Gaussian 16 GINC-LOCALHOST KWY TitleCard Required ES64L-G16RevC.01 21-Mar-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 19 19 (5D, 7F) def2SVP UM062X def2SVP FTS #pguess=read opt=(calcfc,ts,noeigen,maxstep=10,gdiis,addred,recalc=25) freq scrf=(smd,solvent=n-pentane) nosymm def2svp scf=xqc um062x 186.9797 0 1 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;19;2;3;5;6;7;10;12;14;15;16/rA:19nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0Cl0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:2.613,-.3881,-.0196;3.3412,.4952,.3762;3.0197,-1.3481,-.8695;4.3734,-1.2666,-1.2826;4.5408,-2.108,-1.9633;4.5663,-.3169,-1.801;5.0519,-1.3365,-.4207;1.2137,-.5276,.3477;.3674,.5039,.8578;-.4089,.2103,1.5755;-.5898,-.0314,-.6515;-.2251,.6251,-1.4471;.2279,-1.3106,-.4697;-.3197,-2.0886,.0827;.642,-1.7384,-1.3922;.7571,1.5169,1.0122;-1.9932,.0572,-.4535;-2.7767,1.5751,-.6889;-2.779,-1.0086,.648; /home/kwy/g16/g16 Output=/home/kwy/Working/PTSSI/Diradical_ring_opening_TS2.log mem=110GB chk=Diradical_ring_opening_TS2.chk #p guess=read opt=(calcfc,ts,noeigen,maxstep=10,gdiis,addred,recalc=25 1/5=1,8=10,10=4,11=1,18=120,19=11,26=3,38=1,71=25/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=152,74=-55,116=2,140=1/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=152/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=10,10=4,11=1,18=20,19=11,26=3,71=25/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=2,72=152,74=-55,116=2,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=152/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=10,11=1,18=20,19=11,26=3,71=25/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 16 16 12 1 1 1 12 12 1 12 1 12 1 1 1 12 35 35 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 34.9688527 34.9688527 0 0 0 0 1 1 1 0 0 1 0 1 0 1 1 1 0 3 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/kwy/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 4 4 8 8 9 9 9 11 11 11 13 13 17 17 2 3 8 4 5 6 7 9 13 10 11 16 12 13 17 14 15 18 19 1.2113 1.3451 1.4535 1.4176 1.0951 1.099 1.0992 1.4284 1.501 1.0972 1.8657 1.0963 1.0941 1.529 1.4201 1.1002 1.0979 1.7243 1.7224 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 8 10 10 11 9 9 9 12 12 13 8 8 8 11 11 14 11 11 18 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 3 8 8 4 5 6 7 6 7 7 9 13 13 10 11 16 11 16 16 12 13 17 13 17 17 11 14 15 14 15 15 18 19 19 123.0379 124.4829 112.4756 115.5812 106.4391 110.7802 110.9354 110.1095 110.1286 108.4479 126.2537 123.0045 100.4895 117.3544 78.9227 120.4582 95.1288 113.9938 124.1604 104.1861 82.5015 112.1027 114.2211 113.1605 124.3456 88.8315 114.981 114.4026 112.6524 115.3271 109.5129 119.0112 120.096 115.1313 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 8 2 2 3 3 1 1 1 1 1 1 13 13 13 1 1 1 9 9 9 8 8 8 10 10 10 16 16 16 9 9 9 12 12 12 17 17 17 9 9 12 12 13 13 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 8 8 8 8 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 4 4 9 13 9 13 5 6 7 10 11 16 10 11 16 11 14 15 11 14 15 12 13 17 12 13 17 12 13 17 8 14 15 8 14 15 8 14 15 18 19 18 19 18 19 0.0403 179.3721 20.6626 158.8659 -158.6578 -20.4545 -179.9224 -60.2278 60.2734 -146.9591 122.9679 -0.306 67.6821 -22.3909 -145.6647 -119.7214 125.7294 -2.2958 27.1449 -87.4044 144.5704 -91.4058 21.7692 145.8755 151.6883 -95.1367 28.9696 28.0254 141.2004 -94.6933 -20.2698 96.4228 -136.8545 81.9601 -161.3474 -34.6247 -131.9676 -15.2751 111.4476 83.5139 -68.4578 -33.9653 174.063 179.6512 27.6794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. Berny optimization. saddle point Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.09907 0.00353 0.00428 0.00807 0.00920 0.01164 0.01516 0.02012 0.02387 0.02723 0.03190 0.03516 0.04035 0.04235 0.05170 0.05502 0.06220 0.06708 0.06823 0.07315 0.08204 0.08420 0.08648 0.12180 0.13270 0.15756 0.17370 0.18945 0.19016 0.21023 0.21388 0.24071 0.26136 0.26910 0.27643 0.28822 0.29722 0.32682 0.34495 0.34661 0.34819 0.34846 0.35086 0.35761 0.35891 0.36012 0.39830 0.41751 0.42510 0.50494 0.89836 R11 D13 R15 D10 R8 1 -0.71998 0.24966 0.21976 0.20880 0.20175 A17 A13 A21 D45 D38 1 2 0.00018872 0.00000003 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.28850 2.54185 2.74844 2.67908 2.06943 2.07704 2.07687 2.69725 2.84085 2.07290 3.52729 2.07277 2.06741 2.88869 2.68284 2.07945 2.07399 3.25765 3.25515 2.14758 2.17566 1.95990 2.01705 1.85805 1.93501 1.93387 1.92206 1.92241 1.89264 2.13849 2.20726 1.75352 2.05317 1.37859 2.09021 1.66250 1.99457 2.16814 1.81603 1.44009 1.95879 1.99407 1.97479 2.16984 1.55052 2.00288 2.00673 1.96546 2.00992 1.90909 2.07831 2.09659 2.00968 0.01928 -3.11271 0.30853 2.71135 -2.84285 -0.44002 3.12358 -1.06913 1.03333 -2.53988 2.16910 0.01739 1.18491 -0.38929 -2.54100 -2.05373 2.23165 -0.00532 0.47237 -1.52544 2.52078 -1.59673 0.37921 2.54517 2.64140 -1.66584 0.50011 0.47382 2.44977 -1.66746 -0.35232 1.67996 -2.39784 1.42938 -2.82152 -0.61613 -2.30459 -0.27231 1.93307 1.46256 -1.19439 -0.58619 3.04004 -3.14106 0.48517 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00003 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00004 -0.00004 0.00003 -0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00003 0.00005 0.00003 0.00012 0.00001 0.00011 0.00034 0.00035 0.00035 0.00010 0.00012 0.00009 0.00003 0.00005 0.00002 -0.00012 -0.00017 -0.00016 -0.00006 -0.00010 -0.00009 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 0.00005 0.00009 0.00009 0.00006 0.00010 0.00010 0.00004 0.00009 0.00009 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00005 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00004 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00004 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00006 -0.00009 0.00002 -0.00007 0.00005 -0.00005 0.00010 0.00010 0.00010 -0.00003 -0.00004 -0.00004 0.00005 0.00004 0.00004 0.00004 0.00002 0.00002 -0.00005 -0.00007 -0.00008 -0.00005 -0.00004 -0.00005 -0.00007 -0.00005 -0.00007 -0.00008 -0.00006 -0.00007 0.00004 0.00007 0.00007 0.00008 0.00012 0.00012 0.00006 0.00010 0.00010 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00004 -0.00001 0.00004 0.00003 0.00001 -0.00004 -0.00000 -0.00000 0.00003 0.00004 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00007 -0.00007 0.00004 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00005 0.00005 0.00006 0.00006 0.00044 0.00045 0.00045 0.00007 0.00008 0.00005 0.00008 0.00009 0.00006 -0.00008 -0.00015 -0.00014 -0.00011 -0.00017 -0.00017 -0.00011 -0.00009 -0.00010 -0.00013 -0.00012 -0.00013 -0.00015 -0.00013 -0.00014 0.00008 0.00017 0.00017 0.00014 0.00022 0.00022 0.00010 0.00019 0.00019 0.00002 0.00004 -0.00001 0.00001 0.00002 0.00003 2.28850 2.54184 2.74844 2.67908 2.06943 2.07704 2.07687 2.69725 2.84085 2.07290 3.52730 2.07277 2.06741 2.88870 2.68284 2.07945 2.07399 3.25765 3.25515 2.14758 2.17564 1.95992 2.01704 1.85805 1.93502 1.93387 1.92207 1.92240 1.89264 2.13845 2.20725 1.75356 2.05319 1.37860 2.09017 1.66250 1.99457 2.16817 1.81607 1.44011 1.95876 1.99408 1.97478 2.16982 1.55052 2.00295 2.00666 1.96551 2.00988 1.90909 2.07831 2.09659 2.00968 0.01925 -3.11275 0.30858 2.71140 -2.84278 -0.43996 3.12402 -1.06868 1.03377 -2.53981 2.16917 0.01744 1.18500 -0.38921 -2.54094 -2.05381 2.23151 -0.00546 0.47226 -1.52561 2.52061 -1.59684 0.37913 2.54507 2.64126 -1.66596 0.49998 0.47367 2.44964 -1.66761 -0.35224 1.68013 -2.39767 1.42952 -2.82130 -0.61591 -2.30449 -0.27212 1.93326 1.46258 -1.19436 -0.58620 3.04005 -3.14104 0.48521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000892 0.000189 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.131231e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 4 4 8 8 9 9 9 11 11 11 13 13 17 17 2 3 8 4 5 6 7 9 13 10 11 16 12 13 17 14 15 18 19 1.211 1.3451 1.4544 1.4177 1.0951 1.0991 1.099 1.4273 1.5033 1.0969 1.8666 1.0969 1.094 1.5286 1.4197 1.1004 1.0975 1.7239 1.7226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 8 10 10 11 9 9 9 12 12 13 8 8 8 11 11 14 11 11 18 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 3 8 8 4 5 6 7 6 7 7 9 13 13 10 11 16 11 16 16 12 13 17 13 17 17 11 14 15 14 15 15 18 19 19 123.0473 124.6561 112.2941 115.5682 106.4586 110.8682 110.8027 110.1257 110.146 108.4405 122.5265 126.4665 100.4693 117.6377 78.9874 119.7603 95.2543 114.2805 124.2255 104.0506 82.5111 112.2305 114.2517 113.147 124.3226 88.8381 114.7564 114.9773 112.6128 115.16 109.3828 119.0785 120.1257 115.1464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 8 2 2 3 3 1 1 1 1 1 1 13 13 13 1 1 1 9 9 9 8 8 8 10 10 10 16 16 16 9 9 9 12 12 12 17 17 17 9 9 12 12 13 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 8 8 8 8 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 4 4 9 13 9 13 5 6 7 10 11 16 10 11 16 11 14 15 11 14 15 12 13 17 12 13 17 12 13 17 8 14 15 8 14 15 8 14 15 18 19 18 19 18 1.1049 -178.345 17.6774 155.3489 -162.883 -25.2115 178.9681 -61.2569 59.2052 -145.5247 124.28 0.9964 67.8906 -22.3047 -145.5884 -117.6698 127.8644 -0.3046 27.0646 -87.4012 144.4298 -91.4861 21.7274 145.8275 151.3409 -95.4457 28.6545 27.1478 140.3613 -95.5386 -20.1865 96.2548 -137.386 81.8976 -161.6611 -35.3018 -132.0435 -15.6023 110.757 83.7986 -68.4338 -33.5862 174.1815 -179.9694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Matrix inversion n-Pentane 1.837100 1.842806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.9797 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;19;2;3;5;6;7;10;12;14;15;16/rA:19nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0Cl0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:2.6131,-.3881,-.0196;3.3412,.4952,.3762;3.0197,-1.3481,-.8695;4.3734,-1.2666,-1.2826;4.5408,-2.108,-1.9633;4.5663,-.3169,-1.801;5.0519,-1.3365,-.4207;1.2137,-.5276,.3477;.3674,.5039,.8578;-.4089,.2103,1.5755;-.5898,-.0315,-.6515;-.2252,.6251,-1.4471;.2279,-1.3105,-.4697;-.3197,-2.0886,.0827;.642,-1.7383,-1.3922;.7572,1.5169,1.0122;-1.9932,.0572,-.4535;-2.7767,1.5751,-.6889;-2.779,-1.0086,.648; 0.000000 1.211297 0.000000 1.345066 2.247885 0.000000 2.337838 2.630769 1.417612 0.000000 3.232952 3.699841 2.021770 1.095107 0.000000 2.644573 2.626937 2.079188 1.099038 1.798542 0.000000 2.647316 2.629958 2.081204 1.099195 1.798880 1.783444 0.000000 1.453482 2.360807 2.327356 3.631468 4.348355 3.987690 3.997091 0.000000 2.570720 3.012590 3.667195 4.874807 5.674328 5.037274 5.192916 1.428433 0.000000 3.469077 3.947490 4.490189 5.763642 6.511285 6.035839 6.016432 2.164395 1.097209 0.000000 3.284001 4.097122 3.848316 5.153310 5.688225 5.290400 5.795270 2.120638 1.865679 2.247358 0.000000 3.334635 4.007537 3.841401 4.975138 5.518234 4.896025 5.722669 2.573000 2.382897 3.056409 1.094062 0.000000 2.596581 3.697162 2.820513 4.224598 4.633330 4.645567 4.824300 1.500974 2.252557 2.627046 1.528981 2.215246 0.000000 3.391593 4.490487 3.550567 4.956224 5.273604 5.528126 5.447282 2.204123 2.791780 2.742517 2.200900 3.116655 1.100196 0.000000 2.755362 3.924516 2.465568 3.762661 3.957751 4.193804 4.533504 2.195430 3.188326 3.702493 2.231442 2.518124 1.097884 1.795186 0.000000 2.852753 2.850570 4.107097 5.107931 6.025732 5.078097 5.351636 2.197714 1.096306 1.839572 2.641898 2.794350 3.235842 3.875985 4.048572 0.000000 4.647990 5.416265 5.222738 6.555349 7.047043 6.706929 7.181690 3.356751 2.736987 2.578748 1.420063 2.106102 2.608510 2.773571 3.324050 3.441385 0.000000 5.775052 6.303102 6.494281 7.716904 8.290654 7.663960 8.356791 4.628031 3.663953 3.549107 2.713822 2.826230 4.171631 4.478266 4.812561 3.922365 1.724296 0.000000 5.468583 6.308181 6.003635 7.412862 7.849072 7.773709 7.910338 4.032796 3.497408 2.822014 2.726979 3.685206 3.222163 2.744902 4.049466 4.360693 1.722434 2.909062 0.000000 1.8840804 0.3505644 0.3282119 -10.66307 -10.60626 -10.60341 -10.59351 -10.57749 -10.57369 -9.83369 -9.82720 -7.56018 -7.55506 -7.55378 -7.55360 -7.54840 -7.54709 -1.21422 -1.11275 -1.02998 -0.96008 -0.93896 -0.83591 -0.80218 -0.76675 -0.70170 -0.64068 -0.62767 -0.59120 -0.57252 -0.55775 -0.55066 -0.53479 -0.51565 -0.49326 -0.47548 -0.46094 -0.45112 -0.44300 -0.44057 -0.42289 -0.40697 -0.40374 -0.38133 -0.37830 -0.36095 -0.34339 -0.25107 -0.05896 0.06564 0.08908 0.09565 0.11639 0.12464 0.12934 0.14309 0.15072 0.16927 0.18005 0.18775 0.19061 0.20303 0.23551 0.26905 0.28326 0.30941 0.33458 0.35633 0.39261 0.40965 0.45688 0.46805 0.47917 0.49668 0.49820 0.52207 0.52910 0.53745 0.55466 0.55564 0.57805 0.59609 0.60673 0.61851 0.65495 0.67676 0.68304 0.69077 0.69664 0.70205 0.70490 0.70947 0.71454 0.71865 0.72661 0.73429 0.74126 0.74777 0.76343 0.76798 0.79050 0.80941 0.81365 0.82074 0.83600 0.84174 0.85157 0.85855 0.87920 0.89415 0.90300 0.91034 0.93383 0.95270 0.97944 1.01900 1.04432 1.08900 1.09653 1.11454 1.12180 1.16054 1.19158 1.21237 1.22794 1.25162 1.30712 1.32164 1.34265 1.37444 1.42235 1.43265 1.48571 1.49039 1.50081 1.56024 1.56914 1.59372 1.62308 1.66483 1.68494 1.69567 1.73835 1.75122 1.75701 1.77841 1.80366 1.82220 1.84052 1.84473 1.84889 1.88203 1.89692 1.91013 1.91834 1.94439 1.96079 1.98748 2.00729 2.01996 2.03341 2.06984 2.10625 2.12418 2.13341 2.17521 2.19893 2.24126 2.28704 2.30475 2.34242 2.34983 2.39475 2.40961 2.45667 2.48827 2.52933 2.60736 2.62100 2.66937 2.68334 2.70658 2.72958 2.76263 2.79916 2.81646 2.84597 2.86140 2.95703 2.95945 2.98131 3.02328 3.03990 3.09772 3.13312 3.26669 3.29007 3.49877 3.68993 3.71540 -102.66316 -102.65632 -19.67040 -19.61295 -10.67505 -10.65673 -10.60840 -10.60340 -10.59112 -10.58204 -10.57305 -9.83344 -9.82695 -7.56053 -7.55419 -7.55346 -7.55268 -7.54690 -7.54606 -1.21663 -1.11836 -1.02140 -0.96599 -0.93447 -0.83960 -0.80045 -0.76494 -0.70561 -0.63609 -0.62938 -0.59285 -0.57407 -0.55940 -0.55281 -0.53134 -0.51337 -0.48656 -0.47701 -0.46117 -0.45357 -0.44768 -0.44280 -0.42406 -0.40626 -0.39272 -0.38041 -0.37497 -0.37398 -0.34804 -0.25149 -0.06010 0.07917 0.08660 0.10095 0.11049 0.12341 0.13127 0.14294 0.15162 0.16912 0.18083 0.18850 0.19036 0.20279 0.23395 0.26653 0.27964 0.30847 0.33398 0.35549 0.40017 0.40462 0.45773 0.46667 0.47727 0.49666 0.50364 0.51800 0.52664 0.54055 0.55117 0.57064 0.58513 0.59735 0.60539 0.61777 0.65390 0.67854 0.68638 0.69038 0.69513 0.70053 0.70698 0.70894 0.71572 0.71918 0.72878 0.73540 0.74159 0.74712 0.76241 0.76687 0.79171 0.80414 0.81281 0.82157 0.83776 0.84069 0.85215 0.85947 0.87963 0.89427 0.90087 0.91054 0.93620 0.95096 0.97968 1.02158 1.04345 1.08879 1.09593 1.11435 1.12178 1.16090 1.18394 1.21475 1.22728 1.24996 1.30745 1.31812 1.34207 1.37457 1.42126 1.43585 1.48311 1.49124 1.50206 1.55421 1.56909 1.59434 1.62058 1.66264 1.67791 1.69079 1.73806 1.75015 1.75627 1.77768 1.81123 1.82149 1.83932 1.84171 1.84777 1.88273 1.89748 1.91372 1.92265 1.94769 1.96349 1.99336 2.01394 2.02131 2.03442 2.07071 2.10446 2.12700 2.14256 2.16950 2.19788 2.23648 2.28667 2.30102 2.34469 2.35298 2.39627 2.40730 2.45253 2.48411 2.52491 2.59825 2.61469 2.66849 2.68335 2.70258 2.72169 2.75812 2.78857 2.81425 2.84514 2.86606 2.95255 2.95891 2.97773 3.02147 3.03632 3.09660 3.12689 3.26139 3.28308 3.49590 3.68310 3.71168 0.0860 -1.2350 -1.2719 1.7750 -81.4088 -76.7783 -75.3784 -5.5992 -7.6974 0.2597 -3.5536 1.0769 2.4768 -5.5992 -7.6974 0.2597 11.6699 49.8101 41.0405 -7.3838 -15.0478 -11.4154 0.2239 14.6223 13.6576 4.1352 -2980.3778 -574.6865 -330.8133 101.6735 -24.3788 235.8602 -12.1707 91.7548 -9.6917 -596.7953 -546.8513 -145.7886 6.1231 26.3104 73.5850 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.9797 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;19;2;3;5;6;7;10;12;14;15;16/rA:19nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0Cl0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:2.5988,-.3836,-.0684;3.2881,.5331,.3203;3.057,-1.3526,-.881;4.4236,-1.2511,-1.2442;4.6397,-2.1138,-1.8832;4.615,-.3175,-1.7917;5.0667,-1.2696,-.3531;1.2024,-.5778,.2891;.3962,.4682,.8306;-.3643,.1927,1.5716;-.6201,-.0339,-.6523;-.2645,.6221,-1.4524;.1733,-1.3323,-.5057;-.3739,-2.1008,.0608;.5391,-1.7643,-1.4459;.8254,1.4673,.9748;-2.0145,.0837,-.4125;-2.774,1.6171,-.6205;-2.7917,-.9727,.7042; 0.000000 1.211024 0.000000 1.345087 2.247766 0.000000 2.337772 2.630708 1.417710 0.000000 3.233044 3.699800 2.022095 1.095096 0.000000 2.653200 2.635306 2.080414 1.099123 1.798781 0.000000 2.637524 2.620468 2.079544 1.099032 1.798928 1.783298 0.000000 1.454411 2.363270 2.325695 3.630492 4.346628 4.005396 3.977876 0.000000 2.526849 2.937225 3.650276 4.845696 5.660273 5.029124 5.121921 1.427325 0.000000 3.435312 3.875729 4.484234 5.739107 6.503512 6.030378 5.944585 2.166351 1.096929 0.000000 3.290049 4.067054 3.913066 5.222184 5.788515 5.365172 5.827163 2.122135 1.866561 2.249957 0.000000 3.335481 3.971259 3.906148 5.052828 5.632254 4.980745 5.762689 2.573748 2.381698 3.055912 1.094025 0.000000 2.640887 3.723410 2.908112 4.314814 4.738956 4.734214 4.896183 1.503313 2.253219 2.632384 1.528630 2.215272 0.000000 3.435416 4.518256 3.635629 5.043924 5.377342 5.612582 5.519226 2.203699 2.790193 2.746372 2.200256 3.116996 1.100398 0.000000 2.836574 3.994276 2.613106 3.923482 4.138679 4.338877 4.683796 2.204052 3.191689 3.708248 2.228847 2.518033 1.097509 1.793604 0.000000 2.767468 2.713986 4.046678 5.026020 5.961653 5.019989 5.219414 2.189653 1.096862 1.842787 2.643905 2.791676 3.233317 3.873549 4.047783 0.000000 4.649592 5.371736 5.291655 6.627386 7.160293 6.783284 7.209519 3.358257 2.739476 2.582929 1.419698 2.105593 2.607601 2.772565 3.317113 3.450175 0.000000 5.759739 6.229642 6.548836 7.773148 8.395094 7.727362 8.359481 4.632140 3.671001 3.555376 2.714068 2.824830 4.171147 4.477431 4.805381 3.939921 1.723872 0.000000 5.477361 6.275249 6.071624 7.478977 7.951302 7.843387 7.934756 4.035025 3.500758 2.828963 2.727182 3.685263 3.222455 2.744502 4.042755 4.371525 1.722552 2.909047 0.000000 1.9040292 0.3490264 0.3252879 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= 212 212 212 212 212 MxSgAt= 19 MxSgA2= 19. 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. 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= 212 212 212 212 212 MxSgAt= 19 MxSgA2= 19. 1 0.7028 Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 1.8371, EpsInf= 1.8428) 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. 5677 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=437061774. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 54 vectors produced by pass 0 Test12= 2.53D-14 1.67D-09 XBig12= 3.10D-01 1.48D-01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.53D-14 1.67D-09 XBig12= 8.63D-02 9.05D-02. 54 vectors produced by pass 2 Test12= 2.53D-14 1.67D-09 XBig12= 5.60D-03 2.81D-02. 54 vectors produced by pass 3 Test12= 2.53D-14 1.67D-09 XBig12= 1.49D-04 2.27D-03. 54 vectors produced by pass 4 Test12= 2.53D-14 1.67D-09 XBig12= 2.26D-06 1.55D-04. 54 vectors produced by pass 5 Test12= 2.53D-14 1.67D-09 XBig12= 2.27D-08 1.67D-05. 53 vectors produced by pass 6 Test12= 2.53D-14 1.67D-09 XBig12= 1.80D-10 1.27D-06. 31 vectors produced by pass 7 Test12= 2.53D-14 1.67D-09 XBig12= 9.81D-13 6.40D-08. 3 vectors produced by pass 8 Test12= 2.53D-14 1.67D-09 XBig12= 5.35D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 5.35D-16 Solved reduced A of dimension 411 with 60 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 176.239 -4.861 121.603 8.919 -1.002 101.954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C O O C H H H C C H C H C H H H C Cl Cl 13 17 17 13 1 1 1 13 13 1 13 1 13 1 1 1 13 35 35 0.04055 -0.04081 -0.00064 0.00140 0.00000 -0.00089 -0.00073 -0.13997 0.12778 -0.01945 -0.12861 0.00651 0.04320 -0.01177 -0.00626 -0.00386 0.20066 0.01951 0.01942 22.79531 12.36991 0.19262 0.78738 0.00356 -1.99021 -1.63796 -78.67875 71.82298 -43.46271 -72.29085 14.55023 24.27986 -26.30754 -13.99474 -8.63285 112.79266 4.27809 4.25641 8.13393 4.41389 0.06873 0.28096 0.00127 -0.71015 -0.58447 -28.07453 25.62822 -15.50858 -25.79517 5.19188 8.66366 -9.38718 -4.99367 -3.08042 40.24723 1.52653 1.51879 7.60370 4.12616 0.06425 0.26264 0.00119 -0.66386 -0.54636 -26.24441 23.95757 -14.49760 -24.11363 4.85343 8.09889 -8.77525 -4.66814 -2.87961 37.62358 1.42702 1.41979 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 -0.021050 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0.7229 -0.6527 -0.2266 -0.0189 -0.0039 0.0228 -2.533 -0.522 3.056 -0.904 -0.186 1.09 -0.845 -0.174 1.019 13 C 13 0.7367 0.6617 0.1396 -0.2149 0.0334 0.9761 -0.6412 0.749 -0.1668 -0.0143 0.0031 0.0112 -7.632 1.639 5.993 -2.723 0.585 2.139 -2.546 0.547 1.999 14 H 1 0.3826 0.582 0.7176 -0.0327 0.7847 -0.619 0.9233 -0.2133 -0.3193 -0.0113 0.0036 0.0077 -6.01 1.92 4.09 -2.145 0.685 1.46 -2.005 0.64 1.364 15 H 1 0.713 -0.4276 -0.5557 0.4494 -0.3297 0.8303 0.5382 0.8417 0.0429 -0.0186 0.0014 0.0172 -9.926 0.774 9.152 -3.542 0.276 3.266 -3.311 0.258 3.053 16 H 1 0.9297 -0.086 -0.3582 -0.083 0.8985 -0.4311 0.3589 0.4305 0.8282 -0.3963 -0.3604 0.7567 -53.174 -48.362 101.537 -18.974 -17.257 36.231 -17.737 -16.132 33.869 17 C 13 -0.5384 0.7937 -0.2832 0.7773 0.3378 -0.5307 0.3256 0.5059 0.7988 -0.3963 -0.184 0.5803 -20.74 -9.629 30.369 -7.401 -3.436 10.836 -6.918 -3.212 10.13 18 Cl 35 3.38193990e-02 -4.85898203e-01 -5.00417591e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 8 8 6 1 1 1 6 6 1 6 1 6 1 1 1 6 17 17 -0.000333363 0.008237452 0.002885970 0.001413683 -0.000133259 0.000002816 0.000127413 -0.000478150 0.000669965 0.000312230 -0.000102519 0.000391421 -0.000038923 -0.000037198 0.000060848 0.000046850 0.000048155 0.000015331 -0.000216775 0.000030268 -0.000024997 0.000157309 -0.008461840 -0.003843182 0.002178872 0.000726134 -0.001512827 0.000581680 -0.000272359 0.000070930 0.000611061 0.000232067 0.000709928 -0.000032107 0.000083248 0.000021088 -0.003464317 -0.000221193 0.000347344 -0.000384354 -0.000153612 -0.000064126 -0.000927307 0.000179085 0.000422612 0.000569318 0.000285956 -0.000102072 -0.000597045 0.000147841 -0.000139497 0.000023889 -0.000055112 0.000035998 -0.000028115 -0.000054964 0.000052454 0.008461840 0.001820389 (Enter /home/kwy/g16/l716.exe) 0.6933 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.6913 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.6913 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 1 1 -1341.47218003103 -1341.47218071211 -0.000000681079 -1341.47218074784 -0.000000035724 -1341.47218074881 -0.000000000974 -1341.47218074985 -0.000000001042 -1341.47218074989 -0.000000000039 -1341.47218074992 -0.000000000024 -1341.47218074992 -0.000000000001 -1341.47218074992 -0.000000000006 -1341.47218074992 0.000000000004 -1341.47218074992 -0.000000000005 -1341.47218075 11 0.6913 1.336121290558e+03 -4.708365069571e+03 1.261156276288e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763853677 LenY= 14763807867 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.6913 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 177.550 -6.110 122.629 7.047 -1.078 100.962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C O O C H H H C C H C H C H H H C Cl Cl 13 17 17 13 1 1 1 13 13 1 13 1 13 1 1 1 13 35 35 0.03939 -0.03915 -0.00177 0.00146 0.00001 -0.00089 -0.00079 -0.13965 0.12534 -0.01930 -0.12857 0.00649 0.04265 -0.01153 -0.00613 -0.00383 0.19787 0.01924 0.01918 22.14241 11.86635 0.53509 0.81860 0.01312 -1.98051 -1.75503 -78.49635 70.45078 -43.12878 -72.26583 14.49568 23.97129 -25.76802 -13.70120 -8.56948 111.22382 4.21755 4.20508 7.90096 4.23421 0.19093 0.29210 0.00468 -0.70670 -0.62624 -28.00945 25.13859 -15.38942 -25.78624 5.17242 8.55355 -9.19467 -4.88893 -3.05780 39.68742 1.50493 1.50048 7.38591 3.95819 0.17849 0.27306 0.00438 -0.66063 -0.58542 -26.18356 23.49985 -14.38621 -24.10528 4.83524 7.99596 -8.59529 -4.57023 -2.85847 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/home/kwy/g16/l716.exe) PT2470.100S 2024-03-21T11:58:53.000 -10.66305 -10.60629 -10.60280 -10.59163 -10.57723 -10.57634 -9.83365 -9.82718 -7.56014 -7.55500 -7.55377 -7.55356 -7.54838 -7.54708 -1.21365 -1.11314 -1.02991 -0.95990 -0.93893 -0.83567 -0.80200 -0.76732 -0.70075 -0.64073 -0.62712 -0.59083 -0.57226 -0.55730 -0.55083 -0.53508 -0.51508 -0.49335 -0.47524 -0.46193 -0.45074 -0.44356 -0.43813 -0.42276 -0.40697 -0.40374 -0.38133 -0.37849 -0.36068 -0.34532 -0.25060 -0.05915 0.06596 0.08861 0.09583 0.11710 0.12444 0.12925 0.14188 0.15166 0.17037 0.18095 0.18839 0.19088 0.19996 0.23500 0.26996 0.28299 0.30932 0.33536 0.36135 0.39235 0.40240 0.45742 0.46875 0.47958 0.49684 0.49961 0.52302 0.52921 0.53721 0.55399 0.55711 0.57876 0.59829 0.60777 0.61757 0.65303 0.67491 0.68264 0.69091 0.69633 0.70206 0.70522 0.71018 0.71417 0.71922 0.72597 0.73391 0.74259 0.74879 0.76351 0.76782 0.78974 0.80761 0.81006 0.81980 0.83607 0.84092 0.85226 0.85973 0.87920 0.89353 0.90349 0.90883 0.93302 0.95242 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1.91260 1.92406 1.94815 1.96309 1.99262 2.01397 2.02657 2.03703 2.06589 2.10547 2.12311 2.14532 2.16971 2.19768 2.23627 2.28613 2.29688 2.34538 2.35208 2.39996 2.40707 2.45226 2.48345 2.52125 2.59527 2.61428 2.66787 2.68314 2.70246 2.72298 2.75957 2.78593 2.81321 2.84537 2.87164 2.95205 2.95898 2.97956 3.02062 3.03588 3.09605 3.12586 3.25890 3.28350 3.49691 3.68339 3.71249 5.32699123e-02 -5.16735718e-01 -4.81179859e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1354 -1.3134 -1.2230 1.7998 -80.7380 -77.0227 -75.3354 -5.4141 -7.0033 0.2085 -3.0393 0.6760 2.3633 -5.4141 -7.0033 0.2085 18.2880 47.3641 39.1452 -7.8606 -15.5949 -10.1989 0.3602 13.9953 12.9100 3.8781 -2973.8713 -581.2532 -322.1683 108.3022 -0.3572 242.1417 -13.2966 111.4671 -11.5640 -603.6449 -549.4153 -146.2032 5.5874 32.8422 77.4498 0 -1341.4721807 0.691279 0. 0.071531 8.117E-9 2.993E-6 -2.2596227,0.5025644,1.7570583,-4.0252186,-5.2067879,0.1550397 C01 [X(C7H8Cl2O2)] 0.0532699 -0.5167357 -0.4811799 0.|0.|0.|0.|0.|0. -0.000001317 0.000001595 -0.000001863 -0.000001633 0.000001423 0.000003127 0.000005208 0.000002034 0.000002070 0.000001100 0.000005091 0.000000875 0.000002586 0.000006054 -0.000000581 0.000001068 0.000006039 0.000003516 0.000000864 0.000003144 0.000001714 -0.000001415 -0.000002582 0.000005752 -0.000002225 -0.000000982 -0.000003065 -0.000002673 -0.000003132 -0.000000263 0.000004464 0.000000935 -0.000000717 -0.000003723 -0.000000275 -0.000001538 -0.000004249 -0.000004249 -0.000000072 0.000000937 -0.000003786 -0.000005984 0.000003900 0.000004382 -0.000001570 -0.000000535 -0.000002678 0.000001531 -0.000000317 -0.000004675 0.000000300 -0.000001883 -0.000003517 0.000000081 -0.000000159 -0.000004820 -0.000003315 186.9797 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;19;2;3;5;6;7;10;12;14;15;16/rA:19nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0Cl0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:2.5988,-.3836,-.0684;3.288,.5331,.3203;3.057,-1.3526,-.881;4.4236,-1.2511,-1.2442;4.6397,-2.1138,-1.8832;4.615,-.3175,-1.7917;5.0667,-1.2696,-.3531;1.2024,-.5778,.2891;.3962,.4682,.8306;-.3643,.1927,1.5716;-.6201,-.0339,-.6523;-.2645,.6221,-1.4524;.1733,-1.3323,-.5057;-.3739,-2.1008,.0608;.5391,-1.7643,-1.4459;.8254,1.4673,.9748;-2.0145,.0837,-.4125;-2.774,1.6171,-.6205;-2.7917,-.9727,.7042; Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevC.01 UM062X def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.9797 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;19;2;3;5;6;7;10;12;14;15;16/rA:19nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0Cl0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:2.5988,-.3836,-.0684;3.2881,.5331,.3203;3.057,-1.3526,-.881;4.4236,-1.2511,-1.2442;4.6397,-2.1138,-1.8832;4.615,-.3175,-1.7917;5.0667,-1.2696,-.3531;1.2024,-.5778,.2891;.3962,.4682,.8306;-.3643,.1927,1.5716;-.6201,-.0339,-.6523;-.2645,.6221,-1.4524;.1733,-1.3323,-.5057;-.3739,-2.1008,.0608;.5391,-1.7643,-1.4459;.8254,1.4673,.9748;-2.0145,.0837,-.4125;-2.774,1.6171,-.6205;-2.7917,-.9727,.7042; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 16 16 12 1 1 1 12 12 1 12 1 12 1 1 1 12 35 35 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 34.9688527 34.9688527 0 0 0 0 1 1 1 0 0 1 0 1 0 1 1 1 0 3 3 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 14.2400000 14.2400000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "Diradical_ring_opening_TS2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 4 4 8 8 9 9 9 11 11 11 13 13 17 17 2 3 8 4 5 6 7 9 13 10 11 16 12 13 17 14 15 18 19 1.211 1.3451 1.4544 1.4177 1.0951 1.0991 1.099 1.4273 1.5033 1.0969 1.8666 1.0969 1.094 1.5286 1.4197 1.1004 1.0975 1.7239 1.7226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 8 10 10 11 9 9 9 12 12 13 8 8 8 11 11 14 11 11 18 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 3 8 8 4 5 6 7 6 7 7 9 13 13 10 11 16 11 16 16 12 13 17 13 17 17 11 14 15 14 15 15 18 19 19 123.0473 124.6561 112.2941 115.5682 106.4586 110.8682 110.8027 110.1257 110.146 108.4405 122.5265 126.4665 100.4693 117.6377 78.9874 119.7603 95.2543 114.2805 124.2255 104.0506 82.5111 112.2305 114.2517 113.147 124.3226 88.8381 114.7564 114.9773 112.6128 115.16 109.3828 119.0785 120.1257 115.1464 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 8 2 2 3 3 1 1 1 1 1 1 13 13 13 1 1 1 9 9 9 8 8 8 10 10 10 16 16 16 9 9 9 12 12 12 17 17 17 9 9 12 12 13 13 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 8 8 8 8 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 4 4 9 13 9 13 5 6 7 10 11 16 10 11 16 11 14 15 11 14 15 12 13 17 12 13 17 12 13 17 8 14 15 8 14 15 8 14 15 18 19 18 19 18 19 1.1049 -178.345 17.6774 155.3489 -162.883 -25.2115 178.9681 -61.2569 59.2052 -145.5247 124.28 0.9964 67.8906 -22.3047 -145.5884 -117.6698 127.8644 -0.3046 27.0646 -87.4012 144.4298 -91.4861 21.7274 145.8275 151.3409 -95.4457 28.6545 27.1478 140.3613 -95.5386 -20.1865 96.2548 -137.386 81.8976 -161.6611 -35.3018 -132.0435 -15.6023 110.757 83.7986 -68.4338 -33.5862 174.1815 -179.9694 27.7983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.10040 0.00344 0.00395 0.00713 0.00858 0.00959 0.01534 0.02005 0.02283 0.02674 0.03221 0.03500 0.03983 0.04246 0.05145 0.05472 0.06202 0.06725 0.06803 0.07278 0.08211 0.08407 0.08582 0.11863 0.13259 0.15709 0.17362 0.18912 0.19030 0.20862 0.21093 0.24167 0.26087 0.26422 0.27645 0.28843 0.29558 0.32823 0.34422 0.34663 0.34848 0.34932 0.35114 0.35771 0.35801 0.35997 0.39810 0.40919 0.42451 0.50479 0.89850 R11 D13 R15 D10 R8 1 -0.72147 0.24943 0.22208 0.20938 0.20059 A17 A13 A21 D45 A15 Angle between quadratic step and forces= 59.33 degrees. 1 2 0.00023513 0.00000005 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.28850 2.54185 2.74844 2.67908 2.06943 2.07704 2.07687 2.69725 2.84085 2.07290 3.52729 2.07277 2.06741 2.88869 2.68284 2.07945 2.07399 3.25765 3.25515 2.14758 2.17566 1.95990 2.01705 1.85805 1.93501 1.93387 1.92206 1.92241 1.89264 2.13849 2.20726 1.75352 2.05317 1.37859 2.09021 1.66250 1.99457 2.16814 1.81603 1.44009 1.95879 1.99407 1.97479 2.16984 1.55052 2.00288 2.00673 1.96546 2.00992 1.90909 2.07831 2.09659 2.00968 0.01928 -3.11271 0.30853 2.71135 -2.84285 -0.44002 3.12358 -1.06913 1.03333 -2.53988 2.16910 0.01739 1.18491 -0.38929 -2.54100 -2.05373 2.23165 -0.00532 0.47237 -1.52544 2.52078 -1.59673 0.37921 2.54517 2.64140 -1.66584 0.50011 0.47382 2.44977 -1.66746 -0.35232 1.67996 -2.39784 1.42938 -2.82152 -0.61613 -2.30459 -0.27231 1.93307 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0.00003 -0.00005 0.00003 -0.00001 -0.00003 0.00002 0.00009 -0.00010 0.00006 -0.00007 -0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00004 0.00005 -0.00001 0.00005 -0.00000 0.00054 0.00056 0.00055 0.00007 0.00008 0.00004 0.00012 0.00012 0.00009 -0.00007 -0.00017 -0.00016 -0.00015 -0.00024 -0.00024 -0.00016 -0.00012 -0.00015 -0.00020 -0.00017 -0.00019 -0.00021 -0.00018 -0.00020 0.00012 0.00024 0.00023 0.00019 0.00031 0.00030 0.00016 0.00028 0.00027 0.00002 0.00005 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00003 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00007 -0.00001 0.00004 0.00004 0.00002 -0.00006 -0.00001 -0.00000 0.00003 0.00006 0.00003 -0.00005 0.00003 -0.00001 -0.00003 0.00002 0.00009 -0.00010 0.00006 -0.00007 -0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00004 0.00005 -0.00001 0.00005 -0.00000 0.00054 0.00056 0.00055 0.00007 0.00008 0.00004 0.00012 0.00012 0.00009 -0.00007 -0.00017 -0.00016 -0.00015 -0.00024 -0.00024 -0.00016 -0.00012 -0.00015 -0.00020 -0.00017 -0.00019 -0.00021 -0.00018 -0.00020 0.00012 0.00024 0.00023 0.00019 0.00031 0.00030 0.00016 0.00028 0.00027 0.00002 0.00005 -0.00002 0.00001 0.00000 0.00003 2.28850 2.54184 2.74845 2.67908 2.06943 2.07704 2.07687 2.69725 2.84086 2.07289 3.52730 2.07277 2.06741 2.88869 2.68283 2.07945 2.07399 3.25765 3.25515 2.14757 2.17564 1.95993 2.01704 1.85805 1.93502 1.93387 1.92207 1.92240 1.89264 2.13842 2.20725 1.75356 2.05321 1.37861 2.09015 1.66250 1.99457 2.16817 1.81608 1.44012 1.95874 1.99410 1.97477 2.16981 1.55054 2.00297 2.00664 1.96552 2.00985 1.90909 2.07831 2.09659 2.00968 0.01925 -3.11275 0.30857 2.71134 -2.84280 -0.44003 3.12412 -1.06858 1.03388 -2.53981 2.16917 0.01743 1.18504 -0.38917 -2.54091 -2.05380 2.23149 -0.00548 0.47221 -1.52568 2.52054 -1.59689 0.37909 2.54502 2.64120 -1.66601 0.49992 0.47361 2.44959 -1.66767 -0.35221 1.68020 -2.39761 1.42957 -2.82120 -0.61583 -2.30444 -0.27203 1.93334 1.46258 -1.19435 -0.58620 3.04005 -3.14105 0.48520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001056 0.000235 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.141117e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 4 4 8 8 9 9 9 11 11 11 13 13 17 17 2 3 8 4 5 6 7 9 13 10 11 16 12 13 17 14 15 18 19 1.211 1.3451 1.4544 1.4177 1.0951 1.0991 1.099 1.4273 1.5033 1.0969 1.8666 1.0969 1.094 1.5286 1.4197 1.1004 1.0975 1.7239 1.7226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 8 10 10 11 9 9 9 12 12 13 8 8 8 11 11 14 11 11 18 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 3 8 8 4 5 6 7 6 7 7 9 13 13 10 11 16 11 16 16 12 13 17 13 17 17 11 14 15 14 15 15 18 19 19 123.0473 124.6561 112.2941 115.5682 106.4586 110.8682 110.8027 110.1257 110.146 108.4405 122.5265 126.4665 100.4693 117.6377 78.9874 119.7603 95.2543 114.2805 124.2255 104.0506 82.5111 112.2305 114.2517 113.147 124.3226 88.8381 114.7564 114.9773 112.6128 115.16 109.3828 119.0785 120.1257 115.1464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 8 2 2 3 3 1 1 1 1 1 1 13 13 13 1 1 1 9 9 9 8 8 8 10 10 10 16 16 16 9 9 9 12 12 12 17 17 17 9 9 12 12 13 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 8 8 8 8 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 4 4 9 13 9 13 5 6 7 10 11 16 10 11 16 11 14 15 11 14 15 12 13 17 12 13 17 12 13 17 8 14 15 8 14 15 8 14 15 18 19 18 19 18 1.1049 -178.345 17.6774 155.3489 -162.883 -25.2115 178.9681 -61.2569 59.2052 -145.5247 124.28 0.9964 67.8906 -22.3047 -145.5884 -117.6698 127.8644 -0.3046 27.0646 -87.4012 144.4298 -91.4861 21.7274 145.8275 151.3409 -95.4457 28.6545 27.1478 140.3613 -95.5386 -20.1865 96.2548 -137.386 81.8976 -161.6611 -35.3018 -132.0435 -15.6023 110.757 83.7986 -68.4338 -33.5862 174.1815 -179.9694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion n-Pentane 1.837100 1.842806 0.000000 1.211024 0.000000 1.345087 2.247766 0.000000 2.337772 2.630708 1.417710 0.000000 3.233044 3.699800 2.022095 1.095096 0.000000 2.653200 2.635306 2.080414 1.099123 1.798781 0.000000 2.637524 2.620468 2.079544 1.099032 1.798928 1.783298 0.000000 1.454411 2.363270 2.325695 3.630492 4.346628 4.005396 3.977876 0.000000 2.526849 2.937225 3.650276 4.845696 5.660273 5.029124 5.121921 1.427325 0.000000 3.435312 3.875729 4.484234 5.739107 6.503512 6.030378 5.944585 2.166351 1.096929 0.000000 3.290049 4.067054 3.913066 5.222184 5.788515 5.365172 5.827163 2.122135 1.866561 2.249957 0.000000 3.335481 3.971259 3.906148 5.052828 5.632254 4.980745 5.762689 2.573748 2.381698 3.055912 1.094025 0.000000 2.640887 3.723410 2.908112 4.314814 4.738956 4.734214 4.896183 1.503313 2.253219 2.632384 1.528630 2.215272 0.000000 3.435416 4.518256 3.635629 5.043924 5.377342 5.612582 5.519226 2.203699 2.790193 2.746372 2.200256 3.116996 1.100398 0.000000 2.836574 3.994276 2.613106 3.923482 4.138679 4.338877 4.683796 2.204052 3.191689 3.708248 2.228847 2.518033 1.097509 1.793604 0.000000 2.767468 2.713986 4.046678 5.026020 5.961653 5.019989 5.219414 2.189653 1.096862 1.842787 2.643905 2.791676 3.233317 3.873549 4.047783 0.000000 4.649592 5.371736 5.291655 6.627386 7.160293 6.783284 7.209519 3.358257 2.739476 2.582929 1.419698 2.105593 2.607601 2.772565 3.317113 3.450175 0.000000 5.759739 6.229642 6.548836 7.773148 8.395094 7.727362 8.359481 4.632140 3.671001 3.555376 2.714068 2.824830 4.171147 4.477431 4.805381 3.939921 1.723872 0.000000 5.477361 6.275249 6.071624 7.478977 7.951302 7.843387 7.934756 4.035025 3.500758 2.828963 2.727182 3.685263 3.222455 2.744502 4.042755 4.371525 1.722552 2.909047 0.000000 1.9040292 0.3490264 0.3252879 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. 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= 212 212 212 212 212 MxSgAt= 19 MxSgA2= 19. 1 open 1 1 1 -1341.47218074992 -1341.47218075 1 0.6913 1.336121290762e+03 -4.708365069528e+03 1.261156276040e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763853677 LenY= 14763807867 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.6913 Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 1.8371, EpsInf= 1.8428) 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. 5677 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=437061774. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 2.53D-14 1.67D-09 XBig12= 2.60D+02 9.77D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.53D-14 1.67D-09 XBig12= 1.96D+01 8.21D-01. 57 vectors produced by pass 2 Test12= 2.53D-14 1.67D-09 XBig12= 1.19D+00 2.15D-01. 57 vectors produced by pass 3 Test12= 2.53D-14 1.67D-09 XBig12= 2.15D-02 1.73D-02. 57 vectors produced by pass 4 Test12= 2.53D-14 1.67D-09 XBig12= 2.25D-04 1.88D-03. 57 vectors produced by pass 5 Test12= 2.53D-14 1.67D-09 XBig12= 2.20D-06 2.04D-04. 56 vectors produced by pass 6 Test12= 2.53D-14 1.67D-09 XBig12= 1.40D-08 1.25D-05. 29 vectors produced by pass 7 Test12= 2.53D-14 1.67D-09 XBig12= 8.15D-11 7.39D-07. 4 vectors produced by pass 8 Test12= 2.53D-14 1.67D-09 XBig12= 5.06D-13 6.00D-08. 3 vectors produced by pass 9 Test12= 2.53D-14 1.67D-09 XBig12= 3.16D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 434 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.614 -17.468 102.707 -0.682 0.320 83.246 177.550 -6.110 122.629 7.047 -1.078 100.962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C O O C H H H C C H C H C H H H C Cl Cl 13 17 17 13 1 1 1 13 13 1 13 1 13 1 1 1 13 35 35 0.03939 -0.03915 -0.00177 0.00146 0.00001 -0.00089 -0.00079 -0.13965 0.12534 -0.01930 -0.12856 0.00649 0.04265 -0.01153 -0.00613 -0.00383 0.19787 0.01924 0.01918 22.14239 11.86634 0.53509 0.81860 0.01312 -1.98051 -1.75503 -78.49629 70.45073 -43.12876 -72.26579 14.49567 23.97127 -25.76801 -13.70120 -8.56946 111.22378 4.21755 4.20508 7.90095 4.23420 0.19093 0.29210 0.00468 -0.70669 -0.62624 -28.00943 25.13857 -15.38941 -25.78623 5.17242 8.55355 -9.19467 -4.88893 -3.05780 39.68741 1.50492 1.50048 7.38591 3.95818 0.17849 0.27306 0.00438 -0.66063 -0.58542 -26.18354 23.49983 -14.38621 -24.10527 4.83524 7.99596 -8.59528 -4.57023 -2.85847 37.10026 1.40682 1.40266 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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