Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 4-Dec-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 34 34 (5D, 7F) def2SVP UM062X def2SVP FOpt #p guess=read opt=(calcfc) freq scrf=(smd,solvent=thf) nosymm def2svp um062x 274.16749999999996 0 1 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;24;25;26;27;29;31;19;22;23;2;3;20;21;5;6;7;10;12;14;15;16;28;30;32;33;34/rA:34nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6159,-.4612,.6925;-3.4205,-1.1692,1.656;-4.2353,-.8798,-.4189;-4.603,-2.2504,-.4414;-5.0526,-2.4352,-1.4226;-3.7207,-2.8896,-.307;-5.3275,-2.4748,.3524;-3.1947,.9239,.6021;-2.9002,1.7685,-.6036;-2.8608,1.2639,-1.5771;-1.5523,2.0875,.0874;-1.1494,3.1054,.0443;-2.1629,1.5975,1.4441;-1.5353,.9672,2.0895;-2.5495,2.457,2.0128;-3.5246,2.6732,-.6641;.8439,1.3165,.0332;.409,-.7042,-.9068;1.4087,.1173,-.3487;.5578,-1.8144,-1.346;1.3265,2.2798,.5602;-.793,-.0008,-.8605;-.5141,1.1674,-.3396;2.7705,-.2447,-.1604;3.0854,-1.5358,.2713;3.7757,.6951,-.398;4.4208,-1.8852,.4573;2.2917,-2.259,.453;5.1064,.3365,-.1916;3.5163,1.6987,-.7346;5.4329,-.9519,.2315;4.6691,-2.8945,.7889;5.8929,1.071,-.371;6.477,-1.2288,.3848; /home/kwy/g16/g16 Output=/home/kwy/Downloads/IM2_UKS.log chk=IM2_UKS.chk #p guess=read opt=(calcfc) freq scrf=(smd,solvent=thf) nosymm def2svp 1/10=4,18=20,19=15,26=3,38=1/1,3 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=20,74=-55,116=2,140=1/1,2,3 4/5=1/1 5/5=2,38=6,53=20/2 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=1,18=20,25=1,30=1/1,2,3,16 1/10=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=20,74=-55,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 16 16 12 1 1 1 12 12 1 12 1 12 1 1 1 12 12 14 16 16 14 14 12 12 12 12 1 12 1 12 1 1 1 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 12.0000000 14.0030740 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 0 0 1 0 1 0 1 1 1 0 0 2 0 0 2 2 0 0 0 0 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 3 4 4 4 8 8 9 9 9 11 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 13 10 11 16 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2115 1.3394 1.4506 1.4192 1.095 1.0978 1.0979 1.5013 1.4923 1.0972 1.5479 1.1009 1.0956 1.5664 1.4515 1.099 1.1008 1.3795 1.1993 1.4161 1.4091 1.2032 1.3934 1.4216 1.3091 1.3973 1.3965 1.3928 1.0891 1.3935 1.0899 1.395 1.0911 1.3948 1.0911 1.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 19 19 21 19 19 20 17 17 18 18 11 11 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 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 18 18 18 19 19 19 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 13 13 10 11 16 11 16 16 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 123.4909 124.108 112.397 115.7739 106.4761 110.6142 110.9057 109.9656 110.0254 108.8386 130.1055 126.6293 93.6441 117.4419 85.8831 113.2827 117.3611 110.4584 110.4282 119.6137 89.0104 111.1564 117.9091 108.3206 109.5903 85.5297 117.8579 113.6518 117.7374 109.8876 110.1789 130.9289 103.1903 125.8796 126.4961 107.7339 125.77 109.0229 125.2323 125.7056 106.252 122.8033 122.0281 113.7674 119.4779 119.7135 120.8065 119.2821 120.0593 120.6576 119.2722 120.0576 120.669 120.4091 119.3897 120.1996 120.4106 119.3896 120.1984 119.8123 120.1193 120.0684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 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 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 20 17 17 18 18 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 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 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 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 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 24 24 24 24 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 4 4 9 13 9 13 5 6 7 10 11 16 10 11 16 11 14 15 11 14 15 12 13 23 12 13 23 12 13 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 23 23 25 26 25 26 11 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 -3.1285 176.1599 155.1434 18.2804 -24.1398 -161.0029 -177.632 -58.1804 62.6826 -9.0433 -127.8484 121.6651 137.6017 18.7966 -91.6899 129.8215 10.6967 -120.4074 -18.5757 -137.7005 91.1955 -139.7577 -17.8427 92.8217 101.3611 -136.7239 -26.0595 -26.4245 95.4905 -153.8451 17.962 137.2006 -95.5937 141.3375 -99.424 27.7817 -94.1859 25.0527 152.2584 173.4244 -20.9336 40.0867 -154.2713 -89.7947 75.8472 178.849 1.0229 -0.7422 -178.5684 168.4308 1.7112 -11.1881 -177.9076 179.6963 -2.4904 -0.3332 177.4801 1.3603 -178.6689 137.7236 -41.755 -39.7453 140.776 -168.7753 -1.9401 -179.8557 0.5133 -0.3829 179.9861 179.0607 -0.5353 -0.411 179.9931 0.7997 -179.6577 -179.5715 -0.0289 0.7967 -179.6454 -179.6099 -0.052 -0.4208 179.6063 -179.9597 0.0674 -0.3872 179.5857 -179.9415 0.0314 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 34 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. local minimum Step number 20 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00225 0.00275 0.00365 0.00605 0.00707 0.00925 0.00971 0.01498 0.01659 0.01794 0.01815 0.01873 0.01949 0.02173 0.02420 0.02483 0.02626 0.02836 0.02957 0.03049 0.03066 0.03451 0.04046 0.04215 0.04307 0.04874 0.05038 0.05098 0.05416 0.06102 0.06194 0.06775 0.08101 0.08329 0.08551 0.08832 0.10330 0.10488 0.11025 0.11300 0.11942 0.12239 0.13202 0.16124 0.17476 0.18323 0.18455 0.18737 0.18902 0.18996 0.19127 0.19858 0.20683 0.21608 0.22246 0.23373 0.24705 0.25072 0.26097 0.27015 0.27694 0.28089 0.29448 0.30268 0.32685 0.33801 0.34159 0.34242 0.34887 0.34915 0.35032 0.35334 0.35521 0.35810 0.36417 0.36688 0.36764 0.36861 0.37127 0.37385 0.38728 0.39344 0.39862 0.40228 0.43694 0.44087 0.47419 0.49747 0.49876 0.51068 0.53305 0.54157 0.89667 0.91380 0.93887 -4.44656775e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.29330 2.53765 2.72781 2.68340 2.06917 2.07686 2.07697 2.82248 2.81962 2.08542 2.93487 2.07772 2.06886 2.93558 2.72979 2.08538 2.07795 2.60528 2.26661 2.67760 2.66277 2.27384 2.63504 2.68793 2.47003 2.63972 2.63985 2.63279 2.05850 2.63295 2.05931 2.63606 2.06184 2.63588 2.06182 2.06176 2.15397 2.17088 1.95833 2.02065 1.85778 1.93432 1.93447 1.91996 1.91996 1.89736 2.34133 2.28552 1.65192 1.97346 1.51496 2.05301 1.95257 1.90659 2.03850 1.98229 1.56936 2.03080 1.98117 1.86268 2.03185 1.51565 1.97400 2.05239 1.95179 2.03910 1.90633 2.28266 1.80068 2.19985 2.20784 1.87976 2.19559 1.90316 2.18410 2.19588 1.85457 2.16634 2.13024 1.98660 2.08706 2.08791 2.10821 2.08160 2.09490 2.10667 2.08221 2.09613 2.10483 2.10196 2.08348 2.09771 2.10129 2.08374 2.09813 2.09098 2.09625 2.09596 -0.00248 3.14047 -3.07214 -0.05814 0.06808 3.08208 -3.13933 -1.05194 1.05639 -1.45610 2.86457 0.79266 1.78208 -0.18044 -2.25235 -2.86946 1.45170 -0.79662 0.18039 -1.78163 2.25324 -1.84779 0.17267 2.26222 2.45255 -1.81018 0.27937 0.23752 2.25798 -1.93566 -0.17284 1.81079 -2.25796 1.84863 -2.45093 -0.23649 -2.26147 -0.27784 1.93660 2.24349 -0.90374 0.01036 -3.13687 -2.22207 0.91390 -3.14105 -0.00840 0.00151 3.13416 3.13674 0.00037 -0.00394 -3.14032 3.13835 0.00578 -0.00280 -3.13537 0.00293 -3.13823 2.43399 -0.70677 -0.71803 2.42440 -3.13858 -0.00208 3.13584 0.00131 -0.00660 -3.14114 3.13350 -0.00188 -0.00724 3.14056 0.01368 -3.13573 -3.13502 -0.00124 0.01417 -3.13586 -3.13367 -0.00051 -0.00688 3.13458 -3.14059 0.00087 -0.00721 3.13451 -3.14030 0.00142 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00017 0.00023 0.00021 0.00020 0.00016 0.00021 0.00024 0.00020 0.00025 0.00023 0.00019 0.00024 -0.00016 -0.00019 -0.00018 -0.00020 -0.00024 -0.00023 -0.00021 -0.00025 -0.00024 -0.00003 -0.00006 -0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00003 -0.00000 -0.00003 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 0.00000 0.00005 0.00006 0.00007 0.00008 0.00002 -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 2.29330 2.53765 2.72782 2.68340 2.06917 2.07686 2.07697 2.82249 2.81962 2.08542 2.93487 2.07771 2.06887 2.93557 2.72978 2.08538 2.07794 2.60529 2.26661 2.67760 2.66277 2.27384 2.63504 2.68793 2.47003 2.63972 2.63985 2.63279 2.05850 2.63295 2.05931 2.63606 2.06184 2.63588 2.06182 2.06176 2.15397 2.17088 1.95833 2.02065 1.85778 1.93432 1.93447 1.91996 1.91996 1.89736 2.34130 2.28552 1.65191 1.97344 1.51493 2.05304 1.95252 1.90660 2.03855 1.98225 1.56937 2.03084 1.98114 1.86267 2.03189 1.51562 1.97398 2.05242 1.95175 2.03915 1.90633 2.28266 1.80068 2.19984 2.20784 1.87976 2.19558 1.90316 2.18410 2.19589 1.85457 2.16633 2.13024 1.98660 2.08707 2.08791 2.10821 2.08160 2.09490 2.10666 2.08221 2.09614 2.10482 2.10197 2.08348 2.09771 2.10129 2.08373 2.09813 2.09097 2.09625 2.09596 -0.00248 3.14047 -3.07197 -0.05833 0.06824 3.08188 -3.13930 -1.05192 1.05642 -1.45660 2.86413 0.79218 1.78185 -0.18061 -2.25257 -2.86903 1.45218 -0.79614 0.18056 -1.78141 2.25345 -1.84759 0.17283 2.26243 2.45279 -1.80998 0.27962 0.23775 2.25817 -1.93542 -0.17300 1.81059 -2.25814 1.84843 -2.45117 -0.23672 -2.26168 -0.27809 1.93636 2.24346 -0.90379 0.01035 -3.13690 -2.22205 0.91389 -3.14105 -0.00838 0.00152 3.13418 3.13672 0.00037 -0.00396 -3.14032 3.13835 0.00576 -0.00281 -3.13539 0.00293 -3.13822 2.43404 -0.70671 -0.71796 2.42448 -3.13856 -0.00208 3.13585 0.00131 -0.00660 -3.14114 3.13349 -0.00188 -0.00724 3.14057 0.01368 -3.13572 -3.13502 -0.00124 0.01417 -3.13586 -3.13367 -0.00051 -0.00688 3.13458 -3.14059 0.00087 -0.00721 3.13451 -3.14030 0.00142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001956 0.000433 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.673478e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 3 4 4 4 8 8 9 9 9 11 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 13 10 11 16 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2136 1.3429 1.4435 1.42 1.095 1.099 1.0991 1.4936 1.4921 1.1036 1.5531 1.0995 1.0948 1.5534 1.4445 1.1035 1.0996 1.3787 1.1994 1.4169 1.4091 1.2033 1.3944 1.4224 1.3071 1.3969 1.3969 1.3932 1.0893 1.3933 1.0897 1.3949 1.0911 1.3948 1.0911 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 19 19 21 19 19 20 17 17 18 18 11 11 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 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 18 18 18 19 19 19 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 13 13 10 11 16 11 16 16 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 123.4135 124.3822 112.2043 115.7744 106.4428 110.8281 110.8368 110.0057 110.0056 108.7106 134.1482 130.9507 94.6478 113.0709 86.801 117.6286 111.874 109.2397 116.7973 113.5767 89.9178 116.3562 113.5125 106.7238 116.4167 86.8402 113.1017 117.5934 111.8292 116.8316 109.2244 130.7868 103.1714 126.0419 126.4997 107.7025 125.7978 109.0431 125.1399 125.8148 106.2589 124.1219 122.0536 113.8238 119.58 119.6285 120.7915 119.2668 120.0289 120.703 119.3017 120.0995 120.5978 120.4337 119.3747 120.1901 120.395 119.3893 120.2139 119.8041 120.1063 120.0897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 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 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 20 17 17 18 18 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 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 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 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 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 24 24 24 24 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 4 4 9 13 9 13 5 6 7 10 11 16 10 11 16 11 14 15 11 14 15 12 13 23 12 13 23 12 13 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 23 23 25 26 25 26 11 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 -0.142 179.9358 -176.0205 -3.3314 3.9009 176.59 -179.8702 -60.2719 60.5269 -83.4281 164.1279 45.4164 102.1054 -10.3386 -129.0501 -164.408 83.1762 -45.6428 10.3357 -102.0801 129.1009 -105.8706 9.893 129.6154 140.5205 -103.7159 16.0065 13.6091 129.3727 -110.9049 -9.9028 103.7505 -129.3713 105.9187 -140.4279 -13.5498 -129.5726 -15.9192 110.9589 128.5423 -51.7803 0.5934 -179.7292 -127.315 52.3624 -179.9689 -0.4813 0.0867 179.5743 179.7222 0.0211 -0.2257 -179.9268 179.8142 0.331 -0.1604 -179.6437 0.1678 -179.8071 139.4572 -40.4947 -41.1401 138.908 -179.8273 -0.1193 179.6706 0.0748 -0.3781 -179.9739 179.5362 -0.1077 -0.4151 179.941 0.7838 -179.664 -179.6233 -0.071 0.8116 -179.6716 -179.5463 -0.0295 -0.3941 179.5984 -179.9427 0.0498 -0.4133 179.5943 -179.9261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 PCM SMD-Coulomb. 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4.823747 6.446295 6.635544 6.892352 6.084450 2.789256 3.919794 2.662889 4.628630 2.583997 4.606290 4.061393 2.160067 3.414568 1.089740 3.882881 4.309893 2.162060 0.000000 11.066830 11.768502 11.670201 13.084143 13.497052 13.428829 13.535539 9.628142 8.700973 8.529506 7.641339 7.593568 8.696370 8.521692 9.085603 9.092866 5.124029 5.158152 4.205197 5.196128 5.234442 6.394609 6.340834 2.782806 2.419873 2.419398 1.394943 3.410445 1.394850 3.409790 0.000000 11.271473 11.836084 12.001389 13.372479 13.880153 13.547655 13.868583 9.885918 9.179259 8.910484 8.081191 8.253924 8.836665 8.402762 9.232659 9.790676 5.748257 5.093066 4.583706 4.763491 6.171741 6.421752 6.697442 3.394859 2.150064 3.884235 1.091078 2.484638 3.404491 4.973941 2.160335 0.000000 10.965218 11.782183 11.416621 12.831593 13.137319 13.339383 13.225853 9.535221 8.428832 8.373263 7.485610 7.208544 8.778464 8.868040 9.146689 8.561746 5.062233 5.780197 4.584588 6.138209 4.801190 6.770353 6.393624 3.395386 3.885041 2.150290 3.404657 4.974313 1.091069 2.483451 2.160497 4.309124 0.000000 12.153171 12.851060 12.751780 14.167044 14.569969 14.518229 14.613709 10.713480 9.776683 9.604144 8.716081 8.633398 9.772069 9.596326 10.134816 10.142152 6.192949 6.226813 5.296234 6.194338 6.233692 7.479919 7.427710 3.873843 3.407780 3.407343 2.159410 4.311633 2.159149 4.310744 1.091037 2.490885 2.490905 0.000000 1.1753781 0.1127736 0.1085702 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= 376 376 376 376 376 MxSgAt= 34 MxSgA2= 34. 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= 370 370 370 370 370 MxSgAt= 34 MxSgA2= 34. 1 0.9909 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. 10315 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4203478004. 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= 64620 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 99 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 3.84D-01 1.56D-01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 1.11D-01 9.78D-02. 99 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 5.43D-03 2.21D-02. 99 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 1.24D-04 1.98D-03. 99 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 1.70D-06 1.46D-04. 99 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 1.62D-08 1.14D-05. 98 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 1.08D-10 6.34D-07. 57 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 6.20D-13 5.61D-08. 7 vectors produced by pass 8 Test12= 4.26D-14 1.00D-09 XBig12= 3.95D-15 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 756 with 105 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 224.247 1.445 245.928 11.217 3.130 158.857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C O O C H H H C C H C H C H H H C C N O O N N C C C C H C H C H H H 13 17 17 13 1 1 1 13 13 1 13 1 13 1 1 1 13 13 14 17 17 14 14 13 13 13 13 1 13 1 13 1 1 1 -0.04836 0.04475 0.00077 -0.00163 0.00000 0.00109 0.00098 0.20789 -0.03708 0.00546 0.06938 -0.00030 -0.05916 0.00619 0.01728 0.01699 0.01735 0.03495 0.02020 -0.05853 -0.03607 -0.09693 -0.08204 -0.00106 0.00100 0.00123 -0.00037 -0.00005 -0.00033 -0.00005 0.00049 0.00003 0.00003 -0.00005 -27.18483 -13.56267 -0.23187 -0.91514 0.00241 2.43444 2.18365 116.85386 -20.84005 12.19989 39.00069 -0.66677 -33.25411 13.82684 38.62614 37.97496 9.75453 19.64401 3.26302 17.74122 10.93366 -15.65868 -13.25295 -0.59510 0.56388 0.69335 -0.20894 -0.10140 -0.18556 -0.10325 0.27380 0.06656 0.06245 -0.10274 -9.70022 -4.83950 -0.08274 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-40.303 19.802 20.501 -14.381 7.066 7.315 -13.444 6.605 6.838 22 N 14 -0.1272 -0.4198 0.8986 0.2741 0.8558 0.4387 0.9533 -0.3021 -0.0062 -0.7142 0.3539 0.3603 -27.546 13.65 13.896 -9.829 4.871 4.958 -9.188 4.553 4.635 23 N 14 0.27 0.3888 0.8809 0.9613 -0.1602 -0.2239 0.0541 0.9073 -0.4171 -0.0028 8.0E-4 0.002 -0.372 0.101 0.27 -0.133 0.036 0.096 -0.124 0.034 0.09 24 C 13 0.9138 -0.1553 0.3752 0.3342 0.8126 -0.4775 -0.2307 0.5618 0.7945 -0.0043 -1.0E-4 0.0044 -0.579 -0.011 0.59 -0.207 -0.004 0.211 -0.193 -0.004 0.197 25 C 13 0.9719 -0.235 -0.0151 0.2069 0.8828 -0.4218 0.1124 0.4068 0.9066 -0.0033 -5.0E-4 0.0038 -0.443 -0.069 0.512 -0.158 -0.025 0.183 -0.148 -0.023 0.171 26 C 13 0.5077 0.0781 0.858 0.7245 -0.5776 -0.3761 0.4662 0.8126 -0.3498 -0.001 -1.0E-4 0.0011 -0.131 -0.013 0.144 -0.047 -0.005 0.051 -0.044 -0.004 0.048 27 C 13 0.7164 -0.3085 0.6258 -0.0054 0.8945 0.447 0.6977 0.3236 -0.6391 -0.0044 0.0016 0.0028 -2.372 0.872 1.5 -0.846 0.311 0.535 -0.791 0.291 0.5 28 H 1 0.0687 0.3853 0.9202 0.9973 -0.0495 -0.0537 0.0249 0.9215 -0.3877 -8.0E-4 -2.0E-4 0.001 -0.101 -0.032 0.133 -0.036 -0.011 0.047 -0.034 -0.011 0.044 29 C 13 0.9781 0.0301 -0.2061 0.1262 0.7012 0.7017 -0.1656 0.7123 -0.682 -0.0025 7.0E-4 0.0019 -1.359 0.358 1.001 -0.485 0.128 0.357 -0.453 0.119 0.334 30 H 1 0.9693 -0.1856 0.1613 0.2163 0.9555 -0.2004 -0.1169 0.2292 0.9663 -0.0021 -0.0012 0.0034 -0.288 -0.165 0.453 -0.103 -0.059 0.162 -0.096 -0.055 0.151 31 C 13 0.7755 -0.4456 0.4473 0.19 0.8403 0.5077 -0.6021 -0.3087 0.7363 -8.0E-4 3.0E-4 5.0E-4 -0.432 0.161 0.27 -0.154 0.058 0.096 -0.144 0.054 0.09 32 H 1 0.9884 0.1368 0.0656 -0.1474 0.7626 0.6298 0.0361 -0.6322 0.7739 -6.0E-4 2.0E-4 4.0E-4 -0.339 0.132 0.207 -0.121 0.047 0.074 -0.113 0.044 0.069 33 H 1 -8.05906869e-02 1.38791739e+00 -1.94908854e-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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 6 8 8 6 1 1 1 6 6 1 6 1 6 1 1 1 6 6 7 8 8 7 7 6 6 6 6 1 6 1 6 1 1 1 0.000006509 0.000774508 -0.001435030 -0.000249175 -0.000887249 0.001686170 -0.000238562 0.000716155 -0.000388684 -0.000427159 0.000220979 -0.000498685 -0.000121766 0.000073334 0.000034533 0.000649759 -0.000554426 0.000023991 -0.000486570 -0.000173079 0.000595032 -0.000009041 0.000222485 -0.000086598 -0.000171620 0.000142897 -0.000080984 -0.000024329 0.000089673 0.000130227 0.000018405 0.000207020 -0.000045927 -0.000143512 -0.000235781 0.000073556 -0.000075705 -0.000014645 -0.000035165 -0.000011474 -0.000022228 0.000055218 0.000035079 -0.000097396 -0.000060392 0.000254385 -0.000467807 0.000068033 0.000016833 -0.000125511 -0.000031410 0.000032709 0.000124166 0.000092968 -0.000005325 0.000024869 0.000051839 0.000151472 -0.000279382 -0.000085370 0.000056523 0.000067600 0.000070339 0.000163482 0.000004803 0.000112157 0.000103155 -0.000162777 0.000011554 0.000063566 0.000023955 -0.000011104 0.000135579 0.000126641 -0.000070557 0.000006642 0.000054663 -0.000018108 0.000163315 0.000051074 -0.000089873 -0.000073253 -0.000052746 0.000020772 0.000068984 0.000025506 -0.000035836 0.000011807 -0.000034020 -0.000000314 0.000115959 0.000182437 -0.000102839 -0.000017302 -0.000001066 0.000022494 0.000012681 -0.000008780 0.000011673 -0.000012053 -0.000015873 0.000016318 0.001686170 0.000311667 (Enter /home/kwy/g16/l716.exe) 1.0022 1.0131 1.0201 1.0202 1.0191 1.0201 1.0201 1.0201 1.0202 1.0202 1.0203 1.0203 1.0203 1.0203 1.0203 1.0203 1.0203 1.0203 open 1 1 1 -1005.27318641858 -1005.27319342342 -0.000007004835 -1005.27319378565 -0.000000362236 -1005.27319379624 -0.000000010585 -1005.27319380180 -0.000000005564 -1005.27319380233 -0.000000000525 -1005.27319380251 -0.000000000184 -1005.27319380253 -0.000000000021 -1005.27319380 8 1.0203 9.961081414934e+02 -5.482580338147e+03 1.910352816378e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763652074 LenY= 14763507233 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.0203 (Enter /home/kwy/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C O O C H H H C C H C H C H H H C C N O O N N C C C C H C H C H H H 13 17 17 13 1 1 1 13 13 1 13 1 13 1 1 1 13 13 14 17 17 14 14 13 13 13 13 1 13 1 13 1 1 1 -0.05228 0.04898 0.00173 -0.00173 0.00000 0.00106 0.00113 0.17531 -0.05323 0.02148 0.03158 -0.00057 -0.05370 0.02133 0.01336 0.01347 0.01887 0.03521 0.02020 -0.05900 -0.03813 -0.10482 -0.07476 -0.00099 0.00107 0.00124 -0.00035 -0.00004 -0.00031 -0.00004 0.00047 0.00003 0.00003 -0.00004 -29.38648 -14.84590 -0.52374 -0.97484 0.00209 2.35859 2.52880 98.54068 -29.92079 48.00791 17.74973 -1.27214 -30.18304 47.67740 29.85208 30.09464 10.60800 19.79381 3.26260 17.88325 11.55581 -16.93429 -12.07789 -0.55834 0.59910 0.69621 -0.19608 -0.09025 -0.17165 -0.09868 0.26310 0.06126 0.06340 -0.09923 -10.48583 -5.29739 -0.18688 -0.34785 0.00075 0.84160 0.90234 35.16177 -10.67648 17.13042 6.33354 -0.45393 -10.77006 17.01248 10.65197 10.73852 3.78520 7.06292 1.16418 6.38119 4.12340 -6.04258 -4.30969 -0.19923 0.21377 0.24842 -0.06997 -0.03220 -0.06125 -0.03521 0.09388 0.02186 0.02262 -0.03541 -9.80227 -4.95206 -0.17470 -0.32517 0.00070 0.78674 0.84352 32.86963 -9.98050 16.01371 5.92067 -0.42434 -10.06798 15.90347 9.95758 10.03849 3.53845 6.60250 1.08828 5.96521 3.85460 -5.64867 -4.02875 -0.18624 0.19984 0.23223 -0.06541 -0.03010 -0.05726 -0.03292 0.08776 0.02043 0.02115 -0.03310 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 0.021072 -0.310392 -0.050290 0.001668 0.001380 0.002417 0.003238 -0.446978 -0.027853 -0.006300 0.004849 0.003924 -0.020778 -0.001424 -0.002791 -0.005812 0.006134 -0.024376 -0.047333 0.386568 0.238309 0.520901 0.353997 0.000559 -0.003540 -0.003128 -0.000504 -0.002969 -0.000089 -0.001250 -0.002105 -0.000793 -0.000366 -0.000235 -0.026751 0.622350 0.112621 -0.000647 -0.001579 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0.079 0.3997 -0.1252 0.988 0.0908 -0.0664 -0.0505 0.1169 4.803 3.657 -8.459 1.714 1.305 -3.018 1.602 1.22 -2.822 3 O 17 -0.5153 -0.1576 0.8424 -0.112 0.9869 0.1162 0.8496 0.0344 0.5262 -0.0027 -6.0E-4 0.0033 -0.366 -0.08 0.446 -0.13 -0.029 0.159 -0.122 -0.027 0.149 4 C 13 -0.3645 0.8406 0.4006 -0.4921 -0.5391 0.6835 0.7906 0.052 0.6102 -0.0016 -0.0015 0.0031 -0.865 -0.811 1.676 -0.309 -0.289 0.598 -0.289 -0.271 0.559 5 H 1 -0.4625 0.8635 0.2008 -0.2267 -0.3342 0.9148 0.8571 0.3776 0.3504 -0.0026 -0.0016 0.0041 -1.373 -0.841 2.214 -0.49 -0.3 0.79 -0.458 -0.28 0.739 6 H 1 0.2347 0.9711 -0.0422 -0.2866 0.1106 0.9516 0.9289 -0.2113 0.3043 -0.0025 -0.0016 0.0041 -1.312 -0.856 2.168 -0.468 -0.306 0.774 -0.437 -0.286 0.723 7 H 1 0.9924 0.1192 -0.0305 0.0413 -0.0894 0.9951 -0.1159 0.9888 0.0936 -0.4654 -0.4402 0.9056 -62.456 -59.073 121.529 -22.286 -21.079 43.365 -20.833 -19.705 40.538 8 C 13 0.8617 0.1657 0.4796 -0.5012 0.1307 0.8554 -0.0791 0.9775 -0.1957 -0.0433 0.0163 0.0269 -5.805 2.192 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0.4742 -0.409 -0.3426 0.8458 -0.0107 -0.005 0.0157 -5.691 -2.663 8.355 -2.031 -0.95 2.981 -1.898 -0.888 2.787 16 H 1 0.4965 0.8663 0.0549 0.0161 -0.0725 0.9972 0.8679 -0.4942 -0.0499 -0.0215 0.0063 0.0152 -2.879 0.844 2.034 -1.027 0.301 0.726 -0.96 0.282 0.679 17 C 13 0.8129 -0.5737 -0.1005 0.5807 0.8116 0.0636 0.045 -0.11 0.9929 -0.0393 0.0046 0.0347 -5.28 0.618 4.662 -1.884 0.221 1.663 -1.761 0.206 1.555 18 C 13 0.9761 0.2149 -0.0319 -0.2099 0.9707 0.1167 0.0561 -0.1073 0.9926 -0.0485 -0.0313 0.0798 -1.87 -1.209 3.079 -0.667 -0.431 1.099 -0.624 -0.403 1.027 19 N 14 0.0527 -0.0948 0.9941 0.827 0.5622 0.0097 -0.5598 0.8216 0.108 -0.7845 0.3857 0.3988 56.769 -27.909 -28.86 20.257 -9.959 -10.298 18.936 -9.31 -9.627 20 O 17 0.0561 -0.091 0.9943 0.8141 -0.5724 -0.0984 0.5781 0.8149 0.042 -0.4836 0.2381 0.2454 34.991 -17.232 -17.759 12.486 -6.149 -6.337 11.672 -5.748 -5.924 21 O 17 0.0555 -0.0932 0.9941 0.9957 -0.0681 -0.062 0.0735 0.9933 0.089 -1.0716 0.5257 0.5459 -41.33 20.275 21.055 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AuxInfo=1/0/N:1;4;8;9;11;13;17;18;24;25;26;27;29;31;19;22;23;2;3;20;21;5;6;7;10;12;14;15;16;28;30;32;33;34/rA:34nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0C0N0O0O0N0N0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8103,-.157,.4987;-5.4005,-.3136,1.5474;-5.4231,-.1131,-.6954;-6.8346,-.2663,-.671;-7.1706,-.2093,-1.7116;-7.115,-1.2367,-.238;-7.3044,.5324,-.0799;-3.3805,.0049,.3842;-2.4524,.2804,-.7531;-2.1745,-.6283,-1.3144;-1.3887,.6471,.3174;-1.2043,1.723,.4009;-2.3191,.0897,1.4296;-1.984,-.8989,1.7876;-2.5065,.7434,2.2937;-2.7355,1.0717,-1.462;1.1347,.7125,.1802;1.3977,-1.5312,-.0453;2.0663,-.2935,.0357;1.9078,-2.6129,-.1776;1.2729,1.8994,.2842;.0296,-1.2814,.055;-.0977,.0133,.1822;3.4742,-.102,-.0319;4.3235,-.9895,.6331;3.9909,.9716,-.7613;5.7016,-.7998,.5569;3.9071,-1.8227,1.198;5.3706,1.1584,-.8149;3.318,1.6565,-1.2765;6.2285,.2736,-.1616;6.3668,-1.4952,1.071;5.7754,1.9995,-1.3797;7.3083,.4208,-.2123; Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 UM062X def2SVP Freq #P Geom=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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.16749999999996 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(old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 16 16 12 1 1 1 12 12 1 12 1 12 1 1 1 12 12 14 16 16 14 14 12 12 12 12 1 12 1 12 1 1 1 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 12.0000000 14.0030740 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 0 0 1 0 1 0 1 1 1 0 0 2 0 0 2 2 0 0 0 0 1 0 1 0 1 1 1 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 3.6000000 4.5500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "IM2_UKS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 3 4 4 4 8 8 9 9 9 11 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 13 10 11 16 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2136 1.3429 1.4435 1.42 1.095 1.099 1.0991 1.4936 1.4921 1.1036 1.5531 1.0995 1.0948 1.5534 1.4445 1.1035 1.0996 1.3787 1.1994 1.4169 1.4091 1.2033 1.3944 1.4224 1.3071 1.3969 1.3969 1.3932 1.0893 1.3933 1.0897 1.3949 1.0911 1.3948 1.0911 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 19 19 21 19 19 20 17 17 18 18 11 11 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 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 18 18 18 19 19 19 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 13 13 10 11 16 11 16 16 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 123.4135 124.3822 112.2043 115.7744 106.4428 110.8281 110.8368 110.0057 110.0056 108.7106 134.1482 130.9507 94.6478 113.0709 86.801 117.6286 111.874 109.2397 116.7973 113.5767 89.9178 116.3562 113.5125 106.7238 116.4167 86.8402 113.1017 117.5934 111.8292 116.8316 109.2244 130.7868 103.1714 126.0419 126.4997 107.7025 125.7978 109.0431 125.1399 125.8148 106.2589 124.1219 122.0536 113.8238 119.58 119.6285 120.7915 119.2668 120.0289 120.703 119.3017 120.0995 120.5978 120.4337 119.3747 120.1901 120.395 119.3893 120.2139 119.8041 120.1063 120.0897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 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 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 20 17 17 18 18 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 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 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 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 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 24 24 24 24 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 4 4 9 13 9 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-179.9261 0.0814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00095 0.00253 0.00254 0.00366 0.00624 0.00752 0.00879 0.00919 0.01281 0.01740 0.01804 0.01819 0.01893 0.01948 0.02175 0.02429 0.02475 0.02624 0.02829 0.02894 0.03048 0.03067 0.03609 0.03933 0.04128 0.04353 0.04822 0.04942 0.05214 0.05465 0.05703 0.06133 0.06521 0.08108 0.08177 0.08348 0.09567 0.09868 0.10473 0.11020 0.11281 0.11938 0.12239 0.13212 0.16091 0.17462 0.18488 0.18714 0.18781 0.18944 0.19139 0.19922 0.19966 0.20669 0.21547 0.22204 0.23345 0.24740 0.25962 0.27088 0.27860 0.28007 0.29117 0.29291 0.29727 0.32752 0.33623 0.33649 0.34230 0.34661 0.34673 0.34730 0.34781 0.35683 0.35815 0.36471 0.36694 0.36799 0.36860 0.37235 0.37338 0.39041 0.39603 0.40082 0.40325 0.43698 0.44168 0.47487 0.49740 0.49856 0.50589 0.53541 0.54504 0.88633 0.91320 0.93697 Angle between quadratic step and forces= 75.35 degrees. 1 2 0.00049879 0.00000013 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.29330 2.53765 2.72781 2.68340 2.06917 2.07686 2.07697 2.82248 2.81962 2.08542 2.93487 2.07772 2.06886 2.93558 2.72979 2.08538 2.07795 2.60528 2.26661 2.67760 2.66277 2.27384 2.63504 2.68793 2.47003 2.63972 2.63985 2.63279 2.05850 2.63295 2.05931 2.63606 2.06184 2.63588 2.06182 2.06176 2.15397 2.17088 1.95833 2.02065 1.85778 1.93432 1.93447 1.91996 1.91996 1.89736 2.34133 2.28552 1.65192 1.97346 1.51496 2.05301 1.95257 1.90659 2.03850 1.98229 1.56936 2.03080 1.98117 1.86268 2.03185 1.51565 1.97400 2.05239 1.95179 2.03910 1.90633 2.28266 1.80068 2.19985 2.20784 1.87976 2.19559 1.90316 2.18410 2.19588 1.85457 2.16634 2.13024 1.98660 2.08706 2.08791 2.10821 2.08160 2.09490 2.10667 2.08221 2.09613 2.10483 2.10196 2.08348 2.09771 2.10129 2.08374 2.09813 2.09098 2.09625 2.09596 -0.00248 3.14047 -3.07214 -0.05814 0.06808 3.08208 -3.13933 -1.05194 1.05639 -1.45610 2.86457 0.79266 1.78208 -0.18044 -2.25235 -2.86946 1.45170 -0.79662 0.18039 -1.78163 2.25324 -1.84779 0.17267 2.26222 2.45255 -1.81018 0.27937 0.23752 2.25798 -1.93566 -0.17284 1.81079 -2.25796 1.84863 -2.45093 -0.23649 -2.26147 -0.27784 1.93660 2.24349 -0.90374 0.01036 -3.13687 -2.22207 0.91390 -3.14105 -0.00840 0.00151 3.13416 3.13674 0.00037 -0.00394 -3.14032 3.13835 0.00578 -0.00280 -3.13537 0.00293 -3.13823 2.43399 -0.70677 -0.71803 2.42440 -3.13858 -0.00208 3.13584 0.00131 -0.00660 -3.14114 3.13350 -0.00188 -0.00724 3.14056 0.01368 -3.13573 -3.13502 -0.00124 0.01417 -3.13586 -3.13367 -0.00051 -0.00688 3.13458 -3.14059 0.00087 -0.00721 3.13451 -3.14030 0.00142 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00021 -0.00024 0.00020 -0.00025 0.00002 0.00002 0.00002 -0.00057 -0.00051 -0.00055 -0.00023 -0.00017 -0.00021 0.00050 0.00056 0.00054 0.00017 0.00023 0.00021 0.00021 0.00016 0.00022 0.00025 0.00020 0.00026 0.00023 0.00019 0.00024 -0.00016 -0.00020 -0.00018 -0.00022 -0.00025 -0.00023 -0.00024 -0.00027 -0.00026 0.00001 -0.00004 0.00003 -0.00002 0.00007 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00005 0.00000 -0.00005 0.00000 -0.00000 -0.00002 -0.00000 -0.00003 0.00000 0.00000 0.00003 0.00004 0.00006 0.00006 0.00004 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00002 -0.00004 0.00001 0.00005 -0.00004 0.00001 0.00005 -0.00004 -0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00004 0.00005 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00021 -0.00024 0.00020 -0.00025 0.00002 0.00002 0.00002 -0.00057 -0.00051 -0.00055 -0.00023 -0.00017 -0.00021 0.00050 0.00056 0.00054 0.00017 0.00023 0.00021 0.00021 0.00016 0.00022 0.00025 0.00020 0.00026 0.00023 0.00019 0.00024 -0.00016 -0.00020 -0.00018 -0.00022 -0.00025 -0.00023 -0.00024 -0.00027 -0.00026 0.00001 -0.00004 0.00003 -0.00002 0.00007 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00005 0.00000 -0.00005 0.00000 -0.00000 -0.00002 -0.00000 -0.00003 0.00000 0.00000 0.00003 0.00004 0.00006 0.00006 0.00004 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 2.29330 2.53765 2.72782 2.68340 2.06917 2.07686 2.07697 2.82249 2.81963 2.08542 2.93487 2.07771 2.06887 2.93556 2.72978 2.08538 2.07794 2.60528 2.26661 2.67760 2.66277 2.27384 2.63504 2.68793 2.47003 2.63972 2.63985 2.63279 2.05850 2.63295 2.05931 2.63606 2.06184 2.63588 2.06182 2.06176 2.15397 2.17088 1.95833 2.02065 1.85778 1.93432 1.93447 1.91996 1.91996 1.89736 2.34130 2.28552 1.65191 1.97344 1.51493 2.05303 1.95253 1.90660 2.03854 1.98225 1.56937 2.03085 1.98113 1.86267 2.03189 1.51562 1.97398 2.05241 1.95175 2.03914 1.90633 2.28266 1.80068 2.19984 2.20784 1.87976 2.19558 1.90316 2.18410 2.19589 1.85457 2.16633 2.13025 1.98660 2.08707 2.08791 2.10821 2.08160 2.09490 2.10666 2.08221 2.09613 2.10483 2.10197 2.08348 2.09771 2.10129 2.08374 2.09813 2.09097 2.09625 2.09596 -0.00247 3.14049 -3.07192 -0.05838 0.06829 3.08183 -3.13931 -1.05192 1.05642 -1.45667 2.86406 0.79211 1.78185 -0.18061 -2.25256 -2.86896 1.45225 -0.79608 0.18056 -1.78140 2.25345 -1.84758 0.17283 2.26244 2.45280 -1.80998 0.27963 0.23776 2.25817 -1.93541 -0.17300 1.81059 -2.25814 1.84842 -2.45118 -0.23672 -2.26171 -0.27811 1.93634 2.24350 -0.90378 0.01039 -3.13689 -2.22199 0.91391 -3.14105 -0.00838 0.00152 3.13419 3.13670 0.00037 -0.00399 -3.14031 3.13835 0.00575 -0.00280 -3.13540 0.00293 -3.13822 2.43402 -0.70673 -0.71798 2.42447 -3.13853 -0.00209 3.13585 0.00131 -0.00660 -3.14114 3.13349 -0.00189 -0.00724 3.14056 0.01368 -3.13572 -3.13502 -0.00124 0.01417 -3.13586 -3.13367 -0.00051 -0.00688 3.13458 -3.14059 0.00087 -0.00721 3.13451 -3.14030 0.00142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.002243 0.000499 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.940660e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 3 4 4 4 8 8 9 9 9 11 11 11 13 13 17 17 17 18 18 18 19 22 24 24 25 25 26 26 27 27 29 29 31 2 3 8 4 5 6 7 9 13 10 11 16 12 13 23 14 15 19 21 23 19 20 22 24 23 25 26 27 28 29 30 31 32 31 33 34 1.2136 1.3429 1.4435 1.42 1.095 1.099 1.0991 1.4936 1.4921 1.1036 1.5531 1.0995 1.0948 1.5534 1.4445 1.1035 1.0996 1.3787 1.1994 1.4169 1.4091 1.2033 1.3944 1.4224 1.3071 1.3969 1.3969 1.3932 1.0893 1.3933 1.0897 1.3949 1.0911 1.3948 1.0911 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 19 19 21 19 19 20 17 17 18 18 11 11 17 19 19 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 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 18 18 18 19 19 19 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 3 8 8 4 5 6 7 6 7 7 9 13 13 10 11 16 11 16 16 12 13 23 13 23 23 11 14 15 14 15 15 21 23 23 20 22 22 18 24 24 23 17 22 22 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 123.4135 124.3822 112.2043 115.7744 106.4428 110.8281 110.8368 110.0057 110.0056 108.7106 134.1482 130.9507 94.6478 113.0709 86.801 117.6286 111.874 109.2397 116.7973 113.5767 89.9178 116.3562 113.5125 106.7238 116.4167 86.8402 113.1017 117.5934 111.8292 116.8316 109.2244 130.7868 103.1714 126.0419 126.4997 107.7025 125.7978 109.0431 125.1399 125.8148 106.2589 124.1219 122.0536 113.8238 119.58 119.6285 120.7915 119.2668 120.0289 120.703 119.3017 120.0995 120.5978 120.4337 119.3747 120.1901 120.395 119.3893 120.2139 119.8041 120.1063 120.0897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 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 23 23 23 9 9 12 12 13 13 21 21 23 23 19 19 21 21 20 20 22 22 19 20 17 17 18 18 18 18 19 19 26 26 19 19 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 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 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 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 23 23 23 23 23 23 19 19 19 19 23 23 23 23 19 19 19 19 22 22 24 24 24 24 23 23 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 4 4 9 13 9 13 5 6 7 10 11 16 10 11 16 11 14 15 11 14 15 12 13 23 12 13 23 12 13 23 8 14 15 8 14 15 8 14 15 17 22 17 22 17 22 18 24 18 24 11 22 11 22 17 24 17 24 23 23 25 26 25 26 11 17 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 -0.142 179.9358 -176.0205 -3.3314 3.9009 176.59 -179.8702 -60.2719 60.5269 -83.4281 164.1279 45.4164 102.1054 -10.3386 -129.0501 -164.408 83.1762 -45.6428 10.3357 -102.0801 129.1009 -105.8706 9.893 129.6154 140.5205 -103.7159 16.0065 13.6091 129.3727 -110.9049 -9.9028 103.7505 -129.3713 105.9187 -140.4279 -13.5498 -129.5726 -15.9192 110.9589 128.5423 -51.7803 0.5934 -179.7292 -127.315 52.3624 -179.9689 -0.4813 0.0867 179.5743 179.7222 0.0211 -0.2257 -179.9268 179.8142 0.331 -0.1604 -179.6437 0.1678 -179.8071 139.4572 -40.4947 -41.1401 138.908 -179.8273 -0.1193 179.6706 0.0748 -0.3781 -179.9739 179.5362 -0.1077 -0.4151 179.941 0.7838 -179.664 -179.6233 -0.071 0.8116 -179.6716 -179.5463 -0.0295 -0.3941 179.5984 -179.9427 0.0498 -0.4133 179.5943 -179.9261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 34 34 34 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 TetraHydroFuran 7.425700 1.974025 0.000000 1.213563 0.000000 1.342865 2.251853 0.000000 2.340512 2.642002 1.419997 0.000000 3.234036 3.710120 2.023745 1.094959 0.000000 2.649542 2.641797 2.081838 1.099026 1.797272 0.000000 2.651515 2.643606 2.081989 1.099085 1.797318 1.786287 0.000000 1.443495 2.352637 2.313451 3.621923 4.336308 3.984379 3.986337 0.000000 2.705155 3.786360 2.997235 4.416961 4.839418 4.930165 4.904944 1.493592 0.000000 3.233633 4.323841 3.346913 4.718201 5.029319 5.092807 5.402442 2.177260 1.103556 0.000000 3.519442 4.304663 4.228506 5.609743 6.187134 6.053694 5.930098 2.093788 1.553069 2.215161 0.000000 4.067832 4.803198 4.729905 6.066890 6.617667 6.641127 6.233775 2.772740 2.229519 3.067907 1.094796 0.000000 2.670809 3.109871 3.767144 4.992862 5.787305 5.247869 5.227523 1.492078 2.195058 2.840033 1.553439 2.229067 0.000000 3.193652 3.474518 4.313947 5.474769 6.294475 5.526627 5.817397 2.176278 2.839973 3.119646 2.214912 3.066803 1.103534 0.000000 3.056205 3.170112 4.263244 5.342445 6.221251 5.618587 5.357078 2.226059 3.082299 3.874288 2.272516 2.497640 1.099603 1.796112 0.000000 3.107831 4.251806 3.035601 4.383929 4.623152 5.099695 4.803719 2.227725 1.099481 1.796200 2.271684 2.497838 3.082017 3.874013 3.776989 0.000000 6.016650 6.755057 6.667329 8.074191 8.567762 8.487114 8.444996 4.574814 3.731622 3.870706 2.527985 2.557467 3.725285 3.860932 4.210240 4.219505 0.000000 6.381504 7.087650 6.996970 8.352434 8.828389 8.519962 8.943503 5.037354 4.313491 3.897057 3.555366 4.190352 4.314812 3.898186 5.087965 5.085826 2.270216 0.000000 6.893526 7.618341 7.527212 8.929005 9.401120 9.233675 9.407737 5.466074 4.622808 4.463156 3.591844 3.859569 4.617591 4.454377 5.204271 5.211929 1.378657 1.409077 0.000000 7.184838 7.853270 7.762733 9.065359 9.515712 9.127343 9.734858 5.927426 5.264397 4.679417 4.662594 5.368408 5.268254 4.684752 6.071102 6.065191 3.432742 1.203265 2.334603 0.000000 6.424908 7.143323 7.060185 8.445951 8.928718 8.970158 8.693124 5.025209 4.192233 4.563882 2.941668 2.486159 4.182033 4.549514 4.433752 4.449854 1.199440 3.448576 2.345162 4.580050 0.000000 4.988492 5.713937 5.626697 6.976715 7.490845 7.150667 7.556098 3.659366 3.041751 2.675811 2.408169 3.266212 3.047233 2.683816 3.942441 3.934955 2.283050 1.394401 2.263793 2.314092 3.422776 0.000000 4.726251 5.485449 5.398722 6.796479 7.325424 7.140092 7.230091 3.288969 2.547685 2.639048 1.444540 2.048278 2.548837 2.639650 3.285392 3.283525 1.416926 2.161804 2.190575 3.323921 2.333719 1.307083 0.000000 8.301581 9.016551 8.921988 10.329875 10.777005 10.651736 10.797282 6.868056 5.982498 5.816315 4.932599 5.040367 5.977862 5.808415 6.472327 6.479380 2.486219 2.520783 1.422391 2.963000 2.991779 3.641945 3.580123 0.000000 9.172606 9.790220 9.875690 11.257310 11.756716 11.474227 11.748685 7.771828 7.031830 6.793194 5.950393 6.161775 6.776692 6.412970 7.239406 7.646374 3.642812 3.051822 2.436410 3.021254 4.215846 4.342477 4.555851 1.396879 0.000000 8.962222 9.756002 9.476515 10.896420 11.263941 11.335348 11.324303 7.522188 6.480244 6.393570 5.496267 5.376318 6.737496 6.759827 7.183370 6.763512 3.018492 3.674337 2.437071 4.186653 3.056352 4.629698 4.304068 1.396950 2.429117 0.000000 10.531688 11.156806 11.216035 12.607518 13.083907 12.848629 13.089536 9.119279 8.328902 8.097206 7.240408 7.353908 8.116986 7.784224 8.530595 8.874851 4.825505 4.406910 3.707193 4.268422 5.193598 5.714535 5.868015 2.407317 1.393214 2.793163 0.000000 8.902636 9.435645 9.672704 11.013666 11.566543 11.130677 11.527249 7.557188 6.976616 6.687699 5.909407 6.271651 6.517483 5.992276 6.994290 7.718635 3.892193 2.815614 2.660441 2.552196 4.650580 4.078587 4.521207 2.158896 1.089311 3.413697 2.162735 0.000000 10.349150 11.124864 10.868971 12.288891 12.647352 12.726254 12.711640 8.907787 7.872309 7.769818 6.872501 6.710073 8.081523 8.068181 8.478400 8.132298 4.373957 4.858944 3.707991 5.159369 4.306720 5.935938 5.675149 2.407880 2.793979 1.393299 2.413642 3.883262 0.000000 8.515176 9.373759 8.937324 10.350782 10.662104 10.876361 10.748452 7.096113 5.955218 5.948878 5.070742 4.823747 6.446295 6.635544 6.892352 6.084450 2.789256 3.919794 2.662889 4.628630 2.583997 4.606290 4.061393 2.160067 3.414568 1.089740 3.882881 4.309893 2.162060 0.000000 11.066830 11.768502 11.670201 13.084143 13.497052 13.428829 13.535539 9.628142 8.700973 8.529506 7.641339 7.593568 8.696370 8.521692 9.085603 9.092866 5.124029 5.158152 4.205197 5.196128 5.234442 6.394609 6.340834 2.782806 2.419873 2.419398 1.394943 3.410445 1.394850 3.409790 0.000000 11.271473 11.836084 12.001389 13.372479 13.880153 13.547655 13.868583 9.885918 9.179259 8.910484 8.081191 8.253924 8.836665 8.402762 9.232659 9.790676 5.748257 5.093066 4.583706 4.763491 6.171741 6.421752 6.697442 3.394859 2.150064 3.884235 1.091078 2.484638 3.404491 4.973941 2.160335 0.000000 10.965218 11.782183 11.416621 12.831593 13.137319 13.339383 13.225853 9.535221 8.428832 8.373263 7.485610 7.208544 8.778464 8.868040 9.146689 8.561746 5.062233 5.780197 4.584588 6.138209 4.801190 6.770353 6.393624 3.395386 3.885041 2.150290 3.404657 4.974313 1.091069 2.483451 2.160497 4.309124 0.000000 12.153171 12.851060 12.751780 14.167044 14.569969 14.518229 14.613709 10.713480 9.776683 9.604144 8.716081 8.633398 9.772069 9.596326 10.134816 10.142152 6.192949 6.226813 5.296234 6.194338 6.233692 7.479919 7.427710 3.873843 3.407780 3.407343 2.159410 4.311633 2.159149 4.310744 1.091037 2.490885 2.490905 0.000000 1.1753781 0.1127736 0.1085702 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= 370 370 370 370 370 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -1005.27319380252 -1005.27319380 1 1.0203 9.961081406817e+02 -5.482580334391e+03 1.910352813433e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763652074 LenY= 14763507233 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1.0203 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. 10399 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=4203478088. 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= 64620 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 2.42D+02 5.41D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 3.26D+01 8.73D-01. 102 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 2.04D+00 3.72D-01. 102 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 4.57D-02 2.98D-02. 102 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 5.10D-04 2.71D-03. 102 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 4.70D-06 1.59D-04. 100 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 2.65D-08 1.23D-05. 58 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 1.35D-10 7.24D-07. 8 vectors produced by pass 8 Test12= 4.26D-14 1.00D-09 XBig12= 8.39D-13 6.24D-08. 3 vectors produced by pass 9 Test12= 4.26D-14 1.00D-09 XBig12= 6.91D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.52D-15 Solved reduced A of dimension 781 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.34 Bohr**3. 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