976678 H,0,1.3247738042,2.0123397848,0.321508485 H,0,0.1991783945,1.4041057841,1.5517650347 C,0,0.2685581764,1.915614211,0.5871200791 S,0,-0.55897418,0.8769016148,-0.7029021155 S,0,0.55897418,-0.8769016148,-0.7029021155 C,0,-0.2685581764,-1.915614211,0.5871200791 C,0,0.4162462967,-3.2808423032,0.6431976678 H,0,-1.3247738042,-2.0123397848,0.321508485 H,0,-0.1991783945,-1.4041057841,1.5517650347 H,0,-0.0670303843,-3.9069931941,1.401883333 H,0,1.4751661425,-3.1881398984,0.9073121356 H,0,0.3480449785,-3.8013122246,-0.3179416207 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) (CH3)3C-NH2. t-butylamine. Cs symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -213.8030947. Local minimum. 0,1 C,0,0.2035935545,-0.1460430697,1.5148183814 C,0,-0.000479942,0.0159872721,0.0004351243 C,0,-1.4876729874,-0.1460430697,-0.3506481807 C,0,0.8370549401,-1.0348447197,-0.7588895146 N,0,0.3824046108,1.4017119386,-0.3466951039 H,0,0.5458155202,-2.0594843823,-0.4948464615 H,0,1.9044176236,-0.9217055886,-0.5292485915 H,0,0.7128164889,-0.9217055887,-1.8435843376 H,0,-2.0872456348,0.6031964579,0.1760042402 H,0,-1.8511846907,-1.1433115672,-0.0779459628 H,0,-1.6524623341,-0.01510101,-1.4282051604 H,0,-0.1033260816,-1.1433115672,1.8499416351 H,0,-0.3791288799,0.6031964579,2.060056583 H,0,1.259889897,-0.0151010099,1.784118604 H,0,1.3754465884,1.5335028751,-0.1494616321 H,0,0.2831558367,1.5335028751,-1.3542580512 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) Tetramethylsilane. Si(CH3)4. Td symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -449.191778. Local minimum. 0,1 C Si,1,rsic C,2,rsic,1,109.471221 C,2,rsic,1,109.471221,3,120.,0 C,2,rsic,1,109.471221,3,-120.,0 H,1,rch,2,ach,3,180.,0 H,1,rch,2,ach,3,60.,0 H,1,rch,2,ach,3,-60.,0 H,3,rch,2,ach,1,180.,0 H,3,rch,2,ach,1,60.,0 H,3,rch,2,ach,1,-60.,0 H,4,rch,2,ach,1,180.,0 H,4,rch,2,ach,1,60.,0 H,4,rch,2,ach,1,-60.,0 H,5,rch,2,ach,1,180.,0 H,5,rch,2,ach,1,60.,0 H,5,rch,2,ach,1,-60.,0 rsic=1.896021 rch=1.096953 ach=111.342863 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) 2-methyl thiophene. cyc-CH=CH-S-CH(CH3)=CH-. Cs symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -592.321465. Local minimum. 0,1 H,0,-0.3395526682,0.,-2.7252700271 S,0,-1.1539047716,0.,-0.3976735177 C,0,0.1144108285,0.,0.8094661131 H,0,2.2706006378,0.,0.7667721099 H,0,2.155069445,0.,-1.8676718482 C,0,0.0001572209,0.,-1.6983068897 C,0,1.2807593557,0.,-1.2253179959 C,0,1.3424279181,0.,0.2035458608 C,0,-0.202540146,0.,2.275802134 H,0,0.7268455592,0.,2.8540988345 H,0,-0.780888846,-0.8838661008,2.5718559405 H,0,-0.780888846,0.8838661008,2.5718559405 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) N-methyl pyrrole. cyc-CH=CH-N(CH3)-CH=CH-. Cs symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -249.477846. Local minimum. 0,1 H,0,0.,1.0678867444,-2.4325050489 N,0,0.,-0.0402053458,-0.6256885166 C,0,1.1196068013,-0.0151692785,0.1751648425 H,0,0.8864252261,-0.4757152294,-2.4659912227 H,0,-0.8864252261,-0.4757152294,-2.4659912227 C,0,-1.1196068013,-0.0151692785,0.1751648425 C,0,0.,0.0307345671,-2.0740748426 C,0,0.7118644798,0.0142471144,1.4917486411 H,0,2.1080693932,-0.0234591555,-0.263003631 C,0,-0.7118644798,0.0142471144,1.4917486411 H,0,-2.1080693932,-0.0234591555,-0.263003631 H,0,1.3627169963,0.0192790069,2.3559008122 H,0,-1.3627169963,0.0192790069,2.3559008122 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) Tetrahydropyran. C5H10O. Cs symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -271.770635. Local minimum. 0,1 O,0,-1.4281433904,0.,0.0366902021 C,0,1.4691311913,0.,0.0261029563 C,0,-0.7251056782,-1.1794805922,-0.3344353514 C,0,-0.7251056782,1.1794805922,-0.3344353514 C,0,0.6468875874,-1.2600200973,0.3409323689 C,0,0.6468875874,1.2600200973,0.3409323689 H,0,-0.6052520873,-1.2133629043,-1.4327495409 H,0,-1.3657881449,-2.0168880147,-0.0404545914 H,0,-0.6052520873,1.2133629043,-1.4327495409 H,0,-1.3657881449,2.0168880147,-0.0404545914 H,0,0.4996122074,-1.3450385064,1.4257724969 H,0,1.1715906191,-2.1659085527,0.0103373199 H,0,0.4996122074,1.3450385064,1.4257724969 H,0,1.1715906191,2.1659085527,0.0103373199 H,0,2.4116095302,0.,0.5870687378 H,0,1.7370423469,0.,-1.0409836717 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) CH3-CH2-CO-CH2-CH3. Diethyl ketone. C2v symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -271.785165. Local minimum. 0 1 H,0,-3.4559071033,0.,-0.4881131442 C,0,-2.5546946782,0.,0.1339435726 H,0,-2.5809843344,0.8807400858,0.7824415873 C,0,-1.2986145189,0.,-0.735099123 H,0,-2.5809843344,-0.8807400858,0.7824415873 H,0,-1.2820340954,0.8725298713,-1.4050522274 H,0,-1.2820340954,-0.8725298713,-1.4050522274 C,0,0.,0.,0.0673999594 O,0,0.,0.,1.2845169622 C,0,1.2986145189,0.,-0.735099123 C,0,2.5546946782,0.,0.1339435726 H,0,1.2820340954,0.8725298713,-1.4050522274 H,0,1.2820340954,-0.8725298713,-1.4050522274 H,0,2.5809843344,-0.8807400858,0.7824415873 H,0,2.5809843344,0.8807400858,0.7824415873 H,0,3.4559071033,0.,-0.4881131442 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) CH3-C(=O)-O-CH(CH3)2. C5H10O2 isomer. Isopropyl acetate. C1 symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -347.025712. Local minimum. 0,1 H,0,2.3853724137,-0.7103142651,1.5285964487 C,0,2.454452314,-0.663905481,0.436609255 H,0,3.3742116201,-0.1561153832,0.1450125648 C,0,1.2642682421,0.0854827801,-0.1315102481 H,0,2.4646413706,-1.6949587698,0.0678650998 O,0,1.3349010757,1.0923343466,-0.8011893809 O,0,0.1141063915,-0.5282818091,0.2088904137 C,0,-1.1318917283,0.0516350612,-0.2541422908 C,0,-1.5599439493,1.1780509886,0.6850494679 C,0,-2.1379092191,-1.0931616698,-0.3187040095 H,0,-0.9554211118,0.4603187118,-1.2541101395 H,0,-0.810043352,1.9738467009,0.6991101511 H,0,-1.6944065494,0.7974219375,1.7039642221 H,0,-2.5100548818,1.6091531215,0.3500925681 H,0,-3.1022138467,-0.7279644931,-0.6880784807 H,0,-2.2915208662,-1.5306361231,0.6739294893 H,0,-1.7864784913,-1.8817818111,-0.9918032332 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) Tetrahydrothiopyran. C5H10S. Cs symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -594.752990. Local minimum. 0,1 S,0,-0.0081167387,1.5218285348,0. C,0,0.0654741078,-1.7292616615,0. C,0,-0.3808805735,0.3738878075,1.3854308813 C,0,-0.3808805735,0.3738878075,-1.3854308813 C,0,0.386317221,-0.9486465227,1.2844533585 C,0,0.386317221,-0.9486465227,-1.2844533585 H,0,-1.4627068558,0.1908325529,1.4158746449 H,0,-0.1137407801,0.9166081004,2.2976845858 H,0,-1.4627068558,0.1908325529,-1.4158746449 H,0,-0.1137407801,0.9166081004,-2.2976845858 H,0,1.4633768549,-0.7425196465,1.3327667062 H,0,0.1382007882,-1.5665813281,2.1588087533 H,0,1.4633768549,-0.7425196465,-1.3327667062 H,0,0.1382007882,-1.5665813281,-2.1588087533 H,0,0.6231177547,-2.6742559948,0. H,0,-1.0015943672,-1.9990053678,0. --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) Perhydropyridine. cyc-C5H10NH. Cs symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -251.903828. Local minimum. 0 1 H,0,-1.3129845363,2.0833440608,-0.1549001847 C,0,-0.758858064,1.216722958,0.2251865664 C,0,-0.758858064,-1.216722958,0.2251865664 C,0,1.4600309652,0.,0.219646487 C,0,0.7113945579,-1.2658941968,-0.2281252179 C,0,0.7113945579,1.2658941968,-0.2281252179 N,0,-1.4734731414,0.,-0.1795097651 H,0,-0.8015162012,-1.2712685766,1.3229315594 H,0,1.5408286952,0.,1.3170767123 H,0,0.7464348693,-1.3440388974,-1.3253383013 H,0,0.7464348693,1.3440388974,-1.3253383013 H,0,-1.5687619709,0.,-1.1956211936 H,0,-0.8015162012,1.2712685766,1.3229315594 H,0,-1.3129845363,-2.0833440608,-0.1549001847 H,0,2.4864439153,0.,-0.1683056368 H,0,1.2006546847,-2.1661870066,0.1677086118 H,0,1.2006546847,2.1661870066,0.1677086118 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) (CH3)3C-O-CH3. t-butyl methyl ether. Cs symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -272.974778. Local minimum. 0,1 H,0,-0.5536684386,0.,-2.5068606847 H,0,-1.6734532047,0.8863606386,-1.4455994295 H,0,-1.6734532047,-0.8863606386,-1.4455994295 H,0,0.254398895,2.1607727001,-0.3618688081 H,0,1.6565987422,1.2822946738,0.2843491789 H,0,1.3741982885,1.3248864765,-1.4579495022 O,0,-0.7942106949,0.,0.79717841 C,0,0.0085219704,0.,-0.4003563968 C,0,0.8759504145,1.2670388596,-0.4838251124 C,0,-1.0354778124,0.,-1.5231266906 C,0,0.8759504145,-1.2670388596,-0.4838251124 H,0,1.6565987422,-1.2822946738,0.2843491789 H,0,1.3741982885,-1.3248864765,-1.4579495022 H,0,0.254398895,-2.1607727001,-0.3618688081 C,0,-0.1261218228,0.,2.0418247451 H,0,-0.9089443709,0.,2.805764275 H,0,0.4999369709,0.8920493736,2.1908288271 H,0,0.4999369709,-0.8920493736,2.1908288271 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) 1,3-DiFluorobenzene. C6H4F2. C2v symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -430.714993. Local minimum. 0 1 F,0,2.351784287,0.,-0.9844717777 C,0,1.18700337,0.,-0.3065462817 C,0,-1.2153552773,0.,1.0842081709 C,0,0.,0.,-1.0307490504 C,0,1.2153552773,0.,1.0842081709 C,0,0.,0.,1.7710951386 C,0,-1.18700337,0.,-0.3065462817 H,0,0.,0.,-2.114224636 H,0,2.1681641533,0.,1.6018105252 H,0,0.,0.,2.8570763849 F,0,-2.351784287,0.,-0.9844717777 H,0,-2.1681641533,0.,1.6018105252 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) 1,4-DiFluorobenzene. C6H4F2. D2h symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -430.713873. Local minimum. 0,1 C,0,0.,0.,1.3715530975 C,0,1.2166849866,0.,0.6976968482 C,0,1.2166849866,0.,-0.6976968482 C,0,0.,0.,-1.3715530975 C,0,-1.2166849866,0.,-0.6976968482 C,0,-1.2166849866,0.,0.6976968482 F,0,0.,0.,2.7219873768 F,0,0.,0.,-2.7219873768 H,0,2.1428069103,0.,1.2626273753 H,0,2.1428069103,0.,-1.2626273753 H,0,-2.1428069103,0.,-1.2626273753 H,0,-2.1428069103,0.,1.2626273753 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) Fluorobenzene. C2v symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -331.482299. Local minimum. 0,1 F,0,0.,0.,-2.2824911225 C,0,0.,0.,-0.9317438668 C,0,1.2174246156,0.,-0.2603437173 C,0,-1.2174246156,0.,-0.2603437173 C,0,1.2085867943,0.,1.1355294126 C,0,-1.2085867943,0.,1.1355294126 C,0,0.,0.,1.8359048512 H,0,2.141948893,0.,-0.8285300184 H,0,-2.141948893,0.,-0.8285300184 H,0,2.1516191321,0.,1.6751575052 H,0,-2.1516191321,0.,1.6751575052 H,0,0.,0.,2.9219708795 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) (CH3)2CH-O-CH(CH3)2. Di-isopropyl ether. C2 symmetry. B3-LYP/6-31G(d) Geom. Optimized Energy = -312.296751. Local minimum. 0 1 O,0,0.,0.,0.5254350823 C,0,1.203360895,-0.1559854492,-0.2322386204 C,0,-1.203360895,0.1559854492,-0.2322386204 C,0,2.1721211881,-0.9469322728,0.6423038795 C,0,-2.1721211881,0.9469322728,0.6423038795 C,0,1.7685652363,1.2096405611,-0.6356382706 C,0,-1.7685652363,-1.2096405611,-0.6356382706 H,0,0.9908223947,-0.7390432253,-1.1426089144 H,0,-0.9908223947,0.7390432253,-1.1426089144 H,0,1.0500931132,1.7769401475,-1.2377444296 H,0,-1.0500931132,-1.7769401475,-1.2377444296 H,0,2.6847295596,1.0957025817,-1.2272362524 H,0,-2.6847295596,-1.0957025817,-1.2272362524 H,0,2.0028561306,1.7982060564,0.2584979237 H,0,-2.0028561306,-1.7982060564,0.2584979237 H,0,1.7491576608,-1.9238782971,0.8964820085 H,0,-1.7491576608,1.9238782971,0.8964820085 H,0,2.3640833782,-0.4056272208,1.5756332555 H,0,-2.3640833782,0.4056272208,1.5756332555 H,0,3.1278404126,-1.1002830263,0.1286741487 H,0,-3.1278404126,1.1002830263,0.1286741487 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) pf5 b3lyp/6-31g* = -840.676389 0 1 p1 f1 p1 rf1 f2 p1 rf2 f1 90.0 f3 p1 rf1 f2 90.0 f1 180.0 f4 p1 rf2 f1 90.0 f2 120.0 f5 p1 rf2 f1 90.0 f2 -120.0 rf1=1.59696539 rf2=1.56930545 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) sf6 octahedral symmetry b3lyp/6-31g* = -997.1067172 0 1 s1 f1 s1 rf1 f2 s1 rf1 f1 90.0 f3 s1 rf1 f2 90.0 f1 180.0 f4 s1 rf1 f2 90.0 f1 90.0 f5 s1 rf1 f2 90.0 f1 -90.0 f6 s1 rf1 f1 90.0 f2 180.0 rf1=1.60001826 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) P4 Td symmetry b3lyp/6-31g* = -1365.441823 0 1 x1 p1 x1 rp1 p2 x1 rp1 p1 109.471221 p3 x1 rp1 p1 109.471221 p2 109.471221 1 p4 x1 rp1 p1 109.471221 p2 109.471221 -1 rp1=1.35792546 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) SO3 D3h symmetry b3lyp/6-31g* = -623.7592008 0 1 s1 o1 s1 ro1 o2 s1 ro1 o1 120.0 o3 s1 ro1 o1 120.0 o2 180.0 ro1=1.45326345 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) SCl2 C2v symmetry b3lyp/6-31g* = -1318.5549744 0 1 s1 cl1 s1 rcl1 cl2 s1 rcl1 cl1 acl2 rcl1=2.06542632 acl2=104.61867512 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) POCl3 C3v symmetry b3lyp/6-31g* = -1797.2335093 0 1 p1 o1 p1 ro1 cl1 p1 rcl1 o1 acl1 cl2 p1 rcl1 o1 acl1 cl1 120.0 cl3 p1 rcl1 o1 acl1 cl1 -120.0 ro1=1.47199323 rcl1=2.03834316 acl1=114.82660888 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) PCl5 D3h symmetry b3lyp/6-31g* = -2642.3568519 0 1 p1 cl1 p1 rclax cl2 p1 rcleq cl1 90.0 cl3 p1 rclax cl2 90.0 cl1 180.0 cl4 p1 rcleq cl1 90.0 cl2 120.0 cl5 p1 rcleq cl1 90.0 cl2 -120.0 rclax=2.17618373 rcleq=2.07059302 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) Cl2O2S C2v symmetry b3lyp/6-31g* = -1468.9419902 0 1 s1 x1 s1 1.0 x2 s1 1.0 x1 90.0 x3 s1 1.0 x1 90.0 x2 90.0 o1 s1 ro1 x1 90.0 x2 to1 o2 s1 ro1 x1 90.0 x2 -to1 x4 s1 1.0 x3 90.0 x2 180.0 cl1 s1 rcl1 x3 90.0 x4 tcl1 cl2 s1 rcl1 x3 90.0 x4 -tcl1 ro1=1.44767526 to1=61.81056412 rcl1=2.08246094 tcl1=50.31257695 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) PCl3 C3v symmetry b3lyp/6-31g* = -1721.9990889 0 1 p1 x1 p1 1.0 cl1 p1 rcl1 x1 acl1 cl2 p1 rcl1 x1 acl1 cl1 120.0 cl3 p1 rcl1 x1 acl1 cl1 -120.0 rcl1=2.09018344 acl1=116.78151097 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) Cl2S2 C2 symmetry b3lyp/6-31g* = -1716.7588596 0 1 s1 s2 s1 rs2 cl1 s1 rcl1 s2 acl1 cl2 s2 rcl1 s1 acl1 cl1 tcl2 rs2=1.98150926 rcl1=2.12151295 acl1=109.4227614 tcl2=87.16065459 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) SiCl2 1A1 C2v symmetry b3lyp/6-31g* = -1209.9503841 0 1 si1 cl1 si1 rcl1 cl2 si1 rcl1 cl1 acl2 rcl1=2.10944632 acl2=102.27235634 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) cf3cl b3lyp/6-31g* = -797.8167156 0 1 c1 cl1 c1 rcl1 f1 c1 rf1 cl1 af1 f2 c1 rf1 cl1 af1 f1 120.0 f3 c1 rf1 cl1 af1 f1 -120.0 rcl1=1.78351631 rf1=1.33081356 af1=109.96602147 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) c2f6 b3lyp/6-31g* = -675.2548542 0 1 c1 c2 c1 rc2 f1 c1 rf1 c2 af1 f2 c1 rf1 c2 af1 f1 120.0 f3 c1 rf1 c2 af1 f1 -120.0 f4 c2 rf1 c1 af1 f1 180.0 f5 c2 rf1 c1 af1 f4 120.0 f6 c2 rf1 c1 af1 f4 -120.0 rc2=1.54423758 rf1=1.3382683 af1=109.84452293 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) cf3 b3lyp/6-31g* = -337.5509879 0 2 c1 x1 c1 1.0 f1 c1 rf1 x1 af1 f2 c1 rf1 x1 af1 f1 120.0 f3 c1 rf1 x1 af1 f1 -120.0 rf1=1.32692512 af1=107.63353446 --link1-- %mem=20000000 %chk=g23b3lyptest # b3lyp/6-31g* opt(z-matrix) C6H5 phenyl radical C2v symmetry b3lyp/6-31g* = -231.5612785 0 2 c1 x1 c1 1.0 c2 c1 rc2 x1 90.0 x2 c2 1.0 c1 90.0 x1 0.0 c3 c1 rc3 x1 90.0 c2 tc3 c4 c1 rc3 x1 90.0 c2 -tc3 c5 c3 rc5 c1 ac5 x1 -90.0 c6 c4 rc5 c1 ac5 x1 90.0 h1 c2 rh1 x2 90.0 c1 180.0 h2 c3 rh2 c1 ah2 x1 90.0 h3 c4 rh2 c1 ah2 x1 -90.0 h4 c5 rh4 c3 ah4 c1 180.0 h5 c6 rh4 c4 ah4 c1 180.0 rc2=2.72450701 rc3=1.37786156 tc3=62.878771 rc5=1.4045274 ac5=116.6284918 rh1=1.0866078 rh2=1.08680004 ah2=122.37017557 rh4=1.08764473 ah4=119.69463711