Gaussian 09 GINC-KIMIK2034 CBGUSER 000241243 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 269.64099999999985 0 1 AuxInfo=1/0/N:17,16,14,10,15,11,19,13,5,18,8,7,20,6,4,12,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:34ClONC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s4;s6;s8;s3s7;s9s11;s8;s7;s10;s14s16;s12;s15;s1s18s19;s5;s5;s10;s11;s13;s15;s14;s16;s17;s18;s19;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24092.inp" -scrdir="/scratch/" chk=000241243.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 000241243 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 16 14 12 12 12 12 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 34.9688527 15.9949146 14.0030740 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 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 3 0 2 0 0 0 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 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 R35 R36 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 19 20 9 34 12 32 33 5 6 9 7 21 22 8 10 12 15 11 14 13 16 23 13 24 18 25 17 27 19 26 17 28 29 20 30 20 31 1.7337 1.3873 0.9868 1.4061 1.0175 1.0089 1.5062 1.4379 1.3857 1.5076 1.1125 1.1162 1.4232 1.433 1.4256 1.3972 1.4304 1.4318 1.4249 1.3715 1.0935 1.3698 1.0906 1.4143 1.0863 1.3711 1.0895 1.3995 1.0952 1.425 1.0897 1.0884 1.3898 1.0872 1.3922 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 12 32 5 5 6 4 4 4 7 7 21 4 4 8 5 5 12 6 6 11 2 2 4 6 6 16 8 8 13 3 3 7 9 9 11 8 8 17 7 7 19 10 10 17 14 14 16 12 12 20 15 15 20 1 1 18 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 32 33 33 6 9 9 7 21 22 21 22 22 8 10 10 12 15 15 11 14 14 4 13 13 16 23 23 13 24 24 7 18 18 11 25 25 17 27 27 19 26 26 17 28 28 16 29 29 20 30 30 20 31 31 18 19 19 111.6206 117.2669 116.7757 112.8024 122.3037 120.3488 117.3301 113.2145 109.5228 109.8258 110.1345 110.0824 103.6298 119.6674 122.4105 117.9121 122.0476 119.4214 118.5216 120.0693 119.7549 120.1731 117.0208 119.2505 123.7283 121.2153 118.7109 120.0731 120.4908 118.8149 120.6928 121.6258 118.2879 119.9206 118.6576 119.7441 121.598 120.6871 118.5337 120.7791 122.1592 119.1916 118.6463 120.551 120.7761 118.6729 119.8626 121.1803 118.957 118.7909 120.6757 120.5252 117.8973 120.8965 121.206 118.5269 118.7822 122.6909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 D86 34 34 32 32 33 33 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 21 21 22 22 4 4 10 10 4 4 8 8 5 5 15 15 5 5 12 12 6 6 14 14 6 6 11 11 2 2 4 4 6 6 23 23 8 8 24 24 3 3 7 7 8 8 27 27 7 7 26 26 10 10 28 28 12 12 30 30 15 15 31 31 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 9 9 12 12 12 12 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 13 13 13 13 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 4 13 7 18 7 18 7 21 22 7 21 22 8 10 8 10 2 13 2 13 12 15 12 15 12 15 11 14 11 14 16 23 16 23 3 18 3 18 19 26 19 26 13 24 13 24 17 27 17 27 11 25 11 25 17 28 17 28 9 25 9 25 20 30 20 30 16 29 16 29 20 31 20 31 14 29 14 29 1 19 1 19 1 18 1 18 -173.8141 5.9526 -22.9392 161.745 -161.395 23.2892 77.696 -45.6348 -158.8139 -103.8607 132.8085 19.6294 -178.9273 2.2449 2.5849 -176.243 -1.2135 179.0314 177.3055 -2.4497 86.3914 -94.7372 -150.6155 28.256 -36.9576 141.9138 -1.0311 179.5702 177.8491 -1.5497 -179.9962 -0.2996 1.1564 -179.147 5.345 -179.4143 -173.5362 1.7045 -179.9712 0.6642 -1.0599 179.5755 -0.8443 179.5859 178.5518 -1.018 0.9311 -179.1834 -178.467 1.4185 -179.1156 1.0808 0.6344 -179.1692 -0.1072 179.8754 -179.7997 0.1829 1.0675 -179.1326 -179.3708 0.429 174.0645 -4.9012 -1.3338 179.7006 0.1431 -179.9515 -179.7398 0.1656 0.0365 -179.8201 179.4045 -0.4521 -0.5617 179.5308 179.4553 -0.4522 -179.7768 0.2897 -0.8095 179.2569 -179.5686 0.3648 0.2875 -179.7791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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= 11628 NPrTT= 59114 LenC2= 10356 LenP2D= 33802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.07D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00463 0.00924 0.01194 0.01407 0.01447 0.01604 0.01700 0.01704 0.01789 0.01840 0.01882 0.01920 0.01959 0.02001 0.02021 0.02048 0.02081 0.02092 0.02099 0.02117 0.02123 0.02160 0.02172 0.02185 0.02197 0.02220 0.02283 0.02920 0.05352 0.06391 0.07408 0.10689 0.14151 0.14466 0.15944 0.15976 0.15999 0.16000 0.16001 0.16003 0.16006 0.16026 0.16076 0.16294 0.16547 0.20485 0.22011 0.22077 0.22408 0.22701 0.23111 0.24336 0.24446 0.24899 0.24976 0.25007 0.25260 0.25757 0.27401 0.28574 0.31978 0.32001 0.32307 0.32953 0.34249 0.34758 0.34857 0.34883 0.34944 0.35017 0.35179 0.35246 0.35493 0.36971 0.38774 0.39192 0.39692 0.40088 0.41038 0.41153 0.42023 0.43045 0.44835 0.44931 0.45439 0.46035 0.46352 0.46654 0.47075 0.48687 0.48748 0.49666 0.50043 0.50349 0.54928 0.96990 RFO step: Lambda=-7.76852433D-08. 1 2 0.00057499 0.00000024 0.00000058 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 3.46214 2.69081 1.86637 2.62802 1.93455 1.92080 2.89881 2.73453 2.65083 2.89755 2.09016 2.09020 2.74516 2.71414 2.71566 2.66999 2.70604 2.70906 2.69877 2.63984 2.06289 2.62901 2.07069 2.69875 2.07481 2.63662 2.07249 2.67257 2.07476 2.70152 2.07047 2.06973 2.64676 2.06950 2.65762 2.06421 1.93629 2.13582 2.08131 2.06343 2.13603 2.09879 2.04726 2.04009 1.88925 1.87999 1.88153 1.91185 1.85244 2.09670 2.13370 2.05273 2.12099 2.09675 2.06449 2.08442 2.09135 2.10739 2.04958 2.08294 2.15047 2.11771 2.08435 2.08097 2.10111 2.08143 2.10064 2.12227 2.08029 2.08053 2.08639 2.09254 2.10424 2.11092 2.07032 2.10195 2.14888 2.07195 2.06226 2.10705 2.08995 2.08617 2.08661 2.10356 2.09301 2.08973 2.09483 2.09853 2.04107 2.12316 2.11895 2.06510 2.07737 2.14063 -2.97979 0.18223 0.05792 -3.06854 3.12025 -0.00621 1.30618 -0.82103 -2.81705 -1.88724 2.26874 0.27272 3.08572 -0.04383 -0.00549 -3.13505 0.07345 -3.08942 -3.11739 0.00293 1.20116 -1.98843 -2.95081 0.14279 -0.94245 2.15115 0.00259 -3.13140 3.13269 -0.00130 3.12771 -0.03287 -0.00213 3.12047 0.01750 -3.13923 -3.07696 0.04951 -3.13214 -0.00583 -0.03700 3.08931 0.00319 -3.14139 3.13711 -0.00748 0.00301 -3.14061 -3.13088 0.00869 3.12268 -0.01454 0.00276 -3.13446 0.00393 3.13852 -3.11871 0.01588 -0.00582 3.13136 3.13880 -0.00720 3.09881 -0.02865 -0.02802 3.12771 -0.00129 -3.14131 -3.14082 0.00235 0.00151 -3.14079 -3.12488 0.01601 -0.00218 3.13784 -3.13679 0.00324 -3.13673 -0.00867 -0.00930 3.11876 -3.13317 0.02204 0.00912 -3.11885 0.00005 0.00005 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00004 -0.00003 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00008 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -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 0.00001 -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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 0.00012 0.00003 -0.00006 0.00002 -0.00003 0.00004 0.00001 0.00000 0.00002 -0.00004 0.00000 0.00009 -0.00002 0.00002 0.00002 -0.00003 -0.00005 -0.00010 0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00008 0.00000 0.00000 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00013 -0.00016 0.00007 0.00003 -0.00004 0.00001 0.00003 -0.00001 -0.00005 -0.00006 -0.00008 0.00020 -0.00001 0.00006 -0.00004 0.00004 -0.00004 0.00000 -0.00004 0.00000 0.00004 0.00001 0.00000 0.00000 0.00002 0.00008 -0.00010 0.00001 0.00006 -0.00008 -0.00003 0.00008 -0.00005 0.00003 0.00004 -0.00007 0.00002 0.00002 -0.00004 0.00003 0.00003 -0.00006 0.00001 -0.00005 0.00003 -0.00001 -0.00004 0.00005 0.00004 -0.00003 -0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00010 -0.00016 0.00034 0.00028 -0.00004 0.00003 -0.00017 0.00003 0.00010 -0.00010 -0.00010 -0.00016 -0.00017 -0.00023 0.00007 0.00004 0.00013 0.00011 -0.00012 -0.00001 -0.00016 -0.00006 -0.00001 0.00010 0.00011 -0.00001 0.00016 0.00004 0.00006 0.00000 0.00000 -0.00006 0.00001 0.00007 -0.00009 -0.00003 -0.00011 -0.00011 -0.00001 -0.00001 0.00002 -0.00006 0.00014 0.00007 -0.00005 0.00001 -0.00018 -0.00012 -0.00001 -0.00003 0.00002 0.00000 -0.00003 -0.00007 0.00002 -0.00002 -0.00008 -0.00006 -0.00001 0.00001 0.00012 0.00024 0.00006 0.00018 0.00002 0.00007 -0.00004 0.00001 0.00001 0.00010 0.00001 0.00011 0.00002 -0.00003 0.00006 0.00001 -0.00009 -0.00006 -0.00021 -0.00018 0.00006 0.00002 -0.00003 -0.00007 0.00009 0.00005 -0.00002 -0.00003 -0.00005 -0.00002 -0.00002 0.00002 -0.00005 0.00006 0.00000 0.00001 0.00004 -0.00003 0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00005 0.00001 0.00001 -0.00005 0.00002 -0.00001 0.00006 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00005 -0.00005 -0.00003 0.00000 -0.00006 0.00011 -0.00002 0.00010 -0.00010 -0.00001 -0.00006 0.00001 0.00003 0.00010 0.00006 -0.00015 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00015 0.00008 0.00007 0.00005 -0.00001 -0.00004 0.00004 -0.00001 -0.00003 0.00013 -0.00014 0.00002 -0.00008 0.00011 -0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00003 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-0.00032 -0.00017 -0.00007 0.00000 -0.00005 0.00008 0.00003 0.00000 0.00003 -0.00008 -0.00005 -0.00019 -0.00011 0.00014 0.00022 0.00005 -0.00004 0.00001 -0.00009 -0.00008 -0.00017 -0.00003 -0.00011 0.00031 0.00049 0.00000 0.00018 0.00002 0.00003 -0.00001 0.00000 0.00003 0.00024 -0.00007 0.00015 -0.00005 -0.00005 0.00005 0.00004 -0.00004 -0.00015 -0.00022 -0.00033 0.00003 0.00014 -0.00019 -0.00008 3.46246 2.69097 1.86638 2.62793 1.93452 1.92076 2.89883 2.73456 2.65078 2.89763 2.09011 2.09020 2.74529 2.71409 2.71570 2.66997 2.70600 2.70901 2.69869 2.63989 2.06288 2.62906 2.07069 2.69877 2.07478 2.63666 2.07248 2.67261 2.07474 2.70144 2.07047 2.06973 2.64669 2.06947 2.65757 2.06418 1.93629 2.13589 2.08126 2.06347 2.13616 2.09866 2.04726 2.04006 1.88924 1.87997 1.88157 1.91183 1.85248 2.09667 2.13379 2.05267 2.12103 2.09669 2.06451 2.08438 2.09134 2.10744 2.04943 2.08302 2.15054 2.11777 2.08443 2.08083 2.10116 2.08149 2.10053 2.12237 2.08023 2.08049 2.08634 2.09269 2.10415 2.11096 2.07035 2.10187 2.14890 2.07197 2.06223 2.10703 2.08987 2.08627 2.08660 2.10348 2.09311 2.08967 2.09484 2.09858 2.04095 2.12325 2.11898 2.06501 2.07731 2.14079 -2.97972 0.18261 0.05837 -3.06841 3.12160 -0.00519 1.30606 -0.82117 -2.81723 -1.88732 2.26863 0.27258 3.08578 -0.04383 -0.00547 -3.13508 0.07363 -3.08957 -3.11717 0.00282 1.20067 -1.98867 -2.95129 0.14256 -0.94287 2.15098 0.00262 -3.13145 3.13278 -0.00129 3.12773 -0.03280 -0.00217 3.12048 0.01757 -3.13883 -3.07712 0.04966 -3.13255 -0.00614 -0.03717 3.08923 0.00319 -3.14145 3.13719 -0.00745 0.00301 -3.14058 -3.13096 0.00864 3.12249 -0.01464 0.00289 -3.13424 0.00398 3.13848 -3.11871 0.01579 -0.00590 3.13120 3.13877 -0.00732 3.09913 -0.02815 -0.02802 3.12788 -0.00127 -3.14128 -3.14083 0.00235 0.00153 -3.14055 -3.12495 0.01615 -0.00223 3.13779 -3.13675 0.00327 -3.13677 -0.00882 -0.00952 3.11843 -3.13314 0.02218 0.00893 -3.11893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000016 0.003484 0.000575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.007325e-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 R35 R36 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 19 20 9 34 12 32 33 5 6 9 7 21 22 8 10 12 15 11 14 13 16 23 13 24 18 25 17 27 19 26 17 28 29 20 30 20 31 1.8321 1.4239 0.9876 1.3907 1.0237 1.0164 1.534 1.4471 1.4028 1.5333 1.1061 1.1061 1.4527 1.4363 1.4371 1.4129 1.432 1.4336 1.4281 1.3969 1.0916 1.3912 1.0958 1.4281 1.0979 1.3952 1.0967 1.4143 1.0979 1.4296 1.0956 1.0953 1.4006 1.0951 1.4064 1.0923 -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 = 0.0 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 9 12 12 32 5 5 6 4 4 4 7 7 21 4 4 8 5 5 12 6 6 11 2 2 4 6 6 16 8 8 13 3 3 7 9 9 11 8 8 17 7 7 19 10 10 17 14 14 16 12 12 20 15 15 20 1 1 18 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 32 33 33 6 9 9 7 21 22 21 22 22 8 10 10 12 15 15 11 14 14 4 13 13 16 23 23 13 24 24 7 18 18 11 25 25 17 27 27 19 26 26 17 28 28 16 29 29 20 30 30 20 31 31 18 19 19 110.941 122.3732 119.2505 118.2258 122.3854 120.252 117.2994 116.8884 108.2458 107.7154 107.804 109.5407 106.1369 120.1318 122.252 117.6128 121.5235 120.1348 118.2864 119.4284 119.8256 120.7445 117.432 119.3439 123.213 121.3357 119.4247 119.2309 120.3848 119.2574 120.3577 121.5971 119.1919 119.2054 119.5413 119.8939 120.5643 120.9468 118.6204 120.4327 123.1215 118.7142 118.1587 120.7248 119.7452 119.5288 119.5538 120.5252 119.9209 119.7329 120.025 120.2371 116.9447 121.6483 121.407 118.3217 119.0248 122.6491 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 34 34 32 32 33 33 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 21 21 22 22 4 4 10 10 4 4 8 8 5 5 15 15 5 5 12 12 6 6 14 14 6 6 11 11 2 2 4 4 6 6 23 23 8 8 24 24 3 3 7 7 8 8 27 27 7 7 26 26 10 10 28 28 12 12 30 30 15 15 31 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 9 9 12 12 12 12 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 15 15 15 15 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 13 13 13 13 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 4 13 7 18 7 18 7 21 22 7 21 22 8 10 8 10 2 13 2 13 12 15 12 15 12 15 11 14 11 14 16 23 16 23 3 18 3 18 19 26 19 26 13 24 13 24 17 27 17 27 11 25 11 25 17 28 17 28 9 25 9 25 20 30 20 30 16 29 16 29 20 31 20 31 14 29 14 29 1 19 1 19 1 18 1 -170.7294 10.4409 3.3187 -175.8144 178.7774 -0.3558 74.8384 -47.0415 -161.405 -108.131 129.9891 15.6257 176.7989 -2.5113 -0.3147 -179.6249 4.2086 -177.0107 -178.6131 0.1676 68.8213 -113.9287 -169.0687 8.1813 -53.9982 123.2517 0.1485 -179.4159 179.4902 -0.0742 179.2044 -1.8835 -0.1223 178.7898 1.0026 -179.8643 -176.2966 2.8365 -179.4582 -0.3338 -2.1202 177.0042 0.1828 -179.9886 179.7431 -0.4283 0.1725 -179.9435 -179.386 0.4979 178.9164 -0.8328 0.1579 -179.5913 0.2251 179.824 -178.689 0.9098 -0.3336 179.4139 179.8397 -0.4128 177.549 -1.6414 -1.6052 179.2045 -0.0739 -179.9836 -179.9557 0.1346 0.0863 -179.9539 -179.0427 0.9171 -0.1252 179.7851 -179.7249 0.1854 -179.7216 -0.4968 -0.533 178.6919 -179.5174 1.263 0.5227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.64099999999985 AuxInfo=1/0/N:17,16,14,10,15,11,19,13,5,18,8,7,20,6,4,12,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:34ClONC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s4;s6;s8;s3s7;s9s11;s8;s7;s10;s14s16;s12;s15;s1s18s19;s5;s5;s10;s11;s13;s15;s14;s16;s17;s18;s19;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.635718 0.000000 5.106752 2.966568 0.000000 6.772802 2.364638 3.591503 0.000000 6.035667 2.777863 2.966274 1.506151 0.000000 7.120626 3.670766 4.825420 1.437882 2.578894 0.000000 4.528606 3.655504 2.472214 2.516250 1.507619 3.302926 0.000000 8.107407 4.166147 5.742893 2.473642 3.870942 1.423227 4.572556 0.000000 7.532694 1.387261 3.595135 1.385744 2.509559 2.411930 3.462217 2.779111 0.000000 6.877729 4.877426 5.527707 2.515865 3.011877 1.432958 3.459332 2.447105 3.745517 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74380 1.22406 0.97418 1.01020 1.08421 0.92566 1.79220 1.79866 1.79826 0.22795 0.22734 0.22783 0.79171 0.87496 0.86488 0.73545 0.85974 0.87793 1.13222 0.85954 0.93745 0.90255 1.19925 1.00070 1.28169 0.45665 0.21851 0.50270 1.15914 0.83117 0.82285 0.79208 1.06268 0.94425 1.12666 0.32331 0.18776 0.42525 1.17429 0.81382 0.75059 0.36263 0.87104 0.90549 0.84111 -0.01667 -0.04916 0.07507 1.17415 0.81415 0.70967 0.78322 0.87746 0.94401 0.89387 0.11846 0.32302 0.17415 1.17432 0.81371 0.75226 0.48040 0.87034 0.91820 0.83325 -0.05552 -0.04605 0.04097 1.17429 0.81396 0.74896 0.34143 0.86550 0.91457 0.84009 -0.05944 -0.16357 0.07958 1.17430 0.81380 0.75399 0.42885 0.87660 0.91641 0.83697 -0.13878 -0.07913 -0.01800 1.17439 0.81384 0.76968 0.34949 0.82412 0.87432 0.85774 0.09295 -0.02610 0.10123 1.17433 0.81390 0.75401 0.51844 0.88961 0.90879 0.83735 0.15372 0.06259 0.23165 1.17435 0.81397 0.75304 0.54880 0.87939 0.91604 0.83279 0.21217 0.11588 0.21095 1.17441 0.81390 0.76434 0.37742 0.90117 0.83544 0.82859 -0.05254 -0.00881 0.13830 1.17429 0.81406 0.74445 0.53457 0.87725 0.93609 0.84291 0.14509 0.18785 0.18177 1.17435 0.81397 0.75340 0.54281 0.87028 0.92706 0.83198 0.18404 0.12267 0.22528 1.17437 0.81397 0.75451 0.52307 0.88814 0.92511 0.81232 0.15625 0.02332 0.24230 1.17437 0.81407 0.75374 0.53066 0.86260 0.93991 0.82176 0.06494 0.17419 0.14530 1.17437 0.81412 0.75310 0.52518 0.87043 0.93219 0.82531 0.14833 0.05342 0.15243 1.17425 0.81406 0.74151 0.52273 0.89526 0.90708 0.85938 0.17760 0.06455 0.23409 1.17429 0.81409 0.74466 0.50819 0.87458 0.94134 0.83666 0.05989 0.17919 0.17014 1.17439 0.81394 0.75399 0.62162 0.83163 0.92733 0.83464 0.03752 -0.02414 0.15938 0.51029 0.24918 0.50602 0.22539 0.52118 0.26513 0.51797 0.23932 0.51844 0.25798 0.52122 0.28057 0.51970 0.23657 0.51915 0.24860 0.51930 0.24762 0.51540 0.23941 0.51609 0.23251 0.48794 0.14820 0.50611 0.21255 0.48065 0.15194 -3.5650 -4.1131 0.5594 5.4717 -130.2829 -99.8833 -125.6650 -8.2444 -2.9552 -7.9434 -11.6725 18.7271 -7.0546 -8.2444 -2.9552 -7.9434 -171.9481 -126.0648 -5.2046 -62.4210 -55.3166 39.3075 -46.3690 -19.8559 1.2933 -10.7075 -6011.4601 -2012.6015 -664.2558 -685.9288 -96.8093 -487.2403 -155.3027 4.5269 -119.7894 -1364.0166 -1096.7950 -546.0879 -100.2599 -8.6949 -155.2391 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 0 269.64099999999985 AuxInfo=1/0/N:17,16,14,10,15,11,19,13,5,18,8,7,20,6,4,12,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:34ClONC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s4;s6;s8;s3s7;s9s11;s8;s7;s10;s14s16;s12;s15;s1s18s19;s5;s5;s10;s11;s13;s15;s14;s16;s17;s18;s19;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.905150 0.000000 5.210203 2.921692 0.000000 7.030719 2.415709 3.329810 0.000000 6.189410 2.833830 2.970009 1.533982 0.000000 7.390638 3.729819 4.445233 1.447050 2.612452 0.000000 4.656411 3.775005 2.468479 2.613739 1.533316 3.391787 0.000000 8.514076 4.243394 5.337664 2.512903 3.936225 1.452675 4.733852 0.000000 7.870519 1.423914 3.359035 1.402757 2.547352 2.433852 3.602640 2.819667 0.000000 7.000344 4.939435 5.142025 2.524872 3.036692 1.436259 3.461285 2.471272 3.770808 0.000000 9.207435 3.730443 5.324105 2.882667 4.414845 2.490976 5.328734 1.431974 2.436028 3.783261 0.000000 4.124051 3.782252 1.390686 3.321523 2.592372 4.214043 1.437068 5.344693 3.889456 4.522218 5.692312 0.000000 8.922412 2.461738 4.458617 2.490367 3.885163 2.850152 4.877092 2.449759 1.428129 4.284972 1.391210 5.079788 0.000000 9.158938 5.676939 6.583017 3.819687 5.109129 2.497381 5.765149 1.433570 4.253181 2.831524 2.490890 6.439223 3.760850 0.000000 4.100707 5.139386 3.732439 3.652873 2.553932 4.037667 1.412896 5.437569 4.842472 3.571695 6.291167 2.446589 6.050844 6.219219 0.000000 7.775194 6.180383 6.400738 3.802023 4.433141 2.470047 4.762905 2.837607 4.903132 1.396946 4.269545 5.757998 5.115006 2.440912 4.676191 0.000000 8.837559 6.500057 7.041713 4.321140 5.314733 2.874274 5.786171 2.461498 5.106803 2.456788 3.768831 6.620743 4.911092 1.395241 5.916217 1.429582 0.000000 2.784421 5.159112 2.431228 4.634673 3.890838 5.319155 2.471332 6.421174 5.252681 5.389726 6.860532 1.428115 6.353438 7.364296 2.804127 6.474021 7.395294 0.000000 2.799036 6.234237 4.257693 4.891596 3.877809 5.195266 2.485985 6.513078 6.005673 4.635826 7.378920 2.868173 7.166907 7.186831 1.414263 5.547583 6.785453 2.462693 0.000000 1.832086 6.196772 3.708013 5.247020 4.357342 5.702717 2.824432 6.905270 6.129489 5.410375 7.584237 2.446481 7.250515 7.671902 2.404263 6.358572 7.444215 1.400607 1.406353 0.000000 6.594657 3.699779 4.031679 2.153814 1.106062 2.810341 2.147450 4.188507 3.301556 2.844965 4.869701 3.467324 4.526921 5.188595 2.591408 4.166142 5.189034 4.613833 4.003554 4.794664 0.000000 6.647308 2.325267 2.865949 2.146883 1.106085 3.470339 2.170025 4.639941 2.600319 4.080807 4.835150 2.851866 4.017401 5.921902 3.286666 5.469996 6.269228 4.205110 4.519595 4.845450 1.768288 0.000000 6.299968 5.088605 4.930990 2.758533 2.668839 2.189757 2.850737 3.465376 4.145252 1.091636 4.672962 4.084427 4.943864 3.922837 2.655137 2.152322 3.440398 4.858846 3.753106 4.699009 2.290409 3.744933 0.000000 10.128246 4.621166 6.267235 3.978427 5.510413 3.481803 6.399536 2.187461 3.435879 4.656351 1.095761 6.700257 2.162648 2.714456 7.342308 4.900063 4.105222 7.820668 8.391073 8.560740 5.943036 5.905520 5.620998 0.000000 9.655243 2.688790 4.901127 3.470653 4.739714 3.947803 5.714312 3.450296 2.192714 5.382874 2.166653 5.744430 1.097940 4.654574 6.968848 6.188497 5.890983 7.004802 8.052184 8.021192 5.435587 4.675968 6.024352 2.503321 0.000000 4.959860 5.541018 4.624998 3.816627 2.734393 4.009567 2.166161 5.435454 5.124019 3.291563 6.419153 3.440046 6.296378 6.098475 1.097915 4.304946 5.646362 3.901791 2.161269 3.396838 2.307616 3.521445 2.228674 7.462241 7.271898 0.000000 10.083336 6.281005 7.354228 4.692533 6.073540 3.483033 6.761906 2.182682 4.879445 3.928191 2.704271 7.337227 4.090364 1.096713 7.280048 3.441845 2.167862 8.259994 8.223164 8.636279 6.202951 6.813507 5.019527 2.464557 4.799121 7.189983 0.000000 7.755366 7.095469 7.080550 4.683776 5.061065 3.459242 5.209931 3.933235 5.881464 2.161167 5.365179 6.266845 6.186416 3.429255 4.821456 1.095645 2.188171 6.820497 5.534338 6.478880 4.652552 6.126037 2.473667 5.977624 7.267175 4.317165 4.343319 0.000000 9.551231 7.578790 8.079366 5.416358 6.380844 3.969443 6.791771 3.457032 6.176401 3.443416 4.656163 7.619467 5.885749 2.167632 6.808785 2.192100 1.095256 8.306872 7.583130 8.267716 6.201998 7.348937 4.335414 4.807633 6.815256 6.490545 2.507057 2.515905 0.000000 2.898988 5.577578 2.667842 5.390072 4.779821 6.114509 3.466837 7.088571 5.799773 6.307999 7.381428 2.191799 6.805200 8.048854 3.899154 7.357789 8.174605 1.095132 3.447604 2.169296 5.595556 4.971221 5.866535 8.278132 7.332630 4.996707 8.870704 7.744556 9.072185 0.000000 2.941755 7.249739 5.349600 5.763905 4.748066 5.910584 3.475652 7.222558 6.958855 5.130358 8.204230 3.960405 8.094531 7.748712 2.194196 5.860548 7.169353 3.452199 1.092331 2.184511 4.678852 5.423886 4.183358 9.199110 9.021237 2.505871 8.798480 5.640582 7.864044 4.347141 0.000000 6.157495 1.911709 1.023721 2.813370 2.643396 4.095164 2.716304 4.906682 2.556343 4.999050 4.727936 2.122869 3.704566 6.252236 4.109791 6.296190 6.844956 3.375968 4.896104 4.559291 3.729580 2.322946 4.898219 5.675592 4.083353 4.834493 6.982017 7.071245 7.916069 3.689891 5.975750 0.000000 5.232534 3.572562 1.016445 4.261061 3.986409 5.319155 3.380298 6.088555 4.123551 6.036737 5.958775 2.085325 5.061767 7.306982 4.529651 7.238748 7.813352 2.608845 4.820482 4.001225 5.044366 3.826069 5.855650 6.817502 5.353235 5.495648 8.009190 7.915913 8.823923 2.405848 5.894705 1.750834 0.000000 8.755604 0.987641 3.632250 3.246447 3.806063 4.431718 4.751469 4.686576 2.002054 5.733798 3.887569 4.652867 2.505266 6.100052 6.123914 6.900653 7.065273 5.982466 7.196686 7.091531 4.621225 3.248651 5.980067 4.606653 2.309368 6.523713 6.562199 7.866178 8.116295 6.289846 8.222720 2.631807 4.099468 0.000000 0.5071963 0.1849916 0.1503380 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= 227 227 227 227 227 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 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= 11628 NPrTT= 59114 LenC2= 10282 LenP2D= 33510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.20D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 225 225 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1244.79278566772 -1244.88882300580 -0.096037338076 -1245.08085176471 -0.192028758920 -1245.09057517363 -0.009723408919 -1245.12172850022 -0.031153326589 -1245.12324923570 -0.001520735480 -1245.12340447290 -0.000155237197 -1245.12342783614 -0.000023363241 -1245.12343031480 -0.000002478659 -1245.12321762094 0.000212693863 -1245.12321782679 -0.000000205857 -1245.12321786064 -0.000000033846 -1245.12321820323 -0.000000342587 -1245.12321821232 -0.000000009096 -1245.12321821263 -0.000000000307 -1245.12321821273 -0.000000000101 -1245.12321821274 -0.000000000010 -1245.12321821 17 1.240762030297e+03 -6.029960231952e+03 1.989337468910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40257138e+00 -1.61822896e+00 2.20095219e-01 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 17 8 7 6 6 6 6 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 0.032719957 0.021546035 0.020709668 0.016336321 -0.018924148 -0.006385772 -0.010645944 0.005721379 0.002539325 -0.007433804 0.004517457 -0.000791147 0.001282813 -0.008615223 -0.020954396 0.008945211 0.002829818 -0.007759327 0.002831088 -0.001253314 -0.002566466 -0.012968890 -0.003796500 0.011184641 -0.008314264 -0.000283504 0.006222719 0.014155794 -0.009406721 -0.008645521 -0.011372671 0.010203342 0.006396583 0.004579222 -0.011136122 -0.002687366 0.009290139 -0.003103626 -0.006276569 -0.000211789 -0.015649199 0.004577375 -0.001103504 0.007688432 -0.001838800 -0.010757368 0.012309006 0.003873216 -0.001409525 0.016918838 -0.002914170 -0.003676288 -0.002470756 -0.002178997 -0.004871885 0.008204505 -0.003425761 -0.014661908 -0.010660610 -0.007509005 0.001559861 0.000621929 0.004838739 -0.002892699 0.004323173 0.004863308 -0.006545325 -0.000310954 0.000873377 -0.002707175 -0.000903174 0.002155480 -0.000905029 -0.007335959 0.002506799 0.005698390 0.000697380 -0.000669597 -0.003573114 -0.001526528 0.002752036 0.000910469 0.003613795 -0.002028507 -0.003663702 0.002501527 0.002065990 0.003968992 -0.002833795 0.001685312 0.001030081 0.004645954 0.000424836 -0.006713225 -0.004379891 -0.005579821 0.010991645 -0.003212486 0.004963330 0.000128127 -0.000540062 -0.000421514 0.032719957 0.008220620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1245.13952331761 -1245.13954068448 -0.000017366872 -1245.13954055836 0.000000126117 -1245.13954076003 -0.000000201670 -1245.13954076572 -0.000000005687 -1245.13954076807 -0.000000002351 -1245.13954076812 -0.000000000051 -1245.13954076816 -0.000000000039 -1245.13954077 8 1.239828147972e+03 -5.983256886310e+03 1.966597567348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 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 -100.685685 -18.815443 -13.994669 -9.977557 -9.950529 -9.948343 -9.923736 -9.923488 -9.923276 -9.920794 -9.918921 -9.909989 -9.909102 -9.908393 -9.907897 -9.906399 -9.905026 -9.901928 -9.898506 -9.894397 -9.164748 -6.990364 -6.976832 -6.976573 -0.988159 -0.835196 -0.801873 -0.784110 -0.753623 -0.742713 -0.721551 -0.681674 -0.676193 -0.663573 -0.656084 -0.610475 -0.576926 -0.569492 -0.552929 -0.537750 -0.522857 -0.508960 -0.472914 -0.468115 -0.457333 -0.448205 -0.428320 -0.425175 -0.404487 -0.399656 -0.394897 -0.383415 -0.382440 -0.377077 -0.371266 -0.360668 -0.356131 -0.342984 -0.338878 -0.335428 -0.323165 -0.316067 -0.305630 -0.305448 -0.296313 -0.289104 -0.280832 -0.253106 -0.252362 -0.250768 -0.220021 -0.204973 -0.193325 -0.166307 -0.075999 -0.043785 -0.029515 -0.015288 -0.011180 -0.000426 0.012632 0.043959 0.075239 0.081503 0.092966 0.106962 0.110015 0.117522 0.120866 0.126558 0.132546 0.137178 0.144413 0.154349 0.155747 0.167972 0.172859 0.176475 0.183126 0.195587 0.207101 0.212269 0.218820 0.224840 0.234817 0.239291 0.241775 0.243752 0.254039 0.263534 0.280796 0.281152 0.288563 0.295374 0.302771 0.309294 0.318713 0.323178 0.332165 0.338895 0.345647 0.348150 0.354071 0.358720 0.359183 0.367897 0.371485 0.375596 0.379585 0.384772 0.388028 0.393272 0.398061 0.403253 0.407821 0.408251 0.415379 0.422606 0.423424 0.431510 0.435930 0.441661 0.443513 0.458591 0.466959 0.473479 0.484585 0.492061 0.514854 0.524713 0.533535 0.551685 0.561360 0.565495 0.577579 0.588585 0.600818 0.605026 0.617092 0.630301 0.640172 0.646060 0.650867 0.672708 0.681508 0.692428 0.706565 0.708588 0.716202 0.727634 0.767462 0.772716 0.786305 0.792553 0.806077 0.822211 0.849594 0.858130 0.871825 0.898225 0.906665 0.927896 0.942477 0.954412 0.966340 0.980891 0.990163 1.004365 1.018432 1.027020 1.053318 1.082281 1.095024 1.116959 1.135128 1.139379 1.159942 1.178527 1.193169 1.200284 1.224329 1.244653 1.251246 1.286525 1.336089 1.359684 1.402072 1.432895 1.449885 1.487564 1.499422 1.729032 5.891695 5.924424 5.928468 8.823015 22.250112 22.357076 22.469746 22.539053 22.567759 22.575002 22.595096 22.604827 22.661561 22.680026 22.682060 22.702519 22.704153 22.737380 22.771229 22.791732 22.802265 31.530586 41.507678 217.724367 137.016909 29.117163 22.046116 15.955771 15.956602 15.956515 15.954131 15.953631 15.954123 15.953292 15.954264 15.954166 15.955380 15.955822 15.956050 15.955378 15.953631 15.954827 15.953805 15.954778 21.398028 20.479199 20.497394 20.497334 2.575503 1.807903 1.509661 2.100797 1.586428 1.900305 1.764404 1.730765 1.720350 1.693642 1.736670 1.755588 1.571150 1.594691 1.453792 1.514713 1.457983 1.628510 1.352453 1.288252 1.310665 1.534410 1.419656 1.358359 1.330131 1.318660 1.358193 1.371494 1.508759 1.246769 1.451650 1.484490 1.586523 1.360774 1.270101 1.225558 1.731044 1.491939 1.540665 1.621418 1.483563 1.565538 1.315075 2.338060 1.402016 1.442065 1.340326 1.583268 1.396675 1.498362 1.419232 1.533526 1.482523 1.543065 1.525037 2.617462 1.522173 1.685190 1.545594 1.401406 1.342069 1.619039 1.321148 1.275403 1.491132 1.315097 1.531346 1.335130 1.375359 1.398584 1.289975 1.467722 1.331796 1.336002 1.570773 1.381130 1.284010 1.564836 1.128774 1.299493 1.261521 1.199253 1.514894 1.127322 1.336088 1.363679 1.382441 1.369012 1.369068 1.388119 1.694986 1.581810 1.762279 1.518605 1.652830 1.633155 1.672532 1.735382 1.708824 1.551361 1.786940 1.823636 1.741037 1.576799 1.786923 2.010726 2.273523 1.701881 2.107420 1.832392 2.187043 1.929402 1.751585 2.103154 1.907502 1.989101 1.953749 2.258302 1.877366 1.926842 1.887167 1.864470 1.909221 2.082451 2.143280 1.739935 2.569654 2.241002 2.129780 1.825218 2.291216 2.180819 2.082619 2.233103 2.644385 2.758938 3.032761 2.496685 3.015298 2.721893 2.682231 2.444390 3.155190 2.693243 2.356128 2.524457 2.525258 1.985573 2.565391 2.729558 2.508722 2.415893 2.566408 2.762734 2.943436 2.757045 2.784249 2.838813 2.973796 3.008758 2.954784 2.994704 2.976797 2.974828 2.972303 2.865026 2.991998 2.822371 3.032511 3.050785 2.822305 3.102461 2.645836 2.876421 2.628541 2.968019 3.060917 2.981945 2.811525 2.905851 2.849736 2.875952 2.856432 3.247645 2.899260 3.066927 3.229607 5.092344 16.520149 16.520557 16.577025 34.858276 57.412204 57.405438 57.406345 57.406977 57.402143 57.400054 57.409999 57.411586 57.409379 57.398904 57.403926 57.396338 57.390151 57.397386 57.391995 57.382196 57.383122 80.070260 105.844831 561.917857 1.239828147972D+03 PT3954.900S 2018-01-19T12:59:24.000+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 Cl O N C C C C 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 -0.039047 -0.491250 -0.675175 0.271797 -0.812163 0.218106 0.444632 0.434999 0.168323 -0.344401 -0.457388 0.227781 -0.438327 -0.445847 -0.313357 -0.281543 -0.248871 -0.390514 -0.303029 -0.130315 0.240536 0.268594 0.213695 0.242704 0.223585 0.198216 0.243732 0.232250 0.233075 0.245190 0.251408 0.363862 0.281334 0.367413 0.00000 -9.94834 -9.92374 -9.92349 -9.92328 -9.92079 -9.91892 -9.90999 -9.90910 -9.90839 -9.90790 -9.90640 -9.90503 -9.90193 -9.89851 -9.89440 -9.16475 -6.99036 -6.97683 -6.97657 -0.98816 -0.83520 -0.80187 -0.78411 -0.75362 -0.74271 -0.72155 -0.68167 -0.67619 -0.66357 -0.65608 -0.61048 -0.57693 -0.56949 -0.55293 -0.53775 -0.52286 -0.50896 -0.47291 -0.46812 -0.45733 -0.44821 -0.42832 -0.42517 -0.40449 -0.39966 -0.39490 -0.38341 -0.38244 -0.37708 -0.37127 -0.36067 -0.35613 -0.34298 -0.33888 -0.33543 -0.32317 -0.31607 -0.30563 -0.30545 -0.29631 -0.28910 -0.28083 -0.25311 -0.25236 -0.25077 -0.22002 -0.20497 -0.19332 -0.16631 -0.07600 -0.04378 -0.02951 -0.01529 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0.93065 0.83052 0.13256 0.18103 0.19338 1.17438 0.81400 0.75232 0.55978 0.87506 0.92519 0.81252 0.17995 0.12108 0.22690 1.17439 0.81403 0.75241 0.55413 0.86953 0.90520 0.83672 0.18090 0.06466 0.24115 1.17441 0.81410 0.75442 0.53635 0.86344 0.94058 0.80058 0.05495 0.16279 0.16219 1.17440 0.81415 0.75334 0.53580 0.87380 0.92709 0.80769 0.13382 0.04332 0.18303 1.17427 0.81410 0.74065 0.54223 0.88132 0.89582 0.87266 0.17585 0.07508 0.22838 1.17432 0.81414 0.74481 0.52118 0.86516 0.92815 0.84326 0.09278 0.18784 0.13472 1.17452 0.81395 0.75114 0.65381 0.78256 0.89880 0.84434 0.05536 -0.02733 0.12790 0.51236 0.25001 0.50908 0.22160 0.51847 0.24110 0.51530 0.24358 0.51346 0.26835 0.51736 0.26752 0.51633 0.24314 0.51608 0.25558 0.51593 0.25434 0.51164 0.25010 0.51241 0.23660 0.47817 0.12726 0.49811 0.20590 0.48023 0.15160 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 Cl O N C C C C 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 -0.087094 -0.504836 -0.730413 0.289944 -0.797507 0.199848 0.457809 0.436507 0.148362 -0.364997 -0.463727 0.297299 -0.423226 -0.441179 -0.393122 -0.263809 -0.246449 -0.400360 -0.306364 -0.075058 0.237632 0.269316 0.240432 0.241122 0.218182 0.215119 0.240529 0.228332 0.229728 0.238263 0.250984 0.394572 0.295992 0.368168 0.00000 -1.47726800e+00 -1.81464725e+00 -4.23618686e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7548 -4.6124 -0.1077 5.9485 -131.5088 -100.1848 -124.6484 -9.1803 -4.1603 -6.7363 -12.7282 18.5959 -5.8677 -9.1803 -4.1603 -6.7363 -207.0966 -137.7687 -0.3377 -69.9364 -71.3742 40.5206 -40.6651 -20.8837 -6.6632 -15.2035 -6449.5603 -2094.3875 -675.2731 -891.4875 -57.8166 -644.4319 -107.1686 78.8755 -95.3966 -1440.8145 -1136.8389 -549.2151 -91.2026 -12.7622 -220.7964 0 -1245.1395408 9.954E-9 2.415E-5 -9.4630842,13.82559,-4.3625058,-6.8253108,-3.0930936,-5.0082513 C01 [X(C17H14Cl1N1O1)] -1.477268 -1.8146472 -0.0423619 @ 0.000043128 0.000023111 0.000024404 0.000042864 -0.000010788 -0.000017068 0.000019211 0.000003191 -0.000000360 0.000016179 -0.000018089 0.000003222 -0.000023966 -0.000005766 -0.000003242 0.000021217 0.000023686 -0.000011398 0.000018448 0.000027108 0.000008900 -0.000033666 -0.000012589 0.000025350 -0.000064823 0.000050868 0.000002865 -0.000010359 -0.000020661 0.000016503 0.000001876 0.000031302 -0.000007054 -0.000016792 -0.000038424 -0.000035043 0.000033601 -0.000038519 -0.000013281 0.000010027 -0.000015842 -0.000003721 -0.000019574 -0.000031736 -0.000004319 -0.000024903 0.000010112 0.000013405 0.000018400 0.000017830 -0.000006686 0.000048815 0.000011176 0.000044203 0.000051826 0.000041890 0.000015579 -0.000110080 -0.000056231 -0.000053545 0.000001260 -0.000012867 -0.000002486 0.000001020 0.000001227 -0.000009806 -0.000018001 0.000007302 0.000008586 0.000002467 -0.000006920 -0.000001355 -0.000005471 0.000015094 0.000003133 0.000011266 -0.000001193 0.000006840 0.000002334 0.000004546 0.000002520 0.000006689 -0.000003021 0.000004578 -0.000000895 -0.000009778 0.000009553 -0.000005530 0.000002201 -0.000017962 -0.000003090 -0.000007247 0.000012304 0.000009551 0.000007916 0.000005252 -0.000025899 0.000013329 -0.000008941 0.000002871 -0.000002220 -0.000010932 269.64099999999985 AuxInfo=1/0/N:17,16,14,10,15,11,19,13,5,18,8,7,20,6,4,12,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:34ClONC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s4;s6;s8;s3s7;s9s11;s8;s7;s10;s14s16;s12;s15;s1s18s19;s5;s5;s10;s11;s13;s15;s14;s16;s17;s18;s19;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000241243 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H14ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.64099999999985 0 1 AuxInfo=1/0/N:17,16,14,10,15,11,19,13,5,18,8,7,20,6,4,12,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:34ClONC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s4;s6;s8;s3s7;s9s11;s8;s7;s10;s14s16;s12;s15;s1s18s19;s5;s5;s10;s11;s13;s15;s14;s16;s17;s18;s19;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24822.inp" -scrdir="/scratch/" chk=000241243-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 000241243 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 16 14 12 12 12 12 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 34.9688527 15.9949146 14.0030740 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 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 3 0 2 0 0 0 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 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| 0.000198 0.000060 0.040856 0.014887 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.422933e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1531.6916394791 236 548 236 74 74 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 0 269.64099999999985 AuxInfo=1/0/N:17,16,14,10,15,11,19,13,5,18,8,7,20,6,4,12,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:34ClONC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s4;s6;s8;s3s7;s9s11;s8;s7;s10;s14s16;s12;s15;s1s18s19;s5;s5;s10;s11;s13;s15;s14;s16;s17;s18;s19;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.905150 0.000000 5.210204 2.921692 0.000000 7.030719 2.415708 3.329809 0.000000 6.189410 2.833830 2.970009 1.533982 0.000000 7.390638 3.729818 4.445233 1.447051 2.612452 0.000000 4.656410 3.775005 2.468479 2.613739 1.533316 3.391788 0.000000 8.514077 4.243394 5.337664 2.512904 3.936224 1.452675 4.733852 0.000000 7.870519 1.423914 3.359035 1.402756 2.547352 2.433852 3.602641 2.819668 0.000000 7.000344 4.939435 5.142025 2.524873 3.036691 1.436259 3.461285 2.471272 3.770808 0.000000 9.207435 3.730443 5.324106 2.882667 4.414845 2.490976 5.328735 1.431974 2.436028 3.783261 0.000000 4.124051 3.782252 1.390686 3.321523 2.592373 4.214043 1.437068 5.344693 3.889457 4.522218 5.692312 0.000000 8.922413 2.461738 4.458617 2.490366 3.885163 2.850152 4.877093 2.449759 1.428129 4.284972 1.391211 5.079788 0.000000 9.158938 5.676939 6.583017 3.819687 5.109128 2.497381 5.765150 1.433571 4.253182 2.831524 2.490890 6.439223 3.760850 0.000000 4.100707 5.139386 3.732438 3.652873 2.553932 4.037667 1.412895 5.437568 4.842471 3.571695 6.291166 2.446589 6.050844 6.219219 0.000000 7.775194 6.180382 6.400738 3.802023 4.433140 2.470047 4.762905 2.837607 4.903132 1.396946 4.269544 5.757998 5.115006 2.440912 4.676191 0.000000 8.837559 6.500057 7.041713 4.321141 5.314732 2.874275 5.786172 2.461498 5.106803 2.456789 3.768831 6.620743 4.911092 1.395241 5.916217 1.429582 0.000000 2.784420 5.159112 2.431228 4.634673 3.890839 5.319156 2.471332 6.421174 5.252681 5.389726 6.860532 1.428115 6.353438 7.364296 2.804127 6.474021 7.395294 0.000000 2.799036 6.234237 4.257692 4.891596 3.877809 5.195266 2.485985 6.513078 6.005674 4.635826 7.378920 2.868172 7.166907 7.186831 1.414263 5.547583 6.785453 2.462692 0.000000 1.832086 6.196771 3.708012 5.247020 4.357341 5.702717 2.824432 6.905269 6.129489 5.410375 7.584237 2.446480 7.250515 7.671902 2.404263 6.358572 7.444215 1.400606 1.406353 0.000000 6.594656 3.699779 4.031678 2.153815 1.106062 2.810341 2.147450 4.188506 3.301556 2.844964 4.869701 3.467324 4.526920 5.188595 2.591407 4.166141 5.189034 4.613833 4.003554 4.794663 0.000000 6.647308 2.325267 2.865949 2.146884 1.106085 3.470339 2.170025 4.639941 2.600320 4.080808 4.835150 2.851866 4.017401 5.921903 3.286666 5.469997 6.269228 4.205110 4.519594 4.845449 1.768289 0.000000 6.299968 5.088604 4.930990 2.758534 2.668838 2.189756 2.850737 3.465376 4.145252 1.091636 4.672961 4.084427 4.943863 3.922837 2.655137 2.152322 3.440398 4.858846 3.753107 4.699008 2.290408 3.744934 0.000000 10.128246 4.621166 6.267235 3.978427 5.510413 3.481804 6.399537 2.187462 3.435879 4.656352 1.095761 6.700257 2.162648 2.714456 7.342307 4.900062 4.105222 7.820669 8.391074 8.560740 5.943036 5.905521 5.620998 0.000000 9.655243 2.688790 4.901127 3.470653 4.739714 3.947804 5.714313 3.450297 2.192714 5.382874 2.166654 5.744430 1.097941 4.654574 6.968847 6.188497 5.890983 7.004803 8.052184 8.021192 5.435587 4.675968 6.024352 2.503322 0.000000 4.959861 5.541018 4.624998 3.816627 2.734393 4.009567 2.166161 5.435453 5.124019 3.291563 6.419153 3.440047 6.296378 6.098475 1.097916 4.304946 5.646362 3.901791 2.161269 3.396838 2.307616 3.521445 2.228674 7.462241 7.271898 0.000000 10.083336 6.281005 7.354228 4.692533 6.073540 3.483033 6.761907 2.182682 4.879445 3.928191 2.704270 7.337228 4.090364 1.096713 7.280048 3.441845 2.167863 8.259995 8.223164 8.636278 6.202951 6.813508 5.019527 2.464557 4.799121 7.189982 0.000000 7.755367 7.095468 7.080550 4.683776 5.061065 3.459242 5.209931 3.933235 5.881464 2.161167 5.365178 6.266845 6.186415 3.429255 4.821455 1.095645 2.188170 6.820497 5.534338 6.478880 4.652551 6.126037 2.473667 5.977624 7.267175 4.317165 4.343319 0.000000 9.551231 7.578789 8.079366 5.416359 6.380844 3.969443 6.791772 3.457032 6.176401 3.443417 4.656163 7.619467 5.885749 2.167632 6.808785 2.192100 1.095256 8.306872 7.583131 8.267716 6.201997 7.348937 4.335414 4.807633 6.815256 6.490545 2.507056 2.515905 0.000000 2.898989 5.577578 2.667842 5.390072 4.779821 6.114509 3.466837 7.088571 5.799773 6.307999 7.381428 2.191798 6.805200 8.048854 3.899154 7.357789 8.174605 1.095132 3.447604 2.169296 5.595556 4.971221 5.866535 8.278132 7.332630 4.996708 8.870704 7.744556 9.072184 0.000000 2.941755 7.249739 5.349600 5.763905 4.748066 5.910584 3.475652 7.222558 6.958856 5.130358 8.204230 3.960405 8.094531 7.748712 2.194196 5.860548 7.169352 3.452199 1.092331 2.184511 4.678852 5.423886 4.183358 9.199110 9.021238 2.505871 8.798480 5.640582 7.864044 4.347141 0.000000 6.157496 1.911708 1.023721 2.813369 2.643397 4.095164 2.716305 4.906682 2.556343 4.999050 4.727936 2.122870 3.704565 6.252236 4.109791 6.296190 6.844956 3.375969 4.896104 4.559291 3.729580 2.322946 4.898219 5.675592 4.083352 4.834493 6.982017 7.071244 7.916069 3.689891 5.975751 0.000000 5.232534 3.572561 1.016445 4.261060 3.986409 5.319154 3.380298 6.088555 4.123550 6.036737 5.958775 2.085324 5.061767 7.306982 4.529651 7.238748 7.813352 2.608846 4.820482 4.001225 5.044366 3.826069 5.855650 6.817502 5.353235 5.495648 8.009190 7.915913 8.823922 2.405848 5.894705 1.750834 0.000000 8.755604 0.987641 3.632250 3.246446 3.806063 4.431718 4.751469 4.686576 2.002053 5.733798 3.887570 4.652867 2.505266 6.100052 6.123913 6.900652 7.065273 5.982466 7.196686 7.091531 4.621224 3.248650 5.980066 4.606653 2.309368 6.523713 6.562198 7.866177 8.116295 6.289845 8.222720 2.631807 4.099468 0.000000 C17H14ClNO 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 0 269.64099999999985 AuxInfo=1/0/N:17,16,14,10,15,11,19,13,5,18,8,7,20,6,4,12,9,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:34ClONC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s4;s6;s8;s3s7;s9s11;s8;s7;s10;s14s16;s12;s15;s1s18s19;s5;s5;s10;s11;s13;s15;s14;s16;s17;s18;s19;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5071964 0.1849916 0.1503380 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= 11628 NPrTT= 59114 LenC2= 10282 LenP2D= 33510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.20D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 223 224 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1244.83285624744 -1244.91751565884 -0.084659411406 -1245.09897171435 -0.181456055506 -1245.10452340529 -0.005551690938 -1245.13768497484 -0.033161569547 -1245.13920905045 -0.001524075612 -1245.13940007643 -0.000191025981 -1245.13943265662 -0.000032580189 -1245.13943639361 -0.000003736989 -1245.13951033563 -0.000073942028 -1245.13951054946 -0.000000213826 -1245.13951066900 -0.000000119536 -1245.13951105522 -0.000000386226 -1245.13951107066 -0.000000015439 -1245.13951107163 -0.000000000965 -1245.13951107187 -0.000000000238 -1245.13951107184 0.000000000029 -1245.13951107184 -0.000000000005 -1245.13951107 18 1.239828509675e+03 -5.983257432521e+03 1.966597772295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728613. 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= 27966 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= 1.20D-14 1.00D-09 XBig12= 6.96D+02 1.54D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.20D+02 1.46D+00. 102 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 6.18D-01 7.42D-02. 102 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 3.16D-04 1.64D-03. 83 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 7.15D-08 2.49D-05. 13 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 9.65D-12 2.79D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.74D-15 5.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 507 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.551 -13.909 242.549 13.715 -16.413 129.890 415.849 -50.116 555.010 46.689 -56.199 257.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3056.600S 2018-01-19T13:12:18.000+01:00 -100.68570 -18.81543 -13.99466 -9.97755 -9.95053 -9.94835 -9.92372 -9.92347 -9.92327 -9.92078 -9.91891 -9.90998 -9.90909 -9.90838 -9.90788 -9.90640 -9.90502 -9.90193 -9.89852 -9.89440 -9.16476 -6.99037 -6.97684 -6.97658 -0.98815 -0.83520 -0.80187 -0.78411 -0.75362 -0.74271 -0.72155 -0.68167 -0.67619 -0.66358 -0.65609 -0.61047 -0.57692 -0.56949 -0.55293 -0.53775 -0.52286 -0.50895 -0.47291 -0.46811 -0.45733 -0.44820 -0.42832 -0.42517 -0.40448 -0.39965 -0.39490 -0.38342 -0.38244 -0.37708 -0.37126 -0.36067 -0.35613 -0.34298 -0.33888 -0.33542 -0.32316 -0.31607 -0.30563 -0.30545 -0.29631 -0.28911 -0.28082 -0.25311 -0.25236 -0.25077 -0.22002 -0.20498 -0.19332 -0.16631 -0.07599 -0.04378 -0.02952 -0.01529 -0.01118 -0.00043 0.01264 0.04396 0.07525 0.08151 0.09298 0.10696 0.11002 0.11753 0.12087 0.12657 0.13255 0.13719 0.14443 0.15435 0.15575 0.16796 0.17287 0.17647 0.18316 0.19560 0.20714 0.21229 0.21886 0.22492 0.23485 0.23931 0.24179 0.24379 0.25412 0.26368 0.28083 0.28118 0.28869 0.29531 0.30279 0.30932 0.31871 0.32321 0.33220 0.33891 0.34568 0.34816 0.35406 0.35874 0.35919 0.36791 0.37150 0.37558 0.37963 0.38480 0.38803 0.39339 0.39807 0.40325 0.40784 0.40827 0.41539 0.42261 0.42348 0.43151 0.43595 0.44169 0.44349 0.45860 0.46697 0.47346 0.48459 0.49205 0.51485 0.52473 0.53354 0.55169 0.56140 0.56554 0.57761 0.58859 0.60080 0.60505 0.61708 0.63031 0.64016 0.64604 0.65087 0.67273 0.68151 0.69243 0.70656 0.70859 0.71621 0.72765 0.76747 0.77272 0.78630 0.79259 0.80611 0.82224 0.84960 0.85813 0.87184 0.89824 0.90669 0.92790 0.94252 0.95442 0.96636 0.98099 0.99022 1.00438 1.01845 1.02707 1.05336 1.08229 1.09506 1.11702 1.13516 1.13947 1.15995 1.17858 1.19318 1.20033 1.22444 1.24468 1.25127 1.28656 1.33613 1.35970 1.40209 1.43288 1.44990 1.48758 1.49943 1.72905 5.89170 5.92451 5.92847 8.82303 22.25012 22.35708 22.46976 22.53905 22.56776 22.57501 22.59510 22.60483 22.66157 22.68003 22.68207 22.70252 22.70416 22.73739 22.77124 22.79173 22.80227 31.53059 41.50769 217.72436 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 Cl O N C C C C 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 -0.087093 -0.504832 -0.730386 0.290193 -0.797332 0.199779 0.457858 0.436361 0.148175 -0.365032 -0.463662 0.297206 -0.423239 -0.441124 -0.393144 -0.263847 -0.246486 -0.400238 -0.306447 -0.075003 0.237572 0.269261 0.240462 0.241122 0.218223 0.215110 0.240520 0.228354 0.229750 0.238233 0.250988 0.394559 0.295978 0.368160 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 15 16 17 18 19 20 Cl O N C C C C C C C C C C C C C C C C C -0.087093 -0.136672 -0.039849 0.290193 -0.290500 0.199779 0.457858 0.436361 0.148175 -0.124570 -0.222540 0.297206 -0.205016 -0.200604 -0.178033 -0.035493 -0.016736 -0.162005 -0.055459 -0.075003 0.00000 -1.97281604e+00 1.25313099e+00 -1.17650832e-01 2.44551117e+02 -1.39090162e+01 2.42548560e+02 1.37154375e+01 -1.64131958e+01 1.29890435e+02 -11.2232 -3.9292 -0.0017 -0.0010 0.0010 7.5800 31.5481 37.0609 71.3403 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 31.4528 37.0549 71.3374 100.4297 140.0854 146.1591 178.9842 205.0746 219.3383 251.7339 275.2599 312.7114 317.0378 353.6754 369.0564 382.2591 411.3629 418.5610 430.2915 441.5360 462.0928 486.0952 516.7113 526.4578 535.3897 550.8533 576.4613 603.7473 635.1010 651.2696 670.4855 687.2039 710.4590 734.4294 751.3430 759.9782 783.6181 803.0822 810.1967 842.9151 857.0707 865.6127 874.2398 892.1550 930.1894 938.3102 963.5840 974.8634 989.8359 1033.8099 1039.0893 1053.9419 1091.1034 1134.4071 1145.7712 1161.2086 1169.1246 1180.2941 1183.8885 1210.6053 1237.0440 1241.3044 1272.7261 1280.3075 1300.9097 1320.6814 1366.6759 1389.9448 1406.0761 1423.6165 1431.2717 1435.8601 1467.6889 1476.0190 1497.2312 1518.6348 1574.2550 1591.5785 1608.9606 1615.8360 1636.1771 1679.1494 2989.6433 3042.3415 3110.7356 3112.6525 3121.8039 3136.2308 3145.5581 3146.9847 3158.5221 3179.4277 3190.3984 3446.2783 3602.5308 3649.5502 7.6314 4.9196 5.4004 5.8073 5.0149 6.9000 6.7988 4.7982 4.7599 4.9068 4.6448 3.6147 4.5449 1.2321 2.7083 4.7269 1.3945 2.9788 6.5425 2.9679 3.2754 3.6156 4.4691 3.5207 3.8208 5.4936 5.0988 4.3447 2.6275 1.3072 5.0932 4.2717 5.8138 3.8823 1.3538 2.9218 1.5838 1.5304 2.4829 1.5869 4.5754 2.6896 1.9208 5.4645 1.3683 1.3398 1.4082 2.6076 1.3440 2.3198 2.3973 2.5002 1.7435 1.3330 1.4356 1.1573 1.2979 1.2905 2.2506 1.6162 1.6245 3.4495 1.5668 1.4337 2.0017 1.5333 2.3623 5.1888 3.3408 4.1702 4.3215 2.9422 2.5926 1.2537 2.4917 3.8120 7.1059 7.6784 5.8100 6.8123 6.7513 1.1448 1.0597 1.1007 1.0879 1.0894 1.0867 1.0904 1.0965 1.0920 1.0978 1.0948 1.0932 1.0559 1.0661 1.0953 0.0044 0.0040 0.0162 0.0345 0.0580 0.0868 0.1283 0.1189 0.1349 0.1832 0.2074 0.2083 0.2692 0.0908 0.2173 0.4070 0.1390 0.3075 0.7137 0.3409 0.4121 0.5033 0.7030 0.5749 0.6453 0.9822 0.9983 0.9331 0.6244 0.3267 1.3490 1.1886 1.7290 1.2338 0.4503 0.9943 0.5730 0.5815 0.9603 0.6643 1.9802 1.1874 0.8649 2.5626 0.6975 0.6950 0.7704 1.4601 0.7758 1.4608 1.5250 1.6363 1.2229 1.0107 1.1104 0.9194 1.0453 1.0592 1.8585 1.3956 1.4647 3.1316 1.4953 1.3846 1.9960 1.5757 2.5996 5.9062 3.8915 4.9796 5.2159 3.5740 3.2904 1.6093 3.2910 5.1797 10.3758 11.4598 8.8617 10.4794 10.6487 1.9018 5.5802 6.0028 6.2023 6.2186 6.2398 6.3189 6.3925 6.3717 6.4526 6.5208 6.5558 7.3888 8.1523 8.5955 0.2938 0.0222 0.0390 0.6230 0.6800 0.5169 0.3636 0.2017 6.7077 1.5834 9.4004 5.5089 4.7157 94.8563 10.5636 16.5995 97.8291 19.8283 2.4815 15.9228 2.4845 6.5284 3.3912 0.7315 9.3920 0.3477 4.9455 21.6173 51.8969 123.5507 5.5914 1.6004 6.4433 14.7051 29.0177 4.3554 38.5036 66.8644 33.5583 31.7857 9.2217 9.9747 9.2308 69.8224 5.3176 0.7987 5.9339 76.7903 0.3620 3.2065 23.7508 13.4641 15.7884 29.9608 48.2132 28.1162 8.2903 14.1036 12.8594 2.2126 34.8667 87.5718 0.7626 12.4723 2.8968 4.9492 8.3171 25.8585 15.0717 7.7044 13.2541 2.7049 7.0625 33.3519 83.9834 33.2095 40.3458 4.0490 13.9146 120.5202 20.4161 132.4948 21.6646 4.1986 11.1954 22.9480 2.5834 13.7364 21.4618 5.6011 33.1596 1.6947 8.3028 288.3701 53.1270 64.1520 17 8 7 6 6 6 6 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 0.19 0.14 0.11 0.06 -0.05 -0.07 0.07 0.00 -0.01 -0.01 -0.05 -0.07 0.02 -0.09 -0.10 -0.08 -0.03 -0.03 0.03 -0.07 -0.11 -0.14 0.01 0.06 0.01 -0.03 -0.04 -0.10 -0.05 -0.06 -0.11 0.03 0.08 0.07 -0.01 -0.03 -0.04 0.01 0.03 -0.22 0.03 0.13 0.02 -0.09 -0.14 -0.18 -0.03 0.01 -0.24 0.01 0.11 0.11 0.05 0.03 0.06 -0.04 -0.08 0.11 0.04 0.00 0.03 -0.11 -0.12 0.03 -0.10 -0.07 -0.05 -0.08 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