Gaussian 09 GINC-KIMIK2024 CBGUSER 000243014 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.13849999999996 0 1 AuxInfo=1/0/N:9,14,13,5,6,3,12,8,11,10,4,7,2,1/E:(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:34OCCC3CCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s4;s4;s3;s7;s8;s10s11;s10;s11;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s9;s9;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19449.inp" -scrdir="/scratch/" chk=000243014.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243014 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 7 34 3 4 5 6 9 15 16 7 8 17 18 19 20 21 22 10 11 23 24 25 26 12 13 12 14 27 28 29 30 31 32 33 1.386 0.9968 1.5541 1.5299 1.5439 1.5415 1.5255 1.1057 1.1114 1.4162 1.3963 1.0991 1.0941 1.093 1.0954 1.0946 1.095 1.4076 1.407 1.0898 1.0953 1.0952 1.0973 1.4011 1.4948 1.3973 1.4958 1.0877 1.0998 1.1016 1.0999 1.0971 1.0991 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 3 4 4 5 2 2 2 9 9 15 2 2 7 2 2 2 17 17 18 2 2 2 20 20 21 1 1 4 4 4 11 3 3 3 24 24 25 7 7 12 8 8 12 10 10 11 10 10 10 28 28 29 11 11 11 31 31 32 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 34 4 5 6 5 6 6 9 15 16 15 16 16 7 8 8 17 18 19 18 19 19 20 21 22 21 22 22 4 10 10 11 23 23 24 25 26 25 26 26 12 13 13 12 14 14 11 27 27 28 29 30 29 30 30 31 32 33 32 33 33 110.7381 109.4808 109.2493 109.3652 108.4082 112.4696 107.8062 113.8121 109.0767 108.709 109.8388 109.3329 105.7529 120.9556 122.313 116.7312 111.2424 111.2157 111.5693 107.2089 107.5186 107.8806 110.6982 111.6507 111.7508 107.2302 107.0489 108.2387 116.6532 120.7278 122.6189 121.9395 119.9535 118.107 110.9623 111.8597 111.3287 107.5813 107.4861 107.4106 118.6042 121.266 120.1298 119.8831 119.4625 120.6545 120.2231 119.4812 120.2956 111.1173 112.6781 111.0791 107.1682 107.3562 107.1752 112.6987 111.1674 111.2209 107.0578 107.0617 107.353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 34 34 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 15 15 15 16 16 16 2 2 8 8 2 2 7 7 1 1 4 4 4 4 23 23 7 7 13 13 7 7 7 12 12 12 8 8 14 14 8 8 8 12 12 12 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 4 10 9 15 16 9 15 16 9 15 16 7 8 7 8 7 8 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 1 10 1 10 11 23 11 23 12 13 12 13 12 14 12 14 11 27 11 27 28 29 30 28 29 30 10 27 10 27 31 32 33 31 32 33 -179.1402 0.9384 59.7786 -177.1884 -62.3281 178.3545 -58.6125 56.2478 -63.8662 59.1668 174.0271 59.8472 -120.0201 -59.2496 120.8831 -178.355 1.7777 -57.6825 -177.1152 62.3799 61.5601 -57.8726 -178.3775 -176.4368 64.1305 -56.3743 -57.1011 -176.4856 62.1205 -178.9646 61.6509 -59.743 61.579 -57.8055 -179.1994 -175.8389 64.014 -56.168 61.5455 -58.6016 -178.7835 -54.0773 -174.2244 65.5937 0.1816 -179.8987 -179.944 -0.0243 179.951 0.0206 0.0784 -179.8519 179.8886 -0.1065 -0.028 179.9769 -0.0803 179.9268 179.8513 -0.1417 0.0279 -179.965 -179.977 0.0302 -120.9034 -0.6168 119.6517 59.1015 179.3882 -60.3434 0.0242 -179.9829 -179.9829 0.01 179.5201 -60.2855 59.2826 -0.4729 119.7215 -120.7104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 7750 NPrTT= 38580 LenC2= 7388 LenP2D= 24857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.56D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00221 0.00239 0.00336 0.00442 0.00822 0.01096 0.01497 0.01535 0.01593 0.01782 0.01966 0.02054 0.02076 0.02102 0.02185 0.03271 0.03525 0.04714 0.05211 0.05403 0.05413 0.05581 0.05613 0.05640 0.05793 0.05930 0.06521 0.06977 0.07164 0.07193 0.07336 0.08921 0.12449 0.14328 0.14762 0.15227 0.15677 0.15941 0.15967 0.15995 0.16000 0.16001 0.16002 0.16013 0.16015 0.16036 0.16076 0.16107 0.16205 0.16251 0.16361 0.16447 0.18618 0.21287 0.22636 0.23133 0.23784 0.24190 0.24989 0.27504 0.28140 0.28443 0.29949 0.31667 0.32160 0.32509 0.33036 0.33137 0.33205 0.33489 0.33700 0.33773 0.33787 0.33882 0.33918 0.34019 0.34132 0.34212 0.34223 0.34300 0.34331 0.34430 0.34542 0.34921 0.35316 0.35345 0.39100 0.40768 0.42914 0.43799 0.45523 0.47727 0.48389 0.49922 0.55963 RFO step: Lambda=-1.68533467D-07. 1 2 0.00096238 0.00000052 0.00000038 0.00000004 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 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 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 2.68074 1.86929 2.96816 2.92756 2.94955 2.93387 2.91799 2.09715 2.08541 2.69753 2.67639 2.08196 2.08997 2.09197 2.08944 2.08993 2.08753 2.68532 2.67990 2.06802 2.09018 2.08950 2.08905 2.67304 2.87364 2.66758 2.87268 2.07367 2.08313 2.09749 2.09709 2.08607 2.09140 2.09115 1.92152 1.93693 1.89454 1.89639 1.90674 1.95537 1.87184 2.01578 1.86925 1.89109 1.90981 1.90536 1.86681 2.13231 2.12384 2.02700 1.93911 1.93121 1.91793 1.89444 1.89283 1.88707 1.90124 1.94875 1.96698 1.87669 1.87774 1.88905 2.06297 2.08389 2.13633 2.15494 2.07216 2.05609 1.92686 1.95859 1.93929 1.87411 1.88019 1.88166 2.07058 2.10096 2.11165 2.06063 2.10517 2.11739 2.11689 2.07588 2.09041 1.92860 1.96250 1.96112 1.86166 1.86243 1.88196 1.94501 1.94489 1.94630 1.87797 1.87834 1.86753 -3.12904 0.01535 1.01984 -3.13137 -1.12314 3.11546 -1.03574 0.97248 -1.13755 0.99443 3.00265 1.02147 -2.12923 -1.06688 2.06561 -3.13850 -0.00601 -1.06472 3.11280 1.03013 1.04959 -1.05607 -3.13874 -3.11066 1.06686 -1.01581 -0.98264 -3.05266 1.09993 -3.12896 1.08421 -1.04639 1.06209 -1.00793 -3.13853 -3.10487 1.08835 -1.01986 1.06815 -1.02181 -3.13003 -0.96948 -3.05944 1.11553 -0.00566 3.13304 -3.13862 0.00008 -3.13070 0.01029 0.00230 -3.13989 3.13756 -0.00237 -0.00111 -3.14104 -0.00354 3.13646 3.13865 -0.00454 -0.00016 -3.14025 3.13976 -0.00032 -3.13579 -1.05784 1.06937 0.00750 2.08546 -2.07052 0.00237 -3.14075 -3.13762 0.00245 3.12471 -1.06042 1.02523 -0.01853 2.07952 -2.11801 0.00011 0.00002 0.00004 -0.00006 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00010 0.00007 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00008 -0.00008 0.00002 0.00000 -0.00001 -0.00001 -0.00008 0.00002 0.00008 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00006 0.00004 -0.00002 -0.00003 0.00006 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00006 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00002 0.00000 -0.00016 -0.00004 0.00000 -0.00001 -0.00001 0.00003 -0.00012 0.00004 -0.00006 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00006 -0.00013 0.00001 -0.00001 -0.00003 -0.00005 -0.00012 0.00001 0.00005 0.00005 -0.00003 0.00000 -0.00002 -0.00004 -0.00003 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-0.00008 -0.00018 -0.00026 -0.00009 -0.00017 0.00003 -0.00005 -0.00003 -0.00006 0.00004 0.00002 -0.00045 -0.00079 -0.00043 -0.00052 -0.00087 -0.00051 0.00016 0.00019 0.00024 0.00027 -0.00004 -0.00008 -0.00006 -0.00012 -0.00016 -0.00014 2.68098 1.86934 2.96823 2.92741 2.94954 2.93393 2.91804 2.09718 2.08542 2.69729 2.67656 2.08191 2.08995 2.09201 2.08947 2.08992 2.08752 2.68552 2.67971 2.06806 2.09018 2.08947 2.08901 2.67283 2.87371 2.66776 2.87277 2.07367 2.08320 2.09745 2.09702 2.08606 2.09138 2.09113 1.92159 1.93663 1.89459 1.89665 1.90694 1.95525 1.87176 2.01600 1.86923 1.89097 1.90983 1.90532 1.86674 2.13232 2.12381 2.02702 1.93914 1.93120 1.91787 1.89455 1.89281 1.88701 1.90116 1.94868 1.96714 1.87667 1.87774 1.88904 2.06294 2.08388 2.13635 2.15493 2.07214 2.05612 1.92686 1.95855 1.93938 1.87406 1.88021 1.88164 2.07052 2.10066 2.11201 2.06059 2.10524 2.11735 2.11696 2.07584 2.09038 1.92870 1.96248 1.96098 1.86134 1.86243 1.88232 1.94495 1.94487 1.94629 1.87800 1.87839 1.86756 -3.12876 0.01547 1.01854 -3.13251 -1.12444 3.11427 -1.03679 0.97128 -1.13867 0.99347 3.00153 1.02138 -2.12924 -1.06698 2.06559 -3.13855 -0.00599 -1.06452 3.11284 1.03029 1.04959 -1.05624 -3.13880 -3.11075 1.06661 -1.01595 -0.98244 -3.05234 1.10019 -3.12849 1.08480 -1.04586 1.06244 -1.00746 -3.13812 -3.10564 1.08766 -1.02056 1.06724 -1.02264 -3.13086 -0.97029 -3.06017 1.11479 -0.00551 3.13336 -3.13855 0.00033 -3.13089 0.00999 0.00219 -3.14012 3.13755 -0.00245 -0.00129 -3.14129 -0.00362 3.13630 3.13868 -0.00458 -0.00020 -3.14030 3.13980 -0.00031 -3.13624 -1.05862 1.06894 0.00698 2.08459 -2.07102 0.00253 -3.14056 -3.13737 0.00272 3.12467 -1.06050 1.02517 -0.01865 2.07937 -2.11815 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000024 0.005843 0.000962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.898950e-07 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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 14 7 34 3 4 5 6 9 15 16 7 8 17 18 19 20 21 22 10 11 23 24 25 26 12 13 12 14 27 28 29 30 31 32 33 1.4186 0.9892 1.5707 1.5492 1.5608 1.5525 1.5441 1.1098 1.1036 1.4275 1.4163 1.1017 1.106 1.107 1.1057 1.1059 1.1047 1.421 1.4181 1.0944 1.1061 1.1057 1.1055 1.4145 1.5207 1.4116 1.5202 1.0973 1.1023 1.1099 1.1097 1.1039 1.1067 1.1066 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 3 3 3 4 4 5 2 2 2 9 9 15 2 2 7 2 2 2 17 17 18 2 2 2 20 20 21 1 1 4 4 4 11 3 3 3 24 24 25 7 7 12 8 8 12 10 10 11 10 10 10 28 28 29 11 11 11 31 31 32 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 34 4 5 6 5 6 6 9 15 16 15 16 16 7 8 8 17 18 19 18 19 19 20 21 22 21 22 22 4 10 10 11 23 23 24 25 26 25 26 26 12 13 13 12 14 14 11 27 27 28 29 30 29 30 30 31 32 33 32 33 33 110.095 110.9779 108.5492 108.655 109.2481 112.0346 107.2486 115.4957 107.1003 108.3517 109.4242 109.1693 106.9604 122.1726 121.6869 116.1386 111.1029 110.6499 109.8896 108.5432 108.4514 108.1209 108.933 111.655 112.6994 107.5264 107.5863 108.2346 118.1992 119.3981 122.4025 123.4687 118.726 117.8053 110.4011 112.219 111.1132 107.3786 107.7272 107.8112 118.6356 120.3759 120.9884 118.0653 120.6173 121.3173 121.2891 118.9389 119.772 110.5006 112.4432 112.3637 106.665 106.7094 107.8286 111.4411 111.4342 111.5148 107.6 107.6208 107.0016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 34 34 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 15 15 15 16 16 16 2 2 8 8 2 2 7 7 1 1 4 4 4 4 23 23 7 7 13 13 7 7 7 12 12 12 8 8 14 14 8 8 8 12 12 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 4 10 9 15 16 9 15 16 9 15 16 7 8 7 8 7 8 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 24 25 26 24 25 26 24 25 26 1 10 1 10 11 23 11 23 12 13 12 13 12 14 12 14 11 27 11 27 28 29 30 28 29 30 10 27 10 27 31 32 33 31 32 -179.2809 0.8796 58.4323 -179.4141 -64.3515 178.5027 -59.3437 55.7189 -65.1768 56.9768 172.0394 58.526 -121.9959 -61.1277 118.3505 -179.8226 -0.3445 -61.0039 178.3503 59.0223 60.1374 -60.5084 -179.8364 -178.2276 61.1266 -58.2014 -56.3013 -174.9043 63.0213 -179.2763 62.1207 -59.9536 60.8531 -57.75 -179.8243 -177.8962 62.3579 -58.4339 61.2003 -58.5456 -179.3374 -55.5472 -175.2931 63.9151 -0.3245 179.5098 -179.8298 0.0045 -179.3759 0.5898 0.132 -179.9022 179.769 -0.1357 -0.0634 -179.9681 -0.2026 179.7061 179.8314 -0.2599 -0.0094 -179.9228 179.8948 -0.0186 -179.6675 -60.6095 61.2706 0.43 119.4879 -118.6319 0.1358 -179.9515 -179.7722 0.1405 179.0327 -60.7578 58.7414 -1.0616 119.1479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 172.13849999999996 AuxInfo=1/0/N:9,14,13,5,6,3,12,8,11,10,4,7,2,1/E:(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:34OCCC3CCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s4;s4;s3;s7;s8;s10s11;s10;s11;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s9;s9;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.825774 0.000000 2.910545 1.554116 0.000000 2.384840 1.529851 2.518237 0.000000 2.874777 1.543888 2.526048 2.493141 0.000000 4.351807 1.541485 2.525903 2.553278 2.493049 0.000000 1.385988 2.564132 3.089232 1.416166 3.056324 3.882052 0.000000 3.645078 2.563956 3.616444 1.396313 3.598832 2.876071 2.394601 0.000000 3.789338 2.580054 1.525472 3.030684 3.913570 3.076238 3.641404 3.706488 0.000000 2.428137 3.874270 4.401309 2.477054 4.369473 5.027908 1.407568 2.803657 4.674255 0.000000 4.164203 3.864847 4.783745 2.451116 4.761873 4.280068 2.778549 1.406995 4.718794 2.426280 0.000000 3.691713 4.371726 5.097336 2.842002 5.069485 5.173777 2.415134 2.427198 5.126157 1.401146 1.397340 0.000000 2.892871 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0.35521 0.91854 0.91091 0.77757 -0.24364 -0.16219 0.19934 1.17433 0.81393 0.74657 0.57070 0.93009 0.91989 0.79098 0.24073 0.15850 0.25574 1.17416 0.81428 0.72190 0.73349 0.91716 0.89099 0.93807 0.19926 0.16040 0.24927 1.17416 0.81427 0.72404 0.72600 0.91932 0.90392 0.92641 0.23267 0.19139 0.23135 0.51635 0.29215 0.50903 0.23839 0.50935 0.22027 0.51589 0.27058 0.51718 0.27604 0.51538 0.26009 0.51603 0.26497 0.51740 0.26069 0.52096 0.21912 0.51563 0.27175 0.51726 0.26844 0.51376 0.25169 0.52121 0.23582 0.50944 0.24298 0.52176 0.30077 0.50934 0.24265 0.51506 0.26325 0.51195 0.26024 0.51202 0.26033 0.48082 0.19216 1.7501 1.0865 -0.2035 2.0699 -82.6994 -77.3294 -90.3693 4.0604 -0.6138 -0.8273 0.7666 6.1366 -6.9032 4.0604 -0.6138 -0.8273 34.8653 28.4023 3.7307 20.1153 4.4172 -0.7796 5.8472 2.0733 0.3453 1.0192 -2152.7096 -1178.2087 -552.0777 -1.1012 -9.8805 -1.9752 -2.4106 5.8588 -13.3913 -582.6334 -476.2614 -301.8915 -3.9131 5.2785 -3.7072 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 0 172.13849999999996 AuxInfo=1/0/N:9,14,13,5,6,3,12,8,11,10,4,7,2,1/E:(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:34OCCC3CCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s4;s4;s3;s7;s8;s10s11;s10;s11;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s9;s9;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.923362 0.000000 3.010807 1.570681 0.000000 2.442098 1.549201 2.570863 0.000000 3.030023 1.560832 2.542246 2.535839 0.000000 4.456073 1.552537 2.537209 2.571982 2.506719 0.000000 1.418588 2.606291 3.163303 1.427472 3.144192 3.920587 0.000000 3.710341 2.590542 3.691867 1.416283 3.632295 2.885117 2.413469 0.000000 3.845685 2.634262 1.544135 3.115771 3.964693 3.138227 3.710274 3.842875 0.000000 2.451671 3.922839 4.496372 2.496174 4.462008 5.063459 1.421009 2.813787 4.769864 0.000000 4.247524 3.915227 4.893124 2.496454 4.826865 4.297249 2.828943 1.418144 4.879710 2.463246 0.000000 3.735096 4.413189 5.196134 2.864056 5.141176 5.191927 2.438581 2.426416 5.252895 1.414512 1.411624 0.000000 2.887316 5.156683 5.501434 3.881675 5.479607 6.443280 2.552857 4.334405 5.794517 1.520667 3.858512 2.555038 0.000000 5.767550 5.138854 6.158754 3.878097 6.081144 5.154261 4.348983 2.553020 5.977246 3.861316 1.520156 2.556233 5.110048 0.000000 3.876774 2.173408 1.109764 3.506631 2.728209 2.705104 4.177202 4.570635 2.180754 5.550252 5.859830 6.246914 6.528661 7.061612 0.000000 2.289327 2.185483 1.103552 2.827084 2.715022 3.484767 2.893946 4.137623 2.172844 4.209812 5.164926 5.169098 4.952574 6.560821 1.778738 0.000000 2.325590 2.210944 2.797791 2.791174 1.101727 3.485321 2.861862 4.067177 4.248218 4.147220 5.073319 5.081626 4.902552 6.455944 3.105511 2.511679 0.000000 3.617834 2.208368 3.517716 2.789125 1.105965 2.757084 3.461152 3.566624 4.818120 4.581384 4.664346 5.069065 5.653374 5.785946 3.738598 3.748863 1.792193 0.000000 3.889193 2.199403 2.764931 3.501633 1.107023 2.721201 4.170309 4.547463 4.233150 5.528166 5.824296 6.213097 6.508380 7.016816 2.484407 3.034125 1.792019 1.791716 0.000000 5.044953 2.178729 2.721641 3.517410 2.726458 1.105684 4.760457 3.983453 3.438964 6.005547 5.398662 6.248206 7.312515 6.246912 2.418330 3.694458 3.735250 3.101153 2.471978 0.000000 4.912559 2.213752 3.519243 2.863449 2.741625 1.105943 4.225383 2.848409 4.173829 5.222842 4.165787 5.176624 6.646048 4.848923 3.708463 4.353427 3.775055 2.528322 3.044111 1.783856 0.000000 4.925317 2.225832 2.834379 2.861651 3.501486 1.104671 4.230032 2.833901 2.846095 5.224547 4.154214 5.171740 6.651717 4.833301 3.113594 3.865033 4.383202 3.784909 3.755053 1.783513 1.791081 0.000000 4.600480 2.779268 3.935745 2.166404 3.874070 2.443105 3.410778 1.094351 4.006521 3.907985 2.157917 3.409186 5.428641 2.724177 4.636566 4.617339 4.552211 3.729611 4.615690 3.526120 2.240221 2.211411 0.000000 4.352107 3.579433 2.190545 4.105714 4.732081 4.127667 4.476528 4.903559 1.106074 5.495878 5.859394 6.096506 6.326498 6.966814 2.531605 2.488403 4.877429 5.684639 4.868019 4.243853 5.198971 3.852398 5.105413 0.000000 4.764349 2.944833 2.213196 3.538199 4.358438 2.862581 4.428359 3.949937 1.105714 5.440586 5.054251 5.687958 6.609235 5.934434 2.541681 3.108843 4.873026 5.092950 4.520785 3.086018 3.888441 2.269519 3.812814 1.782298 0.000000 3.560270 2.898088 2.199136 2.784789 4.306690 3.550995 3.181828 3.345568 1.105477 3.997663 4.137334 4.397268 5.010771 5.238157 3.108048 2.552717 4.482818 5.044268 4.815497 4.125064 4.440392 3.164200 3.698502 1.786083 1.786747 0.000000 4.617190 5.510515 6.256889 3.961374 6.199075 6.254587 3.430975 3.426511 6.228379 2.169596 2.176046 1.097340 2.749941 2.768380 7.321285 6.181736 6.086740 6.074589 7.282067 7.323050 6.188783 6.183709 4.319623 7.020521 6.657064 5.302869 0.000000 3.973930 6.053104 6.467307 4.663569 6.438109 7.231799 3.463064 4.838012 6.631460 2.168348 4.050967 2.641169 1.102347 5.054643 7.521885 5.985772 5.922599 6.512857 7.495954 8.165637 7.355769 7.357640 5.908657 7.180058 7.379442 5.754695 2.371532 0.000000 2.897875 5.382985 5.405446 4.256998 5.799141 6.740133 2.900404 4.864858 5.562127 2.198440 4.523104 3.300126 1.109944 5.802739 6.423391 4.737670 5.156396 6.163905 6.745553 7.537353 7.108375 6.887592 5.940212 5.913958 6.470778 4.771472 3.523819 1.774516 0.000000 2.903778 5.382676 5.804838 4.258411 5.384333 6.738436 2.903454 4.862995 6.351563 2.197292 4.517389 3.294170 1.109732 5.793514 6.743622 5.161860 4.667853 5.487629 6.388147 7.538292 6.873432 7.111846 5.938726 6.877969 7.202002 5.702880 3.515068 1.774857 1.793802 0.000000 6.266213 6.051631 7.009779 4.675703 6.938406 6.201984 4.871256 3.471874 6.789464 4.075870 2.180898 2.663475 5.076447 1.103902 7.969119 7.300498 7.195387 6.635712 7.925888 7.302192 5.911293 5.892853 3.796069 7.721205 6.829347 5.949190 2.412842 4.783328 5.797621 5.791965 0.000000 6.249600 5.337932 6.548929 4.232288 6.108703 5.162550 4.857629 2.885862 6.537137 4.505851 2.182959 3.285188 5.782986 1.106723 7.355359 7.018744 6.583442 5.633506 6.999371 6.216367 4.631349 4.949573 2.799543 7.585513 6.412861 5.931485 3.530033 5.762758 6.575505 6.316158 1.783888 0.000000 6.256031 5.330421 6.196342 4.226564 6.470020 5.146420 4.862030 2.873782 5.773487 4.517901 2.183865 3.298513 5.800912 1.106586 7.059090 6.717024 6.936874 6.282782 7.318290 6.197614 4.949040 4.601026 2.773611 6.727728 5.573339 5.046522 3.550233 5.782474 6.347007 6.582020 1.784014 1.779203 0.000000 0.989186 3.907151 3.914218 3.271431 3.938667 5.430780 1.988750 4.401430 4.613274 2.475410 4.679886 3.881287 2.343550 6.180366 4.769509 3.085061 3.117176 4.448539 4.782132 6.034055 5.852746 5.862202 5.375653 5.000488 5.585477 4.212906 4.585932 3.440440 2.209285 2.226962 6.525585 6.724854 6.732440 0.000000 0.8622098 0.5472749 0.4164269 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 7750 NPrTT= 38580 LenC2= 7371 LenP2D= 24698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.93D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -581.433037264521 -581.554447606786 -0.121410342265 -581.797114911754 -0.242667304968 -581.800292830834 -0.003177919080 -581.808698141402 -0.008405310569 -581.809262125091 -0.000563983689 -581.809272871373 -0.000010746282 -581.809275215348 -0.000002343974 -581.809193338571 0.000081876777 -581.809193757124 -0.000000418554 -581.809193772186 -0.000000015062 -581.809193901737 -0.000000129551 -581.809193905617 -0.000000003879 -581.809193905803 -0.000000000186 -581.809193905909 -0.000000000106 -581.809193905913 -0.000000000004 -581.809193906 16 5.793490062309e+02 -3.239330214912e+03 1.134949588212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.88529766e-01 4.27457914e-01 -8.00731040e-02 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005596438 0.026459077 -0.000273629 -0.004467210 0.001499321 0.003458880 -0.002488345 0.011084862 -0.000344283 -0.005281827 -0.001354501 0.000900513 0.000711117 0.007618446 0.003503514 0.001994769 0.000027475 -0.002343848 0.004354316 -0.006933259 -0.000302668 0.001479848 -0.003054667 -0.000058387 0.000292867 -0.000786976 -0.004354518 -0.002250280 -0.000077545 0.000267980 0.005664239 -0.005098907 -0.000525753 -0.001779296 -0.001276683 0.000145653 0.005958677 0.006567940 -0.000714785 0.005610670 -0.008811801 -0.000496936 -0.002400990 -0.002211211 0.001741779 -0.001128592 -0.005420908 0.000302668 -0.000118038 0.000846085 -0.000537738 0.003274627 -0.004866715 0.005933038 -0.009213148 -0.002184271 0.000011655 -0.006466377 0.002556030 0.000689150 0.003260575 -0.003264067 0.005766341 0.001371285 -0.004674490 -0.004336808 -0.001551133 -0.002355617 0.000243207 -0.003216305 0.003271159 -0.005237933 -0.002678724 -0.006123629 -0.001552871 0.005150844 0.000316257 -0.000826275 0.006151031 -0.000145577 -0.000757920 0.001266407 0.001896535 -0.003184014 0.003214149 0.006058353 -0.000492484 0.001941968 0.002073105 0.002794711 0.004226291 0.001959507 -0.000572078 -0.000593214 -0.003938097 0.003504757 -0.001433268 -0.004070162 -0.003156347 -0.005260499 -0.005585065 0.000805428 0.026459077 0.004534764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -581.818733095988 -581.818763193984 -0.000030097996 -581.818751778474 0.000011415510 -581.818751741758 0.000000036716 -581.818752156499 -0.000000414741 -581.818752305820 -0.000000149322 -581.818752312896 -0.000000007075 -581.818752313022 -0.000000000126 -581.818752313080 -0.000000000058 -581.818752313067 0.000000000013 -581.818752313 10 5.786747325677e+02 -3.212416006854e+03 1.121890819663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784880 -9.953148 -9.909972 -9.906552 -9.905204 -9.902624 -9.901018 -9.893871 -9.888162 -9.885169 -9.872018 -9.871824 -9.866083 -9.863600 -0.961391 -0.773884 -0.733377 -0.701668 -0.673361 -0.644710 -0.624001 -0.613027 -0.596729 -0.552756 -0.533763 -0.524348 -0.480582 -0.469216 -0.427368 -0.403469 -0.390071 -0.387047 -0.383147 -0.371440 -0.365603 -0.362349 -0.357028 -0.352439 -0.334869 -0.331284 -0.324275 -0.320403 -0.314278 -0.311152 -0.299153 -0.296699 -0.286097 -0.272497 -0.265435 -0.259740 -0.252128 -0.207382 -0.180628 -0.025470 -0.016786 0.032444 0.088460 0.098088 0.100463 0.103588 0.106024 0.112893 0.127003 0.134366 0.139908 0.145287 0.150766 0.156256 0.157978 0.163022 0.167133 0.168735 0.174514 0.181048 0.187864 0.191543 0.194654 0.198565 0.203366 0.212664 0.218619 0.224793 0.230709 0.243851 0.254280 0.260440 0.263074 0.266195 0.271326 0.279195 0.282158 0.289684 0.321335 0.325334 0.330648 0.331156 0.349435 0.356857 0.357232 0.366337 0.377483 0.387698 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2.840436 2.727552 2.694279 2.620145 2.658070 2.817793 2.684709 2.690714 2.594573 2.751176 2.676418 3.033791 2.708802 2.660198 2.961121 2.751638 2.647874 2.646384 2.776605 2.692683 2.974847 2.779090 3.176651 3.007312 5.101404 57.409987 57.415615 57.409549 57.400785 57.401064 57.397618 57.397029 57.396365 57.388060 57.399236 57.396147 57.389806 57.386509 105.844968 5.786747325677D+02 PT5764.300S 2018-01-21T12:47:37.000+01:00 Mulliken charges: 1 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.438141 0.237249 -0.407657 0.331007 -0.777286 -0.804979 -0.046410 -0.559463 -0.737188 0.303007 0.502021 -0.601456 -0.798984 -0.843527 0.191500 0.252589 0.270385 0.213528 0.206773 0.224523 0.219001 0.221913 0.259919 0.212624 0.214297 0.234548 0.242976 0.247579 0.177473 0.248005 0.221695 0.227813 0.227652 0.327015 0.00000 -9.90262 -9.90102 -9.89387 -9.88816 -9.88517 -9.87202 -9.87182 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176 177 178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78488 -9.95315 -9.90997 -9.90655 -9.90520 -9.90262 -9.90102 -9.89387 -9.88816 -9.88517 -9.87202 -9.87182 -9.86608 -9.86360 -0.96139 -0.77388 -0.73338 -0.70167 -0.67336 -0.64471 -0.62400 -0.61303 -0.59673 -0.55276 -0.53376 -0.52435 -0.48058 -0.46922 -0.42737 -0.40347 -0.39007 -0.38705 -0.38315 -0.37144 -0.36560 -0.36235 -0.35703 -0.35244 -0.33487 -0.33128 -0.32427 -0.32040 -0.31428 -0.31115 -0.29915 -0.29670 -0.28610 -0.27250 -0.26544 -0.25974 -0.25213 -0.20738 -0.18063 -0.02547 -0.01679 0.03244 0.08846 0.09809 0.10046 0.10359 0.10602 0.11289 0.12700 0.13437 0.13991 0.14529 0.15077 0.15626 0.15798 0.16302 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-0.00118 -0.01073 0.04940 0.00285 0.00344 -0.01375 -0.01838 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13230 0.85944 0.94474 0.90670 1.16814 0.97800 1.31018 0.40206 0.21292 0.53636 1.17440 0.81393 0.72401 0.53241 0.83509 0.86116 0.86183 0.04717 -0.03411 -0.01348 1.17432 0.81419 0.72266 0.64497 0.88970 0.91622 0.84298 0.15925 0.17970 0.03768 1.17439 0.81385 0.75012 0.43427 0.90472 0.90039 0.77773 -0.13589 -0.19125 0.22840 1.17427 0.81423 0.72346 0.71919 0.90920 0.92627 0.86492 0.21412 0.23809 0.16043 1.17426 0.81421 0.72307 0.72421 0.91031 0.87618 0.91663 0.25468 0.15633 0.23480 1.17442 0.81374 0.76014 0.44453 0.89599 0.80253 0.83467 0.03889 0.05034 0.20740 1.17435 0.81387 0.74446 0.61367 0.91695 0.93121 0.77613 0.06807 0.24583 0.26386 1.17425 0.81435 0.72280 0.69766 0.92009 0.90881 0.87481 0.23772 0.21999 0.15505 1.17432 0.81396 0.74575 0.38870 0.89557 0.89943 0.80840 -0.24243 -0.06272 0.23342 1.17438 0.81399 0.75268 0.38391 0.90993 0.90018 0.77448 -0.23830 -0.15223 0.20219 1.17438 0.81395 0.74884 0.57396 0.92350 0.91167 0.78228 0.24417 0.21146 0.26418 1.17419 0.81431 0.71800 0.75423 0.92204 0.89199 0.91771 0.28543 0.19451 0.21393 1.17420 0.81430 0.72275 0.73413 0.91300 0.89338 0.92285 0.23184 0.18997 0.23217 0.51468 0.30228 0.51236 0.23953 0.50925 0.22900 0.51103 0.27909 0.51150 0.28863 0.51157 0.27078 0.51181 0.27331 0.51313 0.26616 0.51918 0.22614 0.51125 0.27963 0.51287 0.27531 0.51036 0.25947 0.51750 0.24635 0.51020 0.23802 0.50736 0.26167 0.50727 0.25973 0.51200 0.26740 0.50868 0.26365 0.50878 0.26385 0.48414 0.14914 Mulliken charges: 1 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.450824 0.197585 -0.381675 0.343283 -0.744173 -0.784678 -0.022662 -0.548393 -0.725514 0.345605 0.478782 -0.648380 -0.886340 -0.828582 0.183043 0.248109 0.261753 0.209883 0.199873 0.217647 0.214881 0.220708 0.254685 0.209111 0.211817 0.230166 0.236155 0.251783 0.230976 0.233004 0.220607 0.227672 0.227369 0.366723 0.00000 6.25987962e-01 3.58121712e-01 -7.26381057e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5911 0.9103 -0.1846 1.8424 -82.6836 -77.2051 -90.6296 4.0138 -0.7144 -0.9527 0.8225 6.3010 -7.1235 4.0138 -0.7144 -0.9527 31.7552 27.5975 4.8897 22.0060 2.7229 -1.1699 3.0554 2.0541 0.1127 0.9729 -2221.9896 -1207.5256 -565.2694 -2.9834 -11.9904 5.7007 6.3770 11.1168 -2.9946 -602.7314 -498.2623 -306.1405 -1.5653 7.0487 -4.1423 0 -581.8187523 7.935E-9 4.382E-5 0.611515,4.6846386,-5.2961536,2.9841641,-0.5311348,-0.7083361 C01 [X(C13H20O1)] 0.625988 0.3581217 -0.0726381 @ -0.000070422 0.000064468 0.000009740 -0.000006717 0.000014369 0.000048813 0.000041058 -0.000003141 -0.000029368 -0.000031546 0.000144365 -0.000027987 0.000023052 -0.000002421 0.000008416 0.000047895 -0.000031476 0.000005994 -0.000073523 -0.000168909 0.000030895 0.000118258 -0.000043209 -0.000029667 0.000014856 0.000021676 -0.000021099 0.000177106 -0.000094782 -0.000001880 -0.000116755 -0.000060023 0.000005166 -0.000056191 0.000129204 0.000011477 -0.000089032 0.000077641 0.000030597 0.000025970 -0.000034078 -0.000006822 -0.000007019 0.000004114 0.000000711 -0.000002279 0.000007750 0.000012045 -0.000011008 -0.000024457 0.000002430 -0.000010135 -0.000013164 -0.000001679 -0.000012319 -0.000016787 -0.000001062 -0.000005115 0.000002768 -0.000007559 -0.000004803 -0.000004789 -0.000007718 0.000007283 -0.000010710 0.000007272 -0.000009353 -0.000013790 -0.000003947 -0.000002503 0.000002297 -0.000005378 0.000002898 0.000019080 -0.000008822 -0.000010253 0.000001914 -0.000003103 0.000000493 0.000003983 -0.000002152 0.000017434 0.000019709 -0.000013545 0.000035855 -0.000011848 0.000004723 0.000002284 -0.000033629 0.000009445 -0.000002654 0.000011976 -0.000004194 0.000002873 0.000006304 -0.000013001 0.000003477 0.000010472 -0.000004296 0.000000836 0.000025123 0.000005553 172.13849999999996 AuxInfo=1/0/N:9,14,13,5,6,3,12,8,11,10,4,7,2,1/E:(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:34OCCC3CCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s4;s4;s3;s7;s8;s10s11;s10;s11;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s9;s9;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000243014 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:9,14,13,5,6,3,12,8,11,10,4,7,2,1/E:(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:34OCCC3CCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s4;s4;s3;s7;s8;s10s11;s10;s11;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s9;s9;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2274.inp" -scrdir="/scratch/" chk=000243014-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243014 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000047 0.040545 0.007543 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.181104e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 930.0317089939 180 416 180 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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 0 172.13849999999996 AuxInfo=1/0/N:9,14,13,5,6,3,12,8,11,10,4,7,2,1/E:(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:34OCCC3CCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s4;s4;s3;s7;s8;s10s11;s10;s11;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s9;s9;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.923362 0.000000 3.010807 1.570680 0.000000 2.442099 1.549201 2.570863 0.000000 3.030022 1.560832 2.542245 2.535840 0.000000 4.456073 1.552537 2.537209 2.571982 2.506719 0.000000 1.418587 2.606292 3.163302 1.427472 3.144192 3.920587 0.000000 3.710341 2.590543 3.691867 1.416283 3.632296 2.885117 2.413469 0.000000 3.845685 2.634262 1.544135 3.115770 3.964692 3.138226 3.710274 3.842875 0.000000 2.451671 3.922840 4.496372 2.496174 4.462007 5.063459 1.421009 2.813787 4.769864 0.000000 4.247525 3.915228 4.893124 2.496454 4.826866 4.297249 2.828944 1.418144 4.879709 2.463247 0.000000 3.735096 4.413189 5.196133 2.864056 5.141176 5.191927 2.438581 2.426415 5.252894 1.414512 1.411624 0.000000 2.887316 5.156684 5.501434 3.881676 5.479607 6.443280 2.552858 4.334405 5.794517 1.520667 3.858512 2.555038 0.000000 5.767550 5.138855 6.158754 3.878096 6.081144 5.154261 4.348984 2.553020 5.977245 3.861316 1.520156 2.556232 5.110048 0.000000 3.876773 2.173408 1.109763 3.506631 2.728208 2.705104 4.177201 4.570635 2.180754 5.550251 5.859830 6.246913 6.528661 7.061611 0.000000 2.289327 2.185483 1.103552 2.827084 2.715022 3.484767 2.893946 4.137624 2.172844 4.209812 5.164927 5.169098 4.952575 6.560821 1.778737 0.000000 2.325590 2.210944 2.797790 2.791175 1.101726 3.485321 2.861862 4.067177 4.248218 4.147220 5.073320 5.081626 4.902553 6.455944 3.105510 2.511679 0.000000 3.617834 2.208368 3.517716 2.789126 1.105965 2.757084 3.461152 3.566625 4.818120 4.581384 4.664347 5.069065 5.653374 5.785947 3.738597 3.748863 1.792193 0.000000 3.889193 2.199403 2.764931 3.501634 1.107024 2.721201 4.170309 4.547463 4.233150 5.528166 5.824297 6.213097 6.508381 7.016816 2.484407 3.034125 1.792019 1.791716 0.000000 5.044952 2.178729 2.721640 3.517410 2.726458 1.105684 4.760457 3.983453 3.438963 6.005547 5.398662 6.248206 7.312515 6.246911 2.418330 3.694458 3.735249 3.101153 2.471978 0.000000 4.912559 2.213752 3.519243 2.863450 2.741626 1.105943 4.225383 2.848409 4.173829 5.222842 4.165788 5.176624 6.646048 4.848923 3.708463 4.353428 3.775055 2.528323 3.044111 1.783856 0.000000 4.925318 2.225833 2.834379 2.861651 3.501487 1.104671 4.230032 2.833901 2.846095 5.224547 4.154214 5.171740 6.651717 4.833301 3.113594 3.865033 4.383202 3.784909 3.755053 1.783513 1.791081 0.000000 4.600480 2.779268 3.935744 2.166404 3.874070 2.443104 3.410778 1.094352 4.006521 3.907985 2.157917 3.409186 5.428641 2.724177 4.636565 4.617340 4.552211 3.729611 4.615689 3.526119 2.240220 2.211410 0.000000 4.352106 3.579433 2.190545 4.105714 4.732081 4.127667 4.476528 4.903560 1.106075 5.495878 5.859394 6.096505 6.326498 6.966813 2.531605 2.488403 4.877429 5.684639 4.868019 4.243853 5.198971 3.852399 5.105413 0.000000 4.764349 2.944833 2.213196 3.538199 4.358438 2.862581 4.428359 3.949937 1.105714 5.440586 5.054251 5.687957 6.609235 5.934433 2.541681 3.108843 4.873026 5.092950 4.520785 3.086017 3.888441 2.269520 3.812814 1.782298 0.000000 3.560270 2.898088 2.199136 2.784788 4.306689 3.550995 3.181828 3.345568 1.105477 3.997662 4.137334 4.397268 5.010771 5.238156 3.108047 2.552717 4.482817 5.044267 4.815497 4.125063 4.440392 3.164200 3.698503 1.786083 1.786747 0.000000 4.617190 5.510516 6.256889 3.961374 6.199075 6.254587 3.430976 3.426510 6.228379 2.169596 2.176045 1.097340 2.749941 2.768379 7.321284 6.181737 6.086740 6.074589 7.282067 7.323049 6.188782 6.183709 4.319623 7.020520 6.657064 5.302869 0.000000 3.973931 6.053105 6.467307 4.663569 6.438109 7.231799 3.463064 4.838012 6.631459 2.168348 4.050967 2.641170 1.102346 5.054643 7.521884 5.985772 5.922600 6.512857 7.495955 8.165637 7.355769 7.357640 5.908657 7.180058 7.379442 5.754695 2.371533 0.000000 2.897875 5.382985 5.405446 4.256998 5.799140 6.740132 2.900404 4.864857 5.562127 2.198440 4.523104 3.300126 1.109944 5.802739 6.423390 4.737671 5.156397 6.163905 6.745554 7.537353 7.108375 6.887592 5.940212 5.913957 6.470778 4.771472 3.523819 1.774516 0.000000 2.903778 5.382676 5.804838 4.258412 5.384333 6.738436 2.903454 4.862996 6.351564 2.197293 4.517390 3.294170 1.109732 5.793514 6.743622 5.161861 4.667853 5.487629 6.388148 7.538292 6.873433 7.111847 5.938726 6.877969 7.202002 5.702880 3.515069 1.774857 1.793802 0.000000 6.266213 6.051631 7.009779 4.675703 6.938406 6.201984 4.871257 3.471874 6.789463 4.075870 2.180897 2.663476 5.076447 1.103902 7.969119 7.300498 7.195387 6.635712 7.925888 7.302191 5.911292 5.892853 3.796069 7.721205 6.829347 5.949190 2.412841 4.783328 5.797621 5.791966 0.000000 6.249600 5.337932 6.548929 4.232287 6.108703 5.162550 4.857629 2.885862 6.537136 4.505851 2.182959 3.285188 5.782986 1.106723 7.355358 7.018744 6.583441 5.633506 6.999371 6.216367 4.631349 4.949573 2.799543 7.585513 6.412861 5.931485 3.530032 5.762757 6.575504 6.316158 1.783887 0.000000 6.256032 5.330421 6.196342 4.226564 6.470020 5.146420 4.862031 2.873782 5.773487 4.517902 2.183864 3.298513 5.800912 1.106586 7.059090 6.717024 6.936874 6.282782 7.318290 6.197614 4.949040 4.601026 2.773612 6.727728 5.573340 5.046522 3.550233 5.782474 6.347007 6.582021 1.784013 1.779202 0.000000 0.989186 3.907151 3.914218 3.271431 3.938666 5.430780 1.988750 4.401430 4.613274 2.475410 4.679886 3.881287 2.343550 6.180365 4.769509 3.085061 3.117177 4.448539 4.782132 6.034055 5.852746 5.862202 5.375653 5.000488 5.585477 4.212905 4.585932 3.440440 2.209285 2.226962 6.525585 6.724854 6.732440 0.000000 C13H20O 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 0 172.13849999999996 AuxInfo=1/0/N:9,14,13,5,6,3,12,8,11,10,4,7,2,1/E:(4,5)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:34OCCC3CCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s4;s4;s3;s7;s8;s10s11;s10;s11;s3;s3;s5;s5;s5;s6;s6;s6;s8;s9;s9;s9;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8622098 0.5472749 0.4164269 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= 7750 NPrTT= 38580 LenC2= 7371 LenP2D= 24698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.93D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -581.464212469058 -581.575938198144 -0.111725729086 -581.804912558160 -0.228974360015 -581.809185114952 -0.004272556792 -581.818152923443 -0.008967808491 -581.818743633996 -0.000590710553 -581.818759908416 -0.000016274420 -581.818763576067 -0.000003667651 -581.818751461266 0.000012114801 -581.818751664409 -0.000000203143 -581.818751779063 -0.000000114654 -581.818751983728 -0.000000204666 -581.818751995032 -0.000000011303 -581.818751995320 -0.000000000289 -581.818751995377 -0.000000000056 -581.818751995383 -0.000000000006 -581.818751995 16 5.786747344071e+02 -3.212416010371e+03 1.121890814975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664846. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.73D-15 1.00D-09 XBig12= 2.59D+02 9.06D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.73D-15 1.00D-09 XBig12= 6.52D+01 1.81D+00. 102 vectors produced by pass 2 Test12= 6.73D-15 1.00D-09 XBig12= 1.55D-01 4.02D-02. 102 vectors produced by pass 3 Test12= 6.73D-15 1.00D-09 XBig12= 2.39D-05 4.17D-04. 45 vectors produced by pass 4 Test12= 6.73D-15 1.00D-09 XBig12= 4.08D-09 1.01D-05. 3 vectors produced by pass 5 Test12= 6.73D-15 1.00D-09 XBig12= 3.95D-13 9.52D-08. 1 vectors produced by pass 6 Test12= 6.73D-15 1.00D-09 XBig12= 4.85D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 457 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.528 1.215 158.114 5.548 -0.462 103.836 289.484 9.353 295.793 15.032 -0.380 159.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2017.300S 2018-01-21T12:56:09.000+01:00 -18.78488 -9.95315 -9.90997 -9.90656 -9.90520 -9.90262 -9.90102 -9.89387 -9.88816 -9.88517 -9.87202 -9.87183 -9.86608 -9.86360 -0.96139 -0.77388 -0.73338 -0.70167 -0.67336 -0.64471 -0.62400 -0.61303 -0.59673 -0.55276 -0.53376 -0.52435 -0.48058 -0.46922 -0.42737 -0.40347 -0.39007 -0.38705 -0.38315 -0.37144 -0.36560 -0.36235 -0.35703 -0.35244 -0.33487 -0.33128 -0.32428 -0.32040 -0.31428 -0.31115 -0.29915 -0.29670 -0.28610 -0.27250 -0.26544 -0.25974 -0.25213 -0.20738 -0.18063 -0.02547 -0.01679 0.03245 0.08846 0.09809 0.10046 0.10359 0.10603 0.11289 0.12700 0.13436 0.13991 0.14529 0.15077 0.15626 0.15798 0.16302 0.16713 0.16873 0.17451 0.18105 0.18786 0.19154 0.19465 0.19856 0.20337 0.21266 0.21862 0.22479 0.23071 0.24385 0.25428 0.26044 0.26307 0.26619 0.27132 0.27919 0.28216 0.28968 0.32133 0.32533 0.33065 0.33116 0.34944 0.35686 0.35723 0.36634 0.37748 0.38770 0.38877 0.39995 0.41129 0.42296 0.42882 0.43856 0.45170 0.45697 0.46138 0.47331 0.48194 0.48741 0.50257 0.51637 0.53186 0.54937 0.56731 0.57303 0.58853 0.60542 0.62081 0.65001 0.66415 0.68327 0.70243 0.76401 0.77183 0.77953 0.80906 0.84636 0.88202 0.90281 0.91051 0.95159 0.97435 0.99186 0.99698 1.01038 1.04540 1.04943 1.07100 1.07590 1.07673 1.08121 1.08658 1.10817 1.11699 1.12784 1.14469 1.16945 1.17711 1.19182 1.20786 1.21520 1.25082 1.27409 1.29236 1.29859 1.32595 1.34350 1.38729 1.43046 1.50657 1.75522 22.33599 22.55538 22.57667 22.62270 22.62802 22.64061 22.65789 22.66335 22.68522 22.71413 22.73079 22.74018 22.82775 41.54067 1-A. Mulliken charges: 1 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.450815 0.197440 -0.381693 0.343297 -0.744146 -0.784650 -0.022683 -0.548323 -0.725466 0.345618 0.478775 -0.648375 -0.886346 -0.828586 0.183049 0.248117 0.261748 0.209882 0.199872 0.217647 0.214884 0.220714 0.254677 0.209104 0.211806 0.230157 0.236158 0.251784 0.230979 0.233004 0.220610 0.227674 0.227368 0.366720 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O C C C C C C C C C C C C C -0.084095 0.197440 0.049473 0.343297 -0.072644 -0.131405 -0.022683 -0.293647 -0.074399 0.345618 0.478775 -0.412217 -0.170579 -0.152935 0.00000 6.33610409e-01 -3.45862626e-01 6.51130020e-02 1.69527871e+02 1.21483778e+00 1.58114464e+02 5.54751345e+00 -4.62204854e-01 1.03836440e+02 -10.4846 -0.0002 0.0005 0.0006 4.4647 13.3442 37.8383 55.3841 67.2938 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7348 55.3155 67.2923 94.6282 151.0703 163.9601 181.1985 192.3756 205.6550 231.0879 236.2848 259.2713 274.8393 293.3704 326.9372 328.6281 341.3816 350.9594 366.6313 394.0812 453.7519 456.8400 499.3244 543.9335 549.2882 584.8769 603.6125 738.5589 749.1220 764.5320 789.0999 865.9683 874.1741 902.6420 922.8647 938.7753 958.7731 993.3990 994.3930 1009.1301 1013.1734 1040.6229 1048.3964 1054.0392 1066.8736 1136.0877 1154.6994 1165.3516 1203.3923 1213.7766 1233.4200 1275.0803 1290.0497 1325.7434 1331.9003 1372.1160 1380.2163 1386.8433 1392.5221 1396.6853 1397.8449 1418.9793 1440.5954 1460.8851 1470.3212 1471.1025 1473.2106 1479.4101 1480.6467 1481.5555 1484.1101 1487.9406 1495.4540 1502.3853 1604.8903 1618.9220 2946.0798 2971.3855 2971.7549 2973.8227 2974.7534 2978.8355 3012.3556 3047.8393 3052.1158 3059.8799 3067.6743 3068.2495 3074.6933 3077.9616 3080.0826 3085.0670 3103.7810 3117.0857 3151.6428 3573.6965 1.0635 2.9059 2.8581 2.2913 1.3072 1.6480 2.2930 2.6680 2.0796 1.5670 1.1165 2.3607 1.5046 2.0753 1.2011 3.2184 2.1489 3.3870 3.9706 2.6672 3.2783 4.2197 3.2925 3.0989 3.3541 3.6959 3.3985 4.1786 3.8751 2.6820 1.3470 1.3985 2.2393 1.4761 1.7418 1.6273 4.0392 1.3359 1.4940 1.4747 1.5069 1.5063 1.5444 1.7153 2.0027 2.7795 1.8086 2.7238 2.4929 1.7919 1.9096 1.4012 1.6848 3.2097 1.4124 1.2582 2.9439 1.2231 1.2311 1.2522 1.4125 2.9014 1.9500 1.0619 1.0460 1.0458 1.0651 1.0485 1.1066 1.0666 1.0612 1.0534 1.3721 1.0896 6.4194 6.0727 1.0404 1.0371 1.0412 1.0518 1.0359 1.0454 1.0979 1.0978 1.0956 1.0995 1.0977 1.0989 1.0991 1.0985 1.0990 1.0937 1.0980 1.0917 1.0897 1.0652 0.0009 0.0052 0.0076 0.0121 0.0176 0.0261 0.0444 0.0582 0.0518 0.0493 0.0367 0.0935 0.0670 0.1052 0.0756 0.2048 0.1476 0.2458 0.3145 0.2440 0.3977 0.5189 0.4837 0.5402 0.5962 0.7449 0.7295 1.3429 1.2813 0.9236 0.4942 0.6179 1.0082 0.7086 0.8740 0.8450 2.1876 0.7767 0.8704 0.8848 0.9114 0.9611 1.0002 1.1228 1.3431 2.1137 1.4208 2.1794 2.1270 1.5554 1.7116 1.3422 1.6520 3.3238 1.4762 1.3956 3.3042 1.3860 1.4066 1.4392 1.6261 3.4420 2.3843 1.3353 1.3323 1.3335 1.3619 1.3520 1.4294 1.3793 1.3772 1.3741 1.8080 1.4490 9.7417 9.3775 5.3205 5.3949 5.4175 5.4803 5.4007 5.4654 5.8699 6.0081 6.0134 6.0656 6.0861 6.0954 6.1221 6.1314 6.1430 6.1330 6.2323 6.2493 6.3771 8.0150 0.3115 0.0470 0.7482 0.0992 0.0483 1.2684 1.6994 0.6709 4.8911 0.3152 0.0399 14.4957 73.2708 14.5151 0.1675 1.8343 0.5167 3.1647 1.5629 0.7716 0.3689 2.6459 1.9082 0.3015 0.8967 7.7223 3.1004 10.1202 4.7435 7.5358 11.5106 17.2833 7.2906 1.6364 4.6053 4.1767 4.0437 4.5316 0.7137 9.1972 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