Gaussian 09 GINC-N252 CRAIGMI /home/michael/molsimp_comfiles/Co_31a_30_OH/Co_31a_30_OH.com auto generated ES64L-G09RevE.01 20-Apr-2019 Gaussian 09 30-Nov-2015 ES64L-G09RevE.01 114 114 C1[X(C17H14CoN3O5)] C1[X(C17H14CoN3O5)] UTPSSh Gen FOpt #popt freq gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc utpssh pop=(regular, npa) 385.13219999999984 0 1 AuxInfo=1/0/N:7,6,8,5,9,3,10,13,2,4,11,12;20,19,21,18,22,17;31,30,32,29,33,28;1;39;40/E:(2,3)(4,5)(6,7)(9,10,11,12);2*(2,3)(4,5);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;2*1.3,2.3,3.3,4.3,5.3,6-1;;;/rA:40CoO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHO1H0/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;s28;s29;s30;s31;s28s32;s29;s30;s31;s32;s33;s1;;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /ichec/packages/gaussian/09e01/l1.exe "/localscratch/81572/Gau-54650.inp" -scrdir="/localscratch/81572/" chk=Co_31a_30_OH_LS.chk nprocshared=40 mem=100GB #p opt freq gen scrf=(smd, solvent=h2o) pseudo=read scf=xqc utpssh pop 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=1,74=-35,116=2/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=1/2,8 6/28=1,40=-1/1,7 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=1,74=-35,82=7,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=1/2,8 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/19=2,28=1,40=-1/1,7 99/9=1/99 /home/michael/molsimp_comfiles/Co_31a_30_OH/Co_31a_30_OH.com auto gene 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 35 36 37 38 39 40 59 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 14 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 16 1 58.9331978 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 7 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /ichec/packages/gaussian/09e01/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 R37 R38 R39 R40 R41 R42 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 17 17 18 18 19 19 20 20 21 21 22 28 28 29 29 30 30 31 31 32 32 33 39 13 17 28 39 3 4 5 6 13 7 14 8 15 9 16 10 13 11 12 18 22 19 23 20 24 21 25 22 26 27 29 33 30 34 31 35 32 36 33 37 38 40 2.1 2.1 2.1 2.08 1.2205 1.2816 1.5345 1.4037 1.3505 1.3991 1.0825 1.3984 1.0822 1.4013 1.0826 1.4477 1.3442 1.3559 1.2208 1.3652 1.3642 1.3967 1.0815 1.3951 1.0829 1.3962 1.082 1.3981 1.0821 1.0802 1.3735 1.3752 1.3996 1.0766 1.3911 1.0818 1.3863 1.0823 1.3942 1.0833 1.0706 1.4205 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 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 A63 A64 13 13 17 17 2 2 4 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 1 1 5 1 1 18 17 17 19 18 18 20 19 19 21 20 20 22 17 17 21 1 1 29 28 28 30 29 29 31 30 30 32 31 31 33 28 28 32 1 1 1 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 28 39 28 39 4 5 5 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 5 9 9 18 22 22 19 23 23 20 24 24 21 25 25 22 26 26 21 27 27 29 33 33 30 34 34 31 35 35 32 36 36 33 37 37 32 38 38 90.0 90.0 90.0 90.0 119.6975 120.9462 117.681 121.5864 117.9769 120.088 118.7805 121.2876 119.7897 119.2698 120.2204 120.168 118.3941 120.1663 121.3503 124.4993 120.7551 114.7116 113.8416 122.8635 121.1347 103.5839 110.6214 119.7942 119.7786 119.2466 120.9747 120.3345 119.9343 119.7312 119.3352 120.3066 120.3583 119.7582 120.0879 120.1539 119.3014 120.3144 120.3841 120.296 119.9677 119.7362 117.1664 124.3634 118.4523 121.2704 120.9697 117.7577 119.6342 120.4863 119.8788 119.3743 120.6119 120.0107 119.5085 120.4401 120.0506 121.7329 122.0579 116.2063 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 A65 A66 A67 A68 A69 A70 13 28 1 13 28 1 1 1 39 1 1 39 17 39 40 17 39 40 39 17 19 39 17 19 -1 -1 -1 -2 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 180.0 180.0 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 D89 D90 D91 D92 D93 D94 D95 D96 28 28 39 39 5 5 9 9 28 28 39 39 13 13 17 17 2 2 4 4 3 3 13 13 3 3 6 6 5 5 14 14 6 6 15 15 7 7 16 16 8 8 13 13 8 8 10 10 1 1 22 22 1 1 18 18 17 17 23 23 18 18 24 24 19 19 25 25 20 20 26 26 1 1 33 33 1 1 29 29 28 28 34 34 29 29 35 35 30 30 36 36 31 31 37 37 1 1 1 1 13 13 13 13 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 13 13 13 13 17 17 17 17 17 17 17 17 28 28 28 28 5 5 5 5 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 29 29 29 29 33 33 33 33 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 5 9 5 9 18 22 18 22 18 22 18 22 29 33 29 33 6 13 6 13 7 14 7 14 1 9 1 9 8 15 8 15 9 16 9 16 10 13 10 13 11 12 11 12 1 5 1 5 19 23 19 23 21 27 21 27 20 24 20 24 21 25 21 25 22 26 22 26 17 27 17 27 30 34 30 34 32 38 32 38 31 35 31 35 32 36 32 36 33 37 33 37 28 38 28 38 69.8636 -59.7127 -110.1364 120.2873 -53.1186 126.8092 177.3051 -2.7671 -122.9823 56.9456 57.0177 -123.0544 -103.9811 77.5865 76.0189 -102.4135 -16.2869 170.4904 148.917 -24.3056 -166.2517 9.4029 6.8302 -177.5152 30.5591 154.3294 -142.769 -18.9987 4.9362 178.2351 -170.7851 2.5139 -4.8139 171.796 -178.1164 -1.5065 170.6011 -7.1625 -5.9667 176.2696 -151.1668 12.2656 26.7177 -169.8499 139.5463 19.2395 -38.425 -158.7318 179.8783 -0.1663 -0.0483 179.9071 -179.9292 0.2275 -0.0022 -179.8455 0.0102 -179.9786 -179.9453 0.0659 0.0773 179.97 -179.934 -0.0412 -0.1264 -179.987 179.9809 0.1203 0.0897 179.9334 179.9502 -0.2061 179.865 -0.6875 -1.6068 177.8407 -179.6542 0.9898 1.9321 -177.4239 0.3004 179.9935 -179.1642 0.5289 0.7246 -179.9196 -178.9704 0.3854 -0.418 179.2685 -179.7778 -0.0913 -0.9343 178.4574 179.378 -1.2303 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|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 3.00e-01 1.00e-07 1.00e-06 218 240 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12720 NPrTT= 69513 LenC2= 11078 LenP2D= 35519. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 481 RedAO= T EigKep= 4.47D-04 NBF= 481 NBsUse= 481 1.00D-06 EigRej= -1.00D+00 NBFU= 481 Berny optimization. local minimum Step number 46 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00339 0.00610 0.00869 0.01118 0.01152 0.01412 0.01697 0.01802 0.01903 0.02026 0.02075 0.02088 0.02093 0.02107 0.02114 0.02126 0.02134 0.02139 0.02141 0.02142 0.02144 0.02148 0.02150 0.02184 0.02215 0.02221 0.02237 0.02310 0.02390 0.02654 0.06520 0.07343 0.07977 0.08555 0.09218 0.10870 0.11306 0.11894 0.13714 0.15765 0.15929 0.15976 0.15988 0.15994 0.15999 0.16000 0.16001 0.16005 0.16009 0.16015 0.16026 0.16060 0.17003 0.18071 0.18863 0.21922 0.21986 0.22033 0.22132 0.22155 0.23039 0.23581 0.23625 0.24535 0.24682 0.25005 0.25213 0.25542 0.27362 0.28532 0.30588 0.33720 0.34076 0.35597 0.35648 0.35682 0.35706 0.35723 0.35730 0.35747 0.35761 0.35787 0.35854 0.35998 0.36444 0.37005 0.38298 0.41489 0.42080 0.42285 0.43035 0.44365 0.44854 0.45267 0.45597 0.45828 0.46110 0.46234 0.46441 0.47305 0.48449 0.49305 0.49919 0.51238 0.51703 0.52953 0.57312 0.62293 0.73368 0.92530 0.94778 2.04565 2.50367 -2.40770558e-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 R37 R38 R39 R40 R41 R42 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 A63 A64 A65 A66 A67 A68 A69 A70 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 D90 D91 D92 D93 D94 D95 D96 3.48363 3.68461 3.77773 3.56216 2.34804 2.47020 2.84485 2.63354 2.52654 2.64832 2.04773 2.64737 2.04908 2.63475 2.04766 2.84796 2.52757 2.47703 2.34540 2.54760 2.54951 2.63002 2.04657 2.63836 2.04835 2.63934 2.05021 2.62891 2.04823 2.04833 2.55453 2.54860 2.62804 2.04640 2.63808 2.04838 2.63602 2.05013 2.63066 2.04824 2.04401 1.83577 1.62280 1.59426 1.54706 1.51937 2.16640 2.12964 1.98712 2.25906 1.93980 2.08416 2.06146 2.09978 2.12193 2.10887 2.08693 2.08735 2.05957 2.12307 2.10054 2.26031 2.08560 1.93725 1.98455 2.13100 2.16761 2.05620 2.05946 2.16635 2.08351 2.11111 2.08856 2.12366 2.02870 2.13082 2.07735 2.08469 2.12115 2.07591 2.10373 2.10355 2.07695 2.12159 2.08464 2.12390 2.03235 2.12693 2.05295 2.15722 2.07274 2.13213 2.03067 2.12037 2.07944 2.08178 2.12197 2.06980 2.10662 2.10675 2.07948 2.12294 2.08076 2.13274 2.04607 2.10436 3.11363 3.06643 4.35566 3.14911 3.18594 2.33639 1.53469 -1.65674 -1.56307 1.52869 -0.63395 2.52387 2.44266 -0.68270 -2.16875 0.97387 0.92850 -2.21207 -2.14121 1.02569 1.00666 -2.10963 0.03063 -3.13040 -3.10379 0.01837 3.10836 -0.02714 -0.01241 3.13526 -0.00669 -3.09512 3.11767 0.02923 -0.00727 -3.14017 3.12816 -0.00475 0.01167 -3.12650 -3.13861 0.00641 -3.12889 0.00348 0.00932 -3.14149 -3.11852 0.01502 0.03166 -3.11798 -3.11298 -0.02464 0.02099 3.10933 3.14038 -0.00331 -0.00223 3.13727 3.13503 -0.00388 -0.00553 3.13874 0.00635 -3.13674 -3.13303 0.00707 -0.00277 3.13876 3.14035 -0.00131 -0.00455 3.14034 3.13711 -0.00118 0.00891 -3.13551 -3.13591 0.00286 -3.12303 0.02250 -0.00548 3.14005 3.12454 -0.01250 0.00852 -3.12852 -0.00029 3.14029 3.13717 -0.00544 0.00309 -3.14078 -3.13745 0.00186 -0.00024 3.13950 -3.13955 0.00018 -0.00572 3.13118 3.13769 -0.00861 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00001 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 0.00001 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00021 0.00000 -0.00001 0.00234 -0.00001 -0.00004 -0.00002 -0.00005 -0.00000 0.00002 -0.00004 -0.00002 0.00001 0.00002 0.00002 0.00004 -0.00006 -0.00002 -0.00006 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00003 0.00002 0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 -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 0.00004 0.00003 0.00000 -0.00001 -0.00004 -0.00005 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 3.48363 3.68460 3.77771 3.56217 2.34804 2.47020 2.84485 2.63354 2.52654 2.64832 2.04773 2.64737 2.04908 2.63475 2.04766 2.84796 2.52757 2.47703 2.34540 2.54760 2.54951 2.63002 2.04657 2.63835 2.04835 2.63934 2.05021 2.62891 2.04823 2.04833 2.55453 2.54860 2.62804 2.04639 2.63808 2.04838 2.63601 2.05013 2.63066 2.04824 2.04401 1.83578 1.62282 1.59424 1.54706 1.51937 2.16641 2.12964 1.98711 2.25906 1.93980 2.08416 2.06146 2.09978 2.12193 2.10887 2.08693 2.08735 2.05958 2.12307 2.10054 2.26031 2.08559 1.93725 1.98455 2.13099 2.16761 2.05620 2.05945 2.16636 2.08351 2.11111 2.08856 2.12366 2.02870 2.13082 2.07735 2.08469 2.12115 2.07591 2.10373 2.10355 2.07695 2.12159 2.08464 2.12391 2.03235 2.12693 2.05295 2.15722 2.07274 2.13213 2.03067 2.12037 2.07944 2.08178 2.12197 2.06980 2.10663 2.10675 2.07948 2.12294 2.08076 2.13275 2.04607 2.10436 3.11361 3.06643 4.35587 3.14912 3.18593 2.33873 1.53468 -1.65677 -1.56309 1.52863 -0.63396 2.52389 2.44262 -0.68271 -2.16874 0.97390 0.92852 -2.21203 -2.14127 1.02567 1.00660 -2.10964 0.03064 -3.13040 -3.10376 0.01838 3.10834 -0.02716 -0.01243 3.13526 -0.00669 -3.09509 3.11766 0.02925 -0.00727 -3.14017 3.12814 -0.00476 0.01168 -3.12649 -3.13860 0.00641 -3.12889 0.00348 0.00932 -3.14149 -3.11850 0.01505 0.03169 -3.11794 -3.11296 -0.02465 0.02101 3.10932 3.14040 -0.00329 -0.00222 3.13728 3.13501 -0.00390 -0.00553 3.13874 0.00634 -3.13675 -3.13304 0.00706 -0.00277 3.13876 3.14035 -0.00130 -0.00455 3.14034 3.13711 -0.00119 0.00891 -3.13551 -3.13591 0.00286 -3.12299 0.02254 -0.00548 3.14005 3.12449 -0.01256 0.00852 -3.12853 -0.00028 3.14029 3.13718 -0.00543 0.00309 -3.14079 -3.13746 0.00185 -0.00024 3.13950 -3.13954 0.00019 -0.00572 3.13119 3.13769 -0.00860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000503 0.000066 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.093032e-10 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 17 17 18 18 19 19 20 20 21 21 22 28 28 29 29 30 30 31 31 32 32 33 39 13 17 28 39 3 4 5 6 13 7 14 8 15 9 16 10 13 11 12 18 22 19 23 20 24 21 25 22 26 27 29 33 30 34 31 35 32 36 33 37 38 40 1.8435 1.9498 1.9991 1.885 1.2425 1.3072 1.5054 1.3936 1.337 1.4014 1.0836 1.4009 1.0843 1.3943 1.0836 1.5071 1.3375 1.3108 1.2411 1.3481 1.3491 1.3917 1.083 1.3962 1.0839 1.3967 1.0849 1.3912 1.0839 1.0839 1.3518 1.3487 1.3907 1.0829 1.396 1.084 1.3949 1.0849 1.3921 1.0839 1.0816 0.9714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 13 13 17 17 2 2 4 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 1 1 5 1 1 18 17 17 19 18 18 20 19 19 21 20 20 22 17 17 21 1 1 29 28 28 30 29 29 31 30 30 32 31 31 33 28 28 32 1 1 1 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 28 39 28 39 4 5 5 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 5 9 9 18 22 22 19 23 23 20 24 24 21 25 25 22 26 26 21 27 27 29 33 33 30 34 34 31 35 35 32 36 36 33 37 37 32 38 38 92.9797 91.3443 88.6398 87.0536 124.1257 122.0196 113.8533 129.4348 111.1424 119.4138 118.1132 120.3083 121.5775 120.8294 119.5723 119.5964 118.0049 121.6428 120.3519 129.506 119.4958 110.9964 113.7064 122.0971 124.1947 117.8118 117.9983 124.1228 119.3763 120.9578 119.6659 121.6768 116.236 122.0871 119.0233 119.4438 121.5328 118.9407 120.5346 120.5248 119.0004 121.5583 119.441 121.6907 116.4452 121.8639 117.6255 123.5997 118.7594 122.1622 116.3489 121.4885 119.143 119.2771 121.5799 118.591 120.7007 120.7081 119.1456 121.6355 119.2189 122.1973 117.2311 120.5711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 A66 A67 A68 A69 13 28 1 13 28 1 1 39 1 1 17 39 40 17 39 39 17 19 39 17 -1 -1 -1 -2 -2 178.3979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.6934 249.5609 180.431 182.541 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 D90 D91 D92 D93 D94 D95 28 28 39 39 5 5 9 9 28 28 39 39 13 13 17 17 2 2 4 4 3 3 13 13 3 3 6 6 5 5 14 14 6 6 15 15 7 7 16 16 8 8 13 13 8 8 10 10 1 1 22 22 1 1 18 18 17 17 23 23 18 18 24 24 19 19 25 25 20 20 26 26 1 1 33 33 1 1 29 29 28 28 34 34 29 29 35 35 30 30 36 36 31 31 37 1 1 1 1 13 13 13 13 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 13 13 13 13 17 17 17 17 17 17 17 17 28 28 28 28 5 5 5 5 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 29 29 29 29 33 33 33 33 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 5 9 5 9 18 22 18 22 18 22 18 22 29 33 29 33 6 13 6 13 7 14 7 14 1 9 1 9 8 15 8 15 9 16 9 16 10 13 10 13 11 12 11 12 1 5 1 5 19 23 19 23 21 27 21 27 20 24 20 24 21 25 21 25 22 26 22 26 17 27 17 27 30 34 30 34 32 38 32 38 31 35 31 35 32 36 32 36 33 37 33 37 28 38 28 87.9315 -94.924 -89.5573 87.5873 -36.3229 144.6071 139.9544 -39.1157 -124.2601 55.7988 53.1989 -126.7422 -122.6824 58.7675 57.6775 -120.8726 1.755 -179.3588 -177.8339 1.0523 178.0961 -1.5552 -0.7113 179.6374 -0.3833 -177.3375 178.6292 1.675 -0.4163 -179.9188 179.2304 -0.2721 0.6687 -179.1351 -179.829 0.3673 -179.2723 0.1995 0.5341 -179.9941 -178.6782 0.8604 1.8142 -178.6472 -178.3607 -1.4117 1.2027 178.1517 179.9304 -0.1894 -0.1277 179.7525 179.624 -0.2223 -0.3169 179.8367 0.3637 -179.722 -179.5095 0.4048 -0.1585 179.8376 179.929 -0.0749 -0.2609 179.9282 179.7431 -0.0678 0.5108 -179.6512 -179.6743 0.1637 -178.9363 1.2893 -0.3138 179.9118 179.0228 -0.7164 0.4882 -179.251 -0.0163 179.9252 179.7466 -0.3119 0.1772 -179.9534 -179.7629 0.1065 -0.0138 179.8799 -179.8832 0.0105 -0.3275 179.4032 179.7762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 14 15 16 23 24 25 26 27 34 35 36 37 38 40 6-31g(d,p) 3 5 6 7 8 9 10 18 19 20 21 22 29 30 31 32 33 6-31g(d) 1 lanl2dz F 1 1.0 2.7800000000e+00 1.0000000000e+00 2 4 11 12 39 6-31+g(d) 13 17 28 6-31+g(d) 1 27 17 D and up 1 2 2 434.1076104 78.8402758 19.6037749 -10.00000000 -66.72402760 -11.71922430 0.00000000 0.00000000 0.00000000 S - D 0 1 2 2 151.2307582 169.6790026 64.9909423 12.5076287 3.00000000 20.15531100 413.37622440 133.87277050 0.00000000 0.00000000 0.00000000 0.00000000 P - D 0 1 2 2 92.7319924 121.1910183 48.6265909 11.9966971 5.00000000 6.18923530 326.32159190 73.87889700 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 8 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 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 7 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 7 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 7 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 8 No pseudopotential on this center. 40 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 372 IExCor= 2523 DFT=T Ex+Corr=TPSSh ExCW=0 ScaHFX= 0.100000 ScaDFX= 0.900000 0.900000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 40 40 40 1.00e+00 60 F PCM (using non-symmetric T matrix) SMD-Coulomb. 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4.729887 4.636995 3.810510 2.870608 2.555247 2.467824 3.215033 3.005768 5.660944 5.530411 4.251740 4.119439 5.395786 6.448200 6.433718 5.356217 4.075252 5.729102 7.439181 7.424425 5.673566 3.261563 2.079388 3.290690 3.822288 3.390183 2.153953 1.081643 4.147588 4.904873 4.299250 2.471368 0.000000 1.885017 4.402681 3.348334 2.697735 3.350048 4.488057 4.942351 4.471122 3.329688 3.316811 2.715710 4.345488 2.667335 5.262770 5.956754 5.235685 2.641439 2.931856 4.187488 4.988825 4.801454 3.738325 2.601426 4.773283 6.006222 5.717381 4.044334 3.880409 4.625473 6.003597 6.663958 6.140267 4.794528 4.321755 6.696932 7.747391 6.915306 4.656136 0.000000 2.373755 4.517185 3.483564 3.181050 3.122154 4.032777 4.311245 3.820371 2.854099 3.011413 2.808400 3.945087 2.451008 4.846862 5.268168 4.528929 3.519351 3.902382 5.152352 5.919095 5.649474 4.524670 3.525094 5.720359 6.933458 6.508177 4.667547 4.319359 5.210291 6.559439 7.097717 6.438505 5.060906 5.014784 7.318130 8.179933 7.120928 4.753475 0.971450 0.000000 C17H14CoN3O5 C1 1 C1 1 C1 1 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 0 0 0 0 0 0 385.13219999999984 AuxInfo=1/1/N:7,6,8,5,9,3,10,13,2,4,11,12;20,19,21,18,22,17;31,30,32,29,33,28;1;39/E:(2,3)(4,5)(6,7)(9,10,11,12);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:40CoO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;s28;s29;s30;s31;s28s32;s29;s30;s31;s32;s33;s1;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2832283 0.1770157 0.1703234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 502 502 503 503 506 MxSgAt= 40 MxSgA2= 40. PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12720 NPrTT= 69513 LenC2= 11069 LenP2D= 35726. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 481 RedAO= T EigKep= 2.93D-04 NBF= 481 NBsUse= 481 1.00D-06 EigRej= -1.00D+00 NBFU= 481 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 503 503 506 506 507 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1340.86506337451 -1341.11112850291 -0.246065128404 -1341.20148557404 -0.090357071131 -1335.97176455471 5.229721019331 -1341.64349168834 -5.671727133626 -1341.66175512433 -0.018263435992 -1341.69188442231 -0.030129297985 -1341.69293181071 -0.001047388399 -1341.69528177382 -0.002349963110 -1341.69533744013 -0.000055666309 -1341.69536201354 -0.000024573413 -1341.69536603189 -0.000004018344 -1341.69536658498 -0.000000553093 -1341.69536675961 -0.000000174630 -1341.69536681447 -0.000000054855 -1341.69536685025 -0.000000035784 -1341.69536686291 -0.000000012663 -1341.69536686493 -0.000000002012 -1341.69536686521 -0.000000000281 -1341.69536686522 -0.000000000010 -1341.69536686447 0.000000000752 -1341.69536686 21 -0.0000 1.274014925963e+03 -8.481115595951e+03 3.193112342033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 813531 IEndB= 813531 NGot= 13421772800 MDV= 13421225126 LenX= 13421225126 LenY= 13420963494 Requested convergence on RMS density matrix=1.00D-08 within 64 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. -0.0000 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 35 36 37 38 39 40 Co O C O C C C C C C O O N H H H N C C C C C H H H H H N C C C C C H H H H H O H 59 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 14 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 17 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 35 36 37 38 39 40 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 35 36 37 38 39 40 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 Co 59 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 2 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 -0.0 4 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 5 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 6 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 7 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 8 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 9 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10 C 13 1.0 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-1341.88863819046 0.000000001308 -1341.88863819281 -0.000000002343 -1341.88863819306 -0.000000000251 -1341.88863819 6 -0.0000 1.274701367824e+03 -8.590901532524e+03 3.247192066797e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 813531 IEndB= 813531 NGot= 13421772800 MDV= 13421225126 LenX= 13421225126 LenY= 13420963494 Requested convergence on RMS density matrix=1.00D-08 within 64 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. -0.0000 (Enter /ichec/packages/gaussian/09e01/l716.exe) alpha 93 94 95 96 97 98 99 100 101 102 O O O O O V V V V V -0.263690 -0.262475 -0.260062 -0.257462 -0.231232 -0.101924 -0.092211 -0.087330 -0.080796 -0.061540 4.241011 1.797644 5.114806 5.403614 4.337772 7.124203 2.073683 1.827910 6.522850 1.678970 beta 93 94 95 96 97 98 99 100 101 102 O O O O O V V V V V -0.263690 -0.262475 -0.260062 -0.257462 -0.231232 -0.101924 -0.092211 -0.087330 -0.080796 -0.061540 4.241011 1.797644 5.114806 5.403614 4.337772 7.124203 2.073683 1.827910 6.522850 1.678970 1.274701367824D+03 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 35 36 37 38 39 40 Co O C O C C C C C C O O N H H H N C C C C C H H H H H N C C C C C H H H H H O H 59 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 14 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 17 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1341.8886382 0. 0. 0. 8.687E-9 2.429E-6 43.3885359,-45.8578687,2.4693328,3.1390663,-1.0292201,4.8609712 C01 [X(C17H14Co1N3O5)] -1.2093352 0.1161565 4.3629139 -0.000002953 0.000001775 0.000003897 -0.000003484 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-0.000002631 -0.000000571 -0.000000031 -0.000002931 0.000000213 -0.000001337 -0.000001118 -0.000000394 -0.000000086 -0.000000869 -0.000001489 0.000000454 -0.000000535 -0.000000526 0.000001217 -0.000002453 0.000001317 -0.000001119 -0.000003352 0.000000546 -0.000001500 -0.000002694 -0.000000685 -0.000000516 0.000000094 -0.000002097 0.000000887 0.000001103 -0.000002160 0.000002014 0.000001387 0.000001675 0.000003338 0.000004001 0.000000143 -0.000003861 385.13219999999984 AuxInfo=1/1/N:7,6,8,5,9,3,10,13,2,4,11,12;20,19,21,18,22,17;31,30,32,29,33,28;1;39/E:(2,3)(4,5)(6,7)(9,10,11,12);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:40CoO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;s28;s29;s30;s31;s28s32;s29;s30;s31;s32;s33;s1;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-N252 CRAIGMI /home/michael/molsimp_comfiles/Co_31a_30_OH/Co_31a_30_OH.com auto generated ES64L-G09RevE.01 114 C1[X(C17H14CoN3O5)] UTPSSh Gen Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk UTPSSh/ChkBas 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 0 0 0 0 0 0 385.13219999999984 AuxInfo=1/1/N:7,6,8,5,9,3,10,13,2,4,11,12;20,19,21,18,22,17;31,30,32,29,33,28;1;39/E:(2,3)(4,5)(6,7)(9,10,11,12);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:40CoO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;s28;s29;s30;s31;s28s32;s29;s30;s31;s32;s33;s1;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/michael/molsimp_comfiles/Co_31a_30_OH/Co_31a_30_OH.com auto gene Redundant internal coordinates found in file. 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 35 36 37 38 39 40 59 16 12 16 12 12 12 12 12 12 16 16 14 1 1 1 14 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 1 1 1 1 1 16 1 58.9331978 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 7 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 1 1 1 1 1 0 1 -15.1200000 -5.6000000 -3.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -5.6000000 -5.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 (Enter /ichec/packages/gaussian/09e01/l101.exe) Structure from the checkpoint file: "Co_31a_30_OH_LS.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 R37 R38 R39 R40 R41 R42 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 17 17 18 18 19 19 20 20 21 21 22 28 28 29 29 30 30 31 31 32 32 33 39 13 17 28 39 3 4 5 6 13 7 14 8 15 9 16 10 13 11 12 18 22 19 23 20 24 21 25 22 26 27 29 33 30 34 31 35 32 36 33 37 38 40 1.8435 1.9498 1.9991 1.885 1.2425 1.3072 1.5054 1.3936 1.337 1.4014 1.0836 1.4009 1.0843 1.3943 1.0836 1.5071 1.3375 1.3108 1.2411 1.3481 1.3491 1.3917 1.083 1.3962 1.0839 1.3967 1.0849 1.3912 1.0839 1.0839 1.3518 1.3487 1.3907 1.0829 1.396 1.084 1.3949 1.0849 1.3921 1.0839 1.0816 0.9714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A63 A64 13 13 17 17 2 2 4 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 1 1 5 1 1 18 17 17 19 18 18 20 19 19 21 20 20 22 17 17 21 1 1 29 28 28 30 29 29 31 30 30 32 31 31 33 28 28 32 1 1 1 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 28 39 28 39 4 5 5 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 5 9 9 18 22 22 19 23 23 20 24 24 21 25 25 22 26 26 21 27 27 29 33 33 30 34 34 31 35 35 32 36 36 33 37 37 32 38 38 92.9797 91.3443 88.6398 87.0536 124.1257 122.0196 113.8533 129.4348 111.1424 119.4138 118.1132 120.3083 121.5775 120.8294 119.5723 119.5964 118.0049 121.6428 120.3519 129.506 119.4958 110.9964 113.7064 122.0971 124.1947 117.8118 117.9983 124.1228 119.3763 120.9578 119.6659 121.6768 116.236 122.0871 119.0233 119.4438 121.5328 118.9407 120.5346 120.5248 119.0004 121.5583 119.441 121.6907 116.4452 121.8639 117.6255 123.5997 118.7594 122.1622 116.3489 121.4885 119.143 119.2771 121.5799 118.591 120.7007 120.7081 119.1456 121.6355 119.2189 122.1973 117.2311 120.5711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A65 A66 A67 A68 A69 A70 13 28 1 13 28 1 1 1 39 1 1 39 17 39 40 17 39 40 39 17 19 39 17 19 -1 -1 -1 -2 -2 -2 178.3979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.6934 249.5609 180.431 182.541 133.8652 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 D90 D91 D92 D93 D94 D95 D96 28 28 39 39 5 5 9 9 28 28 39 39 13 13 17 17 2 2 4 4 3 3 13 13 3 3 6 6 5 5 14 14 6 6 15 15 7 7 16 16 8 8 13 13 8 8 10 10 1 1 22 22 1 1 18 18 17 17 23 23 18 18 24 24 19 19 25 25 20 20 26 26 1 1 33 33 1 1 29 29 28 28 34 34 29 29 35 35 30 30 36 36 31 31 37 37 1 1 1 1 13 13 13 13 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 13 13 13 13 17 17 17 17 17 17 17 17 28 28 28 28 5 5 5 5 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 29 29 29 29 33 33 33 33 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 5 9 5 9 18 22 18 22 18 22 18 22 29 33 29 33 6 13 6 13 7 14 7 14 1 9 1 9 8 15 8 15 9 16 9 16 10 13 10 13 11 12 11 12 1 5 1 5 19 23 19 23 21 27 21 27 20 24 20 24 21 25 21 25 22 26 22 26 17 27 17 27 30 34 30 34 32 38 32 38 31 35 31 35 32 36 32 36 33 37 33 37 28 38 28 38 87.9315 -94.924 -89.5573 87.5873 -36.3229 144.6071 139.9544 -39.1157 -124.2601 55.7988 53.1989 -126.7422 -122.6824 58.7675 57.6775 -120.8726 1.755 -179.3588 -177.8339 1.0523 178.0961 -1.5552 -0.7113 179.6374 -0.3833 -177.3375 178.6292 1.675 -0.4163 -179.9188 179.2304 -0.2721 0.6687 -179.1351 -179.829 0.3673 -179.2723 0.1995 0.5341 -179.9941 -178.6782 0.8604 1.8142 -178.6472 -178.3607 -1.4117 1.2027 178.1517 179.9304 -0.1894 -0.1277 179.7525 179.624 -0.2223 -0.3169 179.8367 0.3637 -179.722 -179.5095 0.4048 -0.1585 179.8376 179.929 -0.0749 -0.2609 179.9282 179.7431 -0.0678 0.5108 -179.6512 -179.6743 0.1637 -178.9363 1.2893 -0.3138 179.9118 179.0228 -0.7164 0.4882 -179.251 -0.0163 179.9252 179.7466 -0.3119 0.1772 -179.9534 -179.7629 0.1065 -0.0138 179.8799 -179.8832 0.0105 -0.3275 179.4032 179.7762 -0.4931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00012 0.00285 0.00586 0.00708 0.00726 0.00911 0.01322 0.01492 0.01565 0.01582 0.01669 0.01688 0.01723 0.01990 0.02066 0.02122 0.02237 0.02312 0.02344 0.02363 0.02500 0.02565 0.02572 0.02634 0.02673 0.02779 0.02851 0.02937 0.02944 0.02966 0.02980 0.04642 0.07598 0.07767 0.08320 0.08632 0.09640 0.10403 0.10412 0.10438 0.10763 0.11144 0.11211 0.11313 0.11644 0.11866 0.12155 0.12218 0.12220 0.12588 0.12610 0.13092 0.13409 0.13476 0.14738 0.16294 0.16425 0.17531 0.18845 0.18954 0.19128 0.19138 0.19228 0.19794 0.20064 0.20346 0.20575 0.20721 0.20853 0.23349 0.23915 0.24311 0.28441 0.29507 0.29569 0.30276 0.31415 0.31939 0.36600 0.36632 0.36780 0.36832 0.36873 0.36929 0.36931 0.36985 0.37012 0.37142 0.37194 0.37351 0.38025 0.38827 0.40565 0.42080 0.42359 0.42810 0.42891 0.43496 0.46478 0.46827 0.47886 0.48032 0.49655 0.49687 0.50574 0.50887 0.53309 0.53452 0.55842 0.61280 0.72918 0.74043 1.92103 2.16869 Angle between quadratic step and forces= 86.50 degrees. 1 2 0.00007198 0.00000008 0.00000003 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 R37 R38 R39 R40 R41 R42 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 A63 A64 A65 A66 A67 A68 A69 A70 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 D90 D91 D92 D93 D94 D95 D96 3.48363 3.68461 3.77773 3.56216 2.34804 2.47020 2.84485 2.63354 2.52654 2.64832 2.04773 2.64737 2.04908 2.63475 2.04766 2.84796 2.52757 2.47703 2.34540 2.54760 2.54951 2.63002 2.04657 2.63836 2.04835 2.63934 2.05021 2.62891 2.04823 2.04833 2.55453 2.54860 2.62804 2.04640 2.63808 2.04838 2.63602 2.05013 2.63066 2.04824 2.04401 1.83577 1.62280 1.59426 1.54706 1.51937 2.16640 2.12964 1.98712 2.25906 1.93980 2.08416 2.06146 2.09978 2.12193 2.10887 2.08693 2.08735 2.05957 2.12307 2.10054 2.26031 2.08560 1.93725 1.98455 2.13100 2.16761 2.05620 2.05946 2.16635 2.08351 2.11111 2.08856 2.12366 2.02870 2.13082 2.07735 2.08469 2.12115 2.07591 2.10373 2.10355 2.07695 2.12159 2.08464 2.12390 2.03235 2.12693 2.05295 2.15722 2.07274 2.13213 2.03067 2.12037 2.07944 2.08178 2.12197 2.06980 2.10662 2.10675 2.07948 2.12294 2.08076 2.13274 2.04607 2.10436 3.11363 3.06643 4.35566 3.14911 3.18594 2.33639 1.53469 -1.65674 -1.56307 1.52869 -0.63395 2.52387 2.44266 -0.68270 -2.16875 0.97387 0.92850 -2.21207 -2.14121 1.02569 1.00666 -2.10963 0.03063 -3.13040 -3.10379 0.01837 3.10836 -0.02714 -0.01241 3.13526 -0.00669 -3.09512 3.11767 0.02923 -0.00727 -3.14017 3.12816 -0.00475 0.01167 -3.12650 -3.13861 0.00641 -3.12889 0.00348 0.00932 -3.14149 -3.11852 0.01502 0.03166 -3.11798 -3.11298 -0.02464 0.02099 3.10933 3.14038 -0.00331 -0.00223 3.13727 3.13503 -0.00388 -0.00553 3.13874 0.00635 -3.13674 -3.13303 0.00707 -0.00277 3.13876 3.14035 -0.00131 -0.00455 3.14034 3.13711 -0.00118 0.00891 -3.13551 -3.13591 0.00286 -3.12303 0.02250 -0.00548 3.14005 3.12454 -0.01250 0.00852 -3.12852 -0.00029 3.14029 3.13717 -0.00544 0.00309 -3.14078 -3.13745 0.00186 -0.00024 3.13950 -3.13955 0.00018 -0.00572 3.13118 3.13769 -0.00861 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 -0.00003 -0.00000 0.00015 0.00001 -0.00001 0.00182 -0.00002 -0.00005 -0.00003 -0.00006 -0.00006 0.00000 -0.00010 -0.00003 -0.00004 0.00001 -0.00003 0.00002 -0.00007 -0.00002 -0.00006 -0.00002 0.00002 -0.00001 0.00003 -0.00000 -0.00004 -0.00004 -0.00001 -0.00000 0.00002 0.00005 -0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00003 0.00001 0.00006 0.00006 0.00001 0.00001 -0.00006 -0.00006 -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 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00005 0.00004 0.00001 -0.00000 -0.00005 -0.00006 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00002 -0.00002 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00015 0.00001 -0.00001 0.00182 -0.00002 -0.00005 -0.00003 -0.00006 -0.00006 0.00000 -0.00010 -0.00003 -0.00004 0.00001 -0.00003 0.00002 -0.00007 -0.00002 -0.00006 -0.00002 0.00002 -0.00001 0.00003 -0.00000 -0.00004 -0.00004 -0.00001 -0.00000 0.00002 0.00005 -0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00003 0.00001 0.00006 0.00006 0.00001 0.00001 -0.00006 -0.00006 -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 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00005 0.00004 0.00001 -0.00000 -0.00005 -0.00006 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 3.48363 3.68461 3.77770 3.56217 2.34804 2.47020 2.84485 2.63354 2.52654 2.64832 2.04772 2.64737 2.04908 2.63475 2.04766 2.84797 2.52757 2.47703 2.34540 2.54761 2.54951 2.63002 2.04657 2.63836 2.04835 2.63934 2.05021 2.62891 2.04823 2.04833 2.55453 2.54860 2.62804 2.04639 2.63808 2.04838 2.63601 2.05013 2.63066 2.04824 2.04401 1.83578 1.62282 1.59424 1.54706 1.51936 2.16641 2.12964 1.98712 2.25906 1.93980 2.08416 2.06146 2.09978 2.12193 2.10887 2.08693 2.08735 2.05957 2.12307 2.10054 2.26031 2.08559 1.93725 1.98455 2.13099 2.16761 2.05620 2.05945 2.16636 2.08351 2.11111 2.08856 2.12366 2.02870 2.13082 2.07735 2.08469 2.12115 2.07591 2.10373 2.10355 2.07695 2.12159 2.08464 2.12391 2.03235 2.12692 2.05295 2.15722 2.07274 2.13213 2.03067 2.12038 2.07944 2.08178 2.12197 2.06980 2.10663 2.10675 2.07948 2.12294 2.08076 2.13275 2.04607 2.10436 3.11361 3.06643 4.35581 3.14912 3.18593 2.33821 1.53467 -1.65678 -1.56310 1.52863 -0.63401 2.52387 2.44257 -0.68273 -2.16878 0.97388 0.92847 -2.21205 -2.14128 1.02566 1.00660 -2.10964 0.03065 -3.13041 -3.10376 0.01837 3.10832 -0.02718 -0.01242 3.13526 -0.00667 -3.09508 3.11766 0.02925 -0.00727 -3.14017 3.12815 -0.00475 0.01168 -3.12649 -3.13860 0.00641 -3.12892 0.00348 0.00930 -3.14149 -3.11850 0.01504 0.03167 -3.11797 -3.11297 -0.02465 0.02102 3.10934 3.14044 -0.00325 -0.00222 3.13728 3.13497 -0.00394 -0.00554 3.13874 0.00634 -3.13675 -3.13304 0.00706 -0.00277 3.13876 3.14035 -0.00131 -0.00454 3.14034 3.13711 -0.00118 0.00891 -3.13551 -3.13591 0.00286 -3.12298 0.02254 -0.00547 3.14005 3.12449 -0.01256 0.00851 -3.12854 -0.00028 3.14029 3.13718 -0.00543 0.00309 -3.14079 -3.13746 0.00185 -0.00023 3.13950 -3.13954 0.00020 -0.00571 3.13119 3.13769 -0.00860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000390 0.000072 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.714716e-10 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 10 17 17 18 18 19 19 20 20 21 21 22 28 28 29 29 30 30 31 31 32 32 33 39 13 17 28 39 3 4 5 6 13 7 14 8 15 9 16 10 13 11 12 18 22 19 23 20 24 21 25 22 26 27 29 33 30 34 31 35 32 36 33 37 38 40 1.8435 1.9498 1.9991 1.885 1.2425 1.3072 1.5054 1.3936 1.337 1.4014 1.0836 1.4009 1.0843 1.3943 1.0836 1.5071 1.3375 1.3108 1.2411 1.3481 1.3491 1.3917 1.083 1.3962 1.0839 1.3967 1.0849 1.3912 1.0839 1.0839 1.3518 1.3487 1.3907 1.0829 1.396 1.084 1.3949 1.0849 1.3921 1.0839 1.0816 0.9714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 13 13 17 17 2 2 4 3 3 6 5 5 7 6 6 8 7 7 9 8 8 10 9 9 11 1 1 5 1 1 18 17 17 19 18 18 20 19 19 21 20 20 22 17 17 21 1 1 29 28 28 30 29 29 31 30 30 32 31 31 33 28 28 32 1 1 1 1 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 28 39 28 39 4 5 5 6 13 13 7 14 14 8 15 15 9 16 16 10 13 13 11 12 12 5 9 9 18 22 22 19 23 23 20 24 24 21 25 25 22 26 26 21 27 27 29 33 33 30 34 34 31 35 35 32 36 36 33 37 37 32 38 38 92.9797 91.3443 88.6398 87.0536 124.1257 122.0196 113.8533 129.4348 111.1424 119.4138 118.1132 120.3083 121.5775 120.8294 119.5723 119.5964 118.0049 121.6428 120.3519 129.506 119.4958 110.9964 113.7064 122.0971 124.1947 117.8118 117.9983 124.1228 119.3763 120.9578 119.6659 121.6768 116.236 122.0871 119.0233 119.4438 121.5328 118.9407 120.5346 120.5248 119.0004 121.5583 119.441 121.6907 116.4452 121.8639 117.6255 123.5997 118.7594 122.1622 116.3489 121.4885 119.143 119.2771 121.5799 118.591 120.7007 120.7081 119.1456 121.6355 119.2189 122.1973 117.2311 120.5711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 A66 A67 A68 A69 13 28 1 13 28 1 1 39 1 1 17 39 40 17 39 39 17 19 39 17 -1 -1 -1 -2 -2 178.3979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.6934 249.5609 180.431 182.541 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 D90 D91 D92 D93 D94 D95 28 28 39 39 5 5 9 9 28 28 39 39 13 13 17 17 2 2 4 4 3 3 13 13 3 3 6 6 5 5 14 14 6 6 15 15 7 7 16 16 8 8 13 13 8 8 10 10 1 1 22 22 1 1 18 18 17 17 23 23 18 18 24 24 19 19 25 25 20 20 26 26 1 1 33 33 1 1 29 29 28 28 34 34 29 29 35 35 30 30 36 36 31 31 37 1 1 1 1 13 13 13 13 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 13 13 13 13 17 17 17 17 17 17 17 17 28 28 28 28 5 5 5 5 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 29 29 29 29 33 33 33 33 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 5 9 5 9 18 22 18 22 18 22 18 22 29 33 29 33 6 13 6 13 7 14 7 14 1 9 1 9 8 15 8 15 9 16 9 16 10 13 10 13 11 12 11 12 1 5 1 5 19 23 19 23 21 27 21 27 20 24 20 24 21 25 21 25 22 26 22 26 17 27 17 27 30 34 30 34 32 38 32 38 31 35 31 35 32 36 32 36 33 37 33 37 28 38 28 87.9315 -94.924 -89.5573 87.5873 -36.3229 144.6071 139.9544 -39.1157 -124.2601 55.7988 53.1989 -126.7422 -122.6824 58.7675 57.6775 -120.8726 1.755 -179.3588 -177.8339 1.0523 178.0961 -1.5552 -0.7113 179.6374 -0.3833 -177.3375 178.6292 1.675 -0.4163 -179.9188 179.2304 -0.2721 0.6687 -179.1351 -179.829 0.3673 -179.2723 0.1995 0.5341 -179.9941 -178.6782 0.8604 1.8142 -178.6472 -178.3607 -1.4117 1.2027 178.1517 179.9304 -0.1894 -0.1277 179.7525 179.624 -0.2223 -0.3169 179.8367 0.3637 -179.722 -179.5095 0.4048 -0.1585 179.8376 179.929 -0.0749 -0.2609 179.9282 179.7431 -0.0678 0.5108 -179.6512 -179.6743 0.1637 -178.9363 1.2893 -0.3138 179.9118 179.0228 -0.7164 0.4882 -179.251 -0.0163 179.9252 179.7466 -0.3119 0.1772 -179.9534 -179.7629 0.1065 -0.0138 179.8799 -179.8832 0.0105 -0.3275 179.4032 179.7762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.960288 0.000000 2.749430 1.242527 0.000000 1.945366 2.252769 1.307176 0.000000 2.736009 2.407019 1.505428 2.359367 0.000000 4.048825 3.049708 2.621780 3.698875 1.393608 0.000000 4.554640 4.430824 3.848917 4.734377 2.397241 1.401431 0.000000 4.052128 5.137835 4.263929 4.808021 2.776211 2.436991 1.400926 0.000000 2.739038 4.728943 3.636198 3.834869 2.362802 2.773979 2.395999 1.394251 0.000000 2.751980 5.835215 4.635632 4.430041 3.636152 4.263190 3.850082 2.624627 1.507076 0.000000 1.944235 5.669622 4.427167 3.861958 3.831847 4.805495 4.735366 3.702925 2.361760 1.310788 0.000000 3.960627 7.010842 5.833752 5.670130 4.728708 5.137986 4.433574 3.053663 2.408209 1.241133 2.255480 0.000000 1.843458 3.506540 2.346439 2.516905 1.336985 2.357921 2.711579 2.359934 1.337531 2.346231 2.514097 3.505746 0.000000 4.889573 2.869530 2.905738 4.157599 2.154190 1.083609 2.174548 3.426256 3.857366 5.343240 5.833901 6.217136 3.339959 0.000000 5.638947 5.164826 4.759022 5.740840 3.382857 2.153995 1.084327 2.153800 3.382240 4.761339 5.743075 5.169715 3.795899 2.504087 0.000000 4.893560 6.216825 5.343850 5.836528 3.859530 3.426714 2.174738 1.083573 2.155200 2.909475 4.163591 2.875843 3.341937 4.335933 2.505019 0.000000 1.949811 5.173277 4.146340 2.921812 4.575857 5.939073 6.503104 5.936418 4.571369 4.132767 2.903908 5.153088 3.792871 6.696601 7.587247 6.691366 0.000000 2.863235 5.193852 4.376646 3.095978 5.129115 6.506383 7.244283 6.841051 5.534962 5.257251 4.092934 6.300718 4.601410 7.127301 8.313899 7.663431 1.348134 0.000000 4.186709 6.416734 5.694783 4.406335 6.512311 7.892965 8.628728 8.181897 6.849081 6.422071 5.183198 7.374113 5.968776 8.493759 9.700776 8.965809 2.392692 1.391747 0.000000 4.727740 7.448786 6.627156 5.322916 7.291711 8.673484 9.279531 8.674473 7.292045 6.624123 5.319874 7.440045 6.570447 9.363682 10.363361 9.364153 2.778038 2.402428 1.396157 0.000000 4.202390 7.422313 6.459178 5.206054 6.886849 8.228910 8.680160 7.942045 6.550694 5.725739 4.421056 6.447986 5.997822 9.016674 9.757209 8.545715 2.393216 2.747249 2.405655 1.396679 0.000000 2.885880 6.358826 5.304859 4.125488 5.582744 6.897825 7.304383 6.563115 5.174948 4.412447 3.111275 5.228303 4.638504 7.724121 8.378480 7.185539 1.349141 2.331967 2.746752 2.402091 1.391162 0.000000 2.876912 4.441274 3.749282 2.565163 4.648965 5.985116 6.842463 6.613210 5.411864 5.397630 4.395589 6.509885 4.354494 6.501755 7.879376 7.505582 2.069111 1.082999 2.170526 3.400817 3.829041 3.289195 0.000000 5.003534 6.711736 6.146731 4.913209 7.104243 8.462439 9.288628 8.942366 7.653215 7.326747 6.130475 8.301326 6.702080 8.971806 10.341431 9.763719 3.362052 2.143601 1.083942 2.169588 3.401436 3.829958 2.500026 0.000000 5.812652 8.419671 7.651613 6.344676 8.363422 9.748048 10.364064 9.749955 8.364844 7.650954 6.344463 8.413931 7.655285 10.420988 11.447791 10.422976 3.862965 3.392151 2.159968 1.084926 2.160334 3.391740 4.312879 2.514273 0.000000 5.026892 8.369608 7.380598 6.160401 7.712601 9.018872 9.374036 8.544662 7.168189 6.203041 4.942410 6.775356 6.748263 9.845879 10.436076 9.061196 3.362570 3.830378 3.401454 2.170269 1.083875 2.142991 4.911419 4.321058 2.515012 0.000000 2.920374 6.604100 5.478762 4.447710 5.501046 6.720542 6.958191 6.097043 4.742222 3.831918 2.608998 4.527102 4.427230 7.617806 8.003060 6.618264 2.073063 3.291415 3.829632 3.400145 2.168479 1.083928 4.139094 4.912143 4.311509 2.496236 0.000000 1.999086 4.412104 3.389913 2.752393 3.438668 4.596888 5.096744 4.666337 3.523783 3.543288 2.853073 4.607457 2.788873 5.347481 6.111692 5.453190 2.759176 3.819696 4.889731 5.099086 4.319697 3.078045 4.092463 5.790059 6.113294 4.909266 2.768740 0.000000 2.886144 4.365499 3.612718 2.872918 4.131889 5.312346 6.046499 5.827247 4.753546 4.874710 4.095258 5.954107 3.822649 5.867712 7.030539 6.680729 3.064629 3.787593 4.667462 4.910517 4.345443 3.389050 4.053687 5.458315 5.835449 4.958923 3.366795 1.351800 0.000000 4.219889 5.301692 4.726621 4.160900 5.194262 6.214165 6.899339 6.721010 5.769258 5.875937 5.181540 6.844708 4.964127 6.687105 7.801340 7.508846 4.294156 4.992040 5.668277 5.710893 5.081332 4.328530 5.331215 6.433571 6.506902 5.483996 4.172254 2.400598 1.390701 0.000000 4.788480 6.151121 5.497287 5.088630 5.619036 6.461625 6.905581 6.613397 5.782396 5.801898 5.292982 6.590427 5.260502 7.005640 7.730708 7.253581 5.083089 6.005180 6.710839 6.584204 5.716788 4.900798 6.411786 7.570548 7.374390 5.927897 4.438152 2.791139 2.402878 1.396013 0.000000 4.278014 6.174220 5.335547 5.004315 5.101037 5.857361 6.053119 5.570768 4.773904 4.684613 4.353254 5.348479 4.525055 6.552522 6.869086 6.092058 4.881824 6.011496 6.858686 6.716411 5.680546 4.665743 6.423696 7.808539 7.590164 5.869335 3.967726 2.399487 2.740837 2.399678 1.394919 0.000000 2.966345 5.363726 4.358183 3.967303 4.019017 4.905832 5.095287 4.502485 3.526113 3.401331 3.017902 4.215546 3.252555 5.720879 6.017150 5.096836 3.820210 5.018673 6.016352 6.014861 5.009409 3.794357 5.371355 6.980390 6.985627 5.365590 3.114375 1.348663 2.323915 2.740992 2.403159 1.392084 0.000000 2.873388 3.934858 3.297982 2.359182 4.166737 5.439276 6.341310 6.226124 5.121619 5.308141 4.435965 6.463516 4.011298 5.904513 7.345399 7.154590 2.761158 3.112470 3.975988 4.455915 4.197208 3.375628 3.247020 4.635345 5.368598 4.974404 3.681395 2.073520 1.082906 2.163327 3.397161 3.822967 3.284976 0.000000 5.019698 5.622074 5.239695 4.658879 5.925595 6.946229 7.751878 7.679355 6.741777 6.894690 6.144852 7.894354 5.837584 7.302185 8.635320 8.508798 4.871844 5.336016 5.842641 5.907594 5.470083 4.929901 5.643747 6.481650 6.591610 5.870429 4.939664 3.367355 2.140887 1.083954 2.169956 3.396797 3.824026 2.486526 0.000000 5.873140 7.012745 6.457755 6.100739 6.591759 7.346242 7.766857 7.514858 6.768129 6.787432 6.320283 7.501150 6.293513 7.825553 8.524769 8.105887 6.093398 6.972596 7.580088 7.369391 6.507135 5.820624 7.401932 8.412562 8.075057 6.606245 5.346187 3.876020 3.393176 2.161549 1.084881 2.160641 3.393686 4.308342 2.517573 0.000000 5.106515 7.043297 6.201904 5.966958 5.776205 6.361756 6.351166 5.788153 5.152300 4.988043 4.851478 5.428874 5.153809 7.077125 7.065559 6.139546 5.782522 6.975630 7.808800 7.576109 6.444868 5.455792 7.413314 8.789629 8.422911 6.507566 4.626772 3.365271 3.823771 3.397243 2.169482 1.083883 2.141446 4.905223 4.319275 2.517461 0.000000 3.032598 5.743873 4.651712 4.364889 3.985923 4.729887 4.636995 3.810510 2.870608 2.555247 2.467824 3.215033 3.005768 5.660944 5.530411 4.251740 4.119439 5.395786 6.448200 6.433718 5.356217 4.075252 5.729102 7.439181 7.424425 5.673566 3.261563 2.079388 3.290690 3.822288 3.390183 2.153953 1.081643 4.147588 4.904873 4.299250 2.471368 0.000000 1.885017 4.402681 3.348334 2.697735 3.350048 4.488057 4.942351 4.471122 3.329688 3.316811 2.715710 4.345488 2.667335 5.262770 5.956754 5.235685 2.641439 2.931856 4.187488 4.988825 4.801454 3.738325 2.601426 4.773283 6.006222 5.717381 4.044334 3.880409 4.625473 6.003597 6.663958 6.140267 4.794528 4.321755 6.696932 7.747391 6.915306 4.656136 0.000000 2.373755 4.517185 3.483564 3.181050 3.122154 4.032777 4.311245 3.820371 2.854099 3.011413 2.808400 3.945087 2.451008 4.846862 5.268168 4.528929 3.519351 3.902382 5.152352 5.919095 5.649474 4.524670 3.525094 5.720359 6.933458 6.508177 4.667547 4.319359 5.210291 6.559439 7.097717 6.438505 5.060906 5.014784 7.318130 8.179933 7.120928 4.753475 0.971450 0.000000 C17H14CoN3O5 C1 1 C1 1 C1 1 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 0 0 0 0 0 0 385.13219999999984 AuxInfo=1/1/N:7,6,8,5,9,3,10,13,2,4,11,12;20,19,21,18,22,17;31,30,32,29,33,28;1;39/E:(2,3)(4,5)(6,7)(9,10,11,12);2*(2,3)(4,5);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8-1,9.1,10-1,11-1,12.1;2*1.3,2.3,3.3,4.3,5.3,6-1;;/rA:40CoO1C3OC3C3C3C3C3C3OO1NHHHNC3C3C3C3C3HHHHHNC3C3C3C3C3HHHHHOH/rB:;s2;s1s3;s3;s5;s6;s7;s8;s9;s1s10;s10;s1s5s9;s6;s7;s8;s1;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s1;s28;s29;s30;s31;s28s32;s29;s30;s31;s32;s33;s1;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2832283 0.1770157 0.1703234 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12720 NPrTT= 69513 LenC2= 11069 LenP2D= 35726. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 481 RedAO= T EigKep= 2.93D-04 NBF= 481 NBsUse= 481 1.00D-06 EigRej= -1.00D+00 NBFU= 481 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 503 503 506 506 507 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1341.88863819303 -1341.88863819304 -0.000000000014 -1341.88863819 2 -0.0000 1.274701368266e+03 -8.590901530761e+03 3.247192064592e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 813531 IEndB= 813531 NGot= 13421772800 MDV= 13421225126 LenX= 13421225126 LenY= 13420963494 Requested convergence on RMS density matrix=1.00D-08 within 64 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. -0.0000 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. MDV= 13421771434 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 7.45D-14 1.00D-09 XBig12= 8.77D+02 9.55D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.45D-14 1.00D-09 XBig12= 1.99D+02 1.72D+00. 120 vectors produced by pass 2 Test12= 7.45D-14 1.00D-09 XBig12= 2.39D+00 2.02D-01. 120 vectors produced by pass 3 Test12= 7.45D-14 1.00D-09 XBig12= 1.86D-02 1.99D-02. 120 vectors produced by pass 4 Test12= 7.45D-14 1.00D-09 XBig12= 4.45D-05 5.77D-04. 99 vectors produced by pass 5 Test12= 7.45D-14 1.00D-09 XBig12= 5.71D-08 9.87D-06. 27 vectors produced by pass 6 Test12= 7.45D-14 1.00D-09 XBig12= 5.40D-11 3.79D-07. 3 vectors produced by pass 7 Test12= 7.45D-14 1.00D-09 XBig12= 5.22D-14 1.22D-08. 3 vectors produced by pass 8 Test12= 7.45D-14 1.00D-09 XBig12= 2.79D-15 4.38D-09. 2 vectors produced by pass 9 Test12= 7.45D-14 1.00D-09 XBig12= 2.83D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 734 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 93 94 95 96 97 98 99 100 101 102 O O O O O V V V V V -0.263690 -0.262475 -0.260062 -0.257462 -0.231232 -0.101924 -0.092211 -0.087330 -0.080796 -0.061540 4.241009 1.797644 5.114810 5.403612 4.337775 7.124202 2.073683 1.827917 6.522843 1.678970 beta 93 94 95 96 97 98 99 100 101 102 O O O O O V V V V V -0.263690 -0.262475 -0.260062 -0.257462 -0.231232 -0.101924 -0.092211 -0.087330 -0.080796 -0.061540 4.241009 1.797644 5.114810 5.403612 4.337775 7.124202 2.073683 1.827917 6.522843 1.678970 1.274701368266D+03 429.832 -3.333 314.545 -21.899 21.691 416.886 478.165 -5.590 350.821 -31.178 30.932 498.960 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 35 36 37 38 39 40 Co O C O C C C C C C O O N H H H N C C C C C H H H H H N C C C C C H H H H H O H 59 17 13 17 13 13 13 13 13 13 17 17 14 1 1 1 14 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 1 1 1 1 1 17 1 0.00000 0.00000 0.00000 0.00000 0.00000 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.2657 43.3234 44.2742 50.0593 54.3666 69.7454 88.4207 117.2472 145.4365 171.2556 176.8741 185.5444 192.7776 199.7488 207.8257 225.0748 246.9449 256.6176 274.0293 284.2371 287.4601 324.6310 386.9577 393.2900 394.3512 395.8846 420.9656 442.5227 463.3158 465.9164 467.5118 479.9324 526.5454 566.4581 595.1416 644.0417 649.8472 651.5502 653.8709 684.3551 697.4722 698.9425 699.7910 728.8640 770.6840 773.5767 775.7998 791.4394 801.1780 853.7156 882.5010 886.1114 918.5129 958.9236 961.3452 965.3476 967.8668 999.6095 1000.1917 1029.7395 1030.1056 1031.3512 1037.8417 1038.4384 1048.9335 1054.1230 1060.5578 1092.5309 1094.1179 1099.7473 1105.8779 1109.8403 1170.6578 1171.5412 1172.6066 1183.3296 1201.5504 1225.3725 1239.4869 1282.7870 1327.0866 1329.8822 1346.0348 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