Gaussian 09 8-May-2015 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (5D, 7F) 6-311G(d,p) RCCSD(T)-FC 6-311G(d,p) SP #p ccsd(t)/6-311g(d,p) scrf=(smd,solvent=butylamine) nosymm 158.09049999999996 0 1 AuxInfo=1/0/N:23,9,20,17,16,1,2,3,14,8,13,7/CRV:8.3,11.1/rA:29CCC3HHHOOCHHHO1NHCCHHCHHCHHHHHH/rB:s1;;s1;s1;s2;s1s3;s2;s2;s9;s9;s9;s3;s3;s14;s14;s16;s16;s16;s17;s17;s17;s20;s20;s20;s23;s23;s23;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27226.inp" -scrdir="/scratch/" chk=Product.chk nprocshared=12 mem=22GB #p ccsd(t)/6-311g(d,p) scrf=(smd,solvent=butylamine) nosymm 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=101,11=9,16=1,25=1,30=1,70=32201,72=95/1,2,3 4//1 5/5=2,38=5,53=95/2 8/6=4,9=120000,10=2/1,4 9/5=7,14=2/13 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Product 1 2 3 4 5 6 7 8 9 10 12 12 12 1 1 1 16 16 12 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 1.0078250 0 0 0 1 1 1 0 0 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 11 12 13 14 15 16 17 18 19 20 1 1 16 14 1 12 12 1 1 12 1.0078250 1.0078250 15.9949146 14.0030740 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1 1 0 2 1 0 0 1 1 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.4037610 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 21 22 23 24 25 26 27 28 29 1 1 12 1 1 1 1 1 1 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 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 29 29 29 1.00e+00 60 F 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. NBasis= 318 RedAO= T EigKep= 1.36D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection ButylAmine 4.617800 1.968690 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:23,9,20,17,16,1,2,3,14,8,13,7/CRV:8.3,11.1/rA:29CCC3HHHOOCHHHO1NHCCHHCHHCHHHHHH/rB:s1;;s1;s1;s2;s1s3;s2;s2;s9;s9;s9;s3;s3;s14;s14;s16;s16;s16;s17;s17;s17;s20;s20;s20;s23;s23;s23;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.531497 0.000000 2.412207 3.174351 0.000000 1.093836 2.168920 3.237481 0.000000 1.096787 2.173935 2.611330 1.788532 0.000000 2.136464 1.106402 3.299297 2.585681 3.042655 0.000000 1.459926 2.507611 1.358737 2.010281 2.098008 2.581875 0.000000 2.464359 1.430700 3.282220 3.379509 2.609549 2.089232 3.201711 0.000000 2.510497 1.527464 4.617551 2.619427 2.926596 2.159341 3.792285 2.387429 0.000000 2.809152 2.180468 5.052184 2.486028 3.408743 2.465007 3.994455 3.350874 1.097201 0.000000 3.459501 2.156700 5.313947 3.672879 3.861424 2.531483 4.624995 2.571421 1.095996 1.779284 0.000000 2.732386 2.172124 4.908048 2.833160 2.735756 3.076417 4.165575 2.703108 1.098157 1.785716 1.776188 0.000000 2.751766 3.184441 1.234499 3.774850 2.605994 3.546099 2.294741 2.761864 4.580785 5.252692 5.148973 4.729938 0.000000 3.598276 4.394821 1.354969 4.232093 3.862370 4.301179 2.248818 4.546798 5.850659 6.173404 6.535479 6.208679 2.283333 0.000000 4.389541 5.093155 1.993051 5.120016 4.497924 5.050086 3.151917 4.995663 6.577526 7.003946 7.200084 6.881971 2.453704 1.011498 0.000000 4.180027 5.141501 2.514402 4.478492 4.601689 4.902107 2.738009 5.616834 6.483507 6.570608 7.250370 6.902074 3.643483 1.465237 2.137132 0.000000 4.615948 5.877508 3.301818 4.725518 4.812933 5.843213 3.372901 6.427633 7.070179 7.090732 7.971298 7.304816 4.342112 2.507461 3.001909 1.534000 0.000000 3.833179 4.698176 2.722190 3.964659 4.482308 4.306798 2.451969 5.398148 5.949223 5.897998 6.703476 6.482305 3.940541 2.086331 2.959640 1.094452 2.172594 0.000000 5.180455 6.003417 3.331806 5.512370 5.626643 5.649445 3.721442 6.387462 7.392186 7.488179 8.086056 7.874438 4.346252 2.069534 2.352358 1.096880 2.173352 1.765031 0.000000 5.698059 6.954540 4.690963 5.568976 6.015312 6.800868 4.509637 7.685151 8.033368 7.870867 8.955207 8.324822 5.805752 3.864113 4.372787 2.550293 1.533463 2.790885 2.805158 0.000000 3.911874 5.311038 3.073318 3.930043 4.000893 5.435977 2.901937 5.933972 6.375833 6.382555 7.343456 6.500036 4.056954 2.742748 3.371233 2.155714 1.099271 2.515912 3.070334 2.167101 0.000000 5.251235 6.506448 3.640520 5.496408 5.266722 6.560678 4.043323 6.861785 7.750994 7.884079 8.635623 7.902025 4.471404 2.744039 2.869687 2.159843 1.100469 3.072465 2.510323 2.169774 1.766529 0.000000 6.549685 7.942231 5.757366 6.315309 6.692143 7.933965 5.548297 8.685613 8.894610 8.699237 9.889545 9.037207 6.772440 5.060356 5.486080 3.920729 2.553339 4.222186 4.228773 1.532011 2.793006 2.788319 0.000000 6.471545 7.618896 5.186242 6.427699 6.839650 7.359438 5.168779 8.276459 8.786079 8.649586 9.648309 9.152402 6.287227 4.141358 4.498191 2.771993 2.163561 3.101906 2.575904 1.100941 3.073399 2.523277 2.164849 0.000000 5.443935 6.631805 4.806357 5.156358 5.919548 6.384561 4.338490 7.527831 7.605037 7.313074 8.516493 7.975553 5.998933 4.142377 4.833409 2.774448 2.161450 2.563921 3.131072 1.100647 2.511331 3.074177 2.164698 1.761339 0.000000 7.411366 8.772038 6.718492 7.081386 7.628471 8.691615 6.421103 9.597994 9.669637 9.380713 10.660920 9.854284 7.781340 5.986323 6.433191 4.731410 3.510022 4.902164 4.914712 2.186679 3.799617 3.798661 1.097902 2.509599 2.508362 0.000000 6.121606 7.581740 5.680915 5.787140 6.180918 7.687975 5.324859 8.378555 8.398840 8.174254 9.437670 8.444114 6.645156 5.230147 5.744279 4.247093 2.819490 4.451655 4.791460 2.183666 2.611220 3.146403 1.098800 3.086333 2.530777 1.773749 0.000000 7.058288 8.465519 6.009526 6.952087 7.074289 8.521187 6.026314 9.063066 9.489489 9.397442 10.478086 9.571849 6.910174 5.230919 5.465113 4.246555 2.822573 4.784525 4.447005 2.183903 3.160495 2.609042 1.098830 2.529962 3.086265 1.773754 1.772785 0.000000 2.422595 1.943365 2.522592 3.484469 2.432785 2.492094 2.793188 0.977838 3.183608 4.060872 3.517024 3.411935 1.821967 3.766930 4.114297 4.964596 5.773725 4.908626 5.703744 7.117611 5.348353 6.103203 8.121046 7.665242 7.080548 9.074898 7.876752 8.411383 0.000000 1.8158826 0.3480531 0.3098806 1 Closed 1 1 1 -591.468100524016 -591.972391010780 -0.504290486763 -592.065569406123 -0.093178395343 -592.075778870676 -0.010209464553 -592.076337568302 -0.000558697625 -592.076417136694 -0.000079568393 -592.076423862942 -0.000006726247 -592.076424792521 -0.000000929579 -592.076424937853 -0.000000145332 -592.076424960996 -0.000000023144 -592.076424963073 -0.000000002076 -592.076424963274 -0.000000000202 -592.076424963320 -0.000000000046 -592.076424963 13 5.912331014611e+02 -2.879633562474e+03 9.506337080523e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1304818709. IVT= 351248 IEndB= 351248 NGot= 2952790016 MDV= 1666103488 LenX= 1666103488 LenY= 1665994147 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7505855510e-01 0.4373896863e+00 0.7505855510e-01 -0.2446169763e+00 -0.1468086748e+01 -0.2446169763e+00 0.1259963014e+01 -0.1957320701e+01 -0.59403374566419e+03 (Enter /mnt/data/applications/G09/g09/l913.exe) CIDS: MDV= 2952790016. Frozen-core window: NFC= 12 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in canonical form, NReq=2590804684. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1332 NAB= 666 NAA= 0 NBB= 0. MP4(R+Q)= 0.37281175D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 5.0695594D+00 conv= 1.00D-05. RLE energy= -1.9904214029 E3= -0.70523836D-01 EUMP3= -0.59410426950D+03 E4(DQ)= -0.73516532D-02 UMP4(DQ)= -0.59411162115D+03 E4(SDQ)= -0.28119088D-01 UMP4(SDQ)= -0.59413238859D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -1.9898712 E(Corr)= -594.06629615 NORM(A)= 0.12762740D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1332 NAB= 666 NAA= 0 NBB= 0. Norm of the A-vectors is 1.8869382D+00 conv= 1.00D-05. RLE energy= -2.0495577416 DE(Corr)= -2.0447113 E(CORR)= -594.12113625 Delta=-5.48D-02 NORM(A)= 0.12958291D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1332 NAB= 666 NAA= 0 NBB= 0. Norm of the A-vectors is 5.3427914D-01 conv= 1.00D-05. RLE energy= -2.0527823923 DE(Corr)= -2.0482356 E(CORR)= -594.12466061 Delta=-3.52D-03 NORM(A)= 0.13000468D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1332 NAB= 666 NAA= 0 NBB= 0. Norm of the A-vectors is 2.0171454D-01 conv= 1.00D-05. RLE energy= -2.0532622310 DE(Corr)= -2.0529095 E(CORR)= -594.12933450 Delta=-4.67D-03 NORM(A)= 0.13010682D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1332 NAB= 666 NAA= 0 NBB= 0. Norm of the A-vectors is 4.3113796D-02 conv= 1.00D-05. RLE energy= -2.0534492457 DE(Corr)= -2.0533639 E(CORR)= -594.12978884 Delta=-4.54D-04 NORM(A)= 0.13013490D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1332 NAB= 666 NAA= 0 NBB= 0. Norm of the A-vectors is 1.8475247D-02 conv= 1.00D-05. RLE energy= -2.0534230470 DE(Corr)= -2.0534146 E(CORR)= -594.12983957 Delta=-5.07D-05 NORM(A)= 0.13013791D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1332 NAB= 666 NAA= 0 NBB= 0. Norm of the A-vectors is 6.0556292D-03 conv= 1.00D-05. RLE energy= -2.0533945832 DE(Corr)= -2.0534156 E(CORR)= -594.12984051 Delta=-9.49D-07 NORM(A)= 0.13013796D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1332 NAB= 666 NAA= 0 NBB= 0. Norm of the A-vectors is 2.3452394D-03 conv= 1.00D-05. RLE energy= -2.0534097440 DE(Corr)= -2.0534112 E(CORR)= -594.12983619 Delta= 4.32D-06 NORM(A)= 0.13013864D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1332 NAB= 666 NAA= 0 NBB= 0. Norm of the A-vectors is 9.4420505D-04 conv= 1.00D-05. RLE energy= -2.0534102186 DE(Corr)= -2.0534109 E(CORR)= -594.12983583 Delta= 3.62D-07 NORM(A)= 0.13013877D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1332 NAB= 666 NAA= 0 NBB= 0. Norm of the A-vectors is 4.6605080D-04 conv= 1.00D-05. RLE energy= -2.0534119491 DE(Corr)= -2.0534117 E(CORR)= -594.12983671 Delta=-8.84D-07 NORM(A)= 0.13013887D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1332 NAB= 666 NAA= 0 NBB= 0. Norm of the A-vectors is 2.3519689D-04 conv= 1.00D-05. RLE energy= -2.0534125052 DE(Corr)= -2.0534122 E(CORR)= -594.12983713 Delta=-4.21D-07 NORM(A)= 0.13013893D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1332 NAB= 666 NAA= 0 NBB= 0. Norm of the A-vectors is 1.2423096D-04 conv= 1.00D-05. RLE energy= -2.0534126992 DE(Corr)= -2.0534126 E(CORR)= -594.12983754 Delta=-4.06D-07 NORM(A)= 0.13013894D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1332 NAB= 666 NAA= 0 NBB= 0. Norm of the A-vectors is 5.6267397D-05 conv= 1.00D-05. RLE energy= -2.0534127014 DE(Corr)= -2.0534127 E(CORR)= -594.12983763 Delta=-8.64D-08 NORM(A)= 0.13013895D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1332 NAB= 666 NAA= 0 NBB= 0. Norm of the A-vectors is 2.4716014D-05 conv= 1.00D-05. RLE energy= -2.0534127223 DE(Corr)= -2.0534127 E(CORR)= -594.12983768 Delta=-5.09D-08 NORM(A)= 0.13013896D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1332 NAB= 666 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0265904D-05 conv= 1.00D-05. RLE energy= -2.0534127230 DE(Corr)= -2.0534127 E(CORR)= -594.12983768 Delta=-7.25D-09 NORM(A)= 0.13013896D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 1332 NAB= 666 NAA= 0 NBB= 0. Norm of the A-vectors is 5.2348040D-06 conv= 1.00D-05. RLE energy= -2.0534127222 DE(Corr)= -2.0534127 E(CORR)= -594.12983768 Delta= 2.54D-10 NORM(A)= 0.13013896D+01 CI/CC converged in 16 iterations to DelEn= 2.54D-10 Conv= 1.00D-07 ErrA1= 5.23D-06 Conv= 1.00D-05 Largest amplitude= 2.39D-02 T4(AAA)= -0.22440186D-02 T4(AAB)= -0.36454702D-01 T5(AAA)= 0.13053486D-03 T5(AAB)= 0.15349088D-02 Time for triples= 429110.06 seconds. T4(CCSD)= -0.77397440D-01 T5(CCSD)= 0.33308873D-02 CCSD(T)= -0.59420390424D+03 Discarding MO integrals. 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