Gaussian 16 GINC-N7681 HUILINGS Title Card Required ES64L-G16RevA.03 23-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 16 16 20 21 125 (5D, 7F) def2SVP 42 42 42 42 42 42 C1[X(C5H11)] C1[X(C5H11)] C1[X(C5H11)] C1[X(C5H11)] C1[X(C5H11)] C1[X(C5H11)] UwB97XD def2SVP FTS #popt=(calcfc,ts,noeigen) freq uwb97xd guess=mix def2svp 60.0535 0 2 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.0559,-.5167,-1.3116;-1.0731,-.1876,.2115;.2489,.1111,.8925;.9936,.3215,-.4273;-.5975,-.081,-2.0506;.0435,-1.5905,-1.1956;-1.6674,-1.0379,.529;-1.676,.6794,-.0403;.258,.9443,1.5973;.6249,-.7728,1.4097;.9483,1.364,-.746;2.0384,.011,-.4509;1.3493,-.7906,-2.8787;2.1583,-1.3719,-2.452;1.63,.2187,-3.1573;.7795,-1.3159,-3.6361; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2940632.1.pod_smp.q/Gau-34776.inp" -scrdir="/work/2940632.1.pod_smp.q/" nproc=8 mem=16GB #p opt=(calcfc,ts,noeigen) freq uwb97xd guess=mix def2svp 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 12 12 12 12 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 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 -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 1 1 1 1 2 2 2 3 3 3 4 4 13 13 13 4 5 6 13 3 7 8 4 9 10 11 12 14 15 16 1.5374 1.0784 1.0801 2.0503 1.5168 1.0849 1.0857 1.53 1.0914 1.0909 1.0911 1.0902 1.0837 1.084 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 6 3 3 7 2 2 2 4 4 9 1 1 1 3 3 11 1 1 1 14 14 15 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 5 6 13 6 13 13 7 8 8 4 9 10 9 10 10 3 11 12 11 12 12 14 15 16 15 16 16 122.9166 119.166 97.3368 117.9174 84.9742 87.5093 120.0279 115.5308 112.9228 93.6681 116.5835 110.7128 116.6149 110.6519 108.0366 97.1415 109.1273 114.631 111.2967 116.4818 107.7919 103.9842 103.6192 105.5019 114.0361 114.0572 114.0707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 6 6 6 13 13 13 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 11 12 3 11 12 3 11 12 14 15 16 14 15 16 14 15 16 4 9 10 4 9 10 1 11 12 1 11 12 1 11 12 109.9565 -5.5669 -126.5509 -70.0543 174.4223 53.4383 -161.2967 83.1799 -37.8041 64.1199 -55.3675 -175.5467 -173.2852 67.2273 -52.9519 -54.973 -174.4605 65.3603 133.5116 -104.2084 19.8035 -85.7173 36.5627 160.5746 -23.9314 89.8516 -146.051 -146.1866 -32.4036 91.6939 89.829 -156.388 -32.2906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 130 A 125 A 202 130 182.2038774579 16 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 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.43334 0.00128 0.00160 0.01007 0.02150 0.03218 0.03752 0.03883 0.04065 0.04243 0.04329 0.04512 0.04766 0.04961 0.05719 0.05787 0.06219 0.07488 0.07550 0.07828 0.10228 0.10536 0.11705 0.13544 0.15611 0.19426 0.21653 0.23551 0.28821 0.32686 0.35792 0.35970 0.36188 0.36282 0.37493 0.37766 0.37963 0.38396 0.38429 0.38512 0.38962 0.42798 4.604334691e-10 0.00000000e+00 Linear search 1 2 0.00010610 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.91199 2.06390 2.06553 3.80542 2.86758 2.07307 2.07409 2.89128 2.08145 2.08054 2.08088 2.08032 2.07175 2.07189 2.07061 2.14331 2.08185 1.70594 2.05800 1.48410 1.52558 2.08457 2.01402 1.95457 1.62964 2.03244 1.94116 2.03239 1.93987 1.88019 1.69834 1.90745 1.99603 1.95264 2.03061 1.87420 1.84100 1.83354 1.85305 1.97294 1.97340 1.97424 1.86294 -0.16670 -2.26801 -1.27103 2.98252 0.88121 -2.86578 1.38777 -0.71354 1.10951 -0.97919 -3.07508 -3.03603 1.15845 -0.93743 -0.97103 -3.05973 1.12757 2.29566 -1.86094 0.30181 -1.57797 0.54861 2.71137 -0.35588 1.63778 -2.48248 -2.48251 -0.48885 1.67408 1.63907 -2.65045 -0.48753 -0.00000 -0.00000 -0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 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 -0.00001 -0.00001 -0.00011 0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00003 -0.00002 0.00003 0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00000 -0.00002 -0.00001 -0.00001 -0.00009 -0.00012 -0.00013 -0.00009 -0.00012 -0.00013 -0.00008 -0.00011 -0.00012 -0.00007 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00013 -0.00018 -0.00016 -0.00013 -0.00018 -0.00016 0.00011 0.00015 0.00016 0.00016 0.00020 0.00021 0.00014 0.00018 0.00019 0.00000 -0.00001 -0.00001 -0.00011 0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00003 -0.00002 0.00003 0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00000 -0.00002 -0.00001 -0.00001 -0.00009 -0.00012 -0.00013 -0.00009 -0.00012 -0.00013 -0.00008 -0.00011 -0.00012 -0.00007 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00013 -0.00018 -0.00016 -0.00013 -0.00018 -0.00016 0.00011 0.00015 0.00016 0.00016 0.00020 0.00021 0.00014 0.00018 0.00019 2.91199 2.06389 2.06552 3.80531 2.86760 2.07307 2.07409 2.89129 2.08145 2.08054 2.08088 2.08032 2.07175 2.07189 2.07061 2.14330 2.08187 1.70595 2.05800 1.48410 1.52557 2.08456 2.01403 1.95457 1.62963 2.03241 1.94119 2.03236 1.93990 1.88020 1.69833 1.90748 1.99600 1.95266 2.03059 1.87421 1.84102 1.83357 1.85304 1.97293 1.97339 1.97423 1.86284 -0.16682 -2.26814 -1.27112 2.98240 0.88108 -2.86586 1.38765 -0.71367 1.10943 -0.97927 -3.07516 -3.03612 1.15836 -0.93752 -0.97112 -3.05982 1.12748 2.29553 -1.86112 0.30165 -1.57810 0.54844 2.71121 -0.35577 1.63793 -2.48232 -2.48235 -0.48865 1.67429 1.63921 -2.65027 -0.48734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000359 0.000106 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.687246e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 3 3 3 4 4 13 13 13 4 5 6 13 3 7 8 4 9 10 11 12 14 15 16 1.541 1.0922 1.093 2.0137 1.5175 1.097 1.0976 1.53 1.1015 1.101 1.1012 1.1009 1.0963 1.0964 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 7 2 2 2 4 4 9 1 1 1 3 3 11 1 1 1 14 14 15 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 5 6 13 6 13 13 7 8 8 4 9 10 9 10 10 3 11 12 11 12 12 14 15 16 15 16 16 122.8027 119.2812 97.743 117.9147 85.0326 87.4095 119.4373 115.3947 111.9886 93.3717 116.45 111.2203 116.4471 111.1465 107.7272 97.3079 109.2888 114.3638 111.878 116.3454 107.3838 105.4813 105.0544 106.1719 113.0414 113.0674 113.1156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 13 13 13 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 2 2 9 9 9 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 11 12 3 11 12 3 11 12 14 15 16 14 15 16 14 15 16 4 9 10 4 9 10 1 11 12 1 11 12 1 11 106.7383 -9.5512 -129.9474 -72.8249 170.8856 50.4894 -164.1972 79.5132 -40.8829 63.5701 -56.1037 -176.189 -173.9519 66.3743 -53.711 -55.6359 -175.3097 64.605 131.5315 -106.6241 17.2926 -90.4113 31.4332 155.3499 -20.3907 93.8379 -142.2355 -142.2374 -28.0088 95.9178 93.9115 -151.8599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0085825939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.0559,-.5167,-1.3116;-1.0731,-.1876,.2116;.2489,.1111,.8925;.9936,.3215,-.4273;-.5975,-.081,-2.0506;.0435,-1.5905,-1.1956;-1.6674,-1.0379,.529;-1.676,.6794,-.0403;.258,.9443,1.5973;.6249,-.7728,1.4097;.9483,1.364,-.746;2.0384,.011,-.4509;1.3493,-.7906,-2.8787;2.1583,-1.3719,-2.452;1.63,.2187,-3.1573;.7795,-1.3159,-3.6361; 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10.0257292 2.9418317 2.4875718 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= 130 130 130 130 130 MxSgAt= 16 MxSgA2= 16. 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= 130 130 130 130 130 MxSgAt= 16 MxSgA2= 16. 1 0.7866 Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111 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. 4734 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=131674542. 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= 7875 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 8.40D-15 1.96D-09 XBig12= 2.49D-01 2.94D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.40D-15 1.96D-09 XBig12= 1.36D-02 3.06D-02. 45 vectors produced by pass 2 Test12= 8.40D-15 1.96D-09 XBig12= 4.83D-04 3.27D-03. 45 vectors produced by pass 3 Test12= 8.40D-15 1.96D-09 XBig12= 1.35D-05 7.69D-04. 45 vectors produced by pass 4 Test12= 8.40D-15 1.96D-09 XBig12= 1.66D-07 7.79D-05. 45 vectors produced by pass 5 Test12= 8.40D-15 1.96D-09 XBig12= 1.31D-09 5.31D-06. 45 vectors produced by pass 6 Test12= 8.40D-15 1.96D-09 XBig12= 1.00D-11 4.01D-07. 15 vectors produced by pass 7 Test12= 8.40D-15 1.96D-09 XBig12= 5.55D-14 3.37D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 330 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 88.950 -7.682 56.501 -1.379 0.276 54.689 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C H H H H H H H H C H H H 13 13 13 13 1 1 1 1 1 1 1 1 13 1 1 1 0.04257 0.25984 -0.03150 0.08809 0.02173 0.01623 -0.00550 -0.00617 0.00298 0.00046 -0.00087 -0.00090 0.31703 -0.00639 -0.00657 -0.00779 47.85377 292.10994 -35.41147 99.03176 97.11043 72.54970 -24.59050 -27.57409 13.32961 2.05416 -3.89504 -4.01157 356.39931 -28.55077 -29.36775 -34.83403 17.07542 104.23209 -12.63569 35.33699 34.65142 25.88754 -8.77450 -9.83912 4.75634 0.73297 -1.38985 -1.43143 127.17213 -10.18762 -10.47914 -12.42965 15.96230 97.43739 -11.81199 33.03344 32.39255 24.19998 -8.20251 -9.19773 4.44628 0.68519 -1.29925 -1.33812 118.88201 -9.52351 -9.79603 -11.61938 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.159085 0.575336 -0.001976 -0.006285 0.009419 0.011777 0.004038 -0.001140 -0.001023 -0.001630 -0.000070 0.002018 0.604912 -0.006577 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-0.3407 0.0356 0.3447 0.938 0.9956 0.0689 -0.0631 -0.2931 -0.2899 0.583 -39.335 -38.895 78.231 -14.036 -13.879 27.915 -13.121 -12.974 26.095 2 C 13 0.6981 -0.3719 0.6119 -0.5249 0.3153 0.7906 0.487 0.8731 -0.0249 -0.0075 -0.0027 0.0102 -1.004 -0.364 1.368 -0.358 -0.13 0.488 -0.335 -0.121 0.456 3 C 13 -0.0073 0.3869 0.9221 0.9858 0.1575 -0.0582 -0.1677 0.9086 -0.3825 -0.0274 -0.0075 0.0349 -3.674 -1.003 4.677 -1.311 -0.358 1.669 -1.225 -0.335 1.56 4 C 13 0.3484 0.742 0.5728 -0.0228 -0.6042 0.7965 0.9371 -0.2906 -0.1936 -0.0101 -0.002 0.0121 -5.4 -1.07 6.47 -1.927 -0.382 2.309 -1.801 -0.357 2.158 5 H 1 -0.1897 -0.447 0.8742 0.1213 0.8729 0.4726 0.9743 -0.1957 0.1114 -0.0112 -0.0016 0.0129 -5.99 -0.87 6.86 -2.137 -0.31 2.448 -1.998 -0.29 2.288 6 H 1 0.0015 0.7141 0.7 0.9023 0.3008 -0.3088 0.4311 -0.6321 0.6439 -0.0382 -0.0049 0.0431 -20.375 -2.598 22.973 -7.27 -0.927 8.197 -6.796 -0.867 7.663 7 H 1 -0.0746 0.9599 -0.2704 0.9465 0.1535 0.2839 -0.314 0.2347 0.92 -0.0379 -0.0059 0.0438 -20.222 -3.122 23.344 -7.216 -1.114 8.33 -6.745 -1.041 7.787 8 H 1 0.1741 -0.0176 0.9846 0.9071 -0.3863 -0.1673 0.3833 0.9222 -0.0513 -0.0051 -0.0024 0.0075 -2.73 -1.279 4.009 -0.974 -0.456 1.43 -0.911 -0.427 1.337 9 H 1 -0.0333 -0.5583 0.8289 0.97 -0.2181 -0.1079 0.241 0.8004 0.5488 -0.0063 -0.0023 0.0086 -3.385 -1.204 4.589 -1.208 -0.43 1.638 -1.129 -0.402 1.531 10 H 1 0.223 0.7097 0.6683 0.9717 -0.2169 -0.0939 -0.0783 -0.6703 0.7379 -0.0058 2.0E-4 0.0056 -3.119 0.105 3.014 -1.113 0.037 1.075 -1.04 0.035 1.005 11 H 1 0.0537 -0.2252 0.9728 0.8999 -0.4113 -0.1449 0.4327 0.8833 0.1806 -0.0075 0.001 0.0065 -4.005 0.544 3.461 -1.429 0.194 1.235 -1.336 0.181 1.155 12 H 1 0.0711 0.1554 0.9853 0.2749 0.9465 -0.1691 0.9588 -0.2829 -0.0246 -0.3453 -0.3428 0.688 -46.331 -45.994 92.325 -16.532 -16.412 32.944 -15.454 -15.342 30.796 13 C 13 0.2069 0.8045 -0.5567 0.9643 -0.0717 0.2548 -0.165 0.5896 0.7907 -0.0456 -0.0065 0.0521 -24.32 -3.468 27.788 -8.678 -1.237 9.915 -8.112 -1.157 9.269 14 H 1 0.2486 0.8659 0.4342 0.9389 -0.1051 -0.3279 0.2383 -0.4891 0.839 -0.0455 -0.0064 0.0519 -24.278 -3.438 27.715 -8.663 -1.227 9.889 -8.098 -1.147 9.245 15 H 1 -6.64066091e-02 -2.28072103e-03 1.49073603e-02 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 6 6 6 6 1 1 1 1 1 1 1 1 6 1 1 1 0.003283873 0.005457027 0.006861852 0.011871685 -0.001510988 -0.005616930 -0.002421501 0.000979514 -0.007565648 -0.006559242 -0.004716758 0.003457823 -0.005597601 0.003741208 -0.006182652 -0.000049939 -0.008693819 0.000901982 -0.004431691 -0.006071897 0.002624858 -0.004643664 0.006249659 -0.001164185 0.000121605 0.005286378 0.004614024 0.002393737 -0.005339551 0.003493659 0.000095415 0.006438044 -0.002061208 0.006902703 -0.001778622 0.000078674 -0.006076239 0.000989125 0.006300647 0.006299302 -0.004282606 0.002507661 0.002467838 0.007073185 -0.002488253 -0.003656280 -0.003819900 -0.005762303 0.011871685 0.004887567 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.7811 0.7813 0.7810 open 1 1 1 -196.788432777517 -196.788436274320 -0.000003496802 -196.788436485681 -0.000000211361 -196.788436491383 -0.000000005702 -196.788436492062 -0.000000000680 -196.788436492420 -0.000000000358 -196.788436492545 -0.000000000125 -196.788436492583 -0.000000000038 -196.788436492590 -0.000000000007 -196.788436492591 -0.000000000001 -196.788436493 10 0.7811 1.942449925310e+02 -8.181465610812e+02 2.448862667962e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447172 LenY= 2147429831 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. 0.7811 (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 C C C C H H H H H H H H C H H H 13 13 13 13 1 1 1 1 1 1 1 1 13 1 1 1 0.03850 0.28676 -0.03060 0.09402 0.02411 0.01809 -0.00524 -0.00592 0.00257 0.00055 -0.00093 -0.00077 0.34670 -0.00570 -0.00596 -0.00751 43.27988 322.36817 -34.40218 105.69142 107.76977 80.87039 -23.42557 -26.47592 11.48164 2.45783 -4.14511 -3.45442 389.75215 -25.46546 -26.64778 -33.57587 15.44334 115.02898 -12.27555 37.71333 38.45493 28.85657 -8.35883 -9.44727 4.09693 0.87701 -1.47908 -1.23262 139.07326 -9.08671 -9.50859 -11.98071 14.43662 107.53045 -11.47533 35.25486 35.94812 26.97546 -7.81393 -8.83142 3.82986 0.81984 -1.38266 -1.15227 130.00732 -8.49436 -8.88874 -11.19971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.140903 0.569412 -0.001483 -0.009006 0.008867 0.010687 0.003329 -0.000717 -0.000695 -0.001397 -0.000533 0.001227 0.583642 -0.006169 -0.005052 0.015632 0.057605 -0.286769 0.006170 0.030436 -0.005328 -0.004069 -0.003884 -0.030167 0.005586 0.003415 0.000257 0.005238 -0.252904 -0.011297 -0.019807 0.026591 0.083298 -0.282643 -0.004687 -0.021430 -0.003538 -0.006618 0.000554 0.030884 -0.004892 -0.002018 0.000276 -0.006465 -0.330737 0.017467 0.024859 -0.042223 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 0.087833 0.032629 0.007633 -0.006498 -0.005618 -0.003952 -0.013346 -0.003469 0.003814 0.002634 -0.000258 0.001907 -0.261781 -0.012742 -0.014897 0.029366 0.009383 -0.047011 -0.001627 0.002508 -0.003461 0.002867 0.013278 -0.015702 -0.000891 0.001925 -0.001314 0.000112 -0.019038 -0.005185 0.008770 -0.003640 -0.001442 -0.000845 0.001024 -0.021472 -0.001138 0.002542 -0.034999 0.020702 -0.000876 0.006213 -0.005979 0.003460 0.004985 0.042006 -0.036934 -0.004754 0.9346 -0.3539 -0.036 -0.0547 -0.243 0.9685 0.3515 0.9032 0.2465 -0.1745 0.0831 0.0914 -23.419 11.155 12.264 -8.356 3.98 4.376 -7.812 3.721 4.091 1 C 13 -0.0524 0.9548 -0.2925 0.0413 0.2947 0.9547 0.9978 0.0379 -0.0548 -0.2883 -0.2849 0.5732 -38.687 -38.236 76.923 -13.804 -13.643 27.448 -12.905 -12.754 25.659 2 C 13 0.7027 -0.4344 0.5634 -0.48 0.2951 0.8262 0.5252 0.851 0.0011 -0.0075 -0.0034 0.0109 -1.007 -0.453 1.46 -0.359 -0.162 0.521 -0.336 -0.151 0.487 3 C 13 -0.0081 0.3381 0.9411 0.9897 0.1373 -0.0409 -0.143 0.931 -0.3358 -0.0292 -0.01 0.0392 -3.914 -1.343 5.257 -1.397 -0.479 1.876 -1.306 -0.448 1.754 4 C 13 0.3567 0.8204 0.4468 0.0245 -0.4864 0.8734 0.9339 -0.3006 -0.1936 -0.0084 -0.003 0.0114 -4.477 -1.602 6.078 -1.597 -0.571 2.169 -1.493 -0.534 2.028 5 H 1 -0.2261 -0.5636 0.7945 0.1075 0.7962 0.5954 0.9681 -0.22 0.1195 -0.0092 -0.0027 0.0119 -4.929 -1.441 6.37 -1.759 -0.514 2.273 -1.644 -0.481 2.125 6 H 1 0.0184 0.7324 0.6807 0.901 0.283 -0.3288 0.4334 -0.6193 0.6547 -0.0367 -0.0057 0.0425 -19.606 -3.046 22.652 -6.996 -1.087 8.083 -6.54 -1.016 7.556 7 H 1 -0.0399 0.9526 -0.3016 0.9383 0.1396 0.3165 -0.3436 0.2704 0.8993 -0.0366 -0.0065 0.0431 -19.516 -3.484 23.0 -6.964 -1.243 8.207 -6.51 -1.162 7.672 8 H 1 0.1882 0.0134 0.982 0.8837 -0.4387 -0.1633 0.4286 0.8985 -0.0944 -0.0051 -0.0024 0.0075 -2.707 -1.293 4.0 -0.966 -0.461 1.427 -0.903 -0.431 1.334 9 H 1 -0.043 -0.5383 0.8417 0.9493 -0.2846 -0.1335 0.3114 0.7933 0.5232 -0.0061 -0.0025 0.0085 -3.249 -1.311 4.56 -1.159 -0.468 1.627 -1.084 -0.437 1.521 10 H 1 0.2028 0.6841 0.7006 0.973 -0.2211 -0.0657 -0.11 -0.695 0.7105 -0.0059 -4.0E-4 0.0063 -3.17 -0.206 3.376 -1.131 -0.074 1.205 -1.058 -0.069 1.126 11 H 1 0.047 -0.2698 0.9618 0.947 -0.2944 -0.1289 0.3179 0.9168 0.2416 -0.0074 6.0E-4 0.0068 -3.965 0.33 3.634 -1.415 0.118 1.297 -1.322 0.11 1.212 12 H 1 0.0593 0.1352 0.989 0.2702 0.9516 -0.1463 0.961 -0.2759 -0.0199 -0.3312 -0.328 0.6592 -44.443 -44.015 88.458 -15.859 -15.706 31.564 -14.825 -14.682 29.506 13 C 13 0.2045 0.8114 -0.5475 0.9572 -0.0486 0.2855 -0.205 0.5824 0.7866 -0.0429 -0.0071 0.0499 -22.863 -3.772 26.635 -8.158 -1.346 9.504 -7.626 -1.258 8.885 14 H 1 0.239 0.8649 0.4414 0.9337 -0.0799 -0.349 0.2666 -0.4955 0.8267 -0.0428 -0.0071 0.0498 -22.82 -3.764 26.585 -8.143 -1.343 9.486 -7.612 -1.256 8.868 15 H 1 PT1432.800S Tue Apr 23 17:30:27 2024 -10.31126 -10.29615 -10.29580 -10.29144 -10.28847 -0.91919 -0.79249 -0.74156 -0.72064 -0.63506 -0.56962 -0.54672 -0.50200 -0.48655 -0.46810 -0.45774 -0.44560 -0.41141 -0.40056 -0.36669 -0.23569 0.12655 0.15629 0.16092 0.17590 0.19686 0.21573 0.21973 0.22738 0.23370 0.24496 0.25336 0.27067 0.28756 0.31441 0.38191 0.47968 0.50786 0.51996 0.52719 0.55258 0.56350 0.58356 0.61029 0.65322 0.69088 0.71635 0.72522 0.73007 0.74862 0.75187 0.75981 0.76703 0.77477 0.78199 0.78601 0.78943 0.79687 0.80240 0.83869 0.84795 0.87609 0.98566 1.04038 1.06245 1.18609 1.22354 1.29699 1.30076 1.33177 1.39502 1.42906 1.43944 1.46777 1.58594 1.60451 1.66080 1.74599 1.77019 1.78774 1.80301 1.83446 1.84471 1.84610 1.85911 1.87490 1.89263 1.90003 1.93115 1.95498 1.96499 1.99207 2.01308 2.03326 2.10171 2.11737 2.11852 2.14513 2.19385 2.21363 2.26565 2.30493 2.33821 2.36493 2.42379 2.45786 2.47948 2.51115 2.52431 2.54124 2.60774 2.67948 2.77019 2.79148 2.84941 2.90487 2.92403 2.96276 2.98126 3.00022 3.01540 3.03116 3.10637 3.13234 3.22061 -10.31331 -10.29489 -10.28902 -10.28792 -10.28232 -0.91282 -0.77900 -0.72838 -0.70909 -0.62927 -0.56593 -0.53953 -0.49665 -0.47869 -0.46346 -0.45127 -0.43525 -0.40611 -0.39804 -0.33088 0.01897 0.12890 0.15796 0.16629 0.17800 0.21801 0.21976 0.22563 0.23082 0.23440 0.24898 0.25750 0.27348 0.28981 0.31791 0.38475 0.48147 0.51089 0.52332 0.53060 0.56455 0.58474 0.59665 0.61404 0.66038 0.69275 0.72098 0.72809 0.73615 0.75500 0.75621 0.76259 0.77078 0.77724 0.78771 0.79233 0.79649 0.80134 0.80619 0.84244 0.85745 0.88064 0.99154 1.04196 1.07251 1.18492 1.23124 1.30127 1.31118 1.34475 1.40026 1.43332 1.43975 1.46864 1.59353 1.60450 1.66626 1.74884 1.77350 1.79221 1.80693 1.83727 1.84627 1.85176 1.86447 1.87674 1.89500 1.90615 1.93644 1.95752 1.96816 1.99452 2.01525 2.03970 2.11211 2.13137 2.13547 2.15838 2.20028 2.21643 2.27343 2.30931 2.33846 2.37433 2.42614 2.46629 2.48771 2.51742 2.54083 2.55491 2.61195 2.68329 2.77249 2.79568 2.86263 2.90980 2.93156 2.96625 2.98477 3.01456 3.02714 3.03734 3.10995 3.13429 3.22414 2-A. -7.52907350e-02 1.45973983e-03 1.48449365e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1914 0.0037 0.0377 0.1951 -36.7051 -34.3202 -32.7754 0.5011 0.0181 -0.0276 -2.1049 0.2801 1.8248 0.5011 0.0181 -0.0276 -4.9826 0.2959 0.1488 0.9890 0.3424 0.4149 -0.3746 0.1106 -0.2586 0.5881 -571.8774 -171.4896 -71.8976 7.8084 -0.2004 1.5507 0.0096 0.5496 0.0296 -115.8674 -99.3711 -38.0021 -1.2834 0.0718 -1.2439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -196.7884365 0.781063 0. 0.750197 7.196E-9 2.983E-6 -0.2922168,1.1483023,-0.8560855,-0.0979022,0.9800147,-0.5172069 C01 [X(C5H11)] -0.0361034 0.0280492 0.0616521 0.000006469 -0.000001572 -0.000004570 -0.000002851 0.000002375 -0.000005768 0.000000400 -0.000004180 0.000000762 -0.000003384 0.000003246 -0.000000361 0.000002694 0.000000181 0.000002673 -0.000002556 0.000002509 -0.000000713 -0.000001659 0.000000008 -0.000005446 -0.000000068 0.000001166 -0.000004832 -0.000003708 0.000000816 -0.000001011 -0.000004099 -0.000001144 0.000001101 0.000002107 0.000000049 0.000002055 -0.000000985 -0.000002851 0.000003341 -0.000002988 0.000000339 0.000008001 0.000001856 -0.000000385 0.000002217 0.000004702 -0.000000961 0.000002100 0.000004069 0.000000403 0.000000450 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.0661,-.5154,-1.3096;-1.0558,-.212,.1854;.2396,.1355,.8953;1.0175,.2992,-.412;-.5984,-.0517,-2.0419;.0414,-1.6039,-1.2133;-1.6307,-1.0878,.5108;-1.7049,.6402,-.0534;.2133,1.0108,1.5634;.6167,-.7194,1.4775;1.0316,1.3462,-.7527;2.0581,-.0599,-.4094;1.3164,-.7728,-2.867;2.1501,-1.3688,-2.4776;1.6144,.2398,-3.1633;.7393,-1.2946,-3.6386; Gaussian 16 GINC-N7681 HUILINGS Title Card Required ES64L-G16RevA.03 42 C1[X(C5H11)] 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 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.0661,-.5154,-1.3096;-1.0558,-.212,.1854;.2396,.1355,.8953;1.0175,.2992,-.412;-.5984,-.0517,-2.0419;.0414,-1.6039,-1.2133;-1.6307,-1.0878,.5108;-1.7049,.6402,-.0534;.2133,1.0108,1.5634;.6167,-.7194,1.4775;1.0316,1.3462,-.7527;2.0581,-.0599,-.4094;1.3164,-.7728,-2.867;2.1501,-1.3688,-2.4776;1.6144,.2398,-3.1633;.7393,-1.2946,-3.6386; 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 12 12 12 12 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 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/2940632.1.pod_smp.q/Gau-34778.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 3 3 3 4 4 13 13 13 4 5 6 13 3 7 8 4 9 10 11 12 14 15 16 1.541 1.0922 1.093 2.0137 1.5175 1.097 1.0976 1.53 1.1015 1.101 1.1012 1.1009 1.0963 1.0964 1.0957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 6 3 3 7 2 2 2 4 4 9 1 1 1 3 3 11 1 1 1 14 14 15 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 5 6 13 6 13 13 7 8 8 4 9 10 9 10 10 3 11 12 11 12 12 14 15 16 15 16 16 122.8027 119.2812 97.743 117.9147 85.0326 87.4095 119.4373 115.3947 111.9886 93.3717 116.45 111.2203 116.4471 111.1465 107.7272 97.3079 109.2888 114.3638 111.878 116.3454 107.3838 105.4813 105.0544 106.1719 113.0414 113.0674 113.1156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 6 6 6 13 13 13 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 2 2 9 9 9 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 11 12 3 11 12 3 11 12 14 15 16 14 15 16 14 15 16 4 9 10 4 9 10 1 11 12 1 11 12 1 11 12 106.7383 -9.5512 -129.9474 -72.8249 170.8856 50.4894 -164.1972 79.5132 -40.8829 63.5701 -56.1037 -176.189 -173.9519 66.3743 -53.711 -55.6359 -175.3097 64.605 131.5315 -106.6241 17.2926 -90.4113 31.4332 155.3499 -20.3907 93.8379 -142.2355 -142.2374 -28.0088 95.9178 93.9115 -151.8599 -27.9333 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.36958 0.00130 0.00164 0.01048 0.02184 0.03374 0.03811 0.03933 0.04059 0.04288 0.04447 0.04616 0.04822 0.04950 0.05700 0.05817 0.06155 0.07425 0.07907 0.08071 0.10341 0.10621 0.12006 0.13796 0.16194 0.19667 0.23430 0.25207 0.28721 0.33407 0.33724 0.33914 0.34138 0.34681 0.35092 0.35193 0.35568 0.35717 0.35795 0.35969 0.36515 0.43482 R4 A10 A16 D2 A11 1 -0.57767 0.40324 0.37409 -0.19167 -0.16920 A18 D6 R8 D1 D4 Angle between quadratic step and forces= 81.91 degrees. 1 2 0.00009403 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.91199 2.06390 2.06553 3.80542 2.86758 2.07307 2.07409 2.89128 2.08145 2.08054 2.08088 2.08032 2.07175 2.07189 2.07061 2.14331 2.08185 1.70594 2.05800 1.48410 1.52558 2.08457 2.01402 1.95457 1.62964 2.03244 1.94116 2.03239 1.93987 1.88019 1.69834 1.90745 1.99603 1.95264 2.03061 1.87420 1.84100 1.83354 1.85305 1.97294 1.97340 1.97424 1.86294 -0.16670 -2.26801 -1.27103 2.98252 0.88121 -2.86578 1.38777 -0.71354 1.10951 -0.97919 -3.07508 -3.03603 1.15845 -0.93743 -0.97103 -3.05973 1.12757 2.29566 -1.86094 0.30181 -1.57797 0.54861 2.71137 -0.35588 1.63778 -2.48248 -2.48251 -0.48885 1.67408 1.63907 -2.65045 -0.48753 -0.00000 -0.00000 -0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 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 -0.00001 -0.00000 -0.00009 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00000 -0.00002 -0.00001 -0.00001 -0.00008 -0.00011 -0.00012 -0.00008 -0.00011 -0.00012 -0.00007 -0.00010 -0.00011 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00011 -0.00016 -0.00014 -0.00011 -0.00016 -0.00014 0.00010 0.00014 0.00014 0.00015 0.00018 0.00019 0.00013 0.00016 0.00017 0.00000 -0.00001 -0.00000 -0.00009 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00000 -0.00002 -0.00001 -0.00001 -0.00008 -0.00011 -0.00012 -0.00008 -0.00011 -0.00012 -0.00007 -0.00010 -0.00011 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00011 -0.00016 -0.00014 -0.00011 -0.00016 -0.00014 0.00010 0.00014 0.00014 0.00015 0.00018 0.00019 0.00013 0.00016 0.00017 2.91199 2.06389 2.06552 3.80532 2.86760 2.07307 2.07409 2.89129 2.08145 2.08054 2.08088 2.08032 2.07175 2.07189 2.07061 2.14330 2.08186 1.70595 2.05800 1.48410 1.52557 2.08456 2.01403 1.95457 1.62963 2.03241 1.94119 2.03236 1.93990 1.88020 1.69833 1.90748 1.99600 1.95266 2.03059 1.87420 1.84102 1.83357 1.85305 1.97293 1.97339 1.97423 1.86286 -0.16681 -2.26813 -1.27112 2.98241 0.88109 -2.86586 1.38766 -0.71365 1.10944 -0.97926 -3.07515 -3.03611 1.15837 -0.93751 -0.97111 -3.05981 1.12749 2.29554 -1.86110 0.30167 -1.57809 0.54846 2.71123 -0.35578 1.63792 -2.48233 -2.48236 -0.48867 1.67427 1.63920 -2.65029 -0.48735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000321 0.000094 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.444371e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 3 3 3 4 4 13 13 13 4 5 6 13 3 7 8 4 9 10 11 12 14 15 16 1.541 1.0922 1.093 2.0137 1.5175 1.097 1.0976 1.53 1.1015 1.101 1.1012 1.1009 1.0963 1.0964 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 7 2 2 2 4 4 9 1 1 1 3 3 11 1 1 1 14 14 15 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 13 13 13 5 6 13 6 13 13 7 8 8 4 9 10 9 10 10 3 11 12 11 12 12 14 15 16 15 16 16 122.8027 119.2812 97.743 117.9147 85.0326 87.4095 119.4373 115.3947 111.9886 93.3717 116.45 111.2203 116.4471 111.1465 107.7272 97.3079 109.2888 114.3638 111.878 116.3454 107.3838 105.4813 105.0544 106.1719 113.0414 113.0674 113.1156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 13 13 13 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 2 2 2 9 9 9 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 11 12 3 11 12 3 11 12 14 15 16 14 15 16 14 15 16 4 9 10 4 9 10 1 11 12 1 11 12 1 11 106.7383 -9.5512 -129.9474 -72.8249 170.8856 50.4894 -164.1972 79.5132 -40.8829 63.5701 -56.1037 -176.189 -173.9519 66.3743 -53.711 -55.6359 -175.3097 64.605 131.5315 -106.6241 17.2926 -90.4113 31.4332 155.3499 -20.3907 93.8379 -142.2355 -142.2374 -28.0088 95.9178 93.9115 -151.8599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 130 A 125 A 125 202 130 21 20 182.2354497535 16 16 16 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 -0.0085844920 0.000000 1.893542 0.000000 2.305479 1.517460 0.000000 1.540956 2.217357 1.529999 0.000000 1.092167 2.279415 3.060118 2.321827 0.000000 1.093030 2.257804 2.740647 2.284041 1.872240 0.000000 2.553515 1.097021 2.267692 3.128650 2.942008 2.456637 0.000000 2.459592 1.097562 2.221675 2.766998 2.378452 3.070992 1.819270 0.000000 3.256548 2.237152 1.101457 2.248379 3.845273 3.817932 2.985415 2.535993 0.000000 2.848258 2.173533 1.100973 2.183668 3.782654 2.890285 2.474119 3.095529 1.778716 0.000000 2.169821 2.768623 2.192951 1.101156 2.504614 3.145803 3.822162 2.911339 2.479218 3.068058 0.000000 2.232944 3.173870 2.246711 1.100856 3.118008 2.664087 3.938434 3.844127 2.905503 2.464419 1.774480 0.000000 2.013741 3.906250 4.017401 2.695526 2.206151 2.247422 4.493792 4.363582 4.901714 4.400813 3.006972 2.664218 0.000000 2.536858 4.325177 4.158031 2.886476 3.078738 2.469843 4.827420 4.977285 5.073770 4.291331 3.405525 2.449238 1.096321 0.000000 2.530643 4.306732 4.286443 2.816014 2.497776 3.110657 5.078638 4.566111 4.989971 4.842839 2.715709 2.805479 1.096395 1.828912 0.000000 2.546537 4.360896 4.780304 3.609554 2.425631 2.542610 4.783044 4.750892 5.714255 5.149809 3.922740 3.700168 1.095717 1.828621 1.829192 0.000000 C5H11(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60.0535 AuxInfo=1/0/N:1;2;3;4;13;5;6;7;8;9;10;11;12;14;15;16/rA:16nC0C0C0C0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:.431,.5223,-.0105;-1.4203,.9111,.0717;-1.589,-.5753,-.1831;-.1396,-.8953,.188;.7163,1.1674,.8233;.5536,.9122,-1.0243;-1.7704,1.6299,-.6794;-1.6456,1.242,1.0937;-2.3695,-1.0878,.4013;-1.7804,-.7779,-1.2482;-.0407,-1.1823,1.2465;.3579,-1.6731,-.4115;2.3816,.0246,-.0642;2.4974,-.6099,-.9508;2.5645,-.512,.8742;2.9353,.9674,-.1357; 10.0257292 2.9418317 2.4875718 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= 130 130 130 130 130 MxSgAt= 16 MxSgA2= 16. 1 open 1 1 1 -196.788436492589 -196.788436493 1 0.7811 1.942449926616e+02 -8.181465595194e+02 2.448862651038e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147447172 LenY= 2147429831 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. 0.7811 Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111 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. 4734 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=131674542. 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= 7875 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 8.40D-15 1.96D-09 XBig12= 8.63D+01 5.59D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.40D-15 1.96D-09 XBig12= 6.43D+00 6.34D-01. 48 vectors produced by pass 2 Test12= 8.40D-15 1.96D-09 XBig12= 2.03D-01 7.10D-02. 48 vectors produced by pass 3 Test12= 8.40D-15 1.96D-09 XBig12= 3.95D-03 1.27D-02. 48 vectors produced by pass 4 Test12= 8.40D-15 1.96D-09 XBig12= 3.86D-05 7.91D-04. 48 vectors produced by pass 5 Test12= 8.40D-15 1.96D-09 XBig12= 2.79D-07 7.52D-05. 48 vectors produced by pass 6 Test12= 8.40D-15 1.96D-09 XBig12= 2.39D-09 7.18D-06. 16 vectors produced by pass 7 Test12= 8.40D-15 1.96D-09 XBig12= 1.49D-11 4.07D-07. 3 vectors produced by pass 8 Test12= 8.40D-15 1.96D-09 XBig12= 9.52D-14 3.15D-08. 1 vectors produced by pass 9 Test12= 8.40D-15 1.96D-09 XBig12= 6.52D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 356 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.170 -6.450 54.818 -1.130 0.207 50.058 86.891 -7.419 57.324 -1.201 0.272 55.854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C H H H H H H H H C H H H 13 13 13 13 1 1 1 1 1 1 1 1 13 1 1 1 0.03850 0.28676 -0.03060 0.09402 0.02411 0.01809 -0.00524 -0.00592 0.00257 0.00055 -0.00093 -0.00077 0.34670 -0.00570 -0.00596 -0.00751 43.27991 322.36812 -34.40213 105.69138 107.76977 80.87039 -23.42555 -26.47590 11.48163 2.45782 -4.14510 -3.45442 389.75213 -25.46544 -26.64777 -33.57586 15.44335 115.02896 -12.27554 37.71331 38.45494 28.85657 -8.35882 -9.44726 4.09693 0.87701 -1.47908 -1.23262 139.07325 -9.08670 -9.50859 -11.98070 14.43662 107.53043 -11.47532 35.25485 35.94813 26.97546 -7.81392 -8.83141 3.82986 0.81984 -1.38266 -1.15227 130.00732 -8.49436 -8.88874 -11.19970 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.140903 0.569412 -0.001483 -0.009006 0.008867 0.010687 0.003329 -0.000717 -0.000695 -0.001397 -0.000533 0.001227 0.583642 -0.006169 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