Gaussian 16 GINC-N1099 HUILINGS Title Card Required ES64L-G16RevA.03 13-Mar-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 12 12 13 14 87 (5D, 7F) def2SVP 30 30 30 30 30 C1[X(C3H9)] C1[X(C3H9)] C1[X(C3H9)] C1[X(C3H9)] C1[X(C3H9)] UwB97XD def2SVP FTS #popt=(calcfc,ts,noeigen) freq guess=mix def2svp uwb97xd 36.0321 0 2 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.0138,.0004,0;-.023,-.9544,.5237;-.0229,.0239,-1.0888;-1.9962,-.0001,.0001;-2.2917,.9252,-.5073;-2.2903,-.9024,-.5479;-2.2912,-.0238,1.0552;-.0228,.9317,.5644;1.9903,-.0001,.0001;2.2975,-.8998,-.546;2.2991,.9222,-.5059;2.2986,-.0235,1.0519; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2186010.1.pod_smp.q/Gau-15898.inp" -scrdir="/work/2186010.1.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 12 1 1 12 1 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 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 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 1 4 4 4 9 9 9 2 3 4 8 9 5 6 7 10 11 12 1.0896 1.0897 2.01 1.0896 1.9765 1.0958 1.0958 1.0958 1.0964 1.0964 1.0964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 2 2 3 3 3 4 8 1 1 1 5 5 6 1 1 1 10 10 11 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 9 9 9 9 9 9 3 4 8 9 4 8 9 8 9 5 6 7 6 7 7 10 11 12 11 12 12 119.8718 88.0515 119.9229 91.9213 88.0767 119.8686 91.9305 88.0879 91.9321 105.6283 105.5768 105.6189 113.0404 113.0438 113.0434 106.2827 106.348 106.3359 112.4312 112.4289 112.4246 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 4 4 1 1 9 9 2 2 -1 -2 179.9728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9926 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 2 2 2 3 3 3 8 8 8 5 5 5 6 6 6 7 7 7 2 2 2 3 3 3 8 8 8 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 6 7 5 6 7 5 6 7 10 11 12 10 11 12 10 11 12 10 11 12 10 11 12 10 11 12 179.9884 -60.0193 59.9718 -60.0267 59.9656 179.9567 59.9529 179.9452 -60.0637 -120.0108 -0.0125 120.0085 -0.0168 119.9815 -119.9975 119.9678 -120.0339 -0.0129 60.0025 179.9989 -59.9852 -59.9813 60.0152 -179.9689 -179.9624 -59.966 60.0499 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 90 A 87 A 138 90 77.3516224315 12 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 4 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.14507 0.00038 0.00112 0.02283 0.02382 0.02554 0.02557 0.02857 0.02861 0.04623 0.04941 0.05479 0.07443 0.07454 0.08517 0.08584 0.08853 0.10884 0.10888 0.11788 0.13205 0.35555 0.35644 0.35691 0.35712 0.35821 0.35843 0.36555 0.36957 0.36974 3.561595463e-13 -1.10343002e-08 Linear search 1 2 0.00019514 0.00000003 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.06268 2.06267 3.63462 2.06267 3.63463 2.07325 2.07325 2.07325 2.07325 2.07325 2.07325 2.09441 1.57083 2.09434 1.57082 1.57074 2.09444 1.57074 1.57083 1.57082 1.86459 1.86459 1.86471 1.95429 1.95430 1.95432 1.86460 1.86461 1.86471 1.95428 1.95432 1.95429 3.14165 3.14149 -3.14153 -1.04719 1.04724 -1.04713 1.04722 -3.14153 1.04731 -3.14153 -1.04710 -2.09431 -0.00000 2.09442 -0.00000 2.09431 -2.09445 2.09445 -2.09442 -0.00000 1.04719 3.14153 -1.04724 -1.04722 1.04712 3.14153 3.14153 -1.04731 1.04710 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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -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 0.00002 0.00001 -0.00009 0.00002 -0.00010 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00007 -0.00003 0.00013 -0.00004 0.00011 -0.00009 -0.00008 0.00006 0.00014 -0.00015 -0.00001 0.00000 -0.00004 0.00012 0.00005 -0.00013 0.00000 -0.00004 0.00000 -0.00007 0.00024 -0.00021 -0.00012 -0.00017 -0.00024 -0.00014 -0.00019 -0.00028 -0.00018 -0.00023 -0.00032 -0.00016 -0.00025 -0.00016 -0.00000 -0.00009 -0.00023 -0.00007 -0.00016 -0.00004 0.00005 0.00001 -0.00002 0.00008 0.00003 0.00002 0.00012 0.00007 0.00002 0.00001 -0.00009 0.00002 -0.00010 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00007 -0.00003 0.00013 -0.00004 0.00011 -0.00009 -0.00008 0.00006 0.00014 -0.00015 -0.00001 0.00000 -0.00004 0.00012 0.00005 -0.00013 0.00000 -0.00004 0.00000 -0.00007 0.00024 -0.00021 -0.00012 -0.00017 -0.00024 -0.00014 -0.00019 -0.00028 -0.00018 -0.00023 -0.00032 -0.00016 -0.00025 -0.00016 -0.00000 -0.00009 -0.00023 -0.00007 -0.00016 -0.00004 0.00005 0.00001 -0.00002 0.00008 0.00003 0.00002 0.00012 0.00007 2.06269 2.06268 3.63453 2.06269 3.63453 2.07326 2.07326 2.07325 2.07326 2.07326 2.07325 2.09438 1.57079 2.09441 1.57079 1.57086 2.09440 1.57085 1.57074 1.57074 1.86466 1.86473 1.86456 1.95428 1.95430 1.95428 1.86472 1.86465 1.86457 1.95429 1.95428 1.95430 3.14158 3.14173 3.14144 -1.04731 1.04708 -1.04736 1.04707 3.14146 1.04703 3.14147 -1.04733 -2.09463 -0.00016 2.09417 -0.00016 2.09431 -2.09454 2.09422 -2.09450 -0.00016 1.04715 3.14158 -1.04724 -1.04723 1.04720 3.14157 3.14156 -1.04720 1.04717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.000634 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.516987e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 1 4 4 4 9 9 9 2 3 4 8 9 5 6 7 10 11 12 1.0915 1.0915 1.9234 1.0915 1.9234 1.0971 1.0971 1.0971 1.0971 1.0971 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 2 2 3 3 3 4 8 1 1 1 5 5 6 1 1 1 10 10 11 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 9 9 9 9 9 9 3 4 8 9 4 8 9 8 9 5 6 7 6 7 7 10 11 12 11 12 12 120.0006 90.0019 119.997 90.0015 89.9965 120.0023 89.9968 90.0017 90.0016 106.8333 106.8334 106.8401 111.9727 111.973 111.9742 106.8337 106.834 106.8398 111.9723 111.9742 111.9728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 4 1 9 2 -1 180.0034 -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 2 2 2 3 3 3 8 8 8 5 5 5 6 6 6 7 7 7 2 2 2 3 3 3 8 8 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 6 7 5 6 7 5 6 7 10 11 12 10 11 12 10 11 12 10 11 12 10 11 12 10 11 180.0035 -59.9996 60.0027 -59.9959 60.001 180.0033 60.0065 180.0034 -59.9943 -119.9952 0.0 120.0016 -0.0001 119.9951 -120.0032 120.0031 -120.0017 0.0 59.9995 179.9965 -60.0027 -60.0011 59.9958 179.9966 179.9966 -60.0065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0045602406 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.0138,.0004,0;-.023,-.9544,.5237;-.0229,.0239,-1.0888;-1.9962,-.0001,.0001;-2.2917,.9252,-.5073;-2.2903,-.9024,-.5479;-2.2912,-.0238,1.0552;-.0228,.9317,.5644;1.9903,-.0001,.0001;2.2975,-.8998,-.546;2.2991,.9222,-.5059;2.2986,-.0235,1.0519; 0.000000 1.089640 0.000000 1.089662 1.886111 0.000000 2.010000 2.253548 2.253985 0.000000 2.535300 3.121343 2.509606 1.095845 0.000000 2.534545 2.508309 2.508377 1.095841 1.828043 0.000000 2.535157 2.508634 3.121616 1.095836 1.828074 1.828066 0.000000 1.089621 1.886562 1.886064 2.254156 2.509281 3.121338 2.509897 0.000000 1.976500 2.288730 2.288892 3.986500 4.410079 4.408830 4.409634 2.288896 0.000000 2.514700 2.555759 2.555778 4.420815 4.938899 4.587796 4.938339 3.157675 1.096369 0.000000 2.515653 3.158200 2.557034 4.422297 4.590817 4.939015 4.939939 2.556718 1.096385 1.822477 0.000000 2.515476 2.556479 3.158218 4.421809 4.939814 4.938616 4.589786 2.557096 1.096381 1.822449 1.822417 0.000000 C3H9(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.0138,.0004,0;-.023,-.9542,.5242;-.0229,.0233,-1.0888;-1.9962,-.0001,.0001;-2.2917,.9249,-.5077;-2.2903,-.9027,-.5474;-2.2912,-.0232,1.0552;-.0228,.932,.5639;1.9903,-.0001,.0001;2.2975,-.9001,-.5455;2.2991,.9219,-.5064;2.2986,-.0229,1.052; 49.0610394 3.8185297 3.8184938 -10.31311 -10.29478 -10.29372 -0.81901 -0.76480 -0.70138 -0.52590 -0.52582 -0.47909 -0.47908 -0.44913 -0.44910 -0.40868 -0.23996 0.12760 0.16619 0.20255 0.22026 0.22029 0.22480 0.22481 0.22889 0.22891 0.23080 0.50493 0.50500 0.51748 0.51764 0.54416 0.58407 0.64381 0.64400 0.68918 0.74215 0.76227 0.77281 0.77283 0.78265 0.78273 0.80269 0.80270 0.80977 0.91697 1.03530 1.18594 1.21399 1.21409 1.30372 1.30380 1.40232 1.40235 1.55773 1.60095 1.60618 1.60895 1.77008 1.77018 1.83679 1.83682 1.84781 1.85570 1.85578 1.99582 2.07362 2.07365 2.08779 2.08785 2.10849 2.27979 2.28005 2.28267 2.33787 2.33820 2.36401 2.51864 2.51864 2.55129 2.55138 2.81219 2.86388 2.96518 2.96537 2.99782 2.99783 3.00312 3.03981 3.04005 -10.31492 -10.28586 -10.28533 -0.80722 -0.74161 -0.68894 -0.52050 -0.52043 -0.47040 -0.47039 -0.44243 -0.44241 -0.36088 0.01891 0.13035 0.17307 0.22066 0.22069 0.22993 0.22995 0.23050 0.23315 0.23463 0.23464 0.50603 0.50608 0.52227 0.52245 0.58014 0.60621 0.64454 0.64474 0.69389 0.75208 0.77010 0.78171 0.78175 0.78833 0.78840 0.80856 0.80857 0.81557 0.93963 1.03863 1.18159 1.22442 1.22452 1.31802 1.31811 1.40432 1.40434 1.56242 1.60022 1.60556 1.62297 1.77284 1.77293 1.83812 1.83816 1.85850 1.85857 1.86960 2.00281 2.09063 2.09067 2.10826 2.10882 2.10888 2.27672 2.27698 2.30239 2.33857 2.33891 2.37810 2.53521 2.53522 2.56543 2.56550 2.82200 2.87954 2.97164 2.97186 3.00700 3.01253 3.01254 3.04658 3.04678 2-A. -0.0764 -0.0003 -0.0002 0.0764 -25.2859 -21.7206 -21.7225 0.0005 0.0001 -0.0000 -2.3763 1.1891 1.1872 0.0005 0.0001 -0.0000 0.2855 0.0209 0.3102 -0.1137 0.0079 0.0022 -0.1142 -0.0217 -0.3110 0.0002 -461.6595 -43.3370 -43.3357 0.0036 0.0018 -0.0011 0.0027 -0.0075 -0.0009 -76.0336 -76.0305 -14.4461 -0.0056 0.0076 0.0017 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.0029,-.0001,0;-.0017,-.9566,.525;-.0017,.0237,-1.0908;-1.9205,0,0;-2.2396,.9204,-.5047;-2.2397,-.8972,-.5449;-2.2398,-.0232,1.0493;-.0017,.9328,.566;1.9134,-.0001,-.0001;2.2316,-.8976,-.5449;2.2317,.9204,-.505;2.2318,-.0231,1.0496; 0.000000 1.091132 0.000000 1.091122 1.889904 0.000000 1.917563 2.207375 2.207240 0.000000 2.470798 3.097067 2.481065 1.097147 0.000000 2.470810 2.481269 2.480790 1.097149 1.818071 0.000000 2.470915 2.481042 3.097031 1.097151 1.818126 1.818107 0.000000 1.091128 1.889879 1.889879 2.207364 2.480941 3.097065 2.481349 0.000000 1.916366 2.204164 2.204152 3.833930 4.283680 4.283691 4.283883 2.204178 0.000000 2.468980 2.477053 2.476871 4.282839 4.826906 4.471302 4.827045 3.093912 1.097117 0.000000 2.469004 3.093916 2.477036 4.282869 4.471325 4.826870 4.827154 2.476939 1.097117 1.818526 0.000000 2.469058 2.476957 3.093940 4.282999 4.827016 4.827095 4.471695 2.477137 1.097118 1.818543 1.818547 0.000000 C3H9(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:.0004,-.0001,0;.0016,-.7648,-.7783;.0015,1.0563,-.273;-1.9172,0,0;-2.2363,.7354,.749;-2.2364,.2811,-1.0114;-2.2366,-1.0163,.2623;.0016,-.2918,1.0514;1.9167,0,0;2.2349,.281,-1.0117;2.235,.7357,.7491;2.2351,-1.0165,.2625; 49.2382986 4.0904377 4.0904306 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.0033,0,-.0001;-.0035,-.957,.5248;-.0035,.024,-1.0914;-1.9274,0,0;-2.2452,.9206,-.5051;-2.245,-.8978,-.5448;-2.2449,-.023,1.0499;-.0034,.9331,.5663;1.9211,-.0001,0;2.2386,-.8979,-.5449;2.2389,.9206,-.505;2.2386,-.0232,1.0499; 0.000000 1.091542 0.000000 1.091543 1.890610 0.000000 1.924182 2.211983 2.212079 0.000000 2.475623 3.100226 2.484552 1.097111 0.000000 2.475525 2.484343 2.484527 1.097112 1.818881 0.000000 2.475507 2.484395 3.100229 1.097110 1.818885 1.818897 0.000000 1.091543 1.890603 1.890607 2.212064 2.484612 3.100229 2.484417 0.000000 1.924362 2.212509 2.212597 3.848544 4.296593 4.296400 4.296369 2.212589 0.000000 2.475681 2.484894 2.485044 4.296392 4.838694 4.483609 4.838480 3.100660 1.097111 0.000000 2.475778 3.100658 2.485093 4.296583 4.484038 4.838705 4.838662 2.485134 1.097110 1.818886 0.000000 2.475676 2.484933 3.100663 4.296376 4.838690 4.838482 4.483557 2.484981 1.097109 1.818895 1.818884 0.000000 C3H9(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:0,0,.0001;-.0002,-.1601,-1.0796;-.0002,1.0152,.4012;-1.9242,0,0;-2.242,.1542,1.0387;-2.2418,.8225,-.653;-2.2417,-.9767,-.3859;-.0002,-.855,.6786;1.9243,0,0;2.2419,.8225,-.6529;2.2421,.1541,1.0387;2.2418,-.9767,-.386; 49.2051924 4.0626981 4.0626962 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.0032,-.0001,.0001;-.0033,-.9571,.5249;-.0033,.0239,-1.0912;-1.9266,0,-.0001;-2.2443,.9207,-.5051;-2.2443,-.8977,-.5449;-2.2445,-.023,1.0497;-.0032,.933,.5665;1.9201,-.0001,-.0001;2.2378,-.8978,-.5449;2.2378,.9206,-.5051;2.238,-.0231,1.0497; 0.000000 1.091521 0.000000 1.091519 1.890574 0.000000 1.923360 2.211531 2.211441 0.000000 2.474901 3.099862 2.483928 1.097119 0.000000 2.474900 2.484046 2.483963 1.097115 1.818809 0.000000 2.474996 2.484170 3.099848 1.097116 1.818814 1.818824 0.000000 1.091519 1.890539 1.890588 2.211527 2.484090 3.099855 2.484108 0.000000 1.923361 2.211526 2.211446 3.846721 4.294764 4.294765 4.294957 2.211526 0.000000 2.474905 2.484044 2.483973 4.294769 4.837066 4.482093 4.837271 3.099858 1.097115 0.000000 2.474912 3.099865 2.483943 4.294776 4.482097 4.837072 4.837272 2.484101 1.097119 1.818805 0.000000 2.474992 2.484161 3.099849 4.294952 4.837257 4.837263 4.482511 2.484103 1.097116 1.818823 1.818812 0.000000 C3H9(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:0,-.0001,0;0,-.3203,-1.0435;0,1.0637,.2444;-1.9234,0,0;-2.241,.3082,1.0039;-2.241,.7154,-.7688;-2.2413,-1.0234,-.2351;0,-.7437,.799;1.9234,0,0;2.241,.7154,-.7688;2.2411,.3082,1.0039;2.2413,-1.0234,-.2351; 49.2085030 4.0661271 4.0661213 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.0032,-.0001,.0001;-.0033,-.9571,.5249;-.0033,.0239,-1.0912;-1.9266,0,-.0001;-2.2443,.9207,-.5051;-2.2443,-.8977,-.5449;-2.2445,-.023,1.0497;-.0032,.933,.5665;1.9201,-.0001,-.0001;2.2378,-.8978,-.5449;2.2378,.9206,-.5051;2.238,-.0231,1.0497; 0.000000 1.091521 0.000000 1.091519 1.890574 0.000000 1.923360 2.211531 2.211441 0.000000 2.474901 3.099862 2.483928 1.097119 0.000000 2.474900 2.484046 2.483963 1.097115 1.818809 0.000000 2.474996 2.484170 3.099848 1.097116 1.818814 1.818824 0.000000 1.091519 1.890539 1.890588 2.211527 2.484090 3.099855 2.484108 0.000000 1.923361 2.211526 2.211446 3.846721 4.294764 4.294765 4.294957 2.211526 0.000000 2.474905 2.484044 2.483973 4.294769 4.837066 4.482093 4.837271 3.099858 1.097115 0.000000 2.474912 3.099865 2.483943 4.294776 4.482097 4.837072 4.837272 2.484101 1.097119 1.818805 0.000000 2.474992 2.484161 3.099849 4.294952 4.837257 4.837263 4.482511 2.484103 1.097116 1.818823 1.818812 0.000000 C3H9(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:0,-.0001,0;0,-.3203,-1.0435;0,1.0637,.2444;-1.9234,0,0;-2.241,.3082,1.0039;-2.241,.7154,-.7688;-2.2413,-1.0234,-.2351;0,-.7437,.799;1.9234,0,0;2.241,.7154,-.7688;2.2411,.3082,1.0039;2.2413,-1.0234,-.2351; 49.2085030 4.0661271 4.0661213 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= 90 90 90 90 90 MxSgAt= 12 MxSgA2= 12. 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= 90 90 90 90 90 MxSgAt= 12 MxSgA2= 12. 1 0.7815 Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111 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. 3556 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=36604396. 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= 3828 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 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 33 vectors produced by pass 0 Test12= 5.09D-15 2.56D-09 XBig12= 2.30D-01 2.85D-01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 5.09D-15 2.56D-09 XBig12= 9.20D-03 2.78D-02. 33 vectors produced by pass 2 Test12= 5.09D-15 2.56D-09 XBig12= 3.59D-04 5.30D-03. 33 vectors produced by pass 3 Test12= 5.09D-15 2.56D-09 XBig12= 1.15D-05 1.08D-03. 33 vectors produced by pass 4 Test12= 5.09D-15 2.56D-09 XBig12= 1.50D-07 1.41D-04. 33 vectors produced by pass 5 Test12= 5.09D-15 2.56D-09 XBig12= 9.50D-10 8.29D-06. 32 vectors produced by pass 6 Test12= 5.09D-15 2.56D-09 XBig12= 6.00D-12 5.34D-07. 11 vectors produced by pass 7 Test12= 5.09D-15 2.56D-09 XBig12= 3.64D-14 4.69D-08. 1 vectors produced by pass 8 Test12= 5.09D-15 2.56D-09 XBig12= 2.77D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 242 with 33 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 69.338 0.001 35.552 0.001 0.000 35.548 1 2 3 4 5 6 7 8 9 10 11 12 C H H C H H H H C H H H 13 1 1 13 1 1 1 1 13 1 1 1 0.06913 0.01811 0.01807 0.36895 -0.00667 -0.00668 -0.00667 0.01810 0.31802 -0.00543 -0.00542 -0.00542 77.71707 80.94455 80.78317 414.77287 -29.81908 -29.85876 -29.83111 80.90470 357.52055 -24.25450 -24.21162 -24.22469 27.73138 28.88303 28.82544 148.00127 -10.64019 -10.65435 -10.64448 28.86881 127.57222 -8.65461 -8.63931 -8.64397 25.92362 27.00020 26.94636 138.35334 -9.94658 -9.95981 -9.95059 26.98690 119.25602 -8.09043 -8.07613 -8.08049 1 2 3 4 5 6 7 8 9 10 11 12 -0.177938 0.012514 0.012509 0.676825 0.001189 0.001136 0.001172 0.012504 0.552244 0.001660 0.001714 0.001697 0.088981 -0.007722 -0.003521 -0.338405 0.022488 0.019311 -0.043553 -0.007515 -0.276117 0.015252 0.017780 -0.035566 0.088957 -0.004793 -0.008988 -0.338420 -0.023678 -0.020447 0.042381 -0.004989 -0.276127 -0.016912 -0.019494 0.033869 1 2 3 4 5 6 7 8 9 10 11 12 0.000037 -0.002186 0.000055 0.000674 -0.019307 0.018812 0.000510 0.002131 -0.000660 -0.015982 0.016401 -0.000432 -0.000001 0.001202 -0.002493 0.000120 0.010619 0.011400 -0.022016 0.001288 -0.000142 -0.009679 -0.009029 0.018705 0.000000 0.002306 0.000113 0.000006 -0.036279 0.038158 -0.001886 -0.002422 0.000004 0.030826 -0.029321 -0.001509 1.0 -1.0E-4 0.0 -0.0 -0.0088 1.0 1.0E-4 1.0 0.0088 -0.1779 0.089 0.089 -23.878 11.937 11.94 -8.52 4.259 4.261 -7.965 3.982 3.983 1 C 13 0.1138 0.8707 -0.4785 -0.0 0.4816 0.8764 0.9935 -0.0997 0.0548 -0.0093 -0.0035 0.0128 -4.949 -1.881 6.829 -1.766 -0.671 2.437 -1.651 -0.627 2.278 2 H 1 0.1137 -0.0206 0.9933 -2.0E-4 0.9998 0.0207 0.9935 0.0026 -0.1137 -0.0093 -0.0035 0.0128 -4.949 -1.877 6.826 -1.766 -0.67 2.436 -1.651 -0.626 2.277 3 H 1 1.0E-4 -0.3458 0.9383 -7.0E-4 0.9383 0.3458 1.0 7.0E-4 1.0E-4 -0.3384 -0.3384 0.6768 -45.413 -45.411 90.824 -16.205 -16.204 32.408 -15.148 -15.147 30.295 4 C 13 -4.0E-4 0.4811 0.8766 0.9173 0.3492 -0.1912 -0.3981 0.8041 -0.4415 -0.0436 -0.0084 0.052 -23.26 -4.467 27.727 -8.3 -1.594 9.894 -7.759 -1.49 9.249 5 H 1 2.0E-4 -0.5187 0.855 0.9178 -0.3394 -0.2062 0.3971 0.7847 0.476 -0.0436 -0.0084 0.052 -23.259 -4.472 27.731 -8.299 -1.596 9.895 -7.758 -1.492 9.25 6 H 1 -7.0E-4 0.9998 0.0218 0.9175 -0.008 0.3977 -0.3977 -0.0202 0.9173 -0.0436 -0.0084 0.052 -23.26 -4.468 27.728 -8.3 -1.594 9.894 -7.759 -1.491 9.249 7 H 1 -0.1136 0.8496 0.5151 2.0E-4 -0.5184 0.8551 0.9935 0.0973 0.0587 -0.0093 -0.0035 0.0128 -4.945 -1.879 6.824 -1.765 -0.67 2.435 -1.649 -0.627 2.276 8 H 1 -1.0E-4 -0.3464 0.9381 8.0E-4 0.9381 0.3464 1.0 -8.0E-4 -2.0E-4 -0.2761 -0.2761 0.5522 -37.054 -37.052 74.106 -13.222 -13.221 26.443 -12.36 -12.359 24.719 9 C 13 -3.0E-4 -0.5184 0.8551 0.9093 0.3557 0.2159 -0.4161 0.7776 0.4713 -0.0356 -0.0069 0.0425 -18.994 -3.676 22.67 -6.777 -1.312 8.089 -6.336 -1.226 7.562 10 H 1 5.0E-4 0.4813 0.8766 0.9088 -0.366 0.2004 0.4173 0.7965 -0.4376 -0.0356 -0.0069 0.0425 -18.994 -3.673 22.667 -6.778 -1.311 8.088 -6.336 -1.225 7.561 11 H 1 -3.00725422e-02 -1.07007808e-04 -8.36313727e-05 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 6 1 1 6 1 1 1 1 6 1 1 1 0.019131809 0.000002818 -0.000065728 0.000009323 0.000012359 0.000038910 -0.000000959 0.000003955 0.000000388 -0.002444725 -0.000009195 -0.000017565 0.000002190 0.000026058 -0.000014975 -0.000023574 -0.000020370 -0.000011676 -0.000004944 0.000002548 0.000035542 -0.000012907 -0.000002403 0.000047699 -0.016694945 -0.000015360 -0.000005725 0.000040397 -0.000018225 -0.000016021 -0.000005187 0.000020224 -0.000020697 0.000003523 -0.000002408 0.000029847 0.019131809 0.004251603 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.7730 0.7738 open 1 1 1 -119.457415168399 -119.457415379416 -0.000000211017 -119.457415401276 -0.000000021860 -119.457415405867 -0.000000004591 -119.457415407312 -0.000000001445 -119.457415407407 -0.000000000095 -119.457415407411 -0.000000000004 -119.457415407412 -0.000000000001 -119.457415407412 -0.000000000000 -119.457415407 9 0.7737 1.178037724962e+02 -4.323829934509e+02 1.163501736283e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150664 LenY= 2118142123 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. 0.7737 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 C H H C H H H H C H H H 13 1 1 13 1 1 1 1 13 1 1 1 0.05903 0.02158 0.02159 0.37824 -0.00570 -0.00570 -0.00570 0.02158 0.37824 -0.00570 -0.00570 -0.00570 66.35698 96.44858 96.48270 425.21064 -25.47846 -25.47031 -25.47193 96.44767 425.21673 -25.47017 -25.47805 -25.47212 23.67782 34.41525 34.42743 151.72573 -9.09135 -9.08844 -9.08902 34.41493 151.72790 -9.08839 -9.09120 -9.08908 22.13431 32.17178 32.18317 141.83500 -8.49870 -8.49598 -8.49652 32.17148 141.83703 -8.49594 -8.49856 -8.49658 1 2 3 4 5 6 7 8 9 10 11 12 -0.145903 0.011066 0.011068 0.589091 0.002686 0.002686 0.002694 0.011066 0.589092 0.002687 0.002687 0.002693 0.072951 -0.005116 -0.005986 -0.294543 -0.031689 -0.003978 0.031635 -0.005495 -0.294544 -0.003978 -0.031689 0.031636 0.072952 -0.005950 -0.005082 -0.294548 0.029002 0.001292 -0.034329 -0.005571 -0.294548 0.001292 0.029002 -0.034329 1 2 3 4 5 6 7 8 9 10 11 12 -0.000000 0.000000 -0.000000 -0.000097 -0.006404 -0.014862 0.021263 0.000000 0.000091 0.014862 0.006404 -0.021263 -0.000000 0.000000 -0.000000 -0.000023 -0.020852 0.015966 0.004884 -0.000000 0.000018 -0.015967 0.020853 -0.004884 0.000001 -0.000281 -0.000219 0.000001 0.020569 -0.036565 0.015996 0.000501 0.000001 -0.036565 0.020569 0.015996 1.0 0.0 0.0 -0.0 0.7995 -0.6006 -0.0 0.6006 0.7995 -0.1459 0.073 0.073 -19.579 9.789 9.789 -6.986 3.493 3.493 -6.531 3.265 3.265 1 C 13 -0.0 0.2922 0.9564 0.0 0.9564 -0.2922 1.0 0.0 0.0 -0.006 -0.005 0.0111 -3.22 -2.684 5.904 -1.149 -0.958 2.107 -1.074 -0.895 1.969 2 H 1 0.0 0.9746 0.2241 0.0 -0.2241 0.9746 1.0 -0.0 -0.0 -0.006 -0.005 0.0111 -3.221 -2.685 5.905 -1.149 -0.958 2.107 -1.074 -0.895 1.97 3 H 1 -0.0 -0.2537 0.9673 1.0E-4 0.9673 0.2537 1.0 -1.0E-4 -0.0 -0.2945 -0.2945 0.5891 -39.526 -39.525 79.05 -14.104 -14.103 28.207 -13.184 -13.184 26.368 4 C 13 1.0E-4 0.956 -0.2934 0.8941 0.1313 0.4281 -0.4478 0.2624 0.8548 -0.038 -0.0082 0.0462 -20.276 -4.396 24.672 -7.235 -1.568 8.804 -6.763 -1.466 8.23 5 H 1 1.0E-4 0.7321 0.6812 0.8941 0.305 -0.3279 0.4478 -0.6091 0.6546 -0.038 -0.0082 0.0462 -20.276 -4.395 24.672 -7.235 -1.568 8.804 -6.764 -1.466 8.23 6 H 1 0.0 -0.2239 0.9746 0.8941 -0.4366 -0.1003 0.4479 0.8714 0.2002 -0.038 -0.0082 0.0462 -20.277 -4.395 24.671 -7.235 -1.568 8.803 -6.764 -1.466 8.229 7 H 1 0.0 -0.6801 0.7332 0.0 0.7332 0.6801 1.0 0.0 -0.0 -0.006 -0.005 0.0111 -3.22 -2.684 5.904 -1.149 -0.958 2.107 -1.074 -0.895 1.969 8 H 1 0.0 -0.2543 0.9671 -1.0E-4 0.9671 0.2543 1.0 1.0E-4 0.0 -0.2945 -0.2945 0.5891 -39.526 -39.525 79.051 -14.104 -14.103 28.207 -13.184 -13.184 26.368 9 C 13 -1.0E-4 0.7321 0.6812 0.8941 -0.305 0.3279 -0.4478 -0.6091 0.6546 -0.038 -0.0082 0.0462 -20.277 -4.395 24.672 -7.235 -1.568 8.804 -6.764 -1.466 8.23 10 H 1 -1.0E-4 0.956 -0.2934 0.8941 -0.1313 -0.4281 0.4478 0.2624 0.8548 -0.038 -0.0082 0.0462 -20.276 -4.396 24.672 -7.235 -1.568 8.804 -6.764 -1.466 8.23 11 H 1 PT584.500S Wed Mar 13 16:17:01 2024 -10.31311 -10.29182 -10.29179 -0.82906 -0.76695 -0.69626 -0.53136 -0.53135 -0.47775 -0.47775 -0.44385 -0.44384 -0.42097 -0.23147 0.12753 0.16937 0.21895 0.21895 0.22298 0.22299 0.22634 0.22778 0.22778 0.23086 0.50748 0.50749 0.51835 0.51836 0.54200 0.58681 0.64556 0.64559 0.68883 0.74537 0.76558 0.77411 0.77411 0.78298 0.78299 0.80381 0.80381 0.81204 0.93802 1.03166 1.19875 1.20181 1.20182 1.30908 1.30911 1.41693 1.41694 1.55413 1.59668 1.60752 1.60802 1.78641 1.78643 1.85056 1.85056 1.85670 1.85671 1.86084 1.99566 2.06724 2.06725 2.08003 2.08006 2.11561 2.28618 2.28621 2.31457 2.31460 2.32879 2.39110 2.52355 2.52356 2.57022 2.57023 2.79697 2.85402 2.96207 2.96209 3.00078 3.00079 3.03237 3.04351 3.04354 -10.31481 -10.28310 -10.28308 -0.81621 -0.74462 -0.68403 -0.52502 -0.52501 -0.46925 -0.46925 -0.43673 -0.43672 -0.37335 0.02387 0.13097 0.17427 0.21885 0.21885 0.22875 0.22875 0.23338 0.23364 0.23365 0.25362 0.50800 0.50800 0.52412 0.52413 0.57969 0.60902 0.64632 0.64634 0.69380 0.75421 0.77259 0.78423 0.78423 0.78768 0.78770 0.81030 0.81031 0.81663 0.95935 1.03500 1.19486 1.21182 1.21183 1.32248 1.32251 1.41935 1.41935 1.55988 1.60684 1.60741 1.61158 1.78952 1.78954 1.85213 1.85213 1.85983 1.85983 1.87967 2.00591 2.08568 2.08569 2.09782 2.09785 2.11675 2.28273 2.28276 2.31849 2.31852 2.34660 2.40352 2.53920 2.53920 2.58386 2.58387 2.80611 2.86873 2.96853 2.96855 3.01486 3.01487 3.03862 3.05124 3.05127 2-A. -1.40849362e-06 1.55926828e-05 3.01269558e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 0.0000 0.0000 -25.4675 -21.7816 -21.7819 0.0000 0.0000 -0.0000 -2.4571 1.2287 1.2284 0.0000 0.0000 -0.0000 0.0001 -0.2107 0.1693 -0.0000 -0.0010 -0.0002 -0.0000 0.2107 -0.1693 0.0000 -436.9293 -43.6451 -43.6443 0.0002 0.0001 -0.0000 -0.0004 -0.0000 0.0002 -72.5997 -72.6016 -14.5479 0.0002 0.0000 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -119.4574154 0.773707 0. 0.750135 4.268E-9 2.593E-6 -1.8268191,0.9133279,0.9134912,0.0000529,0.0000011,0.0000467 C01 [X(C3H9)] -0.0000014 -0.0000002 -0.0000159 -0.000000236 -0.000001698 0.000001770 -0.000000140 -0.000005309 0.000000514 0.000000248 0.000000763 -0.000002387 0.000003998 0.000002506 -0.000001164 -0.000001590 0.000001731 -0.000000410 -0.000004693 -0.000002354 0.000000995 0.000004544 -0.000001984 0.000000781 0.000000049 0.000006493 -0.000000409 -0.000002916 0.000002702 -0.000001477 0.000004334 -0.000002724 0.000001135 0.000000856 0.000002001 -0.000000356 -0.000004454 -0.000002129 0.000001009 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.0032,-.0001,.0001;-.0033,-.9571,.5249;-.0033,.0239,-1.0912;-1.9266,0,-.0001;-2.2443,.9207,-.5051;-2.2443,-.8977,-.5449;-2.2445,-.023,1.0497;-.0032,.933,.5665;1.9201,-.0001,-.0001;2.2378,-.8978,-.5449;2.2378,.9206,-.5051;2.238,-.0231,1.0497; Gaussian 16 GINC-N1099 HUILINGS Title Card Required ES64L-G16RevA.03 30 C1[X(C3H9)] UwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:-.0032,-.0001,.0001;-.0033,-.9571,.5249;-.0033,.0239,-1.0912;-1.9266,0,-.0001;-2.2443,.9207,-.5051;-2.2443,-.8977,-.5449;-2.2445,-.023,1.0497;-.0032,.933,.5665;1.9201,-.0001,-.0001;2.2378,-.8978,-.5449;2.2378,.9206,-.5051;2.238,-.0231,1.0497; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 1 1 12 1 1 1 1 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 1 1 1 1 0 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 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/2186010.1.pod_smp.q/Gau-16004.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 1 4 4 4 9 9 9 2 3 4 8 9 5 6 7 10 11 12 1.0915 1.0915 1.9234 1.0915 1.9234 1.0971 1.0971 1.0971 1.0971 1.0971 1.0971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 2 2 3 3 3 4 8 1 1 1 5 5 6 1 1 1 10 10 11 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 9 9 9 9 9 9 3 4 8 9 4 8 9 8 9 5 6 7 6 7 7 10 11 12 11 12 12 120.0006 90.0019 119.997 90.0015 89.9965 120.0023 89.9968 90.0017 90.0016 106.8333 106.8334 106.8401 111.9727 111.973 111.9742 106.8337 106.834 106.8398 111.9723 111.9742 111.9728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 4 4 1 1 9 9 2 2 -1 -2 180.0034 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9942 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 2 2 2 3 3 3 8 8 8 5 5 5 6 6 6 7 7 7 2 2 2 3 3 3 8 8 8 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 6 7 5 6 7 5 6 7 10 11 12 10 11 12 10 11 12 10 11 12 10 11 12 10 11 12 -179.9965 -59.9996 60.0027 -59.9959 60.001 -179.9967 60.0065 -179.9966 -59.9943 -119.9952 0.0 120.0016 -0.0001 119.9951 -120.0032 120.0031 -120.0017 0.0 59.9995 179.9965 -60.0027 -60.0011 59.9958 179.9966 179.9966 -60.0065 59.9943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.14104 0.00049 0.00144 0.02320 0.02325 0.02587 0.02589 0.02793 0.02795 0.05391 0.05404 0.05409 0.08183 0.08195 0.09215 0.09222 0.09364 0.11938 0.11947 0.12186 0.14624 0.35333 0.35336 0.35449 0.35457 0.35460 0.35469 0.35473 0.36235 0.36244 R5 R3 A8 A9 A4 1 0.61293 -0.61293 0.19416 -0.19416 -0.19409 A2 A5 A7 A10 A17 Angle between quadratic step and forces= 43.58 degrees. 1 2 0.00017104 0.00000002 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.06268 2.06267 3.63462 2.06267 3.63463 2.07325 2.07325 2.07325 2.07325 2.07325 2.07325 2.09441 1.57083 2.09434 1.57082 1.57074 2.09444 1.57074 1.57083 1.57082 1.86459 1.86459 1.86471 1.95429 1.95430 1.95432 1.86460 1.86461 1.86471 1.95428 1.95432 1.95429 3.14165 3.14149 -3.14153 -1.04719 1.04724 -1.04713 1.04722 -3.14153 1.04731 -3.14153 -1.04710 -2.09431 -0.00000 2.09442 -0.00000 2.09431 -2.09445 2.09445 -2.09442 -0.00000 1.04719 3.14153 -1.04724 -1.04722 1.04712 3.14153 3.14153 -1.04731 1.04710 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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -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 0.00001 0.00001 -0.00004 0.00002 -0.00004 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00003 -0.00004 0.00007 -0.00003 0.00011 -0.00004 0.00011 -0.00008 -0.00008 0.00005 0.00011 -0.00014 0.00001 0.00001 -0.00003 0.00011 0.00004 -0.00014 0.00001 -0.00003 0.00001 -0.00007 0.00022 -0.00008 0.00002 -0.00004 -0.00011 -0.00001 -0.00007 -0.00015 -0.00006 -0.00011 -0.00015 0.00000 -0.00008 0.00000 0.00015 0.00007 -0.00007 0.00008 0.00000 -0.00002 0.00008 0.00004 0.00001 0.00011 0.00007 0.00006 0.00015 0.00011 0.00001 0.00001 -0.00004 0.00002 -0.00004 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00003 -0.00004 0.00007 -0.00003 0.00011 -0.00004 0.00011 -0.00008 -0.00008 0.00005 0.00011 -0.00014 0.00001 0.00001 -0.00003 0.00011 0.00004 -0.00014 0.00001 -0.00003 0.00001 -0.00007 0.00022 -0.00008 0.00002 -0.00004 -0.00011 -0.00001 -0.00007 -0.00015 -0.00006 -0.00011 -0.00015 0.00000 -0.00008 0.00000 0.00015 0.00007 -0.00007 0.00008 0.00000 -0.00002 0.00008 0.00004 0.00001 0.00011 0.00007 0.00006 0.00015 0.00011 2.06269 2.06268 3.63458 2.06269 3.63458 2.07326 2.07326 2.07325 2.07326 2.07326 2.07325 2.09438 1.57079 2.09442 1.57079 1.57085 2.09439 1.57085 1.57075 1.57075 1.86464 1.86471 1.86457 1.95430 1.95430 1.95429 1.86471 1.86464 1.86457 1.95430 1.95429 1.95430 3.14158 3.14171 3.14158 -1.04717 1.04721 -1.04723 1.04720 3.14159 1.04716 -3.14159 -1.04721 -2.09446 -0.00000 2.09434 -0.00000 2.09446 -2.09438 2.09438 -2.09434 -0.00000 1.04717 -3.14158 -1.04721 -1.04720 1.04723 -3.14159 3.14159 -1.04716 1.04721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.000547 0.000171 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.998461e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 1 1 4 4 4 9 9 9 2 3 4 8 9 5 6 7 10 11 12 1.0915 1.0915 1.9234 1.0915 1.9234 1.0971 1.0971 1.0971 1.0971 1.0971 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 2 2 3 3 3 4 8 1 1 1 5 5 6 1 1 1 10 10 11 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 9 9 9 9 9 9 3 4 8 9 4 8 9 8 9 5 6 7 6 7 7 10 11 12 11 12 12 120.0006 90.0019 119.997 90.0015 89.9965 120.0023 89.9968 90.0017 90.0016 106.8333 106.8334 106.8401 111.9727 111.973 111.9742 106.8337 106.834 106.8398 111.9723 111.9742 111.9728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 4 1 9 2 -1 180.0034 -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 2 2 2 3 3 3 8 8 8 5 5 5 6 6 6 7 7 7 2 2 2 3 3 3 8 8 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 6 7 5 6 7 5 6 7 10 11 12 10 11 12 10 11 12 10 11 12 10 11 12 10 11 180.0035 -59.9996 60.0027 -59.9959 60.001 180.0033 60.0065 -179.9966 -59.9943 -119.9952 0.0 120.0016 -0.0001 119.9951 -120.0032 120.0031 -120.0017 0.0 59.9995 -180.0035 -60.0027 -60.0011 59.9958 -180.0034 179.9966 -60.0065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 90 A 87 A 87 138 90 14 13 78.7762214576 12 12 12 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 -0.0045895386 0.000000 1.091521 0.000000 1.091519 1.890574 0.000000 1.923360 2.211531 2.211441 0.000000 2.474901 3.099862 2.483928 1.097119 0.000000 2.474900 2.484046 2.483963 1.097115 1.818809 0.000000 2.474996 2.484170 3.099848 1.097116 1.818814 1.818824 0.000000 1.091519 1.890539 1.890588 2.211527 2.484090 3.099855 2.484108 0.000000 1.923361 2.211526 2.211446 3.846721 4.294764 4.294765 4.294957 2.211526 0.000000 2.474905 2.484044 2.483973 4.294769 4.837066 4.482093 4.837271 3.099858 1.097115 0.000000 2.474912 3.099865 2.483943 4.294776 4.482097 4.837072 4.837272 2.484101 1.097119 1.818805 0.000000 2.474992 2.484161 3.099849 4.294952 4.837257 4.837263 4.482511 2.484103 1.097116 1.818823 1.818812 0.000000 C3H9(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 36.0321 AuxInfo=1/0/N:1;4;9;2;3;5;6;7;8;10;11;12/rA:12nC0H0H0C0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;/rC:0,-.0001,0;0,-.3203,-1.0435;0,1.0637,.2444;-1.9234,0,0;-2.241,.3082,1.0039;-2.241,.7154,-.7688;-2.2413,-1.0234,-.2351;0,-.7437,.799;1.9234,0,0;2.241,.7154,-.7688;2.2411,.3082,1.0039;2.2413,-1.0234,-.2351; 49.2085030 4.0661271 4.0661213 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= 90 90 90 90 90 MxSgAt= 12 MxSgA2= 12. 1 open 1 1 1 -119.457415407412 -119.457415407 1 0.7737 1.178037723462e+02 -4.323829938800e+02 1.163501742074e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2118150664 LenY= 2118142123 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. 0.7737 Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111 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. 3556 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=36604396. 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= 3828 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 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.09D-15 2.56D-09 XBig12= 6.77D+01 5.66D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.09D-15 2.56D-09 XBig12= 3.69D+00 6.61D-01. 36 vectors produced by pass 2 Test12= 5.09D-15 2.56D-09 XBig12= 9.37D-02 8.68D-02. 36 vectors produced by pass 3 Test12= 5.09D-15 2.56D-09 XBig12= 1.30D-03 1.13D-02. 36 vectors produced by pass 4 Test12= 5.09D-15 2.56D-09 XBig12= 1.07D-05 1.24D-03. 36 vectors produced by pass 5 Test12= 5.09D-15 2.56D-09 XBig12= 8.62D-08 8.34D-05. 31 vectors produced by pass 6 Test12= 5.09D-15 2.56D-09 XBig12= 4.94D-10 5.92D-06. 12 vectors produced by pass 7 Test12= 5.09D-15 2.56D-09 XBig12= 1.84D-12 2.69D-07. 3 vectors produced by pass 8 Test12= 5.09D-15 2.56D-09 XBig12= 5.12D-15 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 262 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 49.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.877 0.000 34.614 0.000 -0.002 34.614 65.512 0.000 35.875 0.000 -0.000 35.874 1 2 3 4 5 6 7 8 9 10 11 12 C H H C H H H H C H H H 13 1 1 13 1 1 1 1 13 1 1 1 0.05903 0.02158 0.02159 0.37824 -0.00570 -0.00570 -0.00570 0.02158 0.37824 -0.00570 -0.00570 -0.00570 66.35703 96.44858 96.48270 425.21071 -25.47847 -25.47032 -25.47193 96.44766 425.21659 -25.47015 -25.47803 -25.47209 23.67784 34.41525 34.42743 151.72575 -9.09135 -9.08844 -9.08902 34.41492 151.72785 -9.08838 -9.09119 -9.08908 22.13432 32.17178 32.18316 141.83502 -8.49870 -8.49598 -8.49652 32.17148 141.83699 -8.49593 -8.49856 -8.49657 1 2 3 4 5 6 7 8 9 10 11 12 -0.145903 0.011066 0.011068 0.589091 0.002686 0.002686 0.002694 0.011066 0.589092 0.002687 0.002687 0.002693 0.072951 -0.005116 -0.005986 -0.294543 -0.031689 -0.003978 0.031635 -0.005495 -0.294544 -0.003978 -0.031689 0.031636 0.072952 -0.005950 -0.005082 -0.294548 0.029002 0.001292 -0.034329 -0.005571 -0.294548 0.001292 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