Gaussian 16 19-Mar-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 17 17 25 27 685 (5D, 7F) CC-pVQZ 45 C1[X(C7H10)] UCCSD(T)-FC CC-pVQZ SP #p uccsd(t) cc-pvqz guess=read geom=allcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;11;12;13;5;6;7;8;9;10;14;15;16;17/rA:17nC0C0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.3515,-1.1473,-.2457;-.3575,1.1634,-.1421;-1.7869,.7656,.0799;-1.7541,-.7862,.1434;.0081,-2.16,-.37;-.0077,2.1854,-.1993;-2.2059,1.2016,.993;-2.4231,1.1113,-.7435;-1.985,-1.1376,1.1575;-2.499,-1.2414,-.5155;.4811,.0132,-.2614;1.9308,.0322,-.6085;1.9238,-.0332,.8718;2.286,.9571,-1.0535;2.2898,-.8495,-1.1316;2.0156,-.9852,1.3741;2.0066,.8713,1.4565; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/aviviyuv/step1_triplet_ts_qucc/step1_triplet_ts_qucc.log chk=step1_triplet_ts_qucc nproc=16 mem=100gb #p uccsd(t) cc-pvqz guess=read geom=allcheck 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=16,6=2,11=2,14=-4,25=1,30=1,116=2/1,2,3 4/5=1/1 5/5=2,38=6/2 8/6=4,9=120000,10=1/1,4 9/5=7,14=2/13 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Redundant internal coordinates found in file. (old form). ! Current Parameters ! 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 12 1 1 1 1 1 1 12 12 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 0 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "step1_triplet_ts_qucc.chk" Charge = 0 Multiplicity = 3 0.10000e-02 0.10000e-05 F 840 A 685 A 993 840 288.9159705029 17 1.00e+00 60 F IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. One-electron integral symmetry used in STVInt NBasis= 685 RedAO= T EigKep= 2.53D-05 NBF= 685 NBsUse= 685 1.00D-06 EigRej= -1.00D+00 NBFU= 685 0.000000 2.313107 0.000000 2.413649 1.500182 0.000000 1.499708 2.415155 1.553457 0.000000 1.081795 3.351251 3.461755 2.292705 0.000000 3.350718 1.081676 2.293299 3.463766 4.348744 0.000000 3.238954 2.169423 1.095176 2.208450 4.249750 2.687322 0.000000 3.104939 2.151988 1.096436 2.198744 4.092882 2.698935 1.752267 0.000000 2.153453 3.103605 2.196085 1.097795 2.711313 4.097920 2.355395 2.977080 0.000000 2.166389 3.241707 2.211308 1.093741 2.674050 4.248486 2.886152 2.364943 1.753251 0.000000 1.428464 1.428479 2.413800 2.408171 2.226769 2.227308 3.194689 3.142105 3.069125 3.243440 0.000000 2.594519 2.594900 3.851297 3.848789 2.925549 2.925937 4.587413 4.487642 4.451968 4.610116 1.490697 0.000000 2.768962 2.768482 3.877425 3.824198 3.120105 3.130505 4.312112 4.776480 4.071847 4.790133 1.835097 1.481735 0.000000 3.469546 2.803857 4.231986 4.560076 3.920731 2.738476 4.942211 4.721873 5.245742 5.293324 2.185377 1.086164 2.195145 0.000000 2.801787 3.469764 4.549222 4.240612 2.739232 3.918889 5.378880 5.119253 4.857655 4.844120 2.184666 1.086223 2.194062 1.808260 0.000000 2.872877 3.542201 4.381697 3.970521 2.907265 4.076961 4.769589 5.346176 4.009383 4.900806 2.454847 2.229949 1.080228 3.120660 2.524304 0.000000 3.540160 2.868736 4.036869 4.314386 4.064281 2.919849 4.250790 4.951706 4.478571 5.352769 2.452372 2.230179 1.080180 2.526878 3.120775 1.858296 0.000000 C7H10(3) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;11;12;13;5;6;7;8;9;10;14;15;16;17/rA:17nC0C0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.3516,-1.1473,-.2456;-.3574,1.1635,-.1419;-1.7868,.7658,.08;-1.7541,-.7861,.1436;.008,-2.16,-.3699;-.0075,2.1854,-.1992;-2.2059,1.2018,.9931;-2.423,1.1114,-.7433;-1.9851,-1.1375,1.1576;-2.499,-1.2413,-.5154;.4812,.0132,-.2612;1.9308,.0321,-.6083;1.9238,-.0333,.872;2.2861,.957,-1.0533;2.2897,-.8496,-1.1315;2.0156,-.9853,1.3742;2.0066,.8712,1.4566; 5.5878748 2.1466669 1.8380556 1 open 1 1 1 -270.884988332213 -270.888089326347 -0.003100994134 -270.888112424594 -0.000023098246 -270.888113385502 -0.000000960908 -270.888113586454 -0.000000200952 -270.888113654137 -0.000000067683 -270.888113665612 -0.000000011476 -270.888113668472 -0.000000002860 -270.888113669144 -0.000000000672 -270.888113669253 -0.000000000109 -270.888113669261 -0.000000000009 -270.888113669 11 2.1654 2.707497275684e+02 -1.208274215904e+03 3.777204041632e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420341146 LenY= 13419634706 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. Fock matrices will be formed incrementally for 20 cycles. 2.1654 0.5067940457e-01 0.2671476889e+00 0.4214166981e-01 -0.1513762900e+00 -0.9032654599e+00 -0.1225383747e+00 0.1166176986e+01 -0.1177180125e+01 -0.27206529379390e+03 (Enter /gpfs0/gaus/projects/G16C/g16/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 7 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration. Using DD4UQ or CC4UQ for 2nd and later iterations. Two-electron integrals replicated using symmetry. CIDS: In Core Option IDoMem= 1. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Produce multiple copies of IABC intergrals Iteration Nr. 1 ********************** DD1Dir will call FoFJK 3 times, MxPair= 356 NAB= 360 NAA= 190 NBB= 153 NumPrc= 16. DD1Dir: Pass 1 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 930000000 NMat= 356 IRICut= 445 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 356 NMatS0= 0 NMatT0= 178 NMatD0= 356 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 92.10% of shell-pairs survive, threshold= 0.20 IRatSp=92. DD1Dir: Pass 2 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 3 NRAB= 4 NRAA= 190 NRBB= 153 NR= 351. E(PMP3)= -0.27212075676D+03 MP4(R+Q)= 0.31910338D-01 Maximum subspace dimension= 5 A-vector RMS= 1.1943509D-03 Max= 1.9503876D-02 conv= 1.00D-05. RLE energy= -1.1929435348 E3= -0.47489882D-01 EUMP3= -0.27211278368D+03 E4(DQ)= 0.74788325D-02 UMP4(DQ)= -0.27210530484D+03 E4(SDQ)= -0.33325671D-02 UMP4(SDQ)= -0.27211611624D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -1.1927352 E(Corr)= -272.08084891 NORM(A)= 0.11766544D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFJK 3 times, MxPair= 356 NAB= 360 NAA= 190 NBB= 153 NumPrc= 16. DD1Dir: Pass 1 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 2 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 3 NRAB= 4 NRAA= 190 NRBB= 153 NR= 351. A-vector RMS= 2.6554727D-04 Max= 4.8548894D-03 conv= 1.00D-05. RLE energy= -1.2271276262 DE(Corr)= -1.2224105 E(CORR)= -272.11052413 Delta=-2.97D-02 NORM(A)= 0.11918020D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFJK 3 times, MxPair= 356 NAB= 360 NAA= 190 NBB= 153 NumPrc= 16. DD1Dir: Pass 1 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 2 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 3 NRAB= 4 NRAA= 190 NRBB= 153 NR= 351. A-vector RMS= 2.5958284D-04 Max= 6.1019270D-03 conv= 1.00D-05. RLE energy= -1.2295092930 DE(Corr)= -1.2262611 E(CORR)= -272.11437474 Delta=-3.85D-03 NORM(A)= 0.11970688D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFJK 3 times, MxPair= 356 NAB= 360 NAA= 190 NBB= 153 NumPrc= 16. DD1Dir: Pass 1 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 2 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 3 NRAB= 4 NRAA= 190 NRBB= 153 NR= 351. A-vector RMS= 8.2323483D-05 Max= 1.8062932D-03 conv= 1.00D-05. RLE energy= -1.2303573576 DE(Corr)= -1.2297394 E(CORR)= -272.11785304 Delta=-3.48D-03 NORM(A)= 0.11995901D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFJK 3 times, MxPair= 356 NAB= 360 NAA= 190 NBB= 153 NumPrc= 16. DD1Dir: Pass 1 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 2 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 3 NRAB= 4 NRAA= 190 NRBB= 153 NR= 351. A-vector RMS= 4.1035685D-05 Max= 1.0913842D-03 conv= 1.00D-05. RLE energy= -1.2306152002 DE(Corr)= -1.2304286 E(CORR)= -272.11854222 Delta=-6.89D-04 NORM(A)= 0.12003967D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFJK 3 times, MxPair= 356 NAB= 360 NAA= 190 NBB= 153 NumPrc= 16. DD1Dir: Pass 1 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 2 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 3 NRAB= 4 NRAA= 190 NRBB= 153 NR= 351. A-vector RMS= 1.1784829D-05 Max= 1.8531535D-04 conv= 1.00D-05. RLE energy= -1.2304826117 DE(Corr)= -1.2305439 E(CORR)= -272.11865755 Delta=-1.15D-04 NORM(A)= 0.12004581D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFJK 3 times, MxPair= 356 NAB= 360 NAA= 190 NBB= 153 NumPrc= 16. DD1Dir: Pass 1 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 2 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 3 NRAB= 4 NRAA= 190 NRBB= 153 NR= 351. A-vector RMS= 4.3669656D-06 Max= 8.1317865D-05 conv= 1.00D-05. RLE energy= -1.2305400570 DE(Corr)= -1.2305521 E(CORR)= -272.11866573 Delta=-8.19D-06 NORM(A)= 0.12004885D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFJK 3 times, MxPair= 356 NAB= 360 NAA= 190 NBB= 153 NumPrc= 16. DD1Dir: Pass 1 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 2 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 3 NRAB= 4 NRAA= 190 NRBB= 153 NR= 351. A-vector RMS= 2.3227627D-06 Max= 5.5629541D-05 conv= 1.00D-05. RLE energy= -1.2305383797 DE(Corr)= -1.2305422 E(CORR)= -272.11865591 Delta= 9.82D-06 NORM(A)= 0.12004940D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFJK 3 times, MxPair= 356 NAB= 360 NAA= 190 NBB= 153 NumPrc= 16. DD1Dir: Pass 1 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 2 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 3 NRAB= 4 NRAA= 190 NRBB= 153 NR= 351. A-vector RMS= 1.0155905D-06 Max= 2.6023585D-05 conv= 1.00D-05. RLE energy= -1.2305489924 DE(Corr)= -1.2305485 E(CORR)= -272.11866218 Delta=-6.27D-06 NORM(A)= 0.12004971D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFJK 3 times, MxPair= 356 NAB= 360 NAA= 190 NBB= 153 NumPrc= 16. DD1Dir: Pass 1 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 2 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 3 NRAB= 4 NRAA= 190 NRBB= 153 NR= 351. A-vector RMS= 5.8731783D-07 Max= 1.8097454D-05 conv= 1.00D-05. RLE energy= -1.2305494192 DE(Corr)= -1.2305483 E(CORR)= -272.11866201 Delta= 1.74D-07 NORM(A)= 0.12004994D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFJK 3 times, MxPair= 356 NAB= 360 NAA= 190 NBB= 153 NumPrc= 16. DD1Dir: Pass 1 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 2 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 3 NRAB= 4 NRAA= 190 NRBB= 153 NR= 351. A-vector RMS= 3.3977917D-07 Max= 1.1339616D-05 conv= 1.00D-05. RLE energy= -1.2305510082 DE(Corr)= -1.2305503 E(CORR)= -272.11866400 Delta=-1.99D-06 NORM(A)= 0.12005013D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFJK 3 times, MxPair= 356 NAB= 360 NAA= 190 NBB= 153 NumPrc= 16. DD1Dir: Pass 1 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 2 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 3 NRAB= 4 NRAA= 190 NRBB= 153 NR= 351. A-vector RMS= 1.8110882D-07 Max= 4.7806595D-06 conv= 1.00D-05. RLE energy= -1.2305514278 DE(Corr)= -1.2305509 E(CORR)= -272.11866454 Delta=-5.40D-07 NORM(A)= 0.12005030D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFJK 3 times, MxPair= 356 NAB= 360 NAA= 190 NBB= 153 NumPrc= 16. DD1Dir: Pass 1 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 2 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 3 NRAB= 4 NRAA= 190 NRBB= 153 NR= 351. A-vector RMS= 8.5611139D-08 Max= 2.4903591D-06 conv= 1.00D-05. RLE energy= -1.2305514656 DE(Corr)= -1.2305514 E(CORR)= -272.11866503 Delta=-4.90D-07 NORM(A)= 0.12005037D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFJK 3 times, MxPair= 356 NAB= 360 NAA= 190 NBB= 153 NumPrc= 16. DD1Dir: Pass 1 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 2 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 3 NRAB= 4 NRAA= 190 NRBB= 153 NR= 351. A-vector RMS= 4.0514889D-08 Max= 9.7682725D-07 conv= 1.00D-05. RLE energy= -1.2305516089 DE(Corr)= -1.2305515 E(CORR)= -272.11866521 Delta=-1.75D-07 NORM(A)= 0.12005041D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFJK 3 times, MxPair= 356 NAB= 360 NAA= 190 NBB= 153 NumPrc= 16. DD1Dir: Pass 1 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 2 NRAB= 178 NRAA= 0 NRBB= 0 NR= 356. DD1Dir: Pass 3 NRAB= 4 NRAA= 190 NRBB= 153 NR= 351. A-vector RMS= 1.9378599D-08 Max= 3.5890702D-07 conv= 1.00D-05. RLE energy= -1.2305515820 DE(Corr)= -1.2305516 E(CORR)= -272.11866524 Delta=-3.70D-08 NORM(A)= 0.12005043D+01 CI/CC converged in 15 iterations to DelEn=-3.70D-08 Conv= 1.00D-07 ErrA1= 1.94D-08 Conv= 1.00D-05 Wavefunction amplitudes converged. E(Corr)= -272.11866524 Largest amplitude= 4.06D-02 Time for triples= 4754221.88 seconds. T4(CCSD)= -0.59388373D-01 T5(CCSD)= 0.16147652D-02 CCSD(T)= -0.27217643885D+03 PT5845920S 2023-03-24T18:13:30.000 -11.23067 -11.22839 -11.22770 -11.21816 -11.21760 -11.21681 -11.21630 -1.15754 -1.07367 -0.96639 -0.92302 -0.83574 -0.78357 -0.71468 -0.66301 -0.63590 -0.62655 -0.56906 -0.52938 -0.52193 -0.51322 -0.48888 -0.48338 -0.47520 -0.45133 -0.31107 -0.28436 0.11436 0.13254 0.13265 0.14564 0.16391 0.17078 0.17602 0.18724 0.20515 0.20848 0.22006 0.23402 0.25112 0.26867 0.28715 0.29639 0.30282 0.30945 0.35384 0.36468 0.36906 0.37236 0.37834 0.39241 0.39428 0.40392 0.43008 0.43988 0.45882 0.46991 0.47157 0.48230 0.49162 0.49659 0.50203 0.50703 0.52315 0.53248 0.53481 0.54012 0.55514 0.56260 0.57051 0.57748 0.58803 0.59667 0.60198 0.62751 0.66219 0.67836 0.69847 0.71045 0.71591 0.75581 0.77680 0.78193 0.78847 0.79823 0.83501 0.84169 0.85189 0.85660 0.86914 0.87356 0.87978 0.88791 0.89483 0.92250 0.92920 0.93202 0.93734 0.95482 0.96273 0.96556 0.97707 0.99495 1.00771 1.01087 1.02791 1.04139 1.05147 1.05625 1.06428 1.06647 1.07615 1.08722 1.10667 1.11630 1.12290 1.13444 1.14081 1.14501 1.15054 1.16168 1.17341 1.17730 1.18190 1.18873 1.19420 1.20253 1.21213 1.22383 1.23132 1.24210 1.25117 1.26543 1.27386 1.28101 1.30050 1.30489 1.31226 1.33021 1.36169 1.38799 1.43243 1.44636 1.46325 1.49300 1.50663 1.51966 1.54824 1.59541 1.63193 1.67335 1.69296 1.69937 1.72181 1.77712 1.78440 1.80643 1.81254 1.83079 1.84582 1.85655 1.86088 1.87235 1.90293 1.92521 1.93829 1.94905 1.95794 1.96387 1.96618 1.99212 2.00083 2.01684 2.03516 2.04279 2.05723 2.06093 2.07544 2.07884 2.09015 2.09390 2.09784 2.11495 2.13070 2.14314 2.14821 2.15707 2.16461 2.18706 2.19374 2.20650 2.21691 2.22418 2.24046 2.24447 2.25584 2.25953 2.28219 2.28550 2.29369 2.30493 2.31117 2.31712 2.33257 2.34301 2.36473 2.37441 2.38789 2.39672 2.40154 2.41690 2.43149 2.43682 2.46470 2.47802 2.48155 2.48201 2.49502 2.50315 2.51135 2.53899 2.54060 2.54986 2.56152 2.57453 2.58443 2.60451 2.61014 2.62940 2.63502 2.65117 2.66077 2.67617 2.67929 2.70514 2.71403 2.72940 2.73843 2.74571 2.76004 2.77215 2.78402 2.79615 2.81504 2.82101 2.83029 2.83695 2.84500 2.85967 2.87968 2.88190 2.90673 2.91565 2.93785 2.95354 2.96202 2.97729 2.98478 3.00198 3.01364 3.02128 3.03572 3.04582 3.05447 3.06473 3.10210 3.11458 3.11942 3.15142 3.16267 3.16650 3.17903 3.17975 3.21495 3.23238 3.25148 3.25612 3.26366 3.27045 3.29610 3.30972 3.33955 3.36115 3.37466 3.38493 3.39628 3.40706 3.43675 3.44126 3.44770 3.49388 3.49897 3.51760 3.52722 3.54896 3.57434 3.58498 3.60847 3.62946 3.64302 3.66795 3.67709 3.69393 3.71566 3.71973 3.73945 3.75455 3.78968 3.79559 3.82301 3.84142 3.84860 3.86727 3.88071 3.89974 3.90796 3.93183 3.94451 3.97877 3.99349 4.00198 4.01778 4.02904 4.04742 4.06343 4.07825 4.10085 4.11412 4.13010 4.14560 4.15519 4.15654 4.18060 4.20526 4.20841 4.21337 4.24709 4.26182 4.29628 4.32447 4.35964 4.36918 4.42740 4.46089 4.51803 4.54842 4.56390 4.57729 4.83751 4.87576 5.15260 5.20433 5.20814 5.29114 5.33856 5.37269 5.42504 5.43851 5.44956 5.46651 5.48506 5.50510 5.54520 5.59272 5.60768 5.61221 5.62802 5.63421 5.68242 5.69073 5.72847 5.74717 5.75068 5.76573 5.78503 5.80406 5.82430 5.83822 5.86581 5.87570 5.88983 5.90086 5.91109 5.92974 5.93682 5.95524 5.97944 5.98819 6.01296 6.02945 6.07548 6.08472 6.11013 6.11869 6.12737 6.13069 6.15021 6.16310 6.16991 6.18711 6.19535 6.20833 6.22802 6.23758 6.24266 6.26184 6.27152 6.28883 6.29320 6.30275 6.30591 6.32512 6.32859 6.33903 6.36263 6.36346 6.37211 6.38188 6.38657 6.38744 6.39460 6.41291 6.42560 6.42872 6.43701 6.44089 6.44626 6.46273 6.46730 6.49314 6.49825 6.50548 6.52177 6.54093 6.54694 6.55454 6.56865 6.57187 6.58606 6.60090 6.61177 6.62113 6.63069 6.63538 6.64783 6.66197 6.67845 6.69225 6.70209 6.72273 6.73969 6.75075 6.75922 6.77951 6.78371 6.79382 6.80667 6.82811 6.83432 6.83925 6.85279 6.86797 6.87702 6.89666 6.90779 6.91405 6.92410 6.92603 6.98301 6.98547 7.00861 7.02161 7.03228 7.05964 7.07873 7.09114 7.11159 7.13173 7.14261 7.16214 7.17124 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1.86108 1.86961 1.88283 1.92082 1.93375 1.94738 1.95624 1.96314 1.97287 1.97675 2.00008 2.01448 2.02348 2.04371 2.05068 2.06355 2.07125 2.08596 2.09205 2.10022 2.10193 2.10589 2.12138 2.14049 2.15137 2.15848 2.17129 2.17775 2.19511 2.20241 2.21400 2.22337 2.23144 2.25146 2.25421 2.26174 2.26988 2.28860 2.29325 2.30244 2.31369 2.32010 2.32478 2.34163 2.35218 2.37003 2.37922 2.39526 2.40445 2.40849 2.42242 2.43597 2.45093 2.47040 2.48428 2.48777 2.49193 2.50433 2.51360 2.52318 2.54440 2.54934 2.55657 2.56695 2.58035 2.59174 2.61109 2.61714 2.63685 2.64188 2.65613 2.66556 2.68048 2.68157 2.70880 2.71733 2.73258 2.74262 2.74972 2.76566 2.77669 2.78758 2.80044 2.81817 2.82377 2.83423 2.84087 2.85094 2.86312 2.88499 2.88817 2.90860 2.92105 2.94392 2.95804 2.96682 2.98175 2.99172 3.00563 3.01880 3.02591 3.04038 3.05119 3.05968 3.07101 3.10757 3.11827 3.12345 3.15431 3.16677 3.16873 3.18319 3.18403 3.21866 3.23740 3.25588 3.26164 3.26934 3.27634 3.30070 3.31331 3.34259 3.36540 3.38067 3.38942 3.40208 3.40964 3.44119 3.44788 3.45407 3.49869 3.50440 3.52149 3.53159 3.55350 3.57763 3.58876 3.61135 3.63221 3.64683 3.67529 3.67948 3.69997 3.71790 3.72252 3.74639 3.75858 3.79408 3.79959 3.83147 3.84554 3.85235 3.87219 3.88391 3.90200 3.91115 3.93500 3.95149 3.98045 4.00042 4.00800 4.02285 4.03224 4.05394 4.06769 4.08375 4.10667 4.12022 4.13508 4.15278 4.16081 4.16578 4.18531 4.20928 4.21399 4.22170 4.25017 4.26433 4.29817 4.32647 4.36267 4.37352 4.43771 4.46500 4.52162 4.55146 4.56788 4.57977 4.84003 4.88042 5.15857 5.21369 5.21737 5.29737 5.34559 5.37680 5.43338 5.44333 5.45742 5.47730 5.49329 5.51467 5.55347 5.59978 5.61679 5.62309 5.63541 5.64163 5.68833 5.70041 5.73551 5.75687 5.75995 5.77429 5.79514 5.81472 5.83173 5.84428 5.87137 5.88232 5.89746 5.91022 5.91897 5.93536 5.94788 5.96241 5.98510 5.99326 6.02367 6.03955 6.07921 6.09205 6.11612 6.12425 6.13264 6.13720 6.15513 6.16984 6.17445 6.19405 6.20436 6.21282 6.23837 6.24278 6.24790 6.26791 6.27566 6.29613 6.29874 6.30916 6.31382 6.33308 6.33709 6.34687 6.36574 6.37449 6.37878 6.38643 6.39023 6.39564 6.39728 6.41693 6.42931 6.43377 6.44154 6.44622 6.45541 6.46560 6.47343 6.49771 6.50330 6.51296 6.53089 6.55005 6.55201 6.56172 6.57468 6.58029 6.58942 6.60295 6.61732 6.62618 6.63680 6.64027 6.65189 6.66655 6.68389 6.69941 6.70582 6.72933 6.75147 6.75662 6.76379 6.78376 6.79143 6.79874 6.81127 6.83191 6.84136 6.84472 6.85561 6.87626 6.88565 6.90034 6.91431 6.91847 6.93000 6.93390 6.98755 6.99024 7.01491 7.02936 7.03862 7.06582 7.08408 7.09615 7.11560 7.13760 7.15462 7.16666 7.17497 7.18453 7.20945 7.21475 7.23828 7.25432 7.25857 7.29821 7.30962 7.31818 7.34598 7.35663 7.36486 7.39298 7.39809 7.40484 7.42056 7.43908 7.45059 7.46650 7.48255 7.48954 7.53248 7.54592 7.59109 7.60709 7.61327 7.61662 7.67665 7.70802 7.71232 7.73392 7.75275 7.78488 7.79794 7.82071 7.84716 7.90365 7.90845 7.91696 7.92312 7.92881 7.93706 7.96085 7.96401 7.98009 7.99541 8.01507 8.02743 8.03454 8.04970 8.05832 8.08079 8.08893 8.10156 8.11999 8.12944 8.13714 8.14643 8.14665 8.15794 8.16403 8.18615 8.19708 8.20081 8.22818 8.26486 8.26927 8.28888 8.30483 8.31434 8.34212 8.34567 8.36824 8.37636 8.38790 8.39628 8.41403 8.44249 8.46663 8.47494 8.49123 8.50612 8.53763 8.54436 8.56233 8.57939 8.59443 8.60858 8.63341 8.63775 8.66517 8.68586 8.70172 8.70561 8.73199 8.74652 8.74926 8.76123 8.76936 8.78641 8.79738 8.81322 8.84065 8.84547 8.85978 8.86674 8.88300 8.91357 8.92590 8.93943 8.95592 8.97150 8.97987 9.01595 9.03252 9.04059 9.08390 9.08917 9.09899 9.13612 9.13931 9.16207 9.22027 9.22222 9.23488 9.24645 9.27609 9.29098 9.30505 9.31148 9.32931 9.35333 9.38903 9.39911 9.42819 9.43420 9.45124 9.46176 9.51331 9.52213 9.54140 9.55256 9.56079 9.57097 9.60620 9.62024 9.65899 9.66666 9.69890 9.72344 9.79641 9.89584 9.94315 9.96226 10.04605 10.05002 10.17342 10.22964 10.27276 10.29028 10.32267 10.33156 10.34660 10.36493 10.42618 10.43466 10.44087 10.49412 10.54335 10.57207 10.57697 10.60451 10.61100 10.61998 10.64644 10.66306 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-SGE1004 ROOT 2023-03-24T00:00:00.000 0 0,3 C,0,-0.3515063188,-1.1473403426,-0.2457233281 C,0,-0.3575290427,1.1634357048,-0.1420848357 C,0,-1.7868704341,0.7656181369,0.0798819836 C,0,-1.7541004588,-0.7861934468,0.1434119749 H,0,0.0081487689,-2.1599960847,-0.3700466293 H,0,-0.0076610397,2.1853658196,-0.1993105997 H,0,-2.2059403927,1.2016121768,0.992953778 H,0,-2.4231256433,1.1112661632,-0.7434524866 H,0,-1.9849910696,-1.1376177058,1.1574853687 H,0,-2.4989695382,-1.2414444402,-0.5155162277 C,0,0.4811452979,0.0132431831,-0.2613932794 C,0,1.9307530798,0.0321696036,-0.6084603621 C,0,1.9238032475,-0.0332368184,0.8718141031 H,0,2.2860368226,0.9571027215,-1.0534588508 H,0,2.2897952902,-0.8494637251,-1.1316155455 H,0,2.0156332644,-0.9851743823,1.3740835289 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