Gaussian 16 GINC-N7061 HUILINGS Title Card Required ES64L-G16RevA.03 13-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 13 13 16 17 101 (5D, 7F) def2SVP 33 33 33 33 33 33 C1[X(C4H9)] C1[X(C4H9)] C1[X(C4H9)] C1[X(C4H9)] C1[X(C4H9)] C1[X(C4H9)] UwB97XD def2SVP FTS #popt=(calcfc,ts,noeigen) freq guess=mix def2svp uwb97xd 48.0428 0 2 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.1196,-.4774,0;.7064,.7592,0;1.7611,-.2474,0;-.1255,-1.0724,.9163;.603,1.3679,.9061;.603,1.3679,-.9061;-.1255,-1.0724,-.9164;2.2335,-.5629,.9322;2.2334,-.5631,-.9321;-2.0695,.0107,0;-2.2309,.5986,-.9114;-2.6303,-.9315,-.0009;-2.2315,.5971,.9123; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2186008.1.msa_smp.q/Gau-13563.inp" -scrdir="/work/2186008.1.msa_smp.q/" nproc=8 mem=16GB #p opt=(calcfc,ts,noeigen) freq guess=mix def2svp uwb97xd 1/5=1,10=4,11=1,18=20,26=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=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=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=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,11=1,18=20,26=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 1 2 3 4 5 6 7 8 9 10 11 12 13 12 12 12 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 1 1 0 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 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 2 2 3 3 10 10 10 2 4 7 10 3 5 6 8 9 11 12 13 1.4872 1.0926 1.0926 2.01 1.458 1.0964 1.0964 1.0916 1.0916 1.0965 1.0965 1.0965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 2 4 4 7 1 1 1 3 3 5 2 2 8 1 1 1 11 11 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 10 10 10 10 10 10 4 7 10 7 10 10 3 5 6 5 6 6 8 9 9 11 12 13 12 13 13 117.1179 117.1176 109.689 114.0051 97.2973 97.2984 80.0764 114.1531 114.1548 116.8411 116.8437 111.4622 120.8387 120.8384 117.2817 105.8427 106.709 105.8568 112.6249 112.52 112.6245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 4 4 4 7 7 7 10 10 10 2 2 2 4 4 4 7 7 7 1 1 5 5 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 5 6 3 5 6 3 5 6 11 12 13 11 12 13 11 12 13 8 9 8 9 8 9 70.4349 -44.6461 -174.4811 -70.4405 174.4784 44.6434 179.9966 64.9155 -64.9195 59.768 179.9468 -59.8676 -177.9625 -57.7836 62.402 -62.5018 57.677 177.8626 -95.9975 95.9886 16.1514 -151.8625 151.8516 -16.1623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 105 A 101 A 163 105 121.6943877755 13 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 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 Berny optimization. saddle point Step number 5 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.20068 0.00075 0.00693 0.01146 0.02030 0.02937 0.03301 0.03663 0.03890 0.04151 0.05184 0.05968 0.06537 0.07742 0.08357 0.09419 0.10126 0.10426 0.10741 0.12836 0.13545 0.17225 0.34546 0.34982 0.35054 0.35596 0.35717 0.35765 0.36263 0.36333 0.36662 0.36799 0.38131 4.566077447e-09 -4.61709984e-08 Linear search 1 2 0.00019361 0.00000003 0.00000003 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.82555 2.05975 2.05975 3.94375 2.77951 2.07041 2.07041 2.06279 2.06279 2.06943 2.06988 2.06943 2.09499 2.09498 1.83056 2.04892 1.57697 1.57696 1.29809 2.00935 2.00935 2.05546 2.05547 1.95290 2.09412 2.09412 2.04363 1.81644 1.83010 1.81643 1.99195 1.98941 1.99195 1.40907 -0.57672 -2.88831 -1.40907 2.88832 0.57673 -3.14159 1.15580 -1.15579 1.04477 -3.14108 -1.04374 -3.12131 -1.02397 1.07336 -1.07233 1.02501 3.12235 -1.74500 1.74499 0.18450 -2.60870 2.60869 -0.18450 0.00002 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00006 0.00000 0.00000 0.00015 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00005 0.00005 -0.00009 -0.00017 0.00015 0.00015 0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00004 0.00008 0.00008 0.00006 0.00008 0.00004 0.00009 -0.00005 -0.00007 -0.00005 -0.00014 -0.00018 -0.00010 0.00014 0.00010 0.00018 -0.00000 -0.00005 0.00004 -0.00036 -0.00036 -0.00036 -0.00028 -0.00028 -0.00028 -0.00045 -0.00045 -0.00045 0.00036 -0.00036 0.00036 -0.00036 0.00037 -0.00035 0.00006 0.00000 0.00000 0.00015 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00005 0.00005 -0.00009 -0.00017 0.00015 0.00015 0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00004 0.00008 0.00008 0.00006 0.00008 0.00004 0.00009 -0.00005 -0.00007 -0.00005 -0.00014 -0.00018 -0.00010 0.00014 0.00010 0.00018 -0.00000 -0.00005 0.00004 -0.00036 -0.00036 -0.00036 -0.00028 -0.00028 -0.00028 -0.00045 -0.00045 -0.00045 0.00036 -0.00036 0.00036 -0.00036 0.00037 -0.00035 2.82562 2.05975 2.05975 3.94390 2.77947 2.07041 2.07041 2.06279 2.06279 2.06945 2.06989 2.06945 2.09504 2.09503 1.83046 2.04875 1.57712 1.57711 1.29811 2.00934 2.00935 2.05550 2.05550 1.95285 2.09419 2.09419 2.04369 1.81652 1.83015 1.81651 1.99190 1.98934 1.99190 1.40893 -0.57691 -2.88841 -1.40893 2.88842 0.57691 -3.14159 1.15576 -1.15575 1.04441 -3.14144 -1.04410 -3.12159 -1.02425 1.07309 -1.07278 1.02456 3.12190 -1.74463 1.74463 0.18485 -2.60906 2.60906 -0.18485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000009 0.000596 0.000194 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.080235e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 2 2 3 3 10 10 10 2 4 7 10 3 5 6 8 9 11 12 13 1.4952 1.09 1.09 2.0869 1.4709 1.0956 1.0956 1.0916 1.0916 1.0951 1.0953 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 2 4 4 7 1 1 1 3 3 5 2 2 8 1 1 1 11 11 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 10 10 10 10 10 10 4 7 10 7 10 10 3 5 6 5 6 6 8 9 9 11 12 13 12 13 13 120.0338 120.0336 104.8833 117.3945 90.3536 90.3532 74.375 115.1274 115.1275 117.7694 117.7696 111.8929 119.984 119.984 117.0914 104.0743 104.8573 104.0735 114.1302 113.9849 114.1303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 4 4 4 7 7 7 10 10 10 2 2 2 4 4 4 7 7 7 1 1 5 5 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 5 6 3 5 6 3 5 6 11 12 13 11 12 13 11 12 13 8 9 8 9 8 80.7339 -33.0438 -165.4882 -80.7337 165.4885 33.0441 -179.9997 66.2226 -66.2218 59.8609 -179.9703 -59.8018 -178.838 -58.6692 61.4993 -61.4399 58.7289 178.8974 -99.9809 99.9806 10.5708 -149.4677 149.4672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0054541146 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.1196,-.4774,0;.7064,.7592,0;1.7611,-.2474,0;-.1255,-1.0724,.9163;.603,1.3679,.9061;.603,1.3679,-.9061;-.1255,-1.0724,-.9164;2.2335,-.5629,.9322;2.2334,-.5631,-.9321;-2.0695,.0107,0;-2.2309,.5986,-.9114;-2.6303,-.9315,-.0009;-2.2315,.5971,.9123; 0.000000 1.487157 0.000000 1.894718 1.457956 0.000000 1.092618 2.210606 2.253754 0.000000 2.179016 1.096413 2.184326 2.546710 0.000000 2.179034 1.096410 2.184353 3.131617 1.812158 0.000000 1.092620 2.210604 2.253809 1.832748 3.131603 2.546718 0.000000 2.532435 2.224594 1.091575 2.413382 2.527269 3.124983 3.039968 0.000000 2.532350 2.224592 1.091577 3.039815 3.124988 2.527326 2.413317 1.864242 0.000000 2.010000 2.875054 3.839233 2.406620 3.131243 3.131304 2.406639 4.439927 4.439892 0.000000 2.538875 3.079657 4.181194 3.250500 3.453340 2.936448 2.687950 4.967717 4.613014 1.096537 0.000000 2.551399 3.740629 4.444335 2.671203 4.069846 4.069465 2.670553 4.966133 4.965703 1.096469 1.824745 0.000000 2.539080 3.080606 4.181654 2.687494 2.937402 3.454723 3.250640 4.613225 4.968210 1.096536 1.823686 1.824740 0.000000 C4H9(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.1196,-.4774,0;.7064,.7592,0;1.7611,-.2474,0;-.1255,-1.0724,.9163;.603,1.3679,.9061;.603,1.3679,-.9061;-.1255,-1.0724,-.9164;2.2335,-.5629,.9322;2.2334,-.5631,-.9321;-2.0695,.0107,0;-2.2309,.5986,-.9114;-2.6303,-.9315,-.0009;-2.2315,.5971,.9123; 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19.0132567 3.9858515 3.6186379 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 105 105 105 105 105 MxSgAt= 13 MxSgA2= 13. 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 105 105 105 105 105 MxSgAt= 13 MxSgA2= 13. 1 0.7799 Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 3847 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=60499188. 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= 5151 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 36 vectors produced by pass 0 Test12= 6.64D-15 2.38D-09 XBig12= 2.18D-01 2.30D-01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 6.64D-15 2.38D-09 XBig12= 1.18D-02 3.08D-02. 36 vectors produced by pass 2 Test12= 6.64D-15 2.38D-09 XBig12= 3.02D-04 5.77D-03. 36 vectors produced by pass 3 Test12= 6.64D-15 2.38D-09 XBig12= 6.95D-06 5.08D-04. 36 vectors produced by pass 4 Test12= 6.64D-15 2.38D-09 XBig12= 7.48D-08 5.89D-05. 36 vectors produced by pass 5 Test12= 6.64D-15 2.38D-09 XBig12= 5.91D-10 4.29D-06. 35 vectors produced by pass 6 Test12= 6.64D-15 2.38D-09 XBig12= 4.95D-12 2.99D-07. 12 vectors produced by pass 7 Test12= 6.64D-15 2.38D-09 XBig12= 3.00D-14 2.70D-08. InvSVY: IOpt=1 It= 1 EMax= 2.33D-15 Solved reduced A of dimension 263 with 36 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 76.469 -3.981 42.731 -0.001 0.000 43.565 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C H H H H H H C H H H 13 13 13 1 1 1 1 1 1 13 1 1 1 0.13702 -0.00587 0.19764 0.00960 0.00226 0.00227 0.00959 -0.00944 -0.00944 0.24479 -0.00474 -0.00441 -0.00473 154.03665 -6.59429 222.18225 42.90394 10.12389 10.13240 42.87893 -42.21551 -42.21618 275.19520 -21.16691 -19.70409 -21.16089 54.96411 -2.35301 79.28015 15.30919 3.61245 3.61549 15.30027 -15.06354 -15.06378 98.19649 -7.55288 -7.03091 -7.55073 51.38110 -2.19962 74.11202 14.31121 3.37697 3.37980 14.30287 -14.08158 -14.08180 91.79524 -7.06052 -6.57258 -7.05851 1 2 3 4 5 6 7 8 9 10 11 12 13 -0.155359 0.014075 0.258560 0.011329 -0.000556 -0.000557 0.011328 -0.008359 -0.008364 0.410377 -0.002641 0.009844 -0.002634 0.078994 0.020567 0.153083 -0.000025 0.003574 0.003572 -0.000027 -0.021347 -0.021338 -0.184353 -0.010689 0.019947 -0.010781 0.076365 -0.034642 -0.411643 -0.011303 -0.003018 -0.003016 -0.011300 0.029706 0.029702 -0.226024 0.013331 -0.029792 0.013414 1 2 3 4 5 6 7 8 9 10 11 12 13 0.085807 0.036159 0.622344 0.004170 -0.004383 -0.004383 0.004170 0.012962 0.012957 -0.163876 -0.009879 0.019063 -0.009887 0.000003 -0.000001 -0.000067 -0.004890 -0.003870 0.003870 0.004890 0.039310 -0.039310 0.000070 0.005938 0.000029 -0.005965 0.000004 -0.000002 -0.000060 -0.001013 0.006889 -0.006889 0.001011 -0.027663 0.027670 -0.000019 -0.027416 0.000048 0.027370 0.9505 -0.3108 -0.0 -0.0 -1.0E-4 1.0 0.3108 0.9505 1.0E-4 -0.1834 0.0764 0.1071 -24.613 10.247 14.365 -8.782 3.657 5.126 -8.21 3.418 4.792 1 C 13 -0.0 1.0E-4 1.0 0.738 -0.6748 1.0E-4 0.6748 0.738 -0.0 -0.0346 -0.019 0.0536 -4.649 -2.547 7.196 -1.659 -0.909 2.568 -1.551 -0.85 2.4 2 C 13 -0.6766 0.7364 -1.0E-4 -0.0 1.0E-4 1.0 0.7364 0.6766 -1.0E-4 -0.4188 -0.4116 0.8304 -56.193 -55.239 111.431 -20.051 -19.711 39.761 -18.744 -18.426 37.169 3 C 13 0.2003 0.0128 0.9796 -0.295 0.9543 0.0478 0.9343 0.2986 -0.1949 -0.0123 -0.0014 0.0137 -6.571 -0.728 7.3 -2.345 -0.26 2.605 -2.192 -0.243 2.435 4 H 1 0.19 -0.462 0.8663 0.8711 0.4864 0.0683 -0.4529 0.7416 0.4949 -0.0075 -0.0033 0.0108 -4.023 -1.764 5.788 -1.436 -0.63 2.065 -1.342 -0.589 1.931 5 H 1 -0.19 0.4621 0.8662 0.8711 0.4864 -0.0684 -0.4529 0.7415 -0.4949 -0.0075 -0.0033 0.0108 -4.023 -1.765 5.788 -1.435 -0.63 2.065 -1.342 -0.589 1.931 6 H 1 -0.2004 -0.0126 0.9796 -0.2949 0.9543 -0.0481 0.9343 0.2986 0.195 -0.0123 -0.0014 0.0137 -6.57 -0.729 7.299 -2.344 -0.26 2.605 -2.191 -0.243 2.435 7 H 1 -0.5948 0.6392 0.4876 0.6568 0.7361 -0.1637 0.4635 -0.2229 0.8576 -0.0545 -0.0036 0.0581 -29.085 -1.936 31.021 -10.378 -0.691 11.069 -9.702 -0.646 10.348 8 H 1 -0.5948 0.6391 -0.4876 0.6568 0.7361 0.1635 -0.4635 0.223 0.8576 -0.0545 -0.0036 0.0581 -29.085 -1.937 31.021 -10.378 -0.691 11.069 -9.702 -0.646 10.348 9 H 1 0.2492 0.9685 0.0025 -7.0E-4 -0.0024 1.0 0.9685 -0.2492 1.0E-4 -0.2265 -0.226 0.4525 -30.397 -30.33 60.727 -10.846 -10.823 21.669 -10.139 -10.117 20.256 10 C 13 0.1952 0.8387 0.5085 0.9418 -0.0156 -0.3359 0.2737 -0.5444 0.7929 -0.0296 -0.0046 0.0342 -15.799 -2.452 18.251 -5.637 -0.875 6.512 -5.27 -0.818 6.088 11 H 1 -3.0E-4 -8.0E-4 1.0 0.7925 -0.6099 -3.0E-4 0.6099 0.7925 9.0E-4 -0.0298 -0.0048 0.0346 -15.896 -2.575 18.47 -5.672 -0.919 6.591 -5.302 -0.859 6.161 12 H 1 1.65132646e-01 -9.90005711e-03 -8.27008411e-06 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 6 6 6 1 1 1 1 1 1 6 1 1 1 -0.076880906 0.004476779 0.000005358 0.000000303 0.000005451 0.000005894 0.039638699 0.004843930 -0.000004138 0.000002762 -0.000000462 0.000001441 0.000000593 -0.000001148 -0.000000359 0.000000366 -0.000002106 -0.000002461 0.000002529 0.000001775 -0.000000651 -0.000002581 -0.000001140 0.000001446 -0.000000985 0.000001346 0.000000088 0.037244004 -0.009326278 -0.000008095 -0.000006101 -0.000000211 0.000000745 -0.000001949 0.000001490 0.000000733 0.000003267 0.000000573 -0.000000000 0.076880906 0.015190669 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.7857 0.7811 0.7808 open 1 1 1 -157.525699633267 -157.525700416108 -0.000000782841 -157.525700467698 -0.000000051590 -157.525700472010 -0.000000004312 -157.525700473263 -0.000000001253 -157.525700473732 -0.000000000469 -157.525700473847 -0.000000000115 -157.525700473897 -0.000000000049 -157.525700473902 -0.000000000006 -157.525700473903 -0.000000000000 -157.525700474 10 0.7809 1.554561685368e+02 -6.067248405676e+02 1.718649689580e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459401 LenY= 2147447935 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. 0.7809 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C H H H H H H C H H H 13 13 13 1 1 1 1 1 1 13 1 1 1 0.10146 0.01289 0.16266 0.01205 0.00058 0.00058 0.01205 -0.00492 -0.00492 0.35286 -0.00779 -0.00745 -0.00779 114.06570 14.49311 182.86047 53.88076 2.57023 2.57081 53.88181 -21.98547 -21.98588 396.67776 -34.82447 -33.30482 -34.82563 40.70148 5.17150 65.24916 19.22600 0.91712 0.91733 19.22637 -7.84496 -7.84511 141.54449 -12.42624 -11.88399 -12.42665 38.04822 4.83438 60.99569 17.97269 0.85734 0.85753 17.97304 -7.33356 -7.33370 132.31746 -11.61619 -11.10929 -11.61658 1 2 3 4 5 6 7 8 9 10 11 12 13 -0.150063 0.026456 0.184447 0.009419 0.000338 0.000339 0.009419 -0.002699 -0.002700 0.662465 -0.006537 0.014001 -0.006541 0.070124 0.012899 0.076240 0.001497 0.001990 0.001990 0.001497 -0.016058 -0.016058 -0.294188 -0.016960 0.034221 -0.016870 0.079940 -0.039355 -0.260687 -0.010915 -0.002329 -0.002329 -0.010916 0.018757 0.018758 -0.368277 0.023496 -0.048222 0.023410 1 2 3 4 5 6 7 8 9 10 11 12 13 0.084552 0.055101 0.387838 -0.001255 0.000618 0.000618 -0.001255 0.007993 0.007993 -0.277504 -0.015009 0.030234 -0.015004 0.000000 0.000000 -0.000003 0.003796 -0.001029 0.001029 -0.003796 0.025664 -0.025664 -0.000003 0.007216 -0.000024 -0.007192 -0.000000 -0.000000 -0.000003 -0.001479 0.006635 -0.006635 0.001479 -0.015193 0.015193 0.000001 -0.044963 -0.000045 0.045008 0.9469 -0.3216 -0.0 0.0 0.0 1.0 0.3216 0.9469 -0.0 -0.1788 0.0799 0.0988 -23.991 10.727 13.264 -8.561 3.828 4.733 -8.003 3.578 4.424 1 C 13 -0.0 0.0 1.0 -0.6625 0.749 -0.0 0.749 0.6625 -0.0 -0.0394 -0.0358 0.0752 -5.281 -4.809 10.09 -1.884 -1.716 3.6 -1.762 -1.604 3.366 2 C 13 -0.6564 0.7544 0.0 0.0 -0.0 1.0 0.7544 0.6564 -0.0 -0.2612 -0.2607 0.5219 -35.057 -34.982 70.039 -12.509 -12.482 24.992 -11.694 -11.669 23.362 3 C 13 -0.1706 0.0936 0.9809 0.182 0.9813 -0.062 0.9684 -0.168 0.1845 -0.0117 0.0014 0.0104 -6.251 0.724 5.527 -2.231 0.258 1.972 -2.085 0.242 1.844 4 H 1 0.154 -0.5797 0.8002 0.9879 0.1038 -0.115 -0.0164 0.8082 0.5886 -0.0073 5.0E-4 0.0068 -3.913 0.279 3.634 -1.396 0.1 1.297 -1.305 0.093 1.212 5 H 1 -0.154 0.5796 0.8002 0.9879 0.1038 0.115 -0.0164 0.8082 -0.5886 -0.0073 5.0E-4 0.0068 -3.913 0.279 3.634 -1.396 0.1 1.297 -1.305 0.093 1.212 6 H 1 0.1706 -0.0936 0.9809 0.182 0.9813 0.062 0.9684 -0.1679 -0.1845 -0.0117 0.0014 0.0104 -6.252 0.724 5.527 -2.231 0.258 1.972 -2.085 0.242 1.844 7 H 1 -0.5687 0.672 0.4743 0.6453 0.7221 -0.2493 0.51 -0.1643 0.8443 -0.0335 -0.0037 0.0372 -17.898 -1.958 19.856 -6.386 -0.699 7.085 -5.97 -0.653 6.623 8 H 1 -0.5687 0.672 -0.4743 0.6453 0.7221 0.2493 -0.51 0.1643 0.8443 -0.0335 -0.0037 0.0372 -17.898 -1.958 19.856 -6.386 -0.699 7.085 -5.97 -0.653 6.623 9 H 1 0.2598 0.9657 -0.001 3.0E-4 0.001 1.0 0.9657 -0.2598 -0.0 -0.3689 -0.3683 0.7371 -49.497 -49.419 98.916 -17.662 -17.634 35.296 -16.511 -16.484 32.995 10 C 13 0.2152 0.8362 0.5045 0.9504 -0.0605 -0.3051 0.2246 -0.5451 0.8077 -0.048 -0.0079 0.0558 -25.584 -4.214 29.798 -9.129 -1.504 10.633 -8.534 -1.406 9.939 11 H 1 1.0E-4 5.0E-4 1.0 0.8115 -0.5843 2.0E-4 0.5843 0.8115 -5.0E-4 -0.0482 -0.0078 0.056 -25.729 -4.145 29.874 -9.181 -1.479 10.66 -8.582 -1.383 9.965 12 H 1 PT964.100S Wed Mar 13 16:17:06 2024 -10.31783 -10.30482 -10.30011 -10.28779 -0.92753 -0.76720 -0.69152 -0.68260 -0.58142 -0.53579 -0.48657 -0.48160 -0.45319 -0.44038 -0.43000 -0.37380 -0.22893 0.13303 0.16188 0.17026 0.18403 0.19107 0.22630 0.22998 0.23922 0.25498 0.27372 0.28984 0.35385 0.47269 0.49599 0.50728 0.52735 0.56189 0.57450 0.60146 0.64537 0.67680 0.70037 0.72374 0.74680 0.75330 0.76808 0.76932 0.77402 0.78619 0.78783 0.79264 0.81922 0.83111 0.95785 0.98071 1.03585 1.15784 1.25862 1.30168 1.36772 1.39662 1.42675 1.44122 1.60074 1.65309 1.68255 1.73119 1.76130 1.76465 1.80157 1.80967 1.82073 1.83559 1.84149 1.88296 1.93707 1.97682 1.99768 2.10749 2.11240 2.13428 2.16730 2.18621 2.22827 2.26585 2.28684 2.37405 2.41070 2.44482 2.49172 2.49275 2.52157 2.53517 2.74617 2.77209 2.85180 2.88488 2.92988 2.99718 2.99794 3.01582 3.07832 3.09928 3.26130 -10.31913 -10.30426 -10.29373 -10.27789 -0.91950 -0.74335 -0.68175 -0.67382 -0.57821 -0.52909 -0.47900 -0.47207 -0.44673 -0.43805 -0.42282 -0.33048 0.02894 0.13575 0.16336 0.17634 0.18597 0.21381 0.23111 0.23414 0.24640 0.25626 0.27656 0.29246 0.35834 0.47577 0.49794 0.51092 0.52845 0.58610 0.59421 0.60932 0.65584 0.68595 0.70230 0.72882 0.75499 0.75603 0.77328 0.77371 0.78069 0.79046 0.79173 0.80151 0.82862 0.83589 0.95996 0.98708 1.04943 1.15827 1.27078 1.31785 1.37351 1.40049 1.42881 1.44659 1.59987 1.66160 1.68512 1.73307 1.76365 1.77556 1.80197 1.81126 1.82416 1.83754 1.85222 1.88709 1.93972 1.97961 2.00267 2.12720 2.13354 2.15220 2.17030 2.19445 2.23638 2.26671 2.30059 2.37679 2.42330 2.44831 2.49346 2.50393 2.53936 2.55045 2.75085 2.77522 2.86246 2.89558 2.93261 3.00848 3.01237 3.02649 3.08144 3.10231 3.26521 2-A. 1.34641656e-01 6.06676489e-03 -1.24758020e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3422 0.0154 -0.0000 0.3426 -30.3867 -27.5494 -25.6478 0.1700 0.0000 0.0000 -2.5254 0.3119 2.2135 0.1700 0.0000 0.0000 4.6874 1.2069 -0.0009 -1.6704 -2.6442 0.0001 1.4699 0.1599 0.0008 0.0003 -428.0788 -96.0609 -53.9768 -0.6228 -0.0004 3.5592 0.0003 0.0023 -0.0001 -83.3558 -72.2324 -22.3017 -0.0011 -0.0020 -1.6680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -157.5257005 0.780859 0. 0.750188 6.554E-9 8.859E-6 -1.87665,0.2309489,1.6457011,0.1338382,-0.0001057,-0.0003773 C01 [X(C4H9)] 0.1346622 0.0055912 0.0000062 0.000009350 -0.000017686 0.000000126 0.000008444 0.000019312 -0.000000578 0.000007663 0.000026850 -0.000000073 0.000005978 -0.000013688 -0.000007704 -0.000001750 0.000003920 -0.000002246 -0.000001807 0.000003956 0.000002261 0.000005680 -0.000014779 0.000008390 -0.000010034 -0.000012314 0.000002093 -0.000009900 -0.000012189 -0.000002080 0.000005863 0.000008091 -0.000000010 -0.000008132 0.000004526 0.000000954 -0.000003122 0.000000626 -0.000000726 -0.000008232 0.000003373 -0.000000406 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.0449,-.5226,-.0001;.6976,.7752,.0002;1.7304,-.272,0;-.1839,-1.0718,.931;.5814,1.3774,.9081;.5815,1.3779,-.9073;-.1839,-1.0713,-.9316;2.2301,-.5456,.9311;2.2302,-.5451,-.9312;-2.0617,.0137,-.0001;-2.182,.5978,-.9186;-2.6052,-.9373,.0002;-2.1818,.5982,.9181; Gaussian 16 GINC-N7061 HUILINGS Title Card Required ES64L-G16RevA.03 33 C1[X(C4H9)] UwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.0449,-.5226,-.0001;.6976,.7752,.0002;1.7304,-.272,0;-.1839,-1.0718,.931;.5814,1.3774,.9081;.5815,1.3779,-.9073;-.1839,-1.0713,-.9316;2.2301,-.5456,.9311;2.2302,-.5451,-.9312;-2.0617,.0137,-.0001;-2.182,.5978,-.9186;-2.6052,-.9373,.0002;-2.1818,.5982,.9181; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 12 12 12 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/2186008.1.msa_smp.q/Gau-13564.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 2 2 3 3 10 10 10 2 4 7 10 3 5 6 8 9 11 12 13 1.4952 1.09 1.09 2.0869 1.4709 1.0956 1.0956 1.0916 1.0916 1.0951 1.0953 1.0951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 2 4 4 7 1 1 1 3 3 5 2 2 8 1 1 1 11 11 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 10 10 10 10 10 10 4 7 10 7 10 10 3 5 6 5 6 6 8 9 9 11 12 13 12 13 13 120.0338 120.0336 104.8833 117.3945 90.3536 90.3532 74.375 115.1274 115.1275 117.7694 117.7696 111.8929 119.984 119.984 117.0914 104.0743 104.8573 104.0735 114.1302 113.9849 114.1303 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 4 4 4 7 7 7 10 10 10 2 2 2 4 4 4 7 7 7 1 1 5 5 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 3 5 6 3 5 6 3 5 6 11 12 13 11 12 13 11 12 13 8 9 8 9 8 9 80.7339 -33.0438 -165.4882 -80.7337 165.4885 33.0441 -179.9997 66.2226 -66.2218 59.8609 -179.9703 -59.8018 -178.838 -58.6692 61.4993 -61.4399 58.7289 178.8974 -99.9809 99.9806 10.5708 -149.4677 149.4672 -10.5713 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point 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. -0.18457 0.00084 0.00776 0.01764 0.02021 0.03097 0.03310 0.03547 0.03903 0.03923 0.04955 0.05502 0.05561 0.06505 0.07119 0.07907 0.09486 0.10197 0.10911 0.10993 0.13006 0.18095 0.33942 0.35207 0.35226 0.35814 0.36053 0.36060 0.36592 0.36674 0.36742 0.36828 0.36934 R4 A7 D6 D2 D24 1 -0.67201 0.48905 0.21278 -0.21278 -0.14370 D21 D4 D1 A9 A8 Angle between quadratic step and forces= 68.71 degrees. 1 2 0.00026465 0.00000005 0.00000005 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.82555 2.05975 2.05975 3.94375 2.77951 2.07041 2.07041 2.06279 2.06279 2.06943 2.06988 2.06943 2.09499 2.09498 1.83056 2.04892 1.57697 1.57696 1.29809 2.00935 2.00935 2.05546 2.05547 1.95290 2.09412 2.09412 2.04363 1.81644 1.83010 1.81643 1.99195 1.98941 1.99195 1.40907 -0.57672 -2.88831 -1.40907 2.88832 0.57673 -3.14159 1.15580 -1.15579 1.04477 -3.14108 -1.04374 -3.12131 -1.02397 1.07336 -1.07233 1.02501 3.12235 -1.74500 1.74499 0.18450 -2.60870 2.60869 -0.18450 0.00002 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00007 0.00000 0.00000 0.00016 -0.00003 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00007 0.00008 -0.00017 -0.00022 0.00018 0.00019 0.00002 -0.00000 -0.00001 0.00003 0.00003 -0.00004 0.00008 0.00008 0.00007 0.00012 0.00002 0.00013 -0.00006 -0.00008 -0.00006 -0.00014 -0.00018 -0.00010 0.00014 0.00010 0.00018 -0.00001 -0.00005 0.00003 -0.00052 -0.00053 -0.00053 -0.00042 -0.00042 -0.00043 -0.00063 -0.00064 -0.00064 0.00039 -0.00038 0.00039 -0.00038 0.00039 -0.00038 0.00007 0.00000 0.00000 0.00016 -0.00003 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00007 0.00008 -0.00017 -0.00022 0.00018 0.00019 0.00002 -0.00000 -0.00001 0.00003 0.00003 -0.00004 0.00008 0.00008 0.00007 0.00012 0.00002 0.00013 -0.00006 -0.00008 -0.00006 -0.00014 -0.00018 -0.00010 0.00014 0.00010 0.00018 -0.00001 -0.00005 0.00003 -0.00052 -0.00053 -0.00053 -0.00042 -0.00042 -0.00043 -0.00063 -0.00064 -0.00064 0.00039 -0.00038 0.00039 -0.00038 0.00040 -0.00038 2.82563 2.05975 2.05975 3.94391 2.77948 2.07041 2.07041 2.06279 2.06279 2.06945 2.06989 2.06945 2.09506 2.09506 1.83039 2.04870 1.57714 1.57715 1.29811 2.00935 2.00935 2.05550 2.05550 1.95285 2.09420 2.09420 2.04370 1.81655 1.83012 1.81655 1.99189 1.98933 1.99189 1.40893 -0.57691 -2.88842 -1.40893 2.88842 0.57691 3.14159 1.15575 -1.15576 1.04425 3.14158 -1.04427 -3.12173 -1.02440 1.07294 -1.07296 1.02437 3.12171 -1.74460 1.74461 0.18489 -2.60909 2.60909 -0.18489 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000009 0.000892 0.000265 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.451525e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 1 2 2 2 3 3 10 10 10 2 4 7 10 3 5 6 8 9 11 12 13 1.4952 1.09 1.09 2.0869 1.4709 1.0956 1.0956 1.0916 1.0916 1.0951 1.0953 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 2 4 4 7 1 1 1 3 3 5 2 2 8 1 1 1 11 11 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 10 10 10 10 10 10 4 7 10 7 10 10 3 5 6 5 6 6 8 9 9 11 12 13 12 13 13 120.0338 120.0336 104.8833 117.3945 90.3536 90.3532 74.375 115.1274 115.1275 117.7694 117.7696 111.8929 119.984 119.984 117.0914 104.0743 104.8573 104.0735 114.1302 113.9849 114.1303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 4 4 4 7 7 7 10 10 10 2 2 2 4 4 4 7 7 7 1 1 5 5 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 3 3 3 3 3 3 5 6 3 5 6 3 5 6 11 12 13 11 12 13 11 12 13 8 9 8 9 8 80.7339 -33.0438 -165.4882 -80.7337 165.4885 33.0441 180.0003 66.2226 -66.2218 59.8609 180.0297 -59.8018 -178.838 -58.6692 61.4993 -61.4399 58.7289 178.8974 -99.9809 99.9806 10.5708 -149.4677 149.4672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 105 A 101 A 101 163 105 17 16 121.8835760126 13 13 13 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD 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=121 Grimme-D2 -0.0055734137 0.000000 1.495219 0.000000 1.792874 1.470852 0.000000 1.089970 2.248361 2.274016 0.000000 2.197112 1.095614 2.205766 2.566152 0.000000 2.197114 1.095614 2.205768 3.157000 1.815464 0.000000 1.089970 2.248359 2.274013 1.862615 3.156998 2.566152 0.000000 2.458309 2.227047 1.091583 2.470712 2.533103 3.130124 3.094070 0.000000 2.458305 2.227048 1.091583 3.094068 3.130124 2.533107 2.470702 1.862365 0.000000 2.086943 2.862514 3.802886 2.360390 3.109841 3.109834 2.360384 4.427168 4.427160 0.000000 2.581879 3.027851 4.111842 3.193878 3.403136 2.871555 2.603601 4.918880 4.557816 1.095098 0.000000 2.593715 3.720423 4.386369 2.597535 4.041935 4.042177 2.597924 4.939673 4.939871 1.095335 1.838406 0.000000 2.581868 3.027387 4.111672 2.604001 2.871065 3.402414 3.193872 4.557811 4.918652 1.095098 1.836695 1.838407 0.000000 C4H9(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 48.0428 AuxInfo=1/0/N:1;2;3;10;4;5;6;7;8;9;11;12;13/rA:13nC0C0C0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;/rC:-.0496,-.5151,0;.6883,.7854,0;1.7248,-.2582,0;-.1866,-1.0645,.9313;.5701,1.3874,.9077;.5701,1.3874,-.9077;-.1866,-1.0645,-.9313;2.2255,-.5298,.9312;2.2255,-.5298,-.9312;-2.0683,.0141,0;-2.1907,.5975,-.9186;-2.6084,-.9388,.0005;-2.1904,.5984,.9181; 19.0132567 3.9858515 3.6186379 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 105 105 105 105 105 MxSgAt= 13 MxSgA2= 13. 1 open 1 1 1 -157.525700473903 -157.525700474 1 0.7809 1.554561684215e+02 -6.067248401136e+02 1.718649686193e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147459401 LenY= 2147447935 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. 0.7809 Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 3847 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=60499188. 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= 5151 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 6.64D-15 2.38D-09 XBig12= 7.98D+01 5.92D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 6.64D-15 2.38D-09 XBig12= 6.87D+00 6.69D-01. 39 vectors produced by pass 2 Test12= 6.64D-15 2.38D-09 XBig12= 2.64D-01 8.16D-02. 39 vectors produced by pass 3 Test12= 6.64D-15 2.38D-09 XBig12= 5.87D-03 1.94D-02. 39 vectors produced by pass 4 Test12= 6.64D-15 2.38D-09 XBig12= 5.77D-05 1.20D-03. 39 vectors produced by pass 5 Test12= 6.64D-15 2.38D-09 XBig12= 3.97D-07 9.05D-05. 38 vectors produced by pass 6 Test12= 6.64D-15 2.38D-09 XBig12= 3.29D-09 1.08D-05. 13 vectors produced by pass 7 Test12= 6.64D-15 2.38D-09 XBig12= 1.92D-11 6.27D-07. 3 vectors produced by pass 8 Test12= 6.64D-15 2.38D-09 XBig12= 1.15D-13 4.95D-08. 1 vectors produced by pass 9 Test12= 6.64D-15 2.38D-09 XBig12= 6.33D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 289 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 54.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.036 -2.725 40.765 -0.000 -0.000 40.425 76.089 -2.731 42.717 0.000 0.000 43.348 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C H H H H H H C H H H 13 13 13 1 1 1 1 1 1 13 1 1 1 0.10146 0.01289 0.16266 0.01205 0.00058 0.00058 0.01205 -0.00492 -0.00492 0.35286 -0.00779 -0.00745 -0.00779 114.06577 14.49309 182.86053 53.88075 2.57024 2.57082 53.88180 -21.98549 -21.98589 396.67775 -34.82447 -33.30482 -34.82563 40.70150 5.17149 65.24918 19.22599 0.91713 0.91733 19.22637 -7.84497 -7.84511 141.54449 -12.42624 -11.88399 -12.42665 38.04825 4.83437 60.99571 17.97268 0.85734 0.85753 17.97303 -7.33357 -7.33370 132.31745 -11.61619 -11.10929 -11.61658 1 2 3 4 5 6 7 8 9 10 11 12 13 -0.150063 0.026456 0.184447 0.009419 0.000338 0.000339 0.009419 -0.002699 -0.002700 0.662465 -0.006537 0.014001 -0.006541 0.070124 0.012899 0.076240 0.001497 0.001990 0.001990 0.001497 -0.016058 -0.016058 -0.294188 -0.016960 0.034221 -0.016870 0.079940 -0.039355 -0.260687 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