Gaussian 16 GINC-N1083 HUILINGS Title Card Required ES64L-G16RevA.03 13-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 17 17 23 24 139 (5D, 7F) def2SVP 45 45 45 45 45 45 45 45 45 C1[X(C6H11)] C1[X(C6H11)] C1[X(C6H11)] C1[X(C6H11)] C1[X(C6H11)] C1[X(C6H11)] C1[X(C6H11)] C1[X(C6H11)] C1[X(C6H11)] UwB97XD def2SVP FTS #popt=(calcfc,ts,noeigen) freq guess=mix def2svp uwb97xd 72.0642 0 2 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2468,-1.1791,.0849;-.4378,.1096,-.3729;-.143,-1.5164,1.0579;.1142,-1.9958,-.6368;.0691,1.2751,.391;-.0051,1.1709,1.4845;-.2868,2.2475,.0391;-.5472,.2513,-1.4529;1.2615,.7655,-.269;1.6784,-.6157,.135;2.1634,-.6804,1.1261;2.3527,-1.0772,-.5993;1.7552,1.3242,-1.0684;-2.3787,-.1908,.0049;-2.9141,.6953,-.3566;-2.6726,-1.102,-.5311;-2.4527,-.306,1.0938; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2186011.1.pod_smp.q/Gau-41439.inp" -scrdir="/work/2186011.1.pod_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 14 15 16 17 12 12 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 1 1 1 0 0 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 -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 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 2 5 5 5 9 9 10 10 14 14 14 2 3 4 10 5 8 9 14 6 7 9 10 13 11 12 15 16 17 1.5293 1.1011 1.098 1.5392 1.4828 1.0947 1.8244 2.0 1.1009 1.0937 1.455 1.4983 1.0931 1.1053 1.0986 1.0966 1.0973 1.0975 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 1 5 5 8 8 9 2 2 6 6 7 2 2 5 5 10 1 1 1 9 9 11 2 2 2 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 3 4 10 4 10 10 5 8 9 14 8 14 9 14 14 6 7 7 9 9 10 13 10 13 13 9 11 12 11 12 12 15 16 17 16 17 17 111.3611 112.0867 96.7551 108.0737 114.3682 113.9465 110.7991 116.6877 82.4732 104.5529 116.1436 110.6405 95.8959 96.2449 161.2835 114.4701 114.952 112.4394 118.2069 115.6074 86.7345 124.2475 115.376 121.523 122.8686 94.0074 114.5742 113.2919 114.6972 112.1961 107.7822 106.8726 107.0039 105.5814 112.2812 112.2708 112.2981 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|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 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3 3 3 3 4 4 4 4 10 10 10 10 2 2 2 3 3 3 4 4 4 1 1 8 8 14 14 1 1 8 8 14 14 1 1 1 5 5 5 8 8 8 9 9 9 6 6 7 7 2 2 2 5 5 5 13 13 13 1 1 1 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 2 2 2 2 2 2 2 2 2 5 5 5 5 9 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 10 10 10 5 8 9 14 5 8 9 14 5 8 9 14 9 11 12 9 11 12 9 11 12 6 7 6 7 6 7 10 13 10 13 10 13 15 16 17 15 16 17 15 16 17 15 16 17 10 13 10 13 1 11 12 1 11 12 1 11 12 75.1769 -148.894 118.2658 -44.0445 -163.6105 -27.6813 -120.5215 77.1681 -44.3254 91.6037 -1.2365 -163.5468 1.4964 121.0079 -114.7649 -115.6532 3.8583 128.0856 119.3298 -121.1586 3.0686 -54.5126 173.0876 169.2978 36.8979 60.9746 -71.4252 1.2635 129.4902 -114.955 13.2717 114.8346 -116.9387 -177.249 -56.78 63.0337 63.4226 -176.1085 -56.2947 -57.5665 62.9024 -177.2838 72.5999 -166.9311 -47.1173 47.4109 -137.9761 -175.08 -0.467 -1.2476 -120.6593 115.9263 43.9204 -75.4913 161.0943 -130.6122 109.9761 -13.4383 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|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|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 145 A 139 A 227 145 241.6251391897 17 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 8 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.09833 0.00062 0.00245 0.00487 0.00759 0.01496 0.02003 0.02507 0.02894 0.03005 0.03376 0.03439 0.03568 0.03795 0.03897 0.04195 0.04328 0.04814 0.04980 0.05225 0.05324 0.06268 0.06757 0.08288 0.09078 0.09373 0.10265 0.12088 0.15470 0.24079 0.24644 0.25594 0.30067 0.31656 0.33094 0.33958 0.34141 0.34566 0.34817 0.35267 0.35377 0.35494 0.35626 0.35860 0.36119 5.029491823e-10 -2.51238854e-08 Linear search 1 2 0.00025845 0.00000009 0.00000009 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.90029 2.08367 2.07543 2.91510 2.82378 2.05956 3.31003 4.13266 2.08050 2.06710 2.78342 2.85960 2.06338 2.08797 2.07562 2.06670 2.06794 2.06720 1.97767 1.95101 1.66082 1.88426 2.01995 1.96501 1.94013 2.15328 1.47088 1.73669 2.11854 1.83176 1.92521 1.51338 2.73986 2.03604 2.00311 1.96359 2.08742 2.01457 1.53360 2.17764 1.97466 2.13036 2.17787 1.61746 2.02038 1.96427 2.00835 1.96227 1.88364 1.81583 1.79248 1.76428 2.01427 2.01253 2.01405 1.31173 -2.22309 2.13001 -0.61166 -2.83757 -0.08920 -2.01929 1.52223 -0.79846 1.94990 0.01982 -2.72185 -0.02285 2.06409 -2.04142 -2.09955 -0.01262 2.16506 2.00481 -2.19144 -0.01376 -0.86991 3.06241 2.65588 0.30502 0.99161 -1.35924 -0.02013 2.28368 -2.17617 0.12764 1.74027 -2.23911 -3.09069 -0.98501 1.10036 1.18433 -2.99317 -0.90780 -0.93866 1.16703 -3.03079 1.48583 -2.69167 -0.60631 0.73290 -2.38372 -3.12000 0.04656 0.01995 -2.07694 2.04024 0.88369 -1.21320 2.90398 -2.28368 1.90262 -0.26339 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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 0.00000 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 0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00008 -0.00016 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00004 0.00004 0.00001 -0.00000 -0.00002 0.00002 -0.00006 0.00009 -0.00002 -0.00019 0.00004 -0.00012 0.00012 0.00013 -0.00017 0.00007 -0.00003 -0.00001 -0.00002 0.00003 0.00005 -0.00011 0.00001 -0.00003 0.00002 -0.00005 0.00001 -0.00002 0.00006 -0.00001 0.00000 0.00024 -0.00021 0.00001 0.00000 -0.00004 0.00000 -0.00010 0.00009 -0.00006 0.00015 -0.00010 0.00009 -0.00006 0.00014 -0.00007 0.00012 -0.00003 0.00018 0.00003 0.00008 0.00007 0.00008 0.00013 0.00012 0.00009 0.00013 0.00013 0.00010 0.00007 -0.00010 -0.00013 -0.00020 -0.00023 0.00003 0.00005 -0.00008 -0.00006 -0.00057 -0.00055 0.00064 0.00065 0.00058 0.00081 0.00082 0.00075 0.00075 0.00076 0.00069 0.00122 0.00124 0.00117 -0.00003 -0.00005 -0.00004 -0.00005 -0.00003 -0.00004 -0.00008 0.00003 0.00002 -0.00002 0.00005 0.00004 0.00000 0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00008 -0.00016 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00004 0.00004 0.00001 -0.00000 -0.00002 0.00002 -0.00006 0.00009 -0.00002 -0.00019 0.00004 -0.00012 0.00012 0.00013 -0.00017 0.00007 -0.00003 -0.00001 -0.00002 0.00003 0.00005 -0.00011 0.00001 -0.00003 0.00002 -0.00005 0.00001 -0.00002 0.00006 -0.00001 0.00000 0.00024 -0.00021 0.00001 0.00000 -0.00004 0.00000 -0.00010 0.00009 -0.00006 0.00015 -0.00010 0.00009 -0.00006 0.00014 -0.00007 0.00012 -0.00003 0.00018 0.00003 0.00008 0.00007 0.00008 0.00013 0.00012 0.00009 0.00013 0.00013 0.00010 0.00007 -0.00010 -0.00013 -0.00020 -0.00023 0.00003 0.00005 -0.00008 -0.00006 -0.00057 -0.00055 0.00064 0.00065 0.00058 0.00081 0.00082 0.00075 0.00075 0.00076 0.00069 0.00122 0.00124 0.00117 -0.00003 -0.00005 -0.00004 -0.00005 -0.00003 -0.00004 -0.00008 0.00003 0.00002 -0.00002 0.00005 0.00004 0.00000 2.90030 2.08368 2.07543 2.91512 2.82381 2.05956 3.30994 4.13249 2.08050 2.06710 2.78343 2.85958 2.06338 2.08797 2.07562 2.06671 2.06794 2.06721 1.97763 1.95105 1.66083 1.88425 2.01993 1.96503 1.94007 2.15338 1.47086 1.73650 2.11858 1.83164 1.92533 1.51352 2.73969 2.03611 2.00308 1.96358 2.08739 2.01460 1.53366 2.17753 1.97467 2.13033 2.17790 1.61741 2.02039 1.96425 2.00841 1.96226 1.88364 1.81607 1.79227 1.76429 2.01427 2.01249 2.01406 1.31163 -2.22300 2.12995 -0.61151 -2.83767 -0.08911 -2.01935 1.52237 -0.79853 1.95003 0.01979 -2.72167 -0.02282 2.06417 -2.04134 -2.09947 -0.01249 2.16518 2.00489 -2.19131 -0.01364 -0.86981 3.06248 2.65578 0.30489 0.99141 -1.35948 -0.02010 2.28372 -2.17625 0.12758 1.73970 -2.23966 -3.09005 -0.98436 1.10094 1.18514 -2.99235 -0.90705 -0.93791 1.16778 -3.03010 1.48705 -2.69044 -0.60514 0.73287 -2.38377 -3.12004 0.04651 0.01992 -2.07698 2.04016 0.88372 -1.21318 2.90396 -2.28362 1.90266 -0.26339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001177 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.231061e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 2 5 5 5 9 9 10 10 14 14 14 2 3 4 10 5 8 9 14 6 7 9 10 13 11 12 15 16 17 1.5348 1.1026 1.0983 1.5426 1.4943 1.0899 1.7516 2.1869 1.101 1.0939 1.4729 1.5132 1.0919 1.1049 1.0984 1.0937 1.0943 1.0939 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 1 5 5 8 8 9 2 2 6 6 7 2 2 5 5 10 1 1 1 9 9 11 2 2 2 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 3 4 10 4 10 10 5 8 9 14 8 14 9 14 14 6 7 7 9 9 10 13 10 13 13 9 11 12 11 12 12 15 16 17 16 17 17 113.3119 111.7846 95.1578 107.9599 115.7345 112.5868 111.1612 123.374 84.2753 99.505 121.3835 104.9521 110.3062 86.7106 156.9824 116.6566 114.7697 112.5054 119.6002 115.4264 87.8689 124.7695 113.1395 122.0606 124.7829 92.6736 115.7592 112.5445 115.0701 112.4301 107.9246 104.0394 102.7014 101.0855 115.4091 115.3093 115.3967 -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|-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 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3 3 3 3 4 4 4 4 10 10 10 10 2 2 2 3 3 3 4 4 4 1 1 8 8 14 14 1 1 8 8 14 14 1 1 1 5 5 5 8 8 8 9 9 9 6 6 7 7 2 2 2 5 5 5 13 13 1 1 1 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 2 2 2 2 2 2 2 2 2 5 5 5 5 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 10 10 5 8 9 14 5 8 9 14 5 8 9 14 9 11 12 9 11 12 9 11 12 6 7 6 7 6 7 10 13 10 13 10 13 15 16 17 15 16 17 15 16 17 15 16 17 10 13 10 13 1 11 12 1 11 12 1 11 75.1566 -127.3737 122.0404 -35.0454 -162.5807 -5.1109 -115.6968 87.2174 -45.7485 111.7213 1.1353 -155.9505 -1.3091 118.2635 -116.9647 -120.2955 -0.723 124.0489 114.867 -125.5604 -0.7886 -49.8424 175.4633 152.1708 17.4766 56.8153 -77.8789 -1.1535 130.845 -124.6853 7.3131 99.7099 -128.2917 -177.0835 -56.4366 63.0461 67.8571 -171.496 -52.0133 -53.7811 66.8657 -173.6516 85.1316 -154.2215 -34.7388 41.9921 -136.5769 -178.7631 2.6679 1.1431 -118.9998 116.8971 50.6316 -69.5113 166.3856 -130.845 109.0121 -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|-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|-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 -0.0096978540 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2468,-1.1791,.0849;-.4378,.1096,-.3729;-.143,-1.5164,1.0579;.1142,-1.9958,-.6368;.0691,1.2751,.391;-.0051,1.1709,1.4845;-.2868,2.2475,.0391;-.5472,.2513,-1.4529;1.2615,.7655,-.269;1.6783,-.6157,.135;2.1634,-.6804,1.1261;2.3527,-1.0772,-.5993;1.7552,1.3242,-1.0684;-2.3787,-.1908,.0049;-2.9141,.6953,-.3566;-2.6726,-1.102,-.5311;-2.4527,-.306,1.0938; 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6.0666048 2.8115713 2.1943341 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= 145 145 145 145 145 MxSgAt= 17 MxSgA2= 17. 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= 145 145 145 145 145 MxSgAt= 17 MxSgA2= 17. 1 0.7744 Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111 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. 5025 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=197126732. 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= 9730 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 1.01D-14 1.85D-09 XBig12= 2.14D-01 2.21D-01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.01D-14 1.85D-09 XBig12= 1.03D-02 3.06D-02. 48 vectors produced by pass 2 Test12= 1.01D-14 1.85D-09 XBig12= 3.00D-04 3.64D-03. 48 vectors produced by pass 3 Test12= 1.01D-14 1.85D-09 XBig12= 7.89D-06 6.95D-04. 48 vectors produced by pass 4 Test12= 1.01D-14 1.85D-09 XBig12= 9.14D-08 5.13D-05. 48 vectors produced by pass 5 Test12= 1.01D-14 1.85D-09 XBig12= 7.13D-10 2.72D-06. 48 vectors produced by pass 6 Test12= 1.01D-14 1.85D-09 XBig12= 5.66D-12 2.42D-07. 19 vectors produced by pass 7 Test12= 1.01D-14 1.85D-09 XBig12= 3.74D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 355 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 94.218 5.893 65.811 -3.115 -1.327 63.960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H H C H H H C C H H H C H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 1 1 1 0.07200 0.09835 -0.00033 -0.00066 -0.01263 0.00820 -0.00029 0.01357 0.17142 -0.03910 0.01355 0.00245 -0.01042 0.20100 -0.00452 -0.00318 -0.00330 80.94717 110.56307 -1.47261 -2.95180 -14.19897 36.66022 -1.28480 60.63997 192.70558 -43.95986 60.54774 10.97339 -46.57546 225.96745 -20.20315 -14.20899 -14.77003 28.88396 39.45165 -0.52547 -1.05328 -5.06654 13.08128 -0.45845 21.63785 68.76214 -15.68597 21.60494 3.91558 -16.61928 80.63081 -7.20899 -5.07012 -5.27031 27.00107 36.87987 -0.49121 -0.98462 -4.73627 12.22853 -0.42856 20.22732 64.27966 -14.66343 20.19655 3.66033 -15.53590 75.37463 -6.73904 -4.73961 -4.92675 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.002382 -0.135513 0.000252 -0.001562 0.003547 -0.000120 0.002093 0.009083 0.143985 -0.002736 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0.7803 -0.6198 -0.5367 0.4887 0.6879 0.8396 0.3904 0.3777 -0.013 -0.0 0.013 -6.941 -0.005 6.946 -2.477 -0.002 2.479 -2.315 -0.002 2.317 8 H 1 0.7372 -0.4984 -0.4562 0.1197 0.7608 -0.6378 0.665 0.4156 0.6206 -0.4445 -0.4418 0.8863 -59.653 -59.281 118.934 -21.286 -21.153 42.439 -19.898 -19.774 39.672 9 C 13 0.8357 0.5073 -0.2103 -0.1218 0.5446 0.8298 -0.5354 0.6679 -0.517 -0.0089 -0.0034 0.0122 -1.19 -0.452 1.642 -0.425 -0.161 0.586 -0.397 -0.151 0.548 10 C 13 -0.4164 0.4199 0.8064 0.8261 0.5452 0.1427 -0.3798 0.7256 -0.5739 -0.007 -0.0053 0.0123 -3.723 -2.843 6.566 -1.329 -1.014 2.343 -1.242 -0.948 2.19 11 H 1 -0.3397 -0.2682 0.9015 0.789 0.4405 0.4284 -0.512 0.8568 0.062 -0.0085 -0.0053 0.0138 -4.557 -2.827 7.384 -1.626 -1.009 2.635 -1.52 -0.943 2.463 12 H 1 -0.6226 0.7646 0.1668 0.6331 0.3669 0.6816 -0.46 -0.53 0.7124 -0.0583 -0.0021 0.0604 -31.108 -1.096 32.204 -11.1 -0.391 11.491 -10.377 -0.365 10.742 13 H 1 0.1076 0.4896 0.8653 -0.2604 0.8538 -0.4508 0.9595 0.1768 -0.2194 -0.188 -0.1855 0.3735 -25.224 -24.897 50.121 -9.001 -8.884 17.885 -8.414 -8.305 16.719 14 C 13 0.1038 0.4289 0.8974 0.7605 0.5472 -0.3495 -0.6409 0.7188 -0.2693 -0.0247 -0.0045 0.0292 -13.191 -2.385 15.576 -4.707 -0.851 5.558 -4.4 -0.796 5.196 15 H 1 0.2562 -0.5578 0.7895 0.8973 -0.1664 -0.4087 0.3594 0.8131 0.4579 -0.025 -0.0032 0.0283 -13.356 -1.721 15.078 -4.766 -0.614 5.38 -4.455 -0.574 5.029 16 H 1 2.29829798e-01 2.56226076e-02 -1.25040614e-01 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 14 15 16 17 6 6 1 1 6 1 1 1 6 6 1 1 1 6 1 1 1 -0.000001686 0.000006163 -0.000005000 -0.109285061 -0.032050039 0.004566708 0.000000973 -0.000000674 -0.000000057 0.000002215 -0.000001499 0.000001675 -0.000003386 0.000002667 -0.000002092 0.000000987 0.000000156 0.000001315 -0.000000981 0.000000193 -0.000000215 0.000006145 0.000004569 0.000000155 0.065343537 0.025238087 0.003982695 -0.000005762 -0.000007068 0.000003135 0.000000859 0.000000620 -0.000000114 -0.000000958 -0.000002913 -0.000000572 0.000010060 0.000002224 0.000003565 0.043945106 0.006807161 -0.008561419 -0.000007619 0.000003721 0.000000572 -0.000010528 -0.000004718 0.000000794 0.000006099 0.000001348 0.000008853 0.109285061 0.019785464 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.7918 0.7855 0.7854 0.7851 0.7852 0.7850 open 1 0 1 -234.854012280246 -234.854132564205 -0.000120283958 -234.854139610729 -0.000007046524 -234.854123677627 0.000015933101 -234.854123848814 -0.000000171187 -234.854123875393 -0.000000026578 -234.854123889002 -0.000000013609 -234.854123889668 -0.000000000666 -234.854123889878 -0.000000000210 -234.854123889902 -0.000000000024 -234.854123889912 -0.000000000010 -234.854123889908 0.000000000004 -234.854123890 12 0.7851 2.318842145223e+02 -1.021287923098e+03 3.147878219172e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147438627 LenY= 2147417161 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7851 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H H C H H H C C H H H C H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 1 1 1 0.06272 0.06382 -0.00123 -0.00073 0.00769 0.00249 -0.00045 0.01335 0.10846 -0.02666 0.00609 0.00127 -0.00421 0.31500 -0.00929 -0.00827 -0.00848 70.51164 71.74836 -5.48798 -3.24957 8.64393 11.12376 -2.02758 59.69119 121.93002 -29.97370 27.22245 5.66381 -18.81880 354.12478 -41.52237 -36.98016 -37.88567 25.16031 25.60160 -1.95825 -1.15953 3.08437 3.96924 -0.72349 21.29930 43.50766 -10.69536 9.71365 2.02099 -6.71502 126.36053 -14.81621 -13.19544 -13.51855 23.52015 23.93268 -1.83059 -1.08394 2.88330 3.71049 -0.67633 19.91084 40.67148 -9.99815 9.08043 1.88924 -6.27728 118.12331 -13.85037 -12.33525 -12.63730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.001240 -0.142218 0.003530 0.000771 0.006299 0.001063 0.000573 0.004241 0.088850 -0.001704 -0.000341 0.000183 -0.003343 0.682122 0.012500 -0.006487 -0.008084 0.018525 0.084099 0.000026 0.002490 0.008121 -0.004047 0.005936 -0.002073 -0.117512 -0.000232 0.001025 0.004350 -0.009349 -0.365765 0.023849 0.028197 -0.051221 -0.019765 0.058119 -0.003556 -0.003261 -0.014420 0.002984 -0.006510 -0.002168 0.028662 0.001936 -0.000684 -0.004533 0.012692 -0.316357 -0.036349 -0.021710 0.059305 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.002533 -0.044484 -0.003324 -0.001324 0.034607 0.003322 -0.000490 0.005392 0.195145 -0.004765 -0.001974 -0.004708 0.023054 0.206711 -0.033197 0.023299 0.007224 -0.000563 0.088207 0.002223 -0.001574 0.019105 -0.001071 -0.000235 -0.008504 0.292692 0.000094 0.002514 0.000724 -0.008687 -0.311915 0.005388 -0.003003 0.000457 0.000273 0.021201 -0.004931 0.003119 0.022291 0.002583 0.001168 0.004256 0.176557 -0.003663 -0.004069 0.000140 -0.016394 -0.060024 -0.033867 0.045365 -0.009035 0.0278 -0.009 0.9996 0.9895 -0.1417 -0.0288 0.1419 0.9899 0.0049 -0.0198 9.0E-4 0.0189 -2.655 0.12 2.535 -0.947 0.043 0.904 -0.886 0.04 0.846 1 C 13 0.9193 0.1799 -0.35 0.3819 -0.6218 0.6837 0.0946 0.7622 0.6404 -0.1845 0.0881 0.0964 -24.758 11.824 12.934 -8.834 4.219 4.615 -8.258 3.944 4.314 2 C 13 0.0096 0.5768 0.8168 0.7049 0.5755 -0.4147 0.7093 -0.5797 0.401 -0.007 -5.0E-4 0.0075 -3.741 -0.263 4.004 -1.335 -0.094 1.429 -1.248 -0.088 1.336 3 H 1 0.1734 -0.3611 0.9163 0.8863 0.4629 0.0147 -0.4294 0.8095 0.4003 -0.0048 1.0E-4 0.0047 -2.555 0.028 2.526 -0.912 0.01 0.901 -0.852 0.009 0.843 4 H 1 -0.3677 0.7073 -0.6038 -0.6791 0.2394 0.694 0.6354 0.6652 0.3923 -0.0289 -0.0254 0.0543 -3.878 -3.412 7.29 -1.384 -1.217 2.601 -1.294 -1.138 2.432 5 C 13 -0.4188 0.8631 -0.2822 0.908 0.3938 -0.1432 0.0125 0.3163 0.9486 -0.0065 0.0027 0.0038 -3.47 1.426 2.044 -1.238 0.509 0.729 -1.157 0.476 0.682 6 H 1 0.0263 -0.0915 0.9955 0.9954 0.0941 -0.0177 -0.092 0.9913 0.0936 -0.0066 5.0E-4 0.0061 -3.534 0.283 3.25 -1.261 0.101 1.16 -1.179 0.095 1.084 7 H 1 0.5163 -0.5453 0.6604 0.1466 0.816 0.5592 0.8438 0.1919 -0.5012 -0.0123 0.0018 0.0105 -6.58 0.967 5.612 -2.348 0.345 2.003 -2.195 0.323 1.872 8 H 1 -0.3817 -0.5157 0.767 -0.6287 0.7532 0.1935 0.6775 0.4084 0.6117 -0.2357 -0.235 0.4707 -31.627 -31.54 63.167 -11.285 -11.254 22.539 -10.55 -10.52 21.07 9 C 13 0.6727 0.6813 0.2887 -0.6086 0.2876 0.7395 -0.4207 0.6732 -0.6081 -0.0065 4.0E-4 0.0061 -0.871 0.058 0.813 -0.311 0.021 0.29 -0.291 0.019 0.271 10 C 13 -0.2534 0.5347 0.8061 0.8565 0.5114 -0.07 -0.4496 0.6727 -0.5876 -0.0042 -0.0017 0.0059 -2.227 -0.92 3.147 -0.795 -0.328 1.123 -0.743 -0.307 1.05 11 H 1 -0.2947 -0.1663 0.941 0.7838 0.5213 0.3375 -0.5467 0.837 -0.0233 -0.0048 -0.0026 0.0074 -2.553 -1.407 3.96 -0.911 -0.502 1.413 -0.851 -0.469 1.321 12 H 1 -0.6008 0.7802 0.1742 0.6162 0.3131 0.7227 -0.5093 -0.5415 0.6689 -0.0308 -0.0018 0.0326 -16.413 -0.97 17.383 -5.857 -0.346 6.203 -5.475 -0.323 5.798 13 H 1 0.1379 0.5334 0.8345 -0.2948 0.8265 -0.4796 0.9456 0.1799 -0.2712 -0.4062 -0.4047 0.8109 -54.515 -54.304 108.819 -19.452 -19.377 38.829 -18.184 -18.114 36.298 14 C 13 0.1586 0.4549 0.8763 0.8127 0.4438 -0.3775 -0.5607 0.772 -0.2994 -0.053 -0.0081 0.0611 -28.255 -4.339 32.594 -10.082 -1.548 11.63 -9.425 -1.447 10.872 15 H 1 0.3137 -0.5287 0.7888 0.909 -0.0729 -0.4103 0.2744 0.8457 0.4577 -0.0533 -0.007 0.0603 -28.443 -3.735 32.178 -10.149 -1.333 11.482 -9.488 -1.246 10.733 16 H 1 PT2395.500S Wed Mar 13 16:20:49 2024 -10.31614 -10.30366 -10.30270 -10.29683 -10.29420 -10.28902 -0.97802 -0.82027 -0.77459 -0.73428 -0.66616 -0.62085 -0.59712 -0.52905 -0.52183 -0.48886 -0.48000 -0.46780 -0.45971 -0.42198 -0.41639 -0.39090 -0.34164 -0.23309 0.12917 0.15322 0.15752 0.17421 0.18597 0.20601 0.21215 0.21802 0.22515 0.23290 0.24418 0.26316 0.29253 0.30472 0.32381 0.34658 0.41404 0.47183 0.49822 0.51895 0.52335 0.55241 0.57027 0.57514 0.60941 0.62723 0.64587 0.67080 0.69486 0.70951 0.71364 0.72285 0.73452 0.74975 0.76257 0.76647 0.77138 0.78246 0.78700 0.79414 0.80238 0.80565 0.81581 0.83424 0.84747 0.90372 0.98024 1.02327 1.12384 1.14004 1.20438 1.26493 1.29053 1.31655 1.34256 1.42978 1.46929 1.53883 1.57713 1.59497 1.60372 1.68014 1.70396 1.73238 1.75411 1.79633 1.80073 1.80742 1.83948 1.84560 1.86679 1.87609 1.89496 1.90976 1.92232 1.95451 2.01031 2.01847 2.03240 2.04155 2.06544 2.10041 2.12541 2.15101 2.15621 2.16736 2.18537 2.24220 2.25956 2.32015 2.33527 2.35329 2.41105 2.47330 2.49833 2.50307 2.53933 2.55351 2.58346 2.60032 2.74352 2.78280 2.83107 2.86688 2.88233 2.91980 2.93251 2.96763 2.99625 3.00253 3.01458 3.03462 3.06684 3.24066 3.26692 -10.31774 -10.30236 -10.29813 -10.29602 -10.29473 -10.27875 -0.97235 -0.81852 -0.75987 -0.71426 -0.66199 -0.61553 -0.59469 -0.52662 -0.51607 -0.48183 -0.47169 -0.46457 -0.45339 -0.42029 -0.41299 -0.38802 -0.30095 0.02330 0.13150 0.15860 0.16762 0.18114 0.19342 0.20806 0.21355 0.21998 0.22791 0.23789 0.24920 0.26527 0.29516 0.30586 0.32521 0.35067 0.41623 0.47342 0.49931 0.52267 0.52584 0.56608 0.57907 0.59550 0.61432 0.63506 0.64804 0.67581 0.70057 0.71297 0.71718 0.72799 0.73805 0.75307 0.76381 0.77003 0.77700 0.78880 0.79014 0.79650 0.80827 0.81079 0.81909 0.83806 0.85023 0.90547 0.98277 1.03627 1.12660 1.14364 1.20871 1.26952 1.29228 1.33067 1.35662 1.43073 1.47262 1.53960 1.58000 1.59427 1.60835 1.68461 1.70627 1.73372 1.75969 1.79724 1.80274 1.80983 1.84565 1.85136 1.86898 1.87829 1.89632 1.91278 1.92540 1.95768 2.01354 2.02203 2.03563 2.04409 2.06849 2.10457 2.13500 2.16630 2.17433 2.18299 2.19915 2.24767 2.26129 2.32464 2.33520 2.35948 2.41367 2.48005 2.51813 2.52331 2.54271 2.55531 2.58429 2.60303 2.74527 2.78546 2.83190 2.87253 2.89580 2.92063 2.93674 2.96837 3.00157 3.01846 3.02638 3.03698 3.06846 3.24082 3.27040 2-A. 1.58298560e-01 4.21919910e-02 -1.57713991e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4024 0.1072 -0.4009 0.5780 -41.8823 -38.3861 -38.1727 -0.8626 -0.1897 -0.2949 -2.4019 1.0943 1.3077 -0.8626 -0.1897 -0.2949 8.4560 1.9325 0.4660 -1.3373 0.0502 -3.3962 -0.2136 -0.0800 -2.9083 -0.5437 -575.2559 -241.8427 -98.2186 -7.8891 0.9864 -2.9691 -0.0758 0.1416 -0.6091 -130.3179 -104.8277 -56.7363 -1.0561 -1.4511 0.2925 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -234.8541239 0.785079 0. 0.75024 6.26E-9 6.327E-6 -1.7826675,0.8053582,0.9773093,-0.6537707,-0.1156776,-0.2138683 C01 [X(C6H11)] 0.1570115 0.0416024 -0.1591507 -0.000005965 0.000000882 -0.000002734 -0.000007956 -0.000013246 -0.000025913 0.000000095 0.000001807 0.000001179 0.000000870 -0.000001918 0.000001790 -0.000007776 -0.000000111 0.000010134 0.000002787 0.000003932 0.000000099 -0.000003720 0.000000282 -0.000000846 -0.000000885 0.000000539 -0.000001034 0.000005681 -0.000006506 0.000007770 0.000007309 0.000010240 0.000005465 0.000001527 -0.000000268 0.000000816 -0.000000544 0.000002486 0.000000495 -0.000006720 0.000000666 -0.000002822 0.000016827 0.000002856 0.000002345 -0.000007494 -0.000002423 0.000003223 0.000009457 -0.000001278 -0.000002070 -0.000003494 0.000002059 0.000002103 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2554,-1.1829,.0196;-.3527,.1357,-.4775;-.2238,-1.5664,.9356;.2029,-1.9697,-.7449;.0855,1.2853,.3707;-.0223,1.1649,1.4597;-.2511,2.2661,.0225;-.7079,.2855,-1.4969;1.2789,.7494,-.306;1.6813,-.6209,.1944;2.0837,-.644,1.2232;2.4107,-1.1104,-.465;1.8149,1.3154,-1.0706;-2.4434,-.2028,.0672;-2.9621,.6843,-.3071;-2.6787,-1.1377,-.4506;-2.368,-.2757,1.1561; Gaussian 16 GINC-N1083 HUILINGS Title Card Required ES64L-G16RevA.03 45 C1[X(C6H11)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2554,-1.1829,.0196;-.3527,.1357,-.4775;-.2238,-1.5664,.9356;.2029,-1.9697,-.7449;.0855,1.2853,.3707;-.0223,1.1649,1.4597;-.2511,2.2661,.0225;-.7079,.2855,-1.4969;1.2789,.7494,-.306;1.6813,-.6209,.1944;2.0837,-.644,1.2232;2.4107,-1.1104,-.465;1.8149,1.3154,-1.0706;-2.4434,-.2028,.0672;-2.9621,.6843,-.3071;-2.6787,-1.1377,-.4506;-2.368,-.2757,1.1561; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 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/2186011.1.pod_smp.q/Gau-41440.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 2 5 5 5 9 9 10 10 14 14 14 2 3 4 10 5 8 9 14 6 7 9 10 13 11 12 15 16 17 1.5348 1.1026 1.0983 1.5426 1.4943 1.0899 1.7516 2.1869 1.101 1.0939 1.4729 1.5132 1.0919 1.1049 1.0984 1.0937 1.0943 1.0939 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 1 5 5 8 8 9 2 2 6 6 7 2 2 5 5 10 1 1 1 9 9 11 2 2 2 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 3 4 10 4 10 10 5 8 9 14 8 14 9 14 14 6 7 7 9 9 10 13 10 13 13 9 11 12 11 12 12 15 16 17 16 17 17 113.3119 111.7846 95.1578 107.9599 115.7345 112.5868 111.1612 123.374 84.2753 99.505 121.3835 104.9521 110.3062 86.7106 156.9824 116.6566 114.7697 112.5054 119.6002 115.4264 87.8689 124.7695 113.1395 122.0606 124.7829 92.6736 115.7592 112.5445 115.0701 112.4301 107.9246 104.0394 102.7014 101.0855 115.4091 115.3093 115.3967 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|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 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3 3 3 3 4 4 4 4 10 10 10 10 2 2 2 3 3 3 4 4 4 1 1 8 8 14 14 1 1 8 8 14 14 1 1 1 5 5 5 8 8 8 9 9 9 6 6 7 7 2 2 2 5 5 5 13 13 13 1 1 1 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 2 2 2 2 2 2 2 2 2 5 5 5 5 9 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 10 10 10 5 8 9 14 5 8 9 14 5 8 9 14 9 11 12 9 11 12 9 11 12 6 7 6 7 6 7 10 13 10 13 10 13 15 16 17 15 16 17 15 16 17 15 16 17 10 13 10 13 1 11 12 1 11 12 1 11 12 75.1566 -127.3737 122.0404 -35.0454 -162.5807 -5.1109 -115.6968 87.2174 -45.7485 111.7213 1.1353 -155.9505 -1.3091 118.2635 -116.9647 -120.2955 -0.723 124.0489 114.867 -125.5604 -0.7886 -49.8424 175.4633 152.1708 17.4766 56.8153 -77.8789 -1.1535 130.845 -124.6853 7.3131 99.7099 -128.2917 -177.0835 -56.4366 63.0461 67.8571 -171.496 -52.0133 -53.7811 66.8657 -173.6516 85.1316 -154.2215 -34.7388 41.9921 -136.5769 -178.7631 2.6679 1.1431 -118.9998 116.8971 50.6316 -69.5113 166.3856 -130.845 109.0121 -15.091 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|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|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. -0.08463 0.00066 0.00215 0.00542 0.00768 0.01309 0.01927 0.02320 0.02376 0.02492 0.02950 0.03099 0.03429 0.03641 0.03833 0.03989 0.04296 0.04470 0.04878 0.05164 0.05245 0.05828 0.05910 0.06087 0.06533 0.08165 0.08747 0.11917 0.14703 0.22596 0.23745 0.24608 0.28588 0.30416 0.33130 0.33632 0.33939 0.34573 0.34777 0.35880 0.36092 0.36378 0.36431 0.36435 0.36720 R8 R7 D22 D9 D25 1 0.70090 -0.44894 0.15353 -0.14599 -0.14186 D1 D53 D46 D5 D6 Angle between quadratic step and forces= 72.14 degrees. 1 2 0.00023718 0.00000008 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.90029 2.08367 2.07543 2.91510 2.82378 2.05956 3.31003 4.13266 2.08050 2.06710 2.78342 2.85960 2.06338 2.08797 2.07562 2.06670 2.06794 2.06720 1.97767 1.95101 1.66082 1.88426 2.01995 1.96501 1.94013 2.15328 1.47088 1.73669 2.11854 1.83176 1.92521 1.51338 2.73986 2.03604 2.00311 1.96359 2.08742 2.01457 1.53360 2.17764 1.97466 2.13036 2.17787 1.61746 2.02038 1.96427 2.00835 1.96227 1.88364 1.81583 1.79248 1.76428 2.01427 2.01253 2.01405 1.31173 -2.22309 2.13001 -0.61166 -2.83757 -0.08920 -2.01929 1.52223 -0.79846 1.94990 0.01982 -2.72185 -0.02285 2.06409 -2.04142 -2.09955 -0.01262 2.16506 2.00481 -2.19144 -0.01376 -0.86991 3.06241 2.65588 0.30502 0.99161 -1.35924 -0.02013 2.28368 -2.17617 0.12764 1.74027 -2.23911 -3.09069 -0.98501 1.10036 1.18433 -2.99317 -0.90780 -0.93866 1.16703 -3.03079 1.48583 -2.69167 -0.60631 0.73290 -2.38372 -3.12000 0.04656 0.01995 -2.07694 2.04024 0.88369 -1.21320 2.90398 -2.28368 1.90262 -0.26339 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00001 -0.00002 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 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 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 0.00000 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 0.00003 0.00004 0.00000 -0.00011 -0.00018 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00004 -0.00002 -0.00000 -0.00001 0.00002 -0.00003 0.00008 0.00002 -0.00013 0.00002 -0.00016 0.00009 0.00011 -0.00018 0.00005 -0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00010 0.00001 -0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00005 -0.00002 0.00000 0.00035 -0.00038 0.00011 -0.00001 -0.00006 0.00001 -0.00012 0.00007 -0.00007 0.00013 -0.00011 0.00007 -0.00006 0.00014 -0.00009 0.00010 -0.00003 0.00016 0.00004 0.00008 0.00008 0.00009 0.00014 0.00013 0.00008 0.00013 0.00012 0.00012 0.00008 -0.00008 -0.00012 -0.00012 -0.00016 0.00003 0.00003 -0.00007 -0.00007 -0.00034 -0.00034 0.00060 0.00058 0.00050 0.00074 0.00071 0.00063 0.00070 0.00067 0.00059 0.00097 0.00094 0.00086 -0.00004 -0.00007 -0.00003 -0.00006 -0.00003 -0.00004 -0.00008 0.00003 0.00002 -0.00001 0.00006 0.00005 0.00002 0.00000 0.00000 0.00000 0.00003 0.00004 0.00000 -0.00011 -0.00018 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00004 -0.00002 -0.00000 -0.00001 0.00002 -0.00003 0.00008 0.00002 -0.00013 0.00002 -0.00016 0.00009 0.00011 -0.00018 0.00005 -0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00010 0.00001 -0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00005 -0.00002 0.00000 0.00035 -0.00038 0.00011 -0.00001 -0.00006 0.00001 -0.00012 0.00007 -0.00007 0.00013 -0.00011 0.00007 -0.00006 0.00014 -0.00009 0.00010 -0.00003 0.00016 0.00004 0.00008 0.00008 0.00009 0.00014 0.00013 0.00008 0.00013 0.00012 0.00012 0.00008 -0.00008 -0.00012 -0.00012 -0.00016 0.00003 0.00003 -0.00007 -0.00007 -0.00034 -0.00034 0.00060 0.00058 0.00050 0.00074 0.00071 0.00063 0.00070 0.00067 0.00059 0.00097 0.00094 0.00086 -0.00004 -0.00007 -0.00003 -0.00006 -0.00003 -0.00004 -0.00008 0.00003 0.00002 -0.00001 0.00006 0.00005 0.00002 2.90029 2.08368 2.07543 2.91513 2.82382 2.05957 3.30991 4.13248 2.08050 2.06710 2.78342 2.85959 2.06338 2.08797 2.07562 2.06671 2.06794 2.06721 1.97764 1.95105 1.66080 1.88425 2.01993 1.96503 1.94009 2.15336 1.47090 1.73656 2.11856 1.83160 1.92530 1.51350 2.73968 2.03609 2.00310 1.96359 2.08740 2.01459 1.53364 2.17754 1.97466 2.13033 2.17789 1.61743 2.02039 1.96425 2.00840 1.96226 1.88364 1.81618 1.79210 1.76438 2.01426 2.01247 2.01406 1.31161 -2.22302 2.12994 -0.61153 -2.83768 -0.08913 -2.01935 1.52237 -0.79855 1.95001 0.01978 -2.72168 -0.02281 2.06417 -2.04134 -2.09946 -0.01248 2.16519 2.00489 -2.19131 -0.01364 -0.86979 3.06249 2.65580 0.30490 0.99149 -1.35941 -0.02010 2.28371 -2.17624 0.12757 1.73993 -2.23945 -3.09009 -0.98443 1.10086 1.18507 -2.99246 -0.90717 -0.93796 1.16770 -3.03020 1.48679 -2.69073 -0.60545 0.73286 -2.38379 -3.12004 0.04650 0.01992 -2.07698 2.04016 0.88372 -1.21318 2.90396 -2.28361 1.90267 -0.26337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001318 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.428377e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 2 5 5 5 9 9 10 10 14 14 14 2 3 4 10 5 8 9 14 6 7 9 10 13 11 12 15 16 17 1.5348 1.1026 1.0983 1.5426 1.4943 1.0899 1.7516 2.1869 1.101 1.0939 1.4729 1.5132 1.0919 1.1049 1.0984 1.0937 1.0943 1.0939 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 1 5 5 8 8 9 2 2 6 6 7 2 2 5 5 10 1 1 1 9 9 11 2 2 2 15 15 16 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 3 4 10 4 10 10 5 8 9 14 8 14 9 14 14 6 7 7 9 9 10 13 10 13 13 9 11 12 11 12 12 15 16 17 16 17 17 113.3119 111.7846 95.1578 107.9599 115.7345 112.5868 111.1612 123.374 84.2753 99.505 121.3835 104.9521 110.3062 86.7106 156.9824 116.6566 114.7697 112.5054 119.6002 115.4264 87.8689 124.7695 113.1395 122.0606 124.7829 92.6736 115.7592 112.5445 115.0701 112.4301 107.9246 104.0394 102.7014 101.0855 115.4091 115.3093 115.3967 -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|-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 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3 3 3 3 4 4 4 4 10 10 10 10 2 2 2 3 3 3 4 4 4 1 1 8 8 14 14 1 1 8 8 14 14 1 1 1 5 5 5 8 8 8 9 9 9 6 6 7 7 2 2 2 5 5 5 13 13 1 1 1 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 2 2 2 2 2 2 2 2 2 5 5 5 5 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 10 10 5 8 9 14 5 8 9 14 5 8 9 14 9 11 12 9 11 12 9 11 12 6 7 6 7 6 7 10 13 10 13 10 13 15 16 17 15 16 17 15 16 17 15 16 17 10 13 10 13 1 11 12 1 11 12 1 11 75.1566 -127.3737 122.0404 -35.0454 -162.5807 -5.1109 -115.6968 87.2174 -45.7485 111.7213 1.1353 -155.9505 -1.3091 118.2635 -116.9647 -120.2955 -0.723 124.0489 114.867 -125.5604 -0.7886 -49.8424 175.4633 152.1708 17.4766 56.8153 -77.8789 -1.1535 130.845 -124.6853 7.3131 99.7099 -128.2917 -177.0835 -56.4366 63.0461 67.8571 -171.496 -52.0133 -53.7811 66.8657 -173.6516 85.1316 -154.2215 -34.7388 41.9921 -136.5769 -178.7631 2.6679 1.1431 -118.9998 116.8971 50.6316 -69.5113 166.3856 -130.845 109.0121 -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|-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|-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 145 A 139 A 139 227 145 24 23 239.7715463738 17 17 17 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 -0.0097836049 0.000000 1.534769 0.000000 1.102632 2.216013 0.000000 1.098268 2.193812 1.780115 0.000000 2.498835 1.494281 2.923550 3.442843 0.000000 2.768279 2.218363 2.788467 3.838845 1.100956 0.000000 3.486035 2.190675 3.939935 4.328647 1.093861 1.824985 0.000000 2.320272 1.089874 3.095314 2.545714 2.262058 3.159912 2.537792 0.000000 2.210719 1.751590 3.026972 2.956952 1.472922 2.232395 2.179346 2.362391 0.000000 1.542603 2.271744 2.252223 2.210710 2.492219 2.773438 3.478285 3.064354 1.513235 0.000000 2.254307 3.071831 2.501581 3.027919 2.905503 2.786248 3.919417 4.006979 2.219826 1.104906 0.000000 2.210265 3.031320 3.018229 2.385586 3.441516 3.847121 4.327056 3.569144 2.182810 1.098370 1.781639 0.000000 3.140360 2.538043 4.060261 3.673684 2.251472 3.130550 2.523336 2.758050 1.091893 2.316737 3.028702 2.570206 0.000000 2.871688 2.186908 2.746037 3.284007 2.949869 3.109925 3.302090 2.386811 3.860288 4.147800 4.693179 4.966821 4.661826 0.000000 3.734356 2.671900 3.756175 4.153622 3.179326 3.463415 3.155980 2.579908 4.241509 4.849321 5.437492 5.666775 4.878572 1.093652 0.000000 2.971814 2.651875 2.851652 3.013682 3.766378 4.000942 4.207469 2.646494 4.386827 4.437582 5.072010 5.089423 5.156906 1.094308 1.849492 0.000000 2.999451 2.626628 2.512435 3.618406 3.012105 2.769430 3.496691 3.179458 4.060569 4.176147 4.467372 5.114662 4.998577 1.093916 1.848142 1.849589 0.000000 C6H11(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;5;9;10;14;3;4;6;7;8;11;12;13;15;16;17/rA:17nC0C0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.2437,-1.184,.0236;-.3558,.1407,-.4678;-.2434,-1.5725,.9333;.1937,-1.9647,-.7471;.0806,1.2822,.3921;-.0353,1.154,1.4794;-.2497,2.2669,.049;-.7032,.2995,-1.4885;1.2768,.7467,-.2801;1.6704,-.6287,.2129;2.0654,-.6611,1.2443;2.4026,-1.1161,-.445;1.8204,1.3164,-1.0366;-2.4517,-.1938,.0595;-2.9643,.6981,-.3118;-2.6867,-1.1239,-.467;-2.3842,-.2752,1.1483; 6.0666048 2.8115713 2.1943341 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= 145 145 145 145 145 MxSgAt= 17 MxSgA2= 17. 1 open 1 1 1 -234.854123889906 -234.854123890 1 0.7851 2.318842146720e+02 -1.021287923335e+03 3.147878220037e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147438627 LenY= 2147417161 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. 0.7851 Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111 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. 5025 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=197126732. 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= 9730 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.01D-14 1.85D-09 XBig12= 9.58D+01 5.95D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.01D-14 1.85D-09 XBig12= 1.14D+01 5.96D-01. 51 vectors produced by pass 2 Test12= 1.01D-14 1.85D-09 XBig12= 4.11D-01 1.39D-01. 51 vectors produced by pass 3 Test12= 1.01D-14 1.85D-09 XBig12= 7.94D-03 1.71D-02. 51 vectors produced by pass 4 Test12= 1.01D-14 1.85D-09 XBig12= 7.29D-05 9.33D-04. 51 vectors produced by pass 5 Test12= 1.01D-14 1.85D-09 XBig12= 6.12D-07 1.06D-04. 51 vectors produced by pass 6 Test12= 1.01D-14 1.85D-09 XBig12= 5.69D-09 7.92D-06. 19 vectors produced by pass 7 Test12= 1.01D-14 1.85D-09 XBig12= 3.56D-11 6.18D-07. 3 vectors produced by pass 8 Test12= 1.01D-14 1.85D-09 XBig12= 2.37D-13 5.97D-08. 1 vectors produced by pass 9 Test12= 1.01D-14 1.85D-09 XBig12= 1.86D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 380 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.633 5.368 63.235 -1.406 -0.826 55.923 95.562 7.025 66.417 -2.072 -0.868 63.730 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H H C H H H C C H H H C H H H 13 13 1 1 13 1 1 1 13 13 1 1 1 13 1 1 1 0.06272 0.06382 -0.00123 -0.00073 0.00769 0.00249 -0.00045 0.01335 0.10846 -0.02666 0.00609 0.00127 -0.00421 0.31500 -0.00929 -0.00827 -0.00848 70.51167 71.74833 -5.48800 -3.24958 8.64398 11.12372 -2.02760 59.69118 121.92994 -29.97370 27.22244 5.66381 -18.81877 354.12493 -41.52241 -36.98021 -37.88572 25.16032 25.60159 -1.95825 -1.15953 3.08439 3.96922 -0.72350 21.29930 43.50763 -10.69536 9.71364 2.02099 -6.71501 126.36058 -14.81623 -13.19546 -13.51857 23.52016 23.93267 -1.83060 -1.08394 2.88332 3.71047 -0.67633 19.91084 40.67145 -9.99815 9.08043 1.88925 -6.27727 118.12336 -13.85039 -12.33527 -12.63731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.001240 -0.142218 0.003530 0.000771 0.006299 0.001063 0.000573 0.004241 0.088850 -0.001704 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