Gaussian 16 GINC-MAGINET207 SOLE TitleCard Required ES64L-G16RevA.03 17-Nov-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 UB3LYP Gen FOpt #p opt freq b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=n,n-DiMethylFormamide,pcm) nosymm pop=(Orbitals=20) 453.8106999999999 -1 2 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;28;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;;/rA:28nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1Cl0/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;;/rC:-2.2945,.25,.0295;-.8632,.3673,-.0442;-.2435,1.5852,-.0306;-1.0519,2.777,.0681;-2.4133,2.6343,.1498;-3.014,-.9418,.0248;-2.4504,-2.2625,-.0524;-3.2389,-3.3785,-.0514;-4.6711,-3.2193,.0367;-5.1798,-1.9491,.1242;-.2691,-.5463,-.1134;.8452,1.6562,-.0905;-.6056,3.7722,.0771;-3.0552,3.5145,.233;-1.3646,-2.3618,-.1131;-2.7938,-4.3744,-.1123;-5.3435,-4.078,.0357;-6.2581,-1.7922,.2027;-4.4317,-.8033,.1208;-3.0781,1.4388,.1318;-5.1729,1.1717,.3063;-5.3078,1.2646,2.1628;-7.0274,.6952,.1507;-5.6215,3.0318,.1401;-5.3739,1.3136,3.337;-8.1504,.3709,.05;-5.8629,4.1746,.0303;-5.201,1.1842,-2.6605;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,20,19,25,26,27,21;28/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(14,15)(16,17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,16.1,17.1,18.1,19.5; g16 /home/programes/qq/gaussian/g16.A03/g16/l1.exe "/home/qq/sole/POM/photo-CO2-Rebpy_boost/Gau-5779.inp" -scrdir="/home/qq/sole/POM/photo-CO2-Rebpy_boost/" mem=20GB chk=re-bpy-co3-cl-1e.chk #p opt freq b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solv 1/18=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=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=148,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=148/2 6/7=2,8=2,9=2,10=2,28=1,96=20/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=148,74=-5,82=7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=148/2 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=1,96=20/1 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14 14 187 12 12 12 16 16 16 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 186.9560000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 34.9688527 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 2 2 5 0 0 0 0 0 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/programes/qq/gaussian/g16.A03/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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 19 20 21 21 21 21 22 23 24 2 6 20 3 11 4 12 5 13 14 20 7 19 8 15 9 16 10 17 18 19 21 21 22 23 24 28 25 26 27 1.438 1.3921 1.4275 1.3665 1.092 1.4435 1.0926 1.3713 1.0907 1.0925 1.368 1.438 1.4277 1.3665 1.092 1.4436 1.0926 1.3711 1.0907 1.0925 1.3683 2.1176 2.1189 1.8637 1.9211 1.9207 2.9669 1.1771 1.1731 1.1731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 14 1 1 7 6 6 8 7 7 9 8 8 10 9 9 18 6 6 10 1 1 5 19 19 19 19 20 20 20 22 22 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 6 20 20 3 11 11 4 12 12 5 13 13 14 20 20 7 19 19 8 15 15 9 16 16 10 17 17 18 19 19 10 21 21 5 21 21 20 22 23 28 22 24 28 23 24 24 28 28 125.7346 118.824 115.4379 121.5724 118.4566 119.971 118.8501 120.6165 120.5332 118.3051 121.6485 120.0463 120.2681 124.9321 114.7994 125.7265 115.4615 118.8084 121.5903 118.44 119.9698 118.8494 120.6166 120.5335 118.299 121.655 120.046 120.253 124.9409 114.806 117.5059 116.3544 126.1103 117.5116 116.331 126.1248 76.3708 99.1527 95.7109 85.3945 98.4691 95.8329 85.7834 91.3289 91.2038 90.4428 84.8901 84.6722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 19 20 22 21 21 21 19 20 22 21 21 21 21 21 21 22 23 24 21 21 21 22 23 24 24 23 28 25 26 27 24 23 28 25 26 27 20 19 19 13 9 4 20 19 19 13 9 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.2037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.0816 184.5472 179.4264 178.2922 178.3645 170.4711 188.8473 176.6606 180.9493 180.1977 179.6517 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 6 6 20 20 2 2 20 20 2 2 6 6 1 1 11 11 2 2 12 12 3 3 13 13 4 4 14 14 1 1 19 19 1 1 7 7 6 6 15 15 7 7 16 16 8 8 17 17 9 9 18 18 6 6 6 6 10 10 10 10 1 1 1 1 5 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 2 2 2 6 6 6 6 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 19 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 11 3 11 7 19 7 19 5 21 5 21 4 12 4 12 5 13 5 13 14 20 14 20 1 21 1 21 8 15 8 15 10 21 10 21 9 16 9 16 10 17 10 17 18 19 18 19 6 21 6 21 20 22 23 28 20 22 23 28 19 22 24 28 19 22 24 28 -179.8755 0.1852 -0.5975 179.4632 0.1057 179.3958 -179.1938 0.0963 0.1956 -177.8539 179.5466 1.4971 0.361 -179.8126 -179.7006 0.1259 0.2633 -179.6494 -179.5633 0.524 179.5514 -0.6979 -0.5344 179.2163 0.4574 178.2931 -179.7798 -1.9441 -179.9626 0.0207 0.7689 -179.2478 -179.7977 -1.6482 -0.4554 177.694 -0.3384 179.9069 179.6786 -0.0762 -0.3868 179.6566 179.3681 -0.5884 -179.3744 0.7242 0.5828 -179.3185 -0.2904 -178.2377 179.8035 1.8561 1.8325 -94.7384 172.9852 88.601 179.8008 83.2298 -9.0465 -93.4308 -1.7809 95.6526 -172.2521 -88.0559 -179.6391 -82.2056 9.8898 94.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 23 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00490 0.00606 0.00888 0.01425 0.01516 0.01720 0.01828 0.01841 0.01883 0.01937 0.02020 0.02023 0.02068 0.02153 0.02167 0.02252 0.02260 0.02280 0.02306 0.03621 0.04574 0.04693 0.04833 0.06135 0.06873 0.07732 0.08294 0.10767 0.11513 0.13023 0.14258 0.15609 0.15726 0.15988 0.15999 0.16000 0.16000 0.16001 0.16009 0.16061 0.17164 0.18750 0.21934 0.22000 0.22128 0.22594 0.23358 0.24459 0.24739 0.24862 0.24923 0.26282 0.29509 0.32533 0.34513 0.34525 0.34545 0.34576 0.34584 0.34667 0.34735 0.34821 0.35952 0.37058 0.38695 0.39140 0.39299 0.45234 0.47463 0.47599 0.48900 0.50170 0.51282 0.51506 0.94713 1.16442 1.19563 1.46442 -9.92211519e-08 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 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 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 2.68886 2.69997 2.63653 2.60060 2.05903 2.68626 2.06266 2.60896 2.05914 2.06184 2.56154 2.68884 2.63617 2.60063 2.05884 2.68617 2.06265 2.60883 2.05913 2.06182 2.56141 4.17164 4.17462 3.55785 3.62219 3.62264 5.27113 2.20812 2.20242 2.20245 2.16841 2.08323 2.03152 2.10746 2.08347 2.09225 2.07957 2.09907 2.10455 2.06230 2.12586 2.09502 2.10579 2.16273 2.01466 2.16830 2.03198 2.08290 2.10774 2.08308 2.09236 2.07950 2.09921 2.10447 2.06204 2.12609 2.09505 2.10553 2.16297 2.01467 2.07118 2.03126 2.18040 2.07104 2.03054 2.18152 1.29827 1.65453 1.70087 1.45567 1.65040 1.70017 1.46585 1.58767 1.58618 1.57497 1.57560 1.58412 2.99844 2.99914 3.11021 3.13699 3.10831 3.10753 3.05078 3.22909 3.15941 3.15137 3.14705 3.13658 -3.13008 0.01031 0.00315 -3.13965 -0.00947 3.12736 3.14026 -0.00608 -0.00880 3.11955 3.12507 -0.02977 0.00289 -3.14134 -3.13749 0.00147 -0.00323 3.13977 3.14101 0.00082 -3.14151 -0.00272 -0.00129 3.13749 0.00878 -3.11832 -3.13548 0.02060 3.13523 -0.00836 -0.00148 3.13812 -3.12934 0.03906 0.00775 -3.10705 -0.00407 3.13883 3.13953 -0.00075 0.00334 -3.14047 -3.13957 -0.00019 3.14119 0.00323 0.00177 -3.13619 -0.00881 3.10350 3.13625 -0.03463 -0.04032 -1.67055 3.01377 1.45322 3.12995 1.49972 -0.09914 -1.65969 0.03706 1.67272 -3.01373 -1.44313 -3.11872 -1.48306 0.11368 1.68428 -0.00001 -0.00006 -0.00000 -0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00006 0.00005 0.00002 0.00001 0.00001 0.00004 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00004 0.00003 0.00001 0.00009 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00004 0.00003 0.00001 0.00009 0.00001 0.00001 0.00001 0.00001 0.00002 0.00011 0.00009 0.00001 -0.00003 -0.00004 -0.00019 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00005 -0.00004 -0.00005 0.00007 0.00001 -0.00006 0.00008 0.00002 -0.00009 -0.00003 -0.00005 0.00001 0.00004 0.00004 -0.00002 -0.00004 0.00001 0.00010 -0.00000 0.00002 -0.00000 0.00004 0.00001 0.00006 -0.00002 -0.00005 0.00006 0.00001 0.00002 -0.00003 0.00004 -0.00006 0.00008 -0.00001 -0.00003 0.00003 -0.00007 -0.00001 -0.00000 -0.00001 0.00005 0.00004 0.00000 0.00005 0.00001 0.00006 0.00001 -0.00002 -0.00004 -0.00007 0.00003 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0.00000 -0.00009 0.00004 -0.00001 0.00004 0.00002 0.00002 -0.00027 0.00012 0.00004 -0.00007 0.00002 -0.00006 -0.00011 0.00002 -0.00048 0.00001 0.00007 0.00003 0.00010 0.00012 0.00011 0.00010 0.00009 0.00003 -0.00011 0.00005 -0.00009 -0.00002 -0.00000 -0.00009 -0.00007 -0.00005 0.00001 -0.00006 -0.00001 0.00010 0.00011 0.00005 0.00005 -0.00010 0.00006 -0.00009 0.00006 0.00001 -0.00006 0.00002 -0.00005 -0.00006 -0.00004 -0.00007 -0.00005 0.00001 0.00003 0.00008 0.00010 0.00001 -0.00004 -0.00001 -0.00006 -0.00012 -0.00006 -0.00007 -0.00001 0.00009 0.00007 0.00014 0.00012 -0.00000 -0.00011 -0.00002 -0.00005 0.00002 -0.00009 0.00000 -0.00003 0.00005 0.00010 0.00013 0.00010 -0.00010 -0.00005 -0.00003 -0.00005 0.00002 -0.00019 0.00000 -0.00009 0.00001 -0.00002 -0.00001 -0.00006 -0.00001 0.00000 -0.00000 0.00003 -0.00002 -0.00009 0.00002 -0.00002 -0.00001 -0.00006 -0.00001 0.00000 -0.00002 0.00017 0.00009 0.00003 -0.00006 -0.00006 -0.00019 0.00002 0.00004 0.00005 0.00005 -0.00006 0.00002 0.00006 -0.00007 0.00002 -0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00004 -0.00003 0.00002 0.00005 -0.00008 0.00006 -0.00006 0.00000 -0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00004 -0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00006 0.00015 0.00005 -0.00012 0.00020 0.00008 -0.00015 -0.00013 -0.00005 -0.00008 0.00008 0.00003 0.00002 -0.00001 0.00003 -0.00018 0.00011 0.00006 -0.00008 0.00005 -0.00005 -0.00005 -0.00000 -0.00053 0.00007 0.00009 0.00004 0.00007 0.00016 0.00005 0.00018 0.00007 -0.00000 -0.00008 -0.00002 -0.00010 -0.00002 -0.00001 -0.00004 -0.00003 -0.00005 0.00006 -0.00005 0.00006 0.00012 0.00009 0.00001 -0.00002 -0.00006 0.00002 -0.00009 -0.00000 -0.00009 -0.00012 0.00002 -0.00001 0.00002 -0.00001 -0.00008 -0.00011 0.00002 0.00003 0.00005 0.00005 0.00000 -0.00010 -0.00000 -0.00011 -0.00017 -0.00006 -0.00006 0.00004 0.00010 0.00014 0.00020 0.00024 -0.00003 -0.00019 -0.00008 -0.00014 -0.00006 -0.00023 -0.00012 -0.00018 0.00007 0.00017 0.00015 0.00015 -0.00001 0.00008 0.00007 0.00006 2.68887 2.69978 2.63653 2.60051 2.05905 2.68625 2.06265 2.60889 2.05913 2.06184 2.56154 2.68887 2.63615 2.60054 2.05885 2.68615 2.06264 2.60878 2.05912 2.06183 2.56140 4.17181 4.17471 3.55788 3.62213 3.62258 5.27094 2.20814 2.20246 2.20250 2.16846 2.08317 2.03153 2.10752 2.08340 2.09227 2.07956 2.09909 2.10453 2.06228 2.12585 2.09505 2.10578 2.16277 2.01463 2.16832 2.03203 2.08282 2.10781 2.08302 2.09236 2.07950 2.09923 2.10446 2.06201 2.12609 2.09508 2.10553 2.16301 2.01464 2.07118 2.03124 2.18042 2.07104 2.03055 2.18151 1.29821 1.65468 1.70092 1.45556 1.65060 1.70025 1.46571 1.58754 1.58613 1.57489 1.57568 1.58414 2.99846 2.99913 3.11024 3.13681 3.10842 3.10759 3.05070 3.22915 3.15936 3.15132 3.14705 3.13606 -3.13001 0.01040 0.00319 -3.13959 -0.00932 3.12742 3.14044 -0.00601 -0.00880 3.11947 3.12505 -0.02987 0.00287 -3.14135 -3.13753 0.00144 -0.00327 3.13983 3.14096 0.00087 -3.14139 -0.00263 -0.00128 3.13748 0.00872 -3.11830 -3.13557 0.02059 3.13514 -0.00848 -0.00146 3.13811 -3.12932 0.03904 0.00767 -3.10716 -0.00405 3.13886 3.13958 -0.00070 0.00334 -3.14057 -3.13957 -0.00030 3.14103 0.00317 0.00171 -3.13615 -0.00871 3.10364 3.13645 -0.03440 -0.04035 -1.67075 3.01369 1.45308 3.12989 1.49949 -0.09926 -1.65987 0.03712 1.67289 -3.01358 -1.44298 -3.11874 -1.48297 0.11374 1.68434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000013 0.000881 0.000187 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.815257e-08 Optimization completed. -- 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 19 20 21 21 21 21 22 23 24 2 6 20 3 11 4 12 5 13 14 20 7 19 8 15 9 16 10 17 18 19 21 21 22 23 24 28 25 26 27 1.4229 1.4288 1.3952 1.3762 1.0896 1.4215 1.0915 1.3806 1.0897 1.0911 1.3555 1.4229 1.395 1.3762 1.0895 1.4215 1.0915 1.3805 1.0896 1.0911 1.3554 2.2075 2.2091 1.8827 1.9168 1.917 2.7894 1.1685 1.1655 1.1655 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 14 1 1 7 6 6 8 7 7 9 8 8 10 9 9 18 6 6 10 1 1 5 19 19 19 19 20 20 20 22 22 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 6 20 20 3 11 11 4 12 12 5 13 13 14 20 20 7 19 19 8 15 15 9 16 16 10 17 17 18 19 19 10 21 21 5 21 21 20 22 23 28 22 24 28 23 24 24 28 28 124.2407 119.3602 116.3974 120.7487 119.3739 119.8773 119.1504 120.2677 120.5818 118.1612 121.8029 120.0358 120.6528 123.9153 115.4317 124.2343 116.4238 119.3414 120.7649 119.3518 119.8832 119.1466 120.276 120.5774 118.1462 121.8162 120.0374 120.6382 123.9292 115.4323 118.6697 116.3828 124.9278 118.662 116.3415 124.9917 74.3853 94.7978 97.4528 83.404 94.5611 97.4125 83.987 90.967 90.8812 90.2389 90.2753 90.7633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 19 20 22 21 21 21 19 20 22 21 21 21 21 21 22 23 24 21 21 21 22 23 24 23 28 25 26 27 24 23 28 25 26 20 19 19 13 9 4 20 19 19 13 9 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.7978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.8382 178.2018 179.7363 178.093 178.0484 174.797 185.0134 181.0208 180.5604 180.3129 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 6 6 20 20 2 2 20 20 2 2 6 6 1 1 11 11 2 2 12 12 3 3 13 13 4 4 14 14 1 1 19 19 1 1 7 7 6 6 15 15 7 7 16 16 8 8 17 17 9 9 18 18 6 6 6 6 10 10 10 10 1 1 1 1 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 2 2 2 2 6 6 6 6 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 19 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 11 3 11 7 19 7 19 5 21 5 21 4 12 4 12 5 13 5 13 14 20 14 20 1 21 1 21 8 15 8 15 10 21 10 21 9 16 9 16 10 17 10 17 18 19 18 19 6 21 6 21 20 22 23 28 20 22 23 28 19 22 24 28 19 22 24 -179.3402 0.5907 0.1803 -179.8888 -0.5428 179.1848 179.9238 -0.3486 -0.504 178.7371 179.0534 -1.7055 0.1657 -179.9853 -179.7649 0.0841 -0.185 179.8954 179.9665 0.0469 -179.9952 -0.156 -0.0741 179.7651 0.5032 -178.6666 -179.6499 1.1802 179.6356 -0.4788 -0.0845 179.801 -179.2979 2.2377 0.4438 -178.0206 -0.2332 179.8417 179.8819 -0.0432 0.1911 -179.9357 -179.8841 -0.0108 179.977 0.1854 0.1015 -179.6902 -0.5048 177.8173 179.6937 -1.9843 -2.3103 -95.7157 172.6763 83.2635 179.3331 85.9277 -5.6803 -95.0931 2.1231 95.84 -172.6738 -82.685 -178.6897 -84.9729 6.5134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 21 lanl2dz F 1 1.00 8.6900000000e-01 1.0000000000e+00 1 2 3 4 5 6 7 8 9 10 22 23 24 25 26 27 19 20 11 12 13 14 15 16 17 18 28 cc-pVDZ 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 75 15 G and up 1 2 2 2 2 2 1833.8143836 414.0589456 59.0349540 11.9177094 3.6531764 1.2764184 -0.14971040 -1669.25557810 -346.66611290 -96.66848920 -11.07385670 -0.57985520 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 247.0023085 631.7195767 249.2800441 84.2947315 23.0407912 4.2997111 4.0974390 3.14971040 45.29699690 1116.42795850 793.64190650 318.20991930 586.31050250 -475.69041640 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 193.6897726 56.9308394 18.7227602 3.7340020 3.5127483 2.14971040 64.22957360 218.85046070 344.41891680 -260.47272670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 126.2340824 80.7090826 42.5529714 13.4074494 3.6904228 3.14971040 46.57148680 304.38345950 157.15896520 48.57012110 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 112.7786459 56.7815968 28.5831966 8.5734158 2.0892721 3.95696100 52.35867810 236.03408240 116.57872660 11.10505300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 8 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 17 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 47 504 IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 28 28 28 1.00e+00 60 F Grimme-D3(BJ) -0.0846332785 PCM UFF Total charges None On-the-fly selection n,n-DiMethylFormamide 37.219000 2.046330 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 0 453.8106999999999 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;28;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;;/rA:28nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1Cl0/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;;/rC:-2.2945,.25,.0295;-.8632,.3673,-.0442;-.2435,1.5852,-.0306;-1.0519,2.777,.0681;-2.4133,2.6343,.1498;-3.014,-.9418,.0248;-2.4504,-2.2625,-.0524;-3.2389,-3.3785,-.0514;-4.6711,-3.2193,.0367;-5.1798,-1.9491,.1242;-.2691,-.5463,-.1134;.8452,1.6562,-.0905;-.6056,3.7722,.0771;-3.0552,3.5145,.233;-1.3646,-2.3618,-.1131;-2.7938,-4.3744,-.1123;-5.3435,-4.078,.0357;-6.2581,-1.7922,.2027;-4.4317,-.8033,.1208;-3.0781,1.4388,.1318;-5.1729,1.1717,.3063;-5.3078,1.2646,2.1628;-7.0274,.6952,.1507;-5.6215,3.0318,.1401;-5.3739,1.3136,3.337;-8.1504,.3709,.05;-5.8629,4.1746,.0303;-5.201,1.1842,-2.6605;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,20,19,25,26,27,21;28/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(14,15)(16,17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,16.1,17.1,18.1,19.5; 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AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;28;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;;/rA:28nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1Cl0/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;;/rC:-2.3019,.2767,.0311;-.8841,.3564,-.0587;-.245,1.5749,-.0351;-1.0195,2.7609,.0844;-2.392,2.6371,.1683;-3.0403,-.9465,.0275;-2.4505,-2.2371,-.0777;-3.2308,-3.3706,-.0664;-4.6408,-3.2393,.057;-5.1702,-1.9682,.1571;-.3018,-.5604,-.146;.8431,1.6269,-.1048;-.5583,3.7478,.1092;-3.0255,3.5205,.2609;-1.3684,-2.3239,-.1698;-2.7702,-4.3566,-.1502;-5.2995,-4.1072,.0718;-6.2469,-1.8203,.2531;-4.4262,-.8354,.1412;-3.0475,1.4509,.1406;-5.242,1.2139,.2301;-5.3221,1.2701,2.1103;-7.0985,.7469,.1326;-5.6961,3.0735,.1257;-5.362,1.2982,3.2778;-8.2169,.4258,.0659;-5.9335,4.2124,.0555;-5.0454,1.0676,-2.5485;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,20,19,25,26,27,21;28/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(14,15)(16,17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,16.1,17.1,18.1,19.5; 0.000000 1.422882 0.000000 2.433260 1.376179 0.000000 2.796149 2.412541 1.421509 0.000000 2.366040 2.743476 2.403996 1.380600 0.000000 1.428763 2.520661 3.764954 4.222695 3.644444 0.000000 2.520580 3.029877 4.404283 5.201339 4.880742 1.422874 0.000000 3.765066 4.404294 5.777091 6.519835 6.070546 2.433460 1.376193 0.000000 4.222998 5.201464 6.519875 7.008363 6.293002 2.796399 2.412461 1.421459 0.000000 3.644562 4.880675 6.070330 6.292728 5.378467 2.365914 2.743003 2.403709 1.380535 0.000000 2.175486 1.089594 2.138924 3.405722 3.832939 2.770979 2.726372 4.059942 5.103436 5.076950 0.000000 3.425274 2.144652 1.091515 2.188812 3.400089 4.660463 5.077297 6.447746 7.333434 7.010935 2.469123 0.000000 3.885185 3.411184 2.200140 1.089652 2.144621 5.310648 6.279702 7.605628 8.092562 7.344736 4.323384 2.551118 0.000000 3.331437 3.833992 3.406558 2.152319 1.091077 4.473104 5.796158 6.901975 6.953132 5.893804 4.923225 4.322714 2.482290 0.000000 2.770413 2.725957 4.059678 5.103072 5.076748 2.175153 1.089490 2.138912 3.405595 3.832360 2.061126 4.528093 6.131881 6.090059 0.000000 4.660522 5.077249 6.447753 7.333435 7.011193 3.425464 2.144747 1.091509 2.188716 3.399818 4.528222 6.990041 8.404894 7.892014 2.469315 0.000000 5.310946 6.279834 7.605674 8.092555 7.344984 3.885423 3.411203 2.200230 1.089646 2.144575 6.132251 8.404901 9.175062 7.961724 4.323422 2.551207 0.000000 4.473258 5.796125 6.901769 6.952860 5.893784 3.331272 3.833513 3.406224 2.152101 1.091070 6.090279 7.891754 7.961490 6.237163 4.922640 4.322380 2.482006 0.000000 2.400270 3.742502 4.829394 4.953972 4.024527 1.395000 2.432253 2.810586 2.414959 1.355442 4.143497 5.821363 5.997247 4.577117 3.415001 3.902087 3.387096 2.073126 0.000000 1.395192 2.432659 2.810747 2.414917 1.355506 2.400091 3.742416 4.829505 4.954220 4.024570 3.415605 3.902257 3.387099 2.073182 4.143074 5.821473 5.997463 4.577174 2.669853 0.000000 3.092240 4.450832 5.017083 4.499334 3.186216 3.091297 4.449353 5.015078 4.496977 3.183829 5.262643 6.108278 5.326538 3.199066 5.261268 6.106199 5.323820 3.196439 2.207538 2.209112 0.000000 3.798817 5.023454 5.520207 4.983882 3.771690 3.802404 5.033263 5.536078 5.001509 3.784835 5.800449 6.560732 5.730344 3.709249 5.809258 6.578928 5.750823 3.722276 3.018799 3.014355 1.882731 0.000000 4.820590 6.229535 6.905378 6.404094 5.072006 4.398602 5.527381 5.652647 4.683567 3.330306 6.926864 7.993683 7.195783 4.929309 6.508063 6.697760 5.177130 2.707483 3.105637 4.111724 1.916781 2.709343 0.000000 4.398950 5.529127 5.655624 4.687199 3.333070 4.819014 6.227124 6.902230 6.400748 5.069172 6.509754 6.701211 5.181816 2.711062 6.924415 7.990201 7.191841 4.926373 4.110001 3.106099 1.917021 2.707519 2.716552 0.000000 4.576905 5.663104 6.102102 5.585216 4.503626 4.581890 5.677524 6.125671 5.610927 4.521608 6.386138 7.074808 6.254272 4.415763 6.399567 7.102512 6.284992 4.433604 3.907178 3.901581 3.051181 1.168488 3.634725 3.633014 0.000000 5.916893 7.334105 8.054911 7.566696 6.231332 5.355536 6.353128 6.268244 5.120670 3.875812 7.979072 9.140792 8.348074 6.046889 7.383601 7.251506 5.390681 2.993468 3.995697 5.270567 3.081839 3.643050 1.165469 3.656227 4.384845 0.000000 5.355165 6.354324 6.270851 5.123955 3.877693 5.914817 7.331051 8.051152 7.562973 6.228399 7.384819 7.254802 5.395430 2.996149 7.975797 9.136545 8.343728 6.044081 5.268698 3.995204 3.082079 3.640407 3.656846 1.165487 4.381948 4.421753 0.000000 3.847921 4.901104 5.442331 5.099736 4.109129 3.835675 4.874335 5.399154 5.049914 4.068428 5.560918 6.399913 5.863497 4.241412 5.538991 6.352202 5.805922 4.199134 3.352484 3.371903 2.789362 4.671363 3.392046 3.405580 5.839382 4.159929 4.178428 0.000000 0.3301618 0.2695264 0.2025689 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 75. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 363 363 363 363 363 MxSgAt= 28 MxSgA2= 28. 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. Defaulting to unpruned grid for atomic number 75. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 363 363 363 363 363 MxSgAt= 28 MxSgA2= 28. 1 0.7570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C H H H H H H H H N N 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 14 14 0.00841 -0.00183 0.00468 0.01504 -0.00943 0.00857 -0.00196 0.00482 0.01495 -0.00938 -0.00045 -0.00115 -0.00209 0.00021 -0.00044 -0.00117 -0.00209 0.00020 0.03388 0.03380 9.44940 -2.06283 5.26438 16.90398 -10.60648 9.63751 -2.20277 5.41686 16.80840 -10.54442 -2.00101 -5.15223 -9.36420 0.92276 -1.94855 -5.21378 -9.33363 0.89832 10.94801 10.91953 3.37178 -0.73607 1.87846 6.03176 -3.78466 3.43890 -0.78600 1.93287 5.99765 -3.76251 -0.71401 -1.83844 -3.34138 0.32926 -0.69529 -1.86041 -3.33047 0.32054 3.90652 3.89636 3.15198 -0.68809 1.75601 5.63856 -3.53794 3.21473 -0.73476 1.80687 5.60668 -3.51724 -0.66746 -1.71860 -3.12356 0.30780 -0.64996 -1.73913 -3.11336 0.29965 3.65186 3.64236 0.8952 -0.4369 -0.0877 0.4399 0.8979 0.0169 0.0713 -0.0537 0.996 -0.0891 -0.0784 0.1675 -11.96 -10.519 22.479 -4.268 -3.753 8.021 -3.989 -3.509 7.498 1 C 13 -0.5478 0.8327 0.0815 0.8314 0.5526 -0.0577 0.0931 -0.0361 0.995 -0.0181 -0.0081 0.0262 -2.427 -1.088 3.515 -0.866 -0.388 1.254 -0.81 -0.363 1.173 2 C 13 0.7061 -0.7047 -0.0694 0.7055 0.7086 -0.0167 0.0609 -0.0372 0.9974 -0.0384 -0.0372 0.0756 -5.159 -4.988 10.147 -1.841 -1.78 3.621 -1.721 -1.664 3.385 3 C 13 0.8657 -0.496 -0.0672 0.4975 0.8675 0.0058 0.0554 -0.0385 0.9977 -0.0761 -0.0717 0.1478 -10.21 -9.623 19.832 -3.643 -3.434 7.077 -3.406 -3.21 6.615 4 C 13 0.0469 -0.0772 0.9959 -0.6829 0.7252 0.0883 0.729 0.6842 0.0187 -0.0295 0.0069 0.0226 -3.955 0.92 3.035 -1.411 0.328 1.083 -1.319 0.307 1.012 5 C 13 0.8033 -0.5892 -0.0872 0.5906 0.8069 -0.0118 0.0773 -0.042 0.9961 -0.0897 -0.079 0.1688 -12.042 -10.605 22.647 -4.297 -3.784 8.081 -4.017 -3.537 7.554 6 C 13 0.9924 -0.0965 -0.0763 0.1016 0.9927 0.0657 0.0694 -0.0729 0.9949 -0.0177 -0.0077 0.0254 -2.381 -1.034 3.414 -0.849 -0.369 1.218 -0.794 -0.345 1.139 7 C 13 0.9592 -0.2758 -0.0616 0.2779 0.9602 0.027 0.0517 -0.0431 0.9977 -0.0389 -0.0377 0.0766 -5.226 -5.055 10.281 -1.865 -1.804 3.669 -1.743 -1.686 3.429 8 C 13 0.8436 -0.5332 -0.0631 0.5345 0.8452 0.0033 0.0516 -0.0365 0.998 -0.0758 -0.0715 0.1473 -10.172 -9.589 19.761 -3.63 -3.422 7.051 -3.393 -3.199 6.592 9 C 13 0.0824 -0.0108 0.9965 0.9607 -0.2652 -0.0823 0.2652 0.9641 -0.0115 -0.029 0.0066 0.0224 -3.894 0.89 3.003 -1.389 0.318 1.072 -1.299 0.297 1.002 10 C 13 0.0297 -0.0522 0.9982 0.7633 0.6459 0.0111 -0.6453 0.7616 0.059 -0.0038 -1.0E-4 0.0038 -2.018 -0.027 2.045 -0.72 -0.01 0.73 -0.673 -0.009 0.682 11 H 1 -0.1852 0.9813 0.0527 0.0514 -0.0439 0.9977 0.9814 0.1875 -0.0423 -0.0061 -0.0019 0.0081 -3.276 -1.035 4.311 -1.169 -0.369 1.538 -1.093 -0.345 1.438 12 H 1 0.8811 -0.4675 -0.0717 0.0592 -0.0413 0.9974 0.4693 0.883 0.0087 -0.011 -0.0013 0.0122 -5.851 -0.677 6.527 -2.088 -0.241 2.329 -1.952 -0.226 2.177 13 H 1 0.0407 -0.0877 0.9953 0.9606 -0.2706 -0.0632 0.2749 0.9587 0.0733 -0.0041 0.0015 0.0026 -2.181 0.808 1.372 -0.778 0.288 0.49 -0.727 0.27 0.458 14 H 1 0.0548 -0.0058 0.9985 0.2174 0.9761 -0.0063 0.9745 -0.2174 -0.0548 -0.0038 -0.0 0.0038 -2.023 -0.002 2.026 -0.722 -0.001 0.723 -0.675 -0.001 0.676 15 H 1 0.9546 0.2948 -0.0429 0.054 -0.0295 0.9981 -0.293 0.9551 0.0441 -0.0062 -0.0019 0.0081 -3.311 -1.032 4.344 -1.182 -0.368 1.55 -1.105 -0.344 1.449 16 H 1 0.825 -0.561 -0.0682 0.056 -0.039 0.9977 0.5623 0.8269 8.0E-4 -0.0109 -0.0013 0.0122 -5.833 -0.681 6.514 -2.081 -0.243 2.324 -1.946 -0.227 2.173 17 H 1 0.0921 -0.0035 0.9957 -0.669 0.7405 0.0645 0.7375 0.6721 -0.0658 -0.0041 0.0015 0.0026 -2.183 0.815 1.368 -0.779 0.291 0.488 -0.728 0.272 0.456 18 H 1 0.7438 -0.6587 -0.1134 0.6633 0.7483 0.0038 0.0823 -0.0781 0.9935 -0.193 -0.189 0.3821 -7.445 -7.291 14.736 -2.656 -2.602 5.258 -2.483 -2.432 4.915 19 N 14 0.929 -0.3533 -0.1103 0.3562 0.9344 0.0072 0.1006 -0.046 0.9939 -0.1928 -0.1889 0.3817 -7.437 -7.284 14.721 -2.654 -2.599 5.253 -2.481 -2.43 4.91 20 N 14 -0.0011 -0.134 -0.048 -0.045 0.5619 0.8243 -0.0700 0.0011 0.138 0.049 0.046 0.7751 -0.4950 0.3927 0.5192 0.8547 -0.0019 0.2221 -0.1328 0.9659 0.8253 -0.5019 -0.2588 -0.0035 4.0E-4 0.0032 -0.475 0.048 0.427 -0.17 0.017 0.153 -0.159 0.016 0.143 22 C 13 0.2162 0.9545 0.2054 0.9388 -0.261 0.2248 -0.2681 -0.1442 0.9525 -0.0123 -0.0088 0.0212 -1.652 -1.186 2.838 -0.589 -0.423 1.013 -0.551 -0.396 0.947 23 C 13 0.7406 0.6386 -0.2091 -0.6719 0.7018 -0.2365 -0.0042 0.3157 0.9489 -0.0123 -0.0089 0.0212 -1.652 -1.194 2.846 -0.589 -0.426 1.016 -0.551 -0.398 0.949 24 C 13 0.6941 -0.4221 -0.5831 0.5198 0.8543 4.0E-4 0.498 -0.3034 0.8124 -0.0083 -0.0054 0.0137 0.597 0.392 -0.989 0.213 0.14 -0.353 0.199 0.131 -0.33 25 O 17 0.7176 0.6676 0.1983 -0.6787 0.7342 -0.0158 -0.1562 -0.1232 0.98 -0.031 -0.0295 0.0605 2.243 2.134 -4.376 0.8 0.761 -1.562 0.748 0.712 -1.46 26 O 17 0.2533 0.9451 -0.2065 0.9669 -0.2538 0.0248 0.029 0.2059 0.9781 -0.031 -0.0295 0.0605 2.241 2.136 -4.377 0.8 0.762 -1.562 0.747 0.712 -1.46 27 O 17 1.12871032e+01 -3.12010518e+00 2.27516842e+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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 7 7 75 6 6 6 8 8 8 17 0.009895273 0.039646253 0.001581268 -0.011660140 -0.010517728 -0.000341460 -0.006263543 0.017927157 0.001142538 0.013033498 -0.012532074 -0.001637508 -0.010995326 -0.003289898 -0.000141624 -0.030482147 -0.027326892 0.001219879 0.003894845 0.015189302 -0.000268667 -0.018779634 -0.002820814 0.001021198 0.017213115 -0.005660066 -0.001559101 -0.002137472 0.011373903 0.000071353 -0.000653888 0.000889097 -0.000041640 -0.001122268 0.000091360 0.000098869 -0.000153859 -0.000991538 0.000214466 0.000637670 -0.001000884 0.000025341 -0.001102496 0.000178753 -0.000059926 -0.000609528 0.000951550 0.000051468 0.000801789 0.000576801 0.000189534 0.001174308 -0.000100954 -0.000008544 0.021126160 -0.016145826 0.001305567 0.023970175 -0.011234915 0.001099952 -0.007311320 0.004515742 -0.028440176 0.001283875 -0.000888069 0.015808992 -0.018401547 -0.004419470 0.003280246 -0.004741233 0.018451175 0.003237403 -0.000111213 -0.000007927 -0.011729761 0.016690404 0.004728530 -0.000143083 0.003683626 -0.016939979 -0.000033469 0.001120875 -0.000642591 0.014056884 0.039646253 0.010761627 (Enter /home/programes/qq/gaussian/g16.A03/g16/l716.exe) 0.7568 0.7562 0.7566 0.7574 0.7564 0.7565 0.7566 0.7569 0.7569 0.7571 0.7571 0.7572 0.7573 0.7571 0.7571 0.7573 0.7572 0.7572 0.7572 0.7572 0.7572 open 1 1 1 -1375.17354955792 -1375.17355195073 -0.000002392811 -1375.17355197636 -0.000000025628 -1375.17355197885 -0.000000002493 -1375.17355198235 -0.000000003499 -1375.17355198369 -0.000000001333 -1375.17355198377 -0.000000000085 -1375.17355198378 -0.000000000010 -1375.17355198 8 0.7572 1.314243025909e+03 -6.725701957435e+03 2.285872349640e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684076439 LenY= 2683944229 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7572 (Enter /home/programes/qq/gaussian/g16.A03/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C H H H H H H H H N N 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 14 14 0.00908 -0.00220 0.00469 0.01670 -0.01084 0.00902 -0.00218 0.00466 0.01670 -0.01086 -0.00045 -0.00121 -0.00231 0.00032 -0.00045 -0.00120 -0.00231 0.00032 0.03486 0.03494 10.20318 -2.47772 5.26709 18.77248 -12.19159 10.13899 -2.45147 5.23791 18.77926 -12.20317 -1.99526 -5.38755 -10.31521 1.41848 -2.00125 -5.37432 -10.31754 1.42407 11.26274 11.28941 3.64075 -0.88411 1.87943 6.69849 -4.35026 3.61784 -0.87474 1.86902 6.70091 -4.35439 -0.71196 -1.92241 -3.68072 0.50615 -0.71409 -1.91769 -3.68156 0.50814 4.01882 4.02834 3.40341 -0.82648 1.75691 6.26183 -4.06668 3.38200 -0.81772 1.74718 6.26409 -4.07054 -0.66555 -1.79709 -3.44078 0.47315 -0.66754 -1.79268 -3.44156 0.47502 3.75684 3.76574 0.9258 -0.3674 -0.0888 0.3707 0.9285 0.0233 0.0739 -0.0545 0.9958 -0.0935 -0.0829 0.1765 -12.553 -11.125 23.678 -4.479 -3.97 8.449 -4.187 -3.711 7.898 1 C 13 -0.5181 0.8513 0.0831 0.8513 0.5226 -0.047 0.0834 -0.0463 0.9954 -0.0177 -0.007 0.0247 -2.379 -0.934 3.313 -0.849 -0.333 1.182 -0.794 -0.312 1.105 2 C 13 0.8606 -0.5016 -0.0877 0.5046 0.8632 0.0145 0.0685 -0.0568 0.996 -0.0396 -0.0386 0.0782 -5.31 -5.186 10.496 -1.895 -1.851 3.745 -1.771 -1.73 3.501 3 C 13 0.886 -0.4566 -0.0814 0.4596 0.8878 0.0224 0.0621 -0.0573 0.9964 -0.0837 -0.0786 0.1623 -11.23 -10.553 21.783 -4.007 -3.766 7.773 -3.746 -3.52 7.266 4 C 13 0.0614 -0.0757 0.9952 -0.7014 0.7061 0.097 0.7101 0.704 0.0097 -0.0402 0.0118 0.0284 -5.39 1.585 3.805 -1.923 0.566 1.358 -1.798 0.529 1.269 5 C 13 0.7558 -0.6476 -0.0965 0.6491 0.7605 -0.0191 0.0858 -0.0483 0.9951 -0.0934 -0.0827 0.1761 -12.533 -11.103 23.635 -4.472 -3.962 8.434 -4.18 -3.703 7.884 6 C 13 0.9942 -0.0609 -0.0886 0.0666 0.9958 0.0628 0.0844 -0.0683 0.9941 -0.0178 -0.007 0.0248 -2.386 -0.942 3.329 -0.852 -0.336 1.188 -0.796 -0.314 1.11 7 C 13 0.8426 -0.53 -0.0957 0.532 0.8467 -0.0052 0.0838 -0.0465 0.9954 -0.0395 -0.0385 0.078 -5.297 -5.172 10.469 -1.89 -1.846 3.736 -1.767 -1.725 3.492 8 C 13 0.8166 -0.5702 -0.0898 0.5716 0.8205 -0.0128 0.081 -0.0409 0.9959 -0.0837 -0.0786 0.1623 -11.232 -10.554 21.786 -4.008 -3.766 7.774 -3.747 -3.52 7.267 9 C 13 0.0959 -0.0326 0.9949 0.9517 -0.29 -0.1012 0.2918 0.9565 0.0032 -0.0402 0.0118 0.0284 -5.397 1.589 3.808 -1.926 0.567 1.359 -1.8 0.53 1.27 10 C 13 0.0579 -0.0529 0.9969 0.7635 0.6457 -0.0101 -0.6432 0.7618 0.0778 -0.0039 1.0E-4 0.0038 -2.091 0.049 2.042 -0.746 0.018 0.729 -0.698 0.016 0.681 11 H 1 -0.1657 0.9838 0.0683 0.0628 -0.0586 0.9963 0.9842 0.1693 -0.052 -0.0064 -0.0019 0.0083 -3.428 -1.02 4.448 -1.223 -0.364 1.587 -1.143 -0.34 1.484 12 H 1 0.8789 -0.4698 -0.0822 0.0621 -0.0582 0.9964 0.4729 0.8808 0.022 -0.0121 -0.001 0.0131 -6.469 -0.546 7.015 -2.308 -0.195 2.503 -2.158 -0.182 2.34 13 H 1 0.0447 -0.0747 0.9962 0.8983 -0.4333 -0.0728 0.4371 0.8981 0.0478 -0.0041 0.0012 0.0029 -2.211 0.661 1.55 -0.789 0.236 0.553 -0.737 0.22 0.517 14 H 1 0.0757 -0.0347 0.9965 0.2155 0.9763 0.0176 0.9736 -0.2134 -0.0814 -0.0039 1.0E-4 0.0038 -2.091 0.047 2.044 -0.746 0.017 0.729 -0.697 0.016 0.682 15 H 1 0.9477 0.3123 -0.0658 0.0826 -0.0409 0.9957 -0.3083 0.9491 0.0646 -0.0064 -0.0019 0.0083 -3.42 -1.021 4.441 -1.22 -0.364 1.585 -1.141 -0.34 1.481 16 H 1 0.8249 -0.5579 -0.091 0.082 -0.0411 0.9958 0.5593 0.8289 -0.0119 -0.0121 -0.001 0.0131 -6.47 -0.545 7.015 -2.309 -0.195 2.503 -2.158 -0.182 2.34 17 H 1 0.0892 -0.0168 0.9959 0.8036 -0.5895 -0.0819 0.5885 0.8076 -0.0391 -0.0041 0.0012 0.0029 -2.209 0.658 1.551 -0.788 0.235 0.553 -0.737 0.219 0.517 18 H 1 0.8312 -0.5439 -0.115 0.548 0.8365 0.0043 0.0938 -0.0666 0.9934 -0.1978 -0.195 0.3928 -7.629 -7.519 15.148 -2.722 -2.683 5.405 -2.545 -2.508 5.053 19 N 14 0.8704 -0.4808 -0.1064 0.4837 0.8752 0.0016 0.0923 -0.0529 0.9943 -0.1978 -0.195 0.3928 -7.63 -7.52 15.15 -2.723 -2.683 5.406 -2.545 -2.508 5.054 20 N 14 -0.0026 -0.314 -0.112 -0.105 -0.0116 -0.0111 0.9999 0.0031 0.386 0.138 0.129 0.8633 -0.5047 0.0044 0.4793 0.8766 -0.0432 0.6578 -0.3262 0.6789 -0.581 0.3538 0.733 -0.0024 -0.0023 0.0047 -0.327 -0.303 0.631 -0.117 -0.108 0.225 -0.109 -0.101 0.21 22 C 13 0.2531 0.9567 0.1441 0.9556 -0.2704 0.1171 -0.151 -0.1081 0.9826 -0.01 -0.0066 0.0166 -1.339 -0.886 2.224 -0.478 -0.316 0.794 -0.447 -0.295 0.742 23 C 13 0.7311 0.6669 -0.1441 -0.6816 0.7235 -0.1095 0.0312 0.1783 0.9835 -0.0099 -0.0065 0.0165 -1.332 -0.876 2.208 -0.475 -0.313 0.788 -0.444 -0.292 0.737 24 C 13 0.8199 -0.4947 -0.2883 0.5152 0.8571 -0.0055 0.2498 -0.144 0.9575 -0.0036 -0.0018 0.0054 0.263 0.127 -0.39 0.094 0.045 -0.139 0.088 0.042 -0.13 25 O 17 0.7059 0.6949 0.1374 -0.7015 0.7127 -5.0E-4 -0.0983 -0.096 0.9905 -0.0238 -0.0223 0.0461 1.721 1.613 -3.333 0.614 0.575 -1.189 0.574 0.538 -1.112 26 O 17 0.287 0.948 -0.1374 0.957 -0.2901 -0.0021 0.0418 0.1309 0.9905 -0.0237 -0.0223 0.046 1.718 1.61 -3.328 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0.000000116 0.000018097 -0.000061022 -0.000004468 0.000040666 0.000002982 -0.000012254 -0.000038842 0.000041495 -0.000001846 -0.000043186 0.000006873 -0.000000453 0.000010360 -0.000007422 0.000022625 -0.000005895 -0.000017602 0.000022633 0.000001693 0.000015283 0.000003631 -0.000021486 -0.000012228 -0.000019090 -0.000015946 0.000016812 -0.000047361 0.000010418 -0.000020537 -0.000048303 453.8106999999999 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;28;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;;/rA:28nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1Cl0/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;;/rC:-2.3019,.2767,.0311;-.8841,.3564,-.0587;-.245,1.5749,-.0351;-1.0195,2.7609,.0844;-2.392,2.6371,.1683;-3.0403,-.9465,.0275;-2.4505,-2.2371,-.0777;-3.2308,-3.3706,-.0664;-4.6408,-3.2393,.057;-5.1702,-1.9682,.1571;-.3018,-.5604,-.146;.8431,1.6269,-.1048;-.5583,3.7478,.1092;-3.0255,3.5205,.2609;-1.3684,-2.3239,-.1698;-2.7702,-4.3566,-.1502;-5.2995,-4.1072,.0718;-6.2469,-1.8203,.2531;-4.4262,-.8354,.1412;-3.0475,1.4509,.1406;-5.242,1.2139,.2301;-5.3221,1.2701,2.1103;-7.0985,.7469,.1326;-5.6961,3.0735,.1257;-5.362,1.2982,3.2778;-8.2169,.4258,.0659;-5.9335,4.2124,.0555;-5.0454,1.0676,-2.5485;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,20,19,25,26,27,21;28/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(14,15)(16,17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,16.1,17.1,18.1,19.5; Gaussian 16 GINC-MAGINET207 SOLE Title Card Required ES64L-G16RevA.03 UB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/ChkBasFreq 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 0 453.8106999999999 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;28;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;;/rA:28nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1Cl0/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;;/rC:-2.3019,.2767,.0311;-.8841,.3564,-.0587;-.245,1.5749,-.0351;-1.0195,2.7609,.0844;-2.392,2.6371,.1683;-3.0403,-.9465,.0275;-2.4505,-2.2371,-.0777;-3.2308,-3.3706,-.0664;-4.6408,-3.2393,.057;-5.1702,-1.9682,.1571;-.3018,-.5604,-.146;.8431,1.6269,-.1048;-.5583,3.7478,.1092;-3.0255,3.5205,.2609;-1.3684,-2.3239,-.1698;-2.7702,-4.3566,-.1502;-5.2995,-4.1072,.0718;-6.2469,-1.8203,.2531;-4.4262,-.8354,.1412;-3.0475,1.4509,.1406;-5.242,1.2139,.2301;-5.3221,1.2701,2.1103;-7.0985,.7469,.1326;-5.6961,3.0735,.1257;-5.362,1.2982,3.2778;-8.2169,.4258,.0659;-5.9335,4.2124,.0555;-5.0454,1.0676,-2.5485;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,20,19,25,26,27,21;28/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(14,15)(16,17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,16.1,17.1,18.1,19.5; 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 20 21 22 23 24 25 26 27 28 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14 14 187 12 12 12 16 16 16 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 186.9560000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 34.9688527 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 2 2 5 0 0 0 0 0 0 3 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 1099.5000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 14.2400000 (Enter /home/programes/qq/gaussian/g16.A03/g16/l101.exe) Structure from the checkpoint file: "re-bpy-co3-cl-1e.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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 19 20 21 21 21 21 22 23 24 2 6 20 3 11 4 12 5 13 14 20 7 19 8 15 9 16 10 17 18 19 21 21 22 23 24 28 25 26 27 1.4229 1.4288 1.3952 1.3762 1.0896 1.4215 1.0915 1.3806 1.0897 1.0911 1.3555 1.4229 1.395 1.3762 1.0895 1.4215 1.0915 1.3805 1.0896 1.0911 1.3554 2.2075 2.2091 1.8827 1.9168 1.917 2.7894 1.1685 1.1655 1.1655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 14 1 1 7 6 6 8 7 7 9 8 8 10 9 9 18 6 6 10 1 1 5 19 19 19 19 20 20 20 22 22 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 6 20 20 3 11 11 4 12 12 5 13 13 14 20 20 7 19 19 8 15 15 9 16 16 10 17 17 18 19 19 10 21 21 5 21 21 20 22 23 28 22 24 28 23 24 24 28 28 124.2407 119.3602 116.3974 120.7487 119.3739 119.8773 119.1504 120.2677 120.5818 118.1612 121.8029 120.0358 120.6528 123.9153 115.4317 124.2343 116.4238 119.3414 120.7649 119.3518 119.8832 119.1466 120.276 120.5774 118.1462 121.8162 120.0374 120.6382 123.9292 115.4323 118.6697 116.3828 124.9278 118.662 116.3415 124.9917 74.3853 94.7978 97.4528 83.404 94.5611 97.4125 83.987 90.967 90.8812 90.2389 90.2753 90.7633 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 19 20 22 21 21 21 19 20 22 21 21 21 21 21 21 22 23 24 21 21 21 22 23 24 24 23 28 25 26 27 24 23 28 25 26 27 20 19 19 13 9 4 20 19 19 13 9 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.7978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.8382 178.2018 179.7363 178.093 178.0484 174.797 185.0134 181.0208 180.5604 180.3129 179.7129 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 6 6 20 20 2 2 20 20 2 2 6 6 1 1 11 11 2 2 12 12 3 3 13 13 4 4 14 14 1 1 19 19 1 1 7 7 6 6 15 15 7 7 16 16 8 8 17 17 9 9 18 18 6 6 6 6 10 10 10 10 1 1 1 1 5 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 2 2 2 6 6 6 6 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 19 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 11 3 11 7 19 7 19 5 21 5 21 4 12 4 12 5 13 5 13 14 20 14 20 1 21 1 21 8 15 8 15 10 21 10 21 9 16 9 16 10 17 10 17 18 19 18 19 6 21 6 21 20 22 23 28 20 22 23 28 19 22 24 28 19 22 24 28 -179.3402 0.5907 0.1803 -179.8888 -0.5428 179.1848 179.9238 -0.3486 -0.504 178.7371 179.0534 -1.7055 0.1657 -179.9853 -179.7649 0.0841 -0.185 179.8954 179.9665 0.0469 -179.9952 -0.156 -0.0741 179.7651 0.5032 -178.6666 -179.6499 1.1802 179.6356 -0.4788 -0.0845 179.801 -179.2979 2.2377 0.4438 -178.0206 -0.2332 179.8417 179.8819 -0.0432 0.1911 -179.9357 -179.8841 -0.0108 179.977 0.1854 0.1015 -179.6902 -0.5048 177.8173 179.6937 -1.9843 -2.3103 -95.7157 172.6763 83.2635 179.3331 85.9277 -5.6803 -95.0931 2.1231 95.84 -172.6738 -82.685 -178.6897 -84.9729 6.5134 96.5022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00417 0.00544 0.00754 0.00820 0.01440 0.01502 0.01592 0.01714 0.01739 0.01849 0.02089 0.02119 0.02134 0.02241 0.02349 0.02491 0.02667 0.02683 0.02945 0.02984 0.03148 0.04133 0.05154 0.05357 0.05487 0.05711 0.07088 0.07412 0.10403 0.10499 0.11271 0.11691 0.11876 0.11967 0.12103 0.12815 0.12927 0.13018 0.14375 0.15387 0.15624 0.16276 0.16505 0.17508 0.18557 0.19369 0.19788 0.20616 0.21248 0.21768 0.23706 0.23982 0.27317 0.28061 0.28698 0.31763 0.34684 0.35866 0.35909 0.36099 0.36123 0.36251 0.36464 0.36535 0.36541 0.38642 0.39197 0.41873 0.43217 0.45949 0.47264 0.47426 0.53346 0.53476 0.98116 0.99344 1.00952 1.53099 Angle between quadratic step and forces= 65.38 degrees. 1 2 0.00032906 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 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.68886 2.69997 2.63653 2.60060 2.05903 2.68626 2.06266 2.60896 2.05914 2.06184 2.56154 2.68884 2.63617 2.60063 2.05884 2.68617 2.06265 2.60883 2.05913 2.06182 2.56141 4.17164 4.17462 3.55785 3.62219 3.62264 5.27113 2.20812 2.20242 2.20245 2.16841 2.08323 2.03152 2.10746 2.08347 2.09225 2.07957 2.09907 2.10455 2.06230 2.12586 2.09502 2.10579 2.16273 2.01466 2.16830 2.03198 2.08290 2.10774 2.08308 2.09236 2.07950 2.09921 2.10447 2.06204 2.12609 2.09505 2.10553 2.16297 2.01467 2.07118 2.03126 2.18040 2.07104 2.03054 2.18152 1.29827 1.65453 1.70087 1.45567 1.65040 1.70017 1.46585 1.58767 1.58618 1.57497 1.57560 1.58412 2.99844 2.99914 3.11021 3.13699 3.10831 3.10753 3.05078 3.22909 3.15941 3.15137 3.14705 3.13658 -3.13008 0.01031 0.00315 -3.13965 -0.00947 3.12736 3.14026 -0.00608 -0.00880 3.11955 3.12507 -0.02977 0.00289 -3.14134 -3.13749 0.00147 -0.00323 3.13977 3.14101 0.00082 -3.14151 -0.00272 -0.00129 3.13749 0.00878 -3.11832 -3.13548 0.02060 3.13523 -0.00836 -0.00148 3.13812 -3.12934 0.03906 0.00775 -3.10705 -0.00407 3.13883 3.13953 -0.00075 0.00334 -3.14047 -3.13957 -0.00019 3.14119 0.00323 0.00177 -3.13619 -0.00881 3.10350 3.13625 -0.03463 -0.04032 -1.67055 3.01377 1.45322 3.12995 1.49972 -0.09914 -1.65969 0.03706 1.67272 -3.01373 -1.44313 -3.11872 -1.48306 0.11368 1.68428 -0.00001 -0.00006 -0.00000 -0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00006 0.00005 0.00002 0.00001 0.00001 0.00004 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00018 -0.00001 -0.00009 0.00002 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 0.00004 -0.00003 -0.00009 0.00002 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 -0.00005 0.00032 0.00015 0.00007 -0.00002 -0.00003 -0.00029 0.00000 0.00002 0.00002 0.00003 -0.00007 0.00004 0.00005 -0.00010 0.00005 0.00001 0.00003 -0.00004 -0.00003 -0.00003 0.00006 0.00000 0.00003 -0.00003 0.00002 0.00007 -0.00009 0.00005 -0.00008 0.00004 0.00002 0.00002 -0.00004 -0.00005 -0.00002 0.00006 0.00000 0.00003 -0.00004 0.00003 -0.00005 0.00002 0.00001 0.00000 -0.00002 -0.00007 0.00019 0.00005 -0.00011 0.00030 0.00010 -0.00028 -0.00024 -0.00003 -0.00010 0.00023 -0.00004 0.00003 -0.00001 0.00008 -0.00006 0.00010 0.00008 -0.00012 0.00004 0.00000 -0.00008 0.00012 -0.00043 0.00010 0.00016 0.00007 0.00013 0.00036 0.00019 0.00039 0.00022 -0.00006 -0.00024 -0.00009 -0.00027 -0.00000 -0.00000 -0.00006 -0.00006 -0.00007 -0.00001 -0.00007 -0.00001 0.00011 0.00007 0.00005 0.00001 -0.00001 0.00019 -0.00005 0.00015 -0.00012 -0.00012 0.00006 0.00007 0.00006 -0.00006 -0.00011 -0.00023 0.00001 0.00005 0.00000 0.00005 -0.00003 -0.00007 -0.00008 -0.00011 -0.00011 -0.00001 -0.00008 0.00002 0.00008 0.00022 0.00018 0.00031 -0.00006 -0.00031 -0.00010 -0.00031 -0.00019 -0.00044 -0.00023 -0.00044 0.00017 0.00029 0.00030 0.00021 -0.00002 0.00010 0.00011 0.00002 0.00002 -0.00018 -0.00001 -0.00009 0.00002 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 0.00004 -0.00003 -0.00009 0.00002 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 -0.00005 0.00032 0.00015 0.00007 -0.00002 -0.00003 -0.00029 0.00000 0.00002 0.00002 0.00003 -0.00007 0.00004 0.00005 -0.00010 0.00005 0.00001 0.00003 -0.00004 -0.00003 -0.00003 0.00006 0.00000 0.00003 -0.00003 0.00002 0.00007 -0.00009 0.00005 -0.00008 0.00004 0.00002 0.00002 -0.00004 -0.00005 -0.00002 0.00006 0.00000 0.00003 -0.00004 0.00003 -0.00005 0.00002 0.00001 0.00000 -0.00002 -0.00007 0.00019 0.00005 -0.00011 0.00030 0.00010 -0.00028 -0.00024 -0.00003 -0.00010 0.00023 -0.00004 0.00003 -0.00001 0.00008 -0.00006 0.00010 0.00008 -0.00012 0.00004 0.00000 -0.00008 0.00012 -0.00043 0.00010 0.00016 0.00007 0.00013 0.00036 0.00019 0.00039 0.00022 -0.00006 -0.00024 -0.00009 -0.00027 -0.00000 -0.00000 -0.00006 -0.00006 -0.00007 -0.00001 -0.00007 -0.00001 0.00011 0.00007 0.00005 0.00001 -0.00001 0.00019 -0.00005 0.00015 -0.00012 -0.00012 0.00006 0.00007 0.00006 -0.00006 -0.00011 -0.00023 0.00001 0.00005 0.00000 0.00005 -0.00003 -0.00007 -0.00008 -0.00011 -0.00011 -0.00001 -0.00008 0.00002 0.00008 0.00022 0.00018 0.00031 -0.00006 -0.00031 -0.00010 -0.00031 -0.00019 -0.00044 -0.00023 -0.00044 0.00017 0.00029 0.00030 0.00021 -0.00002 0.00010 0.00011 0.00002 2.68888 2.69980 2.63652 2.60051 2.05905 2.68623 2.06265 2.60891 2.05913 2.06184 2.56151 2.68888 2.63614 2.60054 2.05885 2.68613 2.06264 2.60880 2.05912 2.06183 2.56137 4.17197 4.17477 3.55792 3.62217 3.62261 5.27084 2.20813 2.20243 2.20247 2.16844 2.08315 2.03156 2.10751 2.08337 2.09230 2.07958 2.09909 2.10451 2.06227 2.12584 2.09508 2.10579 2.16276 2.01463 2.16831 2.03205 2.08281 2.10779 2.08300 2.09239 2.07952 2.09923 2.10444 2.06199 2.12608 2.09511 2.10554 2.16301 2.01464 2.07121 2.03121 2.18043 2.07106 2.03054 2.18150 1.29820 1.65472 1.70093 1.45556 1.65070 1.70027 1.46557 1.58743 1.58614 1.57487 1.57583 1.58408 2.99847 2.99913 3.11029 3.13693 3.10841 3.10761 3.05066 3.22913 3.15941 3.15129 3.14717 3.13615 -3.12998 0.01047 0.00321 -3.13953 -0.00911 3.12755 3.14066 -0.00587 -0.00886 3.11931 3.12498 -0.03004 0.00289 -3.14134 -3.13755 0.00141 -0.00329 3.13976 3.14094 0.00081 -3.14140 -0.00265 -0.00124 3.13751 0.00878 -3.11813 -3.13553 0.02075 3.13512 -0.00847 -0.00141 3.13819 -3.12928 0.03899 0.00764 -3.10728 -0.00406 3.13888 3.13953 -0.00070 0.00330 -3.14053 -3.13965 -0.00030 3.14108 0.00322 0.00169 -3.13617 -0.00873 3.10371 3.13642 -0.03432 -0.04038 -1.67086 3.01367 1.45291 3.12976 1.49928 -0.09937 -1.66013 0.03723 1.67301 -3.01343 -1.44292 -3.11874 -1.48296 0.11379 1.68430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000013 0.001778 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.676431e-08 Optimization completed. -- 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 19 20 21 21 21 21 22 23 24 2 6 20 3 11 4 12 5 13 14 20 7 19 8 15 9 16 10 17 18 19 21 21 22 23 24 28 25 26 27 1.4229 1.4288 1.3952 1.3762 1.0896 1.4215 1.0915 1.3806 1.0897 1.0911 1.3555 1.4229 1.395 1.3762 1.0895 1.4215 1.0915 1.3805 1.0896 1.0911 1.3554 2.2075 2.2091 1.8827 1.9168 1.917 2.7894 1.1685 1.1655 1.1655 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 14 1 1 7 6 6 8 7 7 9 8 8 10 9 9 18 6 6 10 1 1 5 19 19 19 19 20 20 20 22 22 23 23 24 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 19 19 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 6 20 20 3 11 11 4 12 12 5 13 13 14 20 20 7 19 19 8 15 15 9 16 16 10 17 17 18 19 19 10 21 21 5 21 21 20 22 23 28 22 24 28 23 24 24 28 28 124.2407 119.3602 116.3974 120.7487 119.3739 119.8773 119.1504 120.2677 120.5818 118.1612 121.8029 120.0358 120.6528 123.9153 115.4317 124.2343 116.4238 119.3414 120.7649 119.3518 119.8832 119.1466 120.276 120.5774 118.1462 121.8162 120.0374 120.6382 123.9292 115.4323 118.6697 116.3828 124.9278 118.662 116.3415 124.9917 74.3853 94.7978 97.4528 83.404 94.5611 97.4125 83.987 90.967 90.8812 90.2389 90.2753 90.7633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 19 20 22 21 21 21 19 20 22 21 21 21 21 21 22 23 24 21 21 21 22 23 24 23 28 25 26 27 24 23 28 25 26 20 19 19 13 9 4 20 19 19 13 9 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.7978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.8382 178.2018 179.7363 178.093 178.0484 174.797 185.0134 181.0208 180.5604 180.3129 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 6 6 20 20 2 2 20 20 2 2 6 6 1 1 11 11 2 2 12 12 3 3 13 13 4 4 14 14 1 1 19 19 1 1 7 7 6 6 15 15 7 7 16 16 8 8 17 17 9 9 18 18 6 6 6 6 10 10 10 10 1 1 1 1 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 2 2 2 2 6 6 6 6 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 20 20 20 20 7 7 7 7 19 19 19 19 8 8 8 8 9 9 9 9 10 10 10 10 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 11 3 11 7 19 7 19 5 21 5 21 4 12 4 12 5 13 5 13 14 20 14 20 1 21 1 21 8 15 8 15 10 21 10 21 9 16 9 16 10 17 10 17 18 19 18 19 6 21 6 21 20 22 23 28 20 22 23 28 19 22 24 28 19 22 24 -179.3402 0.5907 0.1803 -179.8888 -0.5428 179.1848 179.9238 -0.3486 -0.504 178.7371 179.0534 -1.7055 0.1657 -179.9853 -179.7649 0.0841 -0.185 179.8954 179.9665 0.0469 -179.9952 -0.156 -0.0741 179.7651 0.5032 -178.6666 -179.6499 1.1802 179.6356 -0.4788 -0.0845 179.801 -179.2979 2.2377 0.4438 -178.0206 -0.2332 179.8417 179.8819 -0.0432 0.1911 -179.9357 -179.8841 -0.0108 179.977 0.1854 0.1015 -179.6902 -0.5048 177.8173 179.6937 -1.9843 -2.3103 -95.7157 172.6763 83.2635 179.3331 85.9277 -5.6803 -95.0931 2.1231 95.84 -172.6738 -82.685 -178.6897 -84.9729 6.5134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0843576497 PCM UFF Total charges None Matrix inversion n,n-DiMethylFormamide 37.219000 2.046330 0.000000 1.422882 0.000000 2.433260 1.376179 0.000000 2.796149 2.412541 1.421509 0.000000 2.366040 2.743476 2.403996 1.380600 0.000000 1.428763 2.520661 3.764954 4.222695 3.644444 0.000000 2.520580 3.029877 4.404283 5.201339 4.880742 1.422874 0.000000 3.765066 4.404294 5.777091 6.519835 6.070546 2.433460 1.376193 0.000000 4.222998 5.201464 6.519875 7.008363 6.293002 2.796399 2.412461 1.421459 0.000000 3.644562 4.880675 6.070330 6.292728 5.378467 2.365914 2.743003 2.403709 1.380535 0.000000 2.175486 1.089594 2.138924 3.405722 3.832939 2.770979 2.726372 4.059942 5.103436 5.076950 0.000000 3.425274 2.144652 1.091515 2.188812 3.400089 4.660463 5.077297 6.447746 7.333434 7.010935 2.469123 0.000000 3.885185 3.411184 2.200140 1.089652 2.144621 5.310648 6.279702 7.605628 8.092562 7.344736 4.323384 2.551118 0.000000 3.331437 3.833992 3.406558 2.152319 1.091077 4.473104 5.796158 6.901975 6.953132 5.893804 4.923225 4.322714 2.482290 0.000000 2.770413 2.725957 4.059678 5.103072 5.076748 2.175153 1.089490 2.138912 3.405595 3.832360 2.061126 4.528093 6.131881 6.090059 0.000000 4.660522 5.077249 6.447753 7.333435 7.011193 3.425464 2.144747 1.091509 2.188716 3.399818 4.528222 6.990041 8.404894 7.892014 2.469315 0.000000 5.310946 6.279834 7.605674 8.092555 7.344984 3.885423 3.411203 2.200230 1.089646 2.144575 6.132251 8.404901 9.175062 7.961724 4.323422 2.551207 0.000000 4.473258 5.796125 6.901769 6.952860 5.893784 3.331272 3.833513 3.406224 2.152101 1.091070 6.090279 7.891754 7.961490 6.237163 4.922640 4.322380 2.482006 0.000000 2.400270 3.742502 4.829394 4.953972 4.024527 1.395000 2.432253 2.810586 2.414959 1.355442 4.143497 5.821363 5.997247 4.577117 3.415001 3.902087 3.387096 2.073126 0.000000 1.395192 2.432659 2.810747 2.414917 1.355506 2.400091 3.742416 4.829505 4.954220 4.024570 3.415605 3.902257 3.387099 2.073182 4.143074 5.821473 5.997463 4.577174 2.669853 0.000000 3.092240 4.450832 5.017083 4.499334 3.186216 3.091297 4.449353 5.015078 4.496977 3.183829 5.262643 6.108278 5.326538 3.199066 5.261268 6.106199 5.323820 3.196439 2.207538 2.209112 0.000000 3.798817 5.023454 5.520207 4.983882 3.771690 3.802404 5.033263 5.536078 5.001509 3.784835 5.800449 6.560732 5.730344 3.709249 5.809258 6.578928 5.750823 3.722276 3.018799 3.014355 1.882731 0.000000 4.820590 6.229535 6.905378 6.404094 5.072006 4.398602 5.527381 5.652647 4.683567 3.330306 6.926864 7.993683 7.195783 4.929309 6.508063 6.697760 5.177130 2.707483 3.105637 4.111724 1.916781 2.709343 0.000000 4.398950 5.529127 5.655624 4.687199 3.333070 4.819014 6.227124 6.902230 6.400748 5.069172 6.509754 6.701211 5.181816 2.711062 6.924415 7.990201 7.191841 4.926373 4.110001 3.106099 1.917021 2.707519 2.716552 0.000000 4.576905 5.663104 6.102102 5.585216 4.503626 4.581890 5.677524 6.125671 5.610927 4.521608 6.386138 7.074808 6.254272 4.415763 6.399567 7.102512 6.284992 4.433604 3.907178 3.901581 3.051181 1.168488 3.634725 3.633014 0.000000 5.916893 7.334105 8.054911 7.566696 6.231332 5.355536 6.353128 6.268244 5.120670 3.875812 7.979072 9.140792 8.348074 6.046889 7.383601 7.251506 5.390681 2.993468 3.995697 5.270567 3.081839 3.643050 1.165469 3.656227 4.384845 0.000000 5.355165 6.354324 6.270851 5.123955 3.877693 5.914817 7.331051 8.051152 7.562973 6.228399 7.384819 7.254802 5.395430 2.996149 7.975797 9.136545 8.343728 6.044081 5.268698 3.995204 3.082079 3.640407 3.656846 1.165487 4.381948 4.421753 0.000000 3.847921 4.901104 5.442331 5.099736 4.109129 3.835675 4.874335 5.399154 5.049914 4.068428 5.560918 6.399913 5.863497 4.241412 5.538991 6.352202 5.805922 4.199134 3.352484 3.371903 2.789362 4.671363 3.392046 3.405580 5.839382 4.159929 4.178428 0.000000 0.3301618 0.2695264 0.2025689 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. Defaulting to unpruned grid for atomic number 75. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 363 363 363 363 363 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -1375.17355198379 -1375.17355198 1 0.7572 1.314243026886e+03 -6.725701954743e+03 2.285872345971e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684076439 LenY= 2683944229 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7572 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 37.2190, EpsInf= 2.0463) 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. Defaulting to unpruned grid for atomic number 75. 8576 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 2684354560 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.70D-14 1.15D-09 XBig12= 1.30D+03 1.45D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.70D-14 1.15D-09 XBig12= 2.66D+02 2.17D+00. 84 vectors produced by pass 2 Test12= 4.70D-14 1.15D-09 XBig12= 1.14D+01 5.30D-01. 84 vectors produced by pass 3 Test12= 4.70D-14 1.15D-09 XBig12= 2.17D-01 4.72D-02. 84 vectors produced by pass 4 Test12= 4.70D-14 1.15D-09 XBig12= 1.55D-03 5.85D-03. 84 vectors produced by pass 5 Test12= 4.70D-14 1.15D-09 XBig12= 8.67D-06 3.07D-04. 82 vectors produced by pass 6 Test12= 4.70D-14 1.15D-09 XBig12= 5.44D-08 2.84D-05. 47 vectors produced by pass 7 Test12= 4.70D-14 1.15D-09 XBig12= 3.29D-10 1.61D-06. 3 vectors produced by pass 8 Test12= 4.70D-14 1.15D-09 XBig12= 1.49D-12 1.39D-07. 3 vectors produced by pass 9 Test12= 4.70D-14 1.15D-09 XBig12= 7.67D-15 8.86D-09. 2 vectors produced by pass 10 Test12= 4.70D-14 1.15D-09 XBig12= 6.42D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.37D-14 Solved reduced A of dimension 641 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 360.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.241 61.716 473.869 -0.916 2.615 197.807 487.228 74.591 565.453 6.534 -1.852 282.116 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C H H H H H H H H N N 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 14 14 0.00908 -0.00220 0.00469 0.01670 -0.01084 0.00902 -0.00218 0.00466 0.01670 -0.01086 -0.00045 -0.00121 -0.00231 0.00032 -0.00045 -0.00120 -0.00231 0.00032 0.03486 0.03494 10.20307 -2.47767 5.26701 18.77259 -12.19176 10.13897 -2.45146 5.23787 18.77935 -12.20330 -1.99527 -5.38752 -10.31526 1.41854 -2.00124 -5.37430 -10.31758 1.42412 11.26281 11.28951 3.64071 -0.88409 1.87940 6.69853 -4.35032 3.61784 -0.87474 1.86900 6.70094 -4.35444 -0.71196 -1.92240 -3.68074 0.50617 -0.71409 -1.91769 -3.68157 0.50816 4.01885 4.02838 3.40338 -0.82646 1.75689 6.26186 -4.06673 3.38200 -0.81772 1.74717 6.26412 -4.07058 -0.66555 -1.79708 -3.44080 0.47317 -0.66754 -1.79268 -3.44158 0.47503 3.75687 3.76577 0.9258 -0.3674 -0.0888 0.3707 0.9285 0.0233 0.0739 -0.0545 0.9958 -0.0935 -0.0829 0.1765 -12.553 -11.125 23.678 -4.479 -3.97 8.449 -4.187 -3.711 7.898 1 C 13 -0.5181 0.8513 0.0831 0.8513 0.5226 -0.047 0.0834 -0.0463 0.9954 -0.0177 -0.007 0.0247 -2.379 -0.934 3.313 -0.849 -0.333 1.182 -0.794 -0.312 1.105 2 C 13 0.8606 -0.5016 -0.0877 0.5046 0.8632 0.0145 0.0685 -0.0568 0.996 -0.0396 -0.0386 0.0782 -5.31 -5.186 10.496 -1.895 -1.851 3.745 -1.771 -1.73 3.501 3 C 13 0.886 -0.4566 -0.0814 0.4596 0.8878 0.0224 0.0621 -0.0573 0.9964 -0.0837 -0.0786 0.1623 -11.23 -10.553 21.783 -4.007 -3.766 7.773 -3.746 -3.52 7.266 4 C 13 0.0614 -0.0757 0.9952 -0.7014 0.7061 0.097 0.7101 0.704 0.0097 -0.0402 0.0118 0.0284 -5.39 1.585 3.805 -1.923 0.566 1.358 -1.798 0.529 1.269 5 C 13 0.7558 -0.6476 -0.0965 0.6491 0.7605 -0.0191 0.0858 -0.0483 0.9951 -0.0934 -0.0827 0.1761 -12.533 -11.103 23.635 -4.472 -3.962 8.434 -4.18 -3.703 7.884 6 C 13 0.9942 -0.0609 -0.0886 0.0666 0.9958 0.0628 0.0844 -0.0683 0.9941 -0.0178 -0.007 0.0248 -2.387 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