Gaussian 09 GINC-KIMIK2073 CBGUSER 000236133 EM64L-G09RevD.01 16-Dec-2017 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 289.04999999999984 0 1 AuxInfo=1/0/N:18,19,17,15,16,13,14,8,9,11,12,7,10,1,2,6,4,5,3/E:(6,7)(8,9)(14,15)/CRV:4.3,5.3,10.3,11.3,12.3,13.3/rA:38ClClOOONC3CCC3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s3s7;s4s7;s5s10;s1s8;s2s9;s11;s12s15;s3;s4;s5;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28293.inp" -scrdir="/scratch/" chk=000236133.chk nprocshared=4 mem=3GB #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 000236133 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 35 35 16 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /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 R37 R38 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 13 14 10 17 11 18 12 19 7 8 9 10 11 13 20 21 14 22 23 12 15 16 24 25 26 27 16 28 29 30 31 32 33 34 35 36 37 38 1.7969 1.7976 1.3679 1.4518 1.381 1.4491 1.3904 1.4479 1.4463 1.4894 1.4953 1.4151 1.4245 1.5279 1.1159 1.118 1.5288 1.1147 1.1166 1.4272 1.3937 1.39 1.1111 1.1041 1.1062 1.1051 1.4008 1.0852 1.0881 1.0963 1.0961 1.0937 1.0989 1.0932 1.0936 1.0934 1.0938 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 11 12 7 7 8 6 6 10 6 6 6 13 13 20 6 6 6 14 14 22 3 3 7 4 4 7 5 5 10 1 1 1 8 8 24 2 2 2 9 9 26 11 11 16 12 12 15 3 3 3 30 30 31 4 4 4 33 33 34 5 5 5 36 36 37 3 4 5 6 6 6 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 18 19 8 9 9 10 11 11 13 20 21 20 21 21 14 22 23 22 23 23 7 12 12 7 15 15 10 16 16 8 24 25 24 25 25 9 26 27 26 27 27 16 28 28 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 118.562 118.0623 116.8352 112.7238 114.8053 113.6066 116.2908 126.0987 117.5815 116.2052 107.031 107.0858 110.8089 109.4768 105.6564 107.6227 108.4418 113.7341 110.0896 110.8871 106.0273 113.6679 126.4469 119.852 113.8275 124.0722 122.0846 115.0686 124.2497 120.6675 110.1299 106.8875 106.9861 112.1054 111.8242 108.6578 108.067 107.9436 107.6531 111.9732 112.4388 108.5796 119.5098 121.3132 119.1707 120.1855 120.8403 118.9683 101.3686 109.9872 110.3977 111.8187 111.7116 111.1598 101.4473 110.2601 110.4652 111.1092 110.958 112.1173 110.7626 110.1474 101.666 111.9107 111.0709 110.8417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 10 10 10 18 18 11 11 11 19 19 12 12 12 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 11 11 6 6 10 10 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 3 3 7 7 4 4 7 7 5 5 10 10 11 11 28 28 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 10 10 17 17 17 11 11 18 18 18 12 12 19 19 19 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 7 12 30 31 32 7 15 33 34 35 10 16 36 37 38 10 11 10 11 13 20 21 13 20 21 14 22 23 14 22 23 3 12 3 12 4 15 4 15 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 5 16 5 16 16 28 16 28 15 29 15 29 12 29 12 29 -172.8627 9.2533 176.7857 -64.7548 58.2733 169.6345 -11.7857 -176.2001 65.9967 -58.4836 -163.6238 17.7435 55.5051 -68.8405 173.5965 -90.1096 91.9083 137.6812 -40.3009 -71.9221 163.6845 50.7655 60.875 -63.5183 -176.4374 -69.7378 171.1946 53.5135 158.4725 39.405 -78.2761 7.2049 -174.7576 -174.6345 3.403 -7.5922 173.7963 174.449 -4.1625 -85.4127 33.4568 155.7742 37.0171 155.8866 -81.796 153.1611 -87.9694 34.3481 -177.9247 -59.1699 63.4013 -59.9163 58.8386 -178.5902 57.0991 175.854 -61.5748 -1.8699 176.8161 -179.6353 -0.9493 -176.1292 2.9463 2.3375 -178.5871 177.5839 -1.521 -0.9762 179.9189 0.3023 179.4238 -178.7931 0.3284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 228 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 38 38 38 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= 12880 NPrTT= 63289 LenC2= 11442 LenP2D= 35854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.70D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00308 0.00358 0.00390 0.00561 0.00641 0.00975 0.01096 0.01147 0.01563 0.01716 0.01797 0.01812 0.01955 0.01976 0.02117 0.02131 0.02141 0.02292 0.02913 0.03390 0.04186 0.04776 0.05065 0.05235 0.05449 0.05484 0.05611 0.05708 0.08951 0.09454 0.09920 0.09934 0.10057 0.10599 0.10610 0.10738 0.12483 0.13171 0.15078 0.15705 0.15910 0.15927 0.15994 0.16000 0.16003 0.16004 0.16007 0.16020 0.16026 0.16037 0.16108 0.16244 0.16618 0.19820 0.21211 0.21843 0.22370 0.22531 0.23034 0.24116 0.24729 0.24882 0.25135 0.25348 0.25413 0.26069 0.26442 0.29028 0.29474 0.29827 0.30747 0.31724 0.31994 0.32053 0.32437 0.32499 0.32928 0.33106 0.33230 0.33296 0.33800 0.33924 0.33957 0.34013 0.34120 0.34175 0.34395 0.34415 0.34438 0.34466 0.35066 0.35363 0.37015 0.38204 0.38380 0.38672 0.39138 0.40710 0.44773 0.45052 0.46173 0.46687 0.48442 0.49614 0.52647 0.54836 0.68573 RFO step: Lambda=-5.15613887D-08. 1 2 0.00070642 0.00000035 0.00000065 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.58928 3.59834 2.66602 2.79485 2.65839 2.76492 2.66542 2.76606 2.68402 2.77952 2.78576 2.69817 2.71967 2.89757 2.08839 2.09513 2.90834 2.08529 2.08082 2.69885 2.66186 2.66196 2.07934 2.08265 2.08026 2.07978 2.67217 2.06625 2.06596 2.08046 2.08314 2.09205 2.07820 2.09282 2.09350 2.09350 2.09262 2.07884 2.03346 2.05341 2.04200 2.09172 2.11395 2.07692 2.10963 2.11996 2.05333 1.99556 1.90312 1.91031 1.90871 1.87341 1.86852 1.90006 1.91585 1.92695 1.92590 1.92632 1.86879 2.04729 2.12007 2.11447 2.01432 2.16044 2.10834 2.02239 2.17138 2.08938 1.95111 1.83552 1.83093 1.95730 1.94688 1.93521 1.92247 1.83785 1.83895 1.96729 1.95525 1.93395 2.10485 2.10368 2.07405 2.09412 2.10981 2.07910 1.83360 1.93000 1.92472 1.92957 1.91849 1.92563 1.83190 1.94075 1.94627 1.91503 1.91510 1.91326 1.94602 1.94036 1.83514 1.91209 1.91450 1.91433 -2.13425 1.06282 3.08247 -1.11850 1.01607 -3.07505 0.05217 3.09862 1.02912 -1.11212 3.11515 -0.03609 1.09542 -1.04386 -3.11423 -0.93637 2.17980 2.24295 -0.92406 -1.31789 2.82287 0.78418 1.78678 -0.35565 -2.39433 -1.56766 2.60575 0.54951 1.61135 -0.49843 -2.55467 -0.00007 3.08622 -3.11719 -0.03089 -0.01166 -3.13934 3.10530 -0.02238 -1.20681 0.84977 3.03245 0.93258 2.98917 -1.11134 2.95390 -1.27270 0.90997 3.13698 -1.09927 1.09616 -1.04261 1.00432 -3.08342 1.01942 3.06636 -1.02139 -0.00584 -3.13827 -3.08982 0.06094 -3.08036 0.02359 0.04611 -3.13312 3.11451 -0.00869 -0.03708 3.12291 -0.01583 3.10769 -3.12041 0.00311 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00004 0.00004 0.00002 0.00006 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00004 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 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 -0.00001 -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 0.00001 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 -0.00012 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00002 -0.00009 0.00005 0.00003 0.00002 -0.00001 0.00006 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00001 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-0.00007 0.00002 -0.00012 -0.00007 0.00002 0.00008 -0.00015 -0.00017 -0.00021 -0.00024 -0.00026 -0.00031 -0.00009 -0.00011 -0.00016 0.00023 0.00026 0.00024 0.00026 0.00029 0.00028 0.00035 0.00038 0.00037 -0.00005 0.00000 -0.00016 -0.00010 -0.00004 -0.00010 -0.00010 -0.00015 0.00014 0.00016 0.00008 0.00010 0.00002 0.00000 0.00007 0.00005 -0.00007 0.00001 0.00000 0.00000 0.00008 0.00003 -0.00004 0.00002 -0.00003 0.00009 0.00009 0.00008 0.00005 0.00003 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00006 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00007 0.00012 -0.00002 -0.00001 -0.00006 0.00006 0.00007 0.00005 -0.00011 -0.00005 -0.00001 -0.00004 -0.00001 0.00007 0.00004 -0.00002 -0.00007 0.00004 0.00000 0.00006 -0.00001 0.00005 -0.00011 0.00006 -0.00006 0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00004 0.00012 -0.00001 -0.00009 0.00004 -0.00002 0.00003 0.00003 0.00004 -0.00005 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0.00000 0.00018 -0.00021 -0.00004 -0.00012 -0.00014 0.00010 0.00008 -0.00006 -0.00001 -0.00012 -0.00021 -0.00016 -0.00027 0.00002 0.00007 -0.00004 0.00012 0.00017 0.00009 0.00005 0.00011 0.00002 0.00018 0.00023 0.00015 0.00013 0.00016 -0.00006 -0.00003 -0.00007 -0.00016 -0.00005 -0.00013 0.00010 0.00016 0.00006 0.00013 -0.00002 -0.00008 0.00006 0.00000 3.58909 3.59832 2.66603 2.79486 2.65848 2.76493 2.66536 2.76610 2.68389 2.77966 2.78589 2.69826 2.71971 2.89766 2.08837 2.09511 2.90830 2.08525 2.08081 2.69878 2.66185 2.66195 2.07935 2.08264 2.08026 2.07976 2.67217 2.06623 2.06596 2.08046 2.08312 2.09205 2.07821 2.09280 2.09348 2.09347 2.09259 2.07884 2.03334 2.05344 2.04196 2.09168 2.11398 2.07690 2.10967 2.12004 2.05322 1.99546 1.90307 1.91026 1.90870 1.87347 1.86869 1.89987 1.91587 1.92695 1.92594 1.92643 1.86882 2.04737 2.11996 2.11451 2.01426 2.16044 2.10839 2.02236 2.17136 2.08943 1.95103 1.83567 1.83097 1.95716 1.94696 1.93516 1.92251 1.83793 1.83894 1.96717 1.95528 1.93394 2.10487 2.10370 2.07402 2.09407 2.10983 2.07914 1.83360 1.92994 1.92469 1.92964 1.91850 1.92564 1.83188 1.94074 1.94629 1.91500 1.91510 1.91329 1.94598 1.94033 1.83509 1.91215 1.91453 1.91437 -2.13301 1.06388 3.08173 -1.11918 1.01534 -3.07562 0.05163 3.09919 1.02974 -1.11156 3.11519 -0.03608 1.09523 -1.04407 -3.11444 -0.93686 2.17953 2.24293 -0.92387 -1.31751 2.82337 0.78453 1.78670 -0.35561 -2.39444 -1.56837 2.60509 0.54881 1.61110 -0.49863 -2.55491 -0.00007 3.08640 -3.11740 -0.03093 -0.01178 -3.13948 3.10540 -0.02230 -1.20688 0.84976 3.03232 0.93237 2.98901 -1.11161 2.95392 -1.27263 0.90993 3.13710 -1.09910 1.09626 -1.04256 1.00443 -3.08340 1.01960 3.06659 -1.02124 -0.00571 -3.13811 -3.08989 0.06091 -3.08044 0.02343 0.04606 -3.13325 3.11461 -0.00852 -0.03702 3.12304 -0.01585 3.10761 -3.12035 0.00310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000011 0.003264 0.000706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.744350e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 13 14 10 17 11 18 12 19 7 8 9 10 11 13 20 21 14 22 23 12 15 16 24 25 26 27 16 28 29 30 31 32 33 34 35 36 37 38 1.8994 1.9042 1.4108 1.479 1.4068 1.4631 1.4105 1.4637 1.4203 1.4709 1.4742 1.4278 1.4392 1.5333 1.1051 1.1087 1.539 1.1035 1.1011 1.4282 1.4086 1.4086 1.1003 1.1021 1.1008 1.1006 1.4141 1.0934 1.0933 1.1009 1.1023 1.1071 1.0997 1.1075 1.1078 1.1078 1.1074 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 11 12 7 7 8 6 6 10 6 6 6 13 13 20 6 6 6 14 14 22 3 3 7 4 4 7 5 5 10 1 1 1 8 8 24 2 2 2 9 9 26 11 11 16 12 12 15 3 3 3 30 30 31 4 4 4 33 33 34 5 5 5 36 36 37 3 4 5 6 6 6 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 18 19 8 9 9 10 11 11 13 20 21 20 21 21 14 22 23 22 23 23 7 12 12 7 15 15 10 16 16 8 24 25 24 25 25 9 26 27 26 27 27 16 28 28 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 116.5085 117.6517 116.9978 119.8464 121.1204 118.9986 120.8729 121.4649 117.6469 114.337 109.0407 109.4526 109.3609 107.3386 107.0584 108.8655 109.7702 110.406 110.3462 110.37 107.0738 117.3008 121.4712 121.1499 115.4121 123.7839 120.7988 115.8745 124.4106 119.7126 111.7902 105.1673 104.9043 112.1449 111.5482 110.8792 110.1495 105.3009 105.3641 112.7173 112.0274 110.8072 120.5992 120.5321 118.8344 119.9844 120.8834 119.1239 105.0574 110.5809 110.2782 110.5563 109.9216 110.3304 104.9601 111.1966 111.5132 109.723 109.7272 109.6215 111.4985 111.1745 105.1457 109.555 109.693 109.6829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 10 10 10 18 18 11 11 11 19 19 12 12 12 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 11 11 6 6 10 10 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 3 3 7 7 4 4 7 7 5 5 10 10 11 11 28 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 10 10 17 17 17 11 11 18 18 18 12 12 19 19 19 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 7 12 30 31 32 7 15 33 34 35 10 16 36 37 38 10 11 10 11 13 20 21 13 20 21 14 22 23 14 22 23 3 12 3 12 4 15 4 15 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 5 16 5 16 16 28 16 28 15 29 15 29 12 29 12 -122.2837 60.8951 176.6123 -64.0854 58.2163 -176.1872 2.9893 177.5378 58.9644 -63.7198 178.485 -2.0678 62.763 -59.809 -178.4324 -53.6499 124.8936 128.5116 -52.9449 -75.5093 161.7385 44.9304 102.3751 -20.3771 -137.1852 -89.8202 149.2983 31.4846 92.3233 -28.5582 -146.3719 -0.0043 176.8277 -178.6018 -1.7699 -0.668 -179.8712 177.9208 -1.2824 -69.1453 48.6885 173.7463 53.433 171.2668 -63.6754 169.246 -72.9202 52.1377 179.7355 -62.9838 62.8056 -59.7372 57.5436 -176.6671 58.4087 175.6894 -58.5212 -0.3346 -179.8095 -177.0337 3.4914 -176.4919 1.3516 2.6422 -179.5143 178.4483 -0.4976 -2.1244 178.9297 -0.9068 178.0577 -178.7864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 289.04999999999984 AuxInfo=1/0/N:18,19,17,15,16,13,14,8,9,11,12,7,10,1,2,6,4,5,3/E:(6,7)(8,9)(14,15)/CRV:4.3,5.3,10.3,11.3,12.3,13.3/rA:38ClClOOONC3CCC3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s3s7;s4s7;s5s10;s1s8;s2s9;s11;s12s15;s3;s4;s5;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.295246 0.000000 5.820513 5.907785 0.000000 3.790767 4.539552 4.673328 0.000000 7.922215 7.558145 2.833681 5.546629 0.000000 3.483329 4.033076 2.610124 2.840672 4.803728 0.000000 4.408509 4.661366 2.329756 2.350706 3.685976 1.446289 0.000000 2.729976 5.161055 3.161404 3.447802 5.493147 1.489380 2.444216 0.000000 3.235689 2.696844 3.934975 2.786620 5.957121 1.495327 2.478385 2.497592 0.000000 5.624050 5.600021 1.367867 3.644232 2.377342 2.430514 1.415127 3.243106 3.645713 0.000000 4.637567 4.890024 3.632891 1.380982 4.173481 2.559047 1.424517 3.391492 3.044558 2.428697 0.000000 6.762681 6.507979 2.495508 4.162917 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-0.00861 0.25833 1.17436 0.81415 0.73198 0.61602 0.94107 0.89061 0.78953 0.25230 0.11745 0.09747 1.17434 0.81417 0.73038 0.64270 0.84179 0.96721 0.81952 0.13369 0.18297 -0.00163 1.17434 0.81377 0.76720 0.33421 0.95668 0.77668 0.83357 0.04475 0.02646 0.19282 1.17437 0.81379 0.77067 0.29665 0.80840 0.90289 0.85498 -0.06520 -0.08537 0.19814 1.17432 0.81393 0.76498 0.29467 0.78915 0.90921 0.87997 -0.07255 -0.00520 0.21507 1.17437 0.81407 0.73006 0.78303 0.72269 0.95140 0.95680 0.05933 0.18398 0.24210 1.17439 0.81404 0.73095 0.79032 0.81842 0.96763 0.83571 0.12749 0.29156 0.10024 1.17422 0.81406 0.73833 0.54483 0.90372 0.93049 0.83842 0.02696 0.15543 0.27560 1.17426 0.81404 0.74238 0.54110 0.93716 0.90044 0.82274 0.11743 0.03655 0.26580 1.17434 0.81416 0.75447 0.67293 0.79934 0.86403 0.97891 0.09473 0.14661 0.20311 1.17433 0.81426 0.75090 0.68473 0.97752 0.73174 0.94085 0.22271 0.07250 0.17008 1.17433 0.81427 0.75134 0.67875 0.77907 0.95035 0.91939 0.11116 0.19180 0.16433 0.50818 0.24090 0.50763 0.24746 0.50859 0.25321 0.50328 0.23063 0.50146 0.18255 0.51114 0.22884 0.50781 0.21909 0.51086 0.21972 0.51867 0.24072 0.51759 0.24420 0.51833 0.26124 0.51398 0.24650 0.51704 0.25886 0.51323 0.23745 0.51787 0.26066 0.51602 0.25455 0.51614 0.25704 0.51837 0.25834 0.51502 0.24601 -6.3775 -2.3342 -0.4047 6.8033 -127.5145 -114.1798 -131.9042 -4.1745 -6.3009 -4.8164 -2.9816 10.3530 -7.3714 -4.1745 -6.3009 -4.8164 -313.4076 -44.1418 -12.5398 -54.2241 -6.5744 22.7513 -82.9690 -7.4821 12.6544 -10.0998 -5035.8319 -1573.0346 -1857.1163 109.4105 31.6358 60.0683 -48.1948 3.5743 -36.1772 -1099.1774 -1310.2834 -598.4397 -56.6842 25.9586 19.6602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.04999999999984 AuxInfo=1/0/N:18,19,17,15,16,13,14,8,9,11,12,7,10,1,2,6,4,5,3/E:(6,7)(8,9)(14,15)/CRV:4.3,5.3,10.3,11.3,12.3,13.3/rA:38ClClOOONC3CCC3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s3s7;s4s7;s5s10;s1s8;s2s9;s11;s12s15;s3;s4;s5;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.993829 0.000000 5.607639 5.923704 0.000000 4.070401 5.180132 4.829321 0.000000 7.548491 7.946365 2.781029 5.644124 0.000000 3.363775 4.155283 2.803920 2.784904 4.880133 0.000000 4.292046 4.994190 2.424213 2.405794 3.733920 1.420320 0.000000 2.849710 5.013401 2.902103 3.931078 5.297099 1.470856 2.502021 0.000000 3.634572 2.830796 3.998988 2.904751 6.046004 1.474161 2.520863 2.537495 0.000000 5.368097 5.846310 1.410798 3.707495 2.405681 2.477333 1.427811 3.098263 3.676559 0.000000 4.638173 5.491691 3.730264 1.406760 4.242594 2.494497 1.439187 3.654709 3.136500 2.452943 0.000000 6.467221 6.968234 2.476655 4.239346 1.410478 3.786659 2.487559 4.442798 4.902900 1.428172 2.835139 0.000000 1.899363 6.155596 3.983850 4.037800 5.943833 2.524548 3.240684 1.533326 3.510563 3.934319 3.988233 5.047128 0.000000 4.976463 1.904159 4.038500 4.167756 6.200807 2.451319 3.303037 3.337106 1.539028 4.037853 4.122281 5.263319 4.648282 0.000000 5.887157 6.623955 4.234053 2.483316 3.766422 3.779377 2.476166 4.842578 4.480566 2.823628 1.408597 2.444342 5.103604 5.284087 0.000000 6.692283 7.291636 3.753019 3.763137 2.493869 4.286004 2.865914 5.163297 5.216993 2.453213 2.451835 1.408650 5.551189 5.775012 1.414054 0.000000 6.927244 6.106329 1.478968 5.890592 2.940964 3.909947 3.547543 4.135840 4.802076 2.457694 4.754453 3.098352 5.374969 4.369931 5.087251 4.410918 0.000000 5.003204 6.205705 6.144791 1.463132 6.519967 4.246477 3.746977 5.334114 4.246970 4.906229 2.455647 5.125207 5.225561 5.463277 2.872512 4.283748 7.170585 0.000000 8.739566 9.183213 4.244431 6.518290 1.463735 6.195563 4.936129 6.670548 7.321920 3.739415 5.129531 2.450798 7.180389 7.512787 4.287794 2.874862 4.284761 7.150396 0.000000 2.965010 4.599094 3.588365 4.632132 6.192682 2.108395 3.390575 1.105130 2.590524 3.996956 4.534331 5.396788 2.167010 3.124798 5.794795 6.155627 4.586093 6.034688 7.607990 0.000000 3.807451 5.648103 2.141147 4.613874 4.635111 2.116313 2.697019 1.108696 3.355517 2.735655 4.016987 4.035363 2.143258 3.837849 4.990553 5.000452 3.380152 6.013114 6.040429 1.780272 0.000000 2.997421 3.008517 4.752973 3.435789 6.957842 2.119272 3.375244 2.634878 1.103490 4.556049 3.935049 5.827148 3.339708 2.183408 5.331779 6.139680 5.633766 4.672549 8.257959 2.371807 3.632081 0.000000 4.022547 2.995848 4.602450 2.211878 6.235405 2.125455 2.668822 3.397314 1.101120 3.962477 2.748888 4.968999 4.123560 2.181932 4.032614 4.986457 5.389593 3.384093 7.378360 3.614395 4.212249 1.773036 0.000000 2.431450 6.689236 3.969571 3.618542 5.441052 2.748737 2.971389 2.198592 3.894184 3.620769 3.453330 4.494349 1.100341 5.127913 4.386786 4.832556 5.437721 4.667100 6.546507 3.095671 2.591676 3.928418 4.281095 0.000000 2.428784 6.946519 4.436602 5.129018 6.435235 3.471473 4.182500 2.192491 4.451995 4.641755 5.014851 5.722502 1.102093 5.441429 6.047073 6.351772 5.780221 6.280994 7.667170 2.549618 2.446486 4.186039 5.159701 1.813767 0.000000 5.074494 2.438018 3.925133 4.996019 6.386120 2.765456 3.782262 3.174990 2.211101 4.294184 4.844876 5.617736 4.593077 1.100825 6.009424 6.343299 4.165206 6.365127 7.776234 2.701087 3.523674 2.546806 3.114082 5.239188 5.199841 0.000000 5.742971 2.438768 3.717872 4.218804 5.552907 2.753801 3.133974 3.828998 2.202362 3.622804 3.904653 4.680939 5.187921 1.100574 4.850442 5.190703 3.804899 5.459185 6.795073 3.848325 4.113878 3.110207 2.541487 5.497203 6.012812 1.812130 0.000000 6.429866 7.216886 5.327429 2.755829 4.652152 4.669067 3.469720 5.760044 5.197742 3.916951 2.178205 3.426517 5.874209 6.068045 1.093411 2.164819 6.150585 2.547250 4.924698 6.692411 5.998827 5.985718 4.569661 5.095310 6.837312 6.881790 5.650477 0.000000 7.684782 8.263982 4.652605 4.645236 2.776084 5.379010 3.958990 6.227214 6.283889 3.451972 3.433526 2.181852 6.545621 6.803341 2.167851 1.093261 5.154651 4.915440 2.560607 7.232600 6.012128 7.212348 5.992664 5.758075 7.304436 7.384895 6.154045 2.473477 0.000000 7.156909 6.407216 2.060435 6.686033 3.806568 4.398183 4.320205 4.308196 5.256096 3.337389 5.636649 4.086074 5.568318 4.715288 6.084834 5.438162 1.100933 8.031332 5.117365 4.566240 3.441142 5.945518 5.999254 5.791758 5.793160 4.252021 4.314578 7.163911 6.185465 0.000000 7.729322 7.028865 2.132779 6.376754 2.276399 4.730363 4.089951 5.008239 5.690173 2.784040 5.108899 2.888119 6.106840 5.326416 5.142205 4.200132 1.102349 7.539364 3.439595 5.574239 4.206922 6.577042 6.157102 6.008548 6.499039 5.218607 4.649910 6.157287 4.743270 1.810937 0.000000 7.061637 5.304254 2.132571 5.691255 3.527560 3.830027 3.540263 4.351756 4.409278 2.739143 4.657262 3.430846 5.721656 3.720520 5.054552 4.547682 1.107065 6.953828 4.793160 4.684834 3.829777 5.316745 4.920052 5.840702 6.260315 3.627065 2.987866 6.068149 5.317986 1.807823 1.813494 0.000000 4.810051 6.159134 6.869307 2.044731 7.512141 4.640776 4.448228 5.641722 4.388614 5.731077 3.329634 6.107217 5.430054 5.670571 3.944158 5.351264 7.925111 1.099738 8.209592 6.199366 6.463235 4.581684 3.492472 5.002527 6.465614 6.570234 5.839413 3.641249 6.011994 8.718388 8.392484 7.667386 0.000000 5.207626 7.198863 6.368413 2.130494 6.453213 4.737094 4.085265 5.649929 5.015649 5.087417 2.761267 5.117526 5.311585 6.293622 2.845890 4.164379 7.483919 1.107471 6.947373 6.465760 6.237003 5.413813 4.283007 4.565714 6.290886 7.119484 6.271624 2.356770 4.662434 8.351348 7.753138 7.412446 1.804980 0.000000 6.003151 6.280997 6.472404 2.134682 6.584351 4.799064 4.150353 6.041120 4.685881 5.176248 2.799914 5.224187 6.128327 5.677113 2.876331 4.241814 7.321746 1.107832 7.092784 6.726515 6.648935 5.256459 3.717932 5.584509 7.202991 6.664578 5.497457 2.335648 4.739483 8.257498 7.609851 6.992561 1.805322 1.810464 0.000000 9.222385 9.117032 4.775980 6.562971 2.135029 6.507956 5.192763 7.188921 7.473129 4.120778 5.209320 2.785030 7.785831 7.582823 4.227450 2.867831 4.664798 7.077520 1.107831 8.099652 6.658934 8.476136 7.404643 7.157282 8.380301 7.956859 6.760642 4.730560 2.347032 5.593494 3.824339 4.939190 8.157399 6.945611 6.848878 0.000000 8.636534 9.704990 4.742881 6.466255 2.130666 6.428573 5.129958 6.845238 7.620393 4.086273 5.138712 2.758736 7.121237 8.015927 4.184509 2.849728 5.067311 6.958078 1.107365 7.858189 6.273537 8.495636 7.620643 6.356283 7.586682 8.320486 7.385434 4.688440 2.360753 5.881028 4.330560 5.628715 8.020533 6.589017 6.968896 1.809635 0.000000 9.474363 9.862677 4.656792 7.514317 2.047952 6.925193 5.762570 7.260010 8.085383 4.453149 6.114253 3.330782 7.811607 8.162169 5.356905 3.948784 4.476680 8.212213 1.100076 8.144667 6.504358 9.005214 8.239745 7.241618 8.185343 8.309850 7.436653 6.022245 3.654014 5.143284 3.489891 5.093125 9.259514 8.012999 8.173685 1.805218 1.804724 0.000000 0.3254057 0.1948488 0.1766422 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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 63289 LenC2= 11344 LenP2D= 35336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.96D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1705.80988810489 -1705.88268714998 -0.072799045088 -1706.02412948553 -0.141442335546 -1706.03418523349 -0.010055747965 -1706.04906936552 -0.014884132033 -1706.05028832776 -0.001218962232 -1706.05036140819 -0.000073080431 -1706.05037536082 -0.000013952633 -1706.05043069834 -0.000055337517 -1706.05043114459 -0.000000446255 -1706.05043135842 -0.000000213826 -1706.05043218783 -0.000000829416 -1706.05043221920 -0.000000031369 -1706.05043222032 -0.000000001119 -1706.05043222040 -0.000000000083 -1706.05043222042 -0.000000000016 -1706.05043222040 0.000000000018 -1706.05043222 17 1.700629923087e+03 -7.669114516707e+03 2.439280005347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.50909604e+00 -9.18328219e-01 -1.59231753e-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 35 36 37 38 17 17 8 8 8 7 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 0.038137095 -0.005294418 0.002448321 0.025437190 -0.004113273 0.025017742 0.002567879 0.003962796 -0.002181063 0.008712956 -0.006329858 -0.001504402 -0.009146807 -0.002338474 0.000794548 0.011484048 -0.021993112 -0.004528916 -0.005199057 0.006336621 0.002728834 -0.012175085 0.020807635 -0.000536169 0.002634644 0.004974948 -0.002573472 0.005884983 -0.015936361 0.000002132 0.002063107 0.011767258 -0.001708210 0.007646832 0.009009966 -0.005691325 -0.029377989 -0.009404135 -0.009316992 -0.021755521 0.006820365 -0.014108614 -0.001706553 -0.006085758 0.003058360 -0.002954965 -0.006347433 0.003871135 0.004308421 0.016667315 -0.008277196 0.012907440 0.004642176 -0.005035966 -0.002703319 0.011152693 -0.007276718 -0.001789696 -0.005888840 -0.001959236 0.004425168 -0.002848947 0.004436686 -0.007158438 0.000081420 0.002508374 -0.002673219 0.008624041 0.001894839 0.001597498 0.007771266 -0.002301014 0.000492869 0.002515338 0.000428847 0.001287719 -0.003608357 -0.002153751 0.001920715 0.000224408 -0.001858108 0.000669086 -0.005324319 0.001125368 -0.003453012 -0.001189031 0.000843894 -0.004313094 0.006751389 -0.000130394 -0.003641258 0.004800090 -0.000287920 -0.004188587 0.003967148 0.002566241 0.000324342 -0.008065188 0.002893244 -0.003466548 -0.008506917 -0.001776755 -0.002377058 -0.003734642 0.007389857 -0.000732645 -0.003657447 0.008328614 -0.006050364 -0.007343804 -0.000546935 -0.007638778 -0.002866559 0.003416122 0.038137095 0.008680061 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1706.08195054075 -1706.08196138399 -0.000010843243 -1706.08196133256 0.000000051430 -1706.08196143307 -0.000000100510 -1706.08196144762 -0.000000014551 -1706.08196144975 -0.000000002124 -1706.08196144983 -0.000000000082 -1706.08196144980 0.000000000026 -1706.08196145 8 1.699691459175e+03 -7.582614630145e+03 2.396569428203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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 V -100.672140 -100.670039 -18.797848 -18.792703 -18.781357 -14.006681 -9.964485 -9.962526 -9.960059 -9.957304 -9.951557 -9.945789 -9.945328 -9.940316 -9.939020 -9.930373 -9.921171 -9.910601 -9.909511 -9.150829 -9.148652 -6.976354 -6.974085 -6.963217 -6.962824 -6.961010 -6.960790 -0.975863 -0.969033 -0.950686 -0.854432 -0.773762 -0.755728 -0.746325 -0.694158 -0.689221 -0.673658 -0.656868 -0.636822 -0.619589 -0.613912 -0.568583 -0.559748 -0.531995 -0.520535 -0.483525 -0.466795 -0.461661 -0.445248 -0.441618 -0.431706 -0.420140 -0.413425 -0.407381 -0.402094 -0.397555 -0.394426 -0.386280 -0.380310 -0.372479 -0.368408 -0.360380 -0.359076 -0.348812 -0.340075 -0.331824 -0.323741 -0.313199 -0.305077 -0.296530 -0.284208 -0.277611 -0.248251 -0.246111 -0.241348 -0.237854 -0.236893 -0.236594 -0.219579 -0.180386 -0.162512 -0.039618 -0.021160 -0.014984 -0.011559 0.022757 0.039323 0.057149 0.079731 0.085283 0.090405 0.095572 0.098897 0.107476 0.112987 0.117406 0.131271 0.138883 0.142727 0.146120 0.154788 0.156010 0.160782 0.164102 0.166006 0.167218 0.170065 0.174844 0.180300 0.185186 0.193644 0.196959 0.204637 0.209039 0.215405 0.222772 0.226759 0.238115 0.243724 0.251673 0.257504 0.265878 0.274503 0.276720 0.286053 0.293135 0.295494 0.306212 0.308975 0.315008 0.318824 0.330251 0.340442 0.346775 0.352212 0.356977 0.365787 0.373077 0.383630 0.388256 0.397306 0.402469 0.414960 0.417931 0.428094 0.438006 0.438468 0.451507 0.474237 0.479258 0.498586 0.509166 0.514150 0.531427 0.556939 0.575343 0.586902 0.616085 0.620290 0.631277 0.636863 0.657381 0.665132 0.703410 0.711525 0.724277 0.733274 0.748368 0.766272 0.769232 0.781324 0.791520 0.801386 0.812288 0.837316 0.850701 0.862137 0.866506 0.886274 0.900495 0.905560 0.913491 0.937083 0.948761 0.971957 0.983680 1.005070 1.017898 1.026647 1.030144 1.044047 1.062543 1.069886 1.074318 1.088339 1.091525 1.108563 1.124790 1.129142 1.146009 1.155034 1.165626 1.169267 1.180646 1.196001 1.220564 1.237862 1.243763 1.306868 1.316136 1.350257 1.413798 1.439147 1.555134 1.738562 1.772358 1.842471 5.920523 5.922499 5.923325 5.933157 5.937511 5.953227 8.665191 8.693057 22.280586 22.494512 22.505941 22.511332 22.518879 22.531649 22.580791 22.594157 22.620496 22.645480 22.676471 22.717744 22.792063 31.575016 41.542721 41.561039 41.585035 217.537371 217.568063 137.017163 137.017171 29.116557 29.116263 29.117373 22.047995 15.955572 15.955620 15.955110 15.958293 15.958202 15.955464 15.957880 15.957749 15.958582 15.958018 15.957869 15.954357 15.954112 21.398285 21.398420 20.480005 20.480239 20.497010 20.497658 20.497267 20.497544 2.479232 2.525992 2.573556 1.827454 1.643660 2.283852 2.459628 1.796664 1.755450 2.069426 1.666699 1.842575 1.732369 1.807614 1.612563 1.674367 1.672698 1.596189 1.470091 1.775964 1.353347 1.387401 1.188806 1.470679 1.177434 1.172839 1.137407 1.319773 1.270383 1.370975 1.378382 1.380523 1.266236 1.379726 1.378653 1.432934 1.367536 1.361066 1.813444 1.460668 1.539727 1.527282 1.962153 2.036492 2.101761 1.834389 2.116910 2.306191 2.290121 2.282597 2.169989 1.983944 1.903657 1.840483 1.654345 1.910359 2.406950 2.324674 2.042560 1.937694 1.885451 1.231895 1.255487 1.519012 1.415164 1.400474 1.551789 1.188724 1.290338 1.433488 1.325278 1.555536 1.413869 1.485408 1.295369 1.196551 1.596498 1.268061 1.609510 1.740537 1.339659 1.357376 1.289686 1.486271 1.501798 1.651541 1.434148 1.316851 1.401194 1.433328 1.708017 1.477218 1.325002 1.789151 1.520254 1.532939 1.283298 1.739818 1.849843 1.580771 1.601414 2.114037 1.752211 1.794358 1.717249 1.454166 1.994795 1.809870 1.933720 2.117475 1.599031 1.997113 1.900539 2.272566 2.086059 2.369026 2.101577 1.742140 2.058764 2.496822 2.292086 1.955478 2.053569 1.925136 1.843602 1.881411 2.179345 2.434565 1.957663 3.239468 2.632849 2.422567 2.399396 2.617148 2.739582 1.972753 2.755952 2.923732 3.106658 3.204008 2.989304 2.948639 2.623268 2.729425 2.697693 2.764657 2.693116 2.759449 2.956386 2.899394 2.904105 2.779055 2.854154 2.878754 2.879974 2.841406 2.996161 2.929196 2.958316 3.012607 3.091652 2.649792 2.562264 2.594919 2.718342 2.826575 2.697789 2.707063 2.767859 2.690260 2.680069 2.835903 2.812315 2.842576 2.887416 2.889727 2.753767 2.885102 2.865860 2.774148 2.779067 2.933765 2.964236 3.208909 2.894075 3.008710 4.281281 5.382023 5.468370 5.474918 16.522327 16.521682 16.530328 16.558797 16.554521 16.537531 34.756344 34.767089 57.409181 57.403518 57.402928 57.397208 57.390387 57.394178 57.406092 57.403624 57.388360 57.385922 57.397713 57.397964 57.383958 80.069400 105.843670 105.840849 105.839394 561.697053 561.729273 1.699691459175D+03 PT9289.100S 2017-12-16T14:22:18.000+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 35 36 37 38 Cl Cl O O O N 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 -0.036182 -0.042591 -0.230289 -0.305065 -0.301714 -0.151873 0.079874 -0.424945 -0.305131 0.079526 0.330692 0.236456 -0.617821 -0.650735 -0.402066 -0.351899 -0.502637 -0.539611 -0.534813 0.250920 0.244914 0.238205 0.266092 0.315984 0.260025 0.273101 0.269420 0.240609 0.238203 0.220431 0.239517 0.224106 0.249328 0.221466 0.229429 0.226815 0.223289 0.238966 0.00000 -14.00668 -9.96448 -9.96253 -9.96006 -9.95730 -9.95156 -9.94579 -9.94533 -9.94032 -9.93902 -9.93037 -9.92117 -9.91060 -9.90951 -9.15083 -9.14865 -6.97635 -6.97408 -6.96322 -6.96282 -6.96101 -6.96079 -0.97586 -0.96903 -0.95069 -0.85443 -0.77376 -0.75573 -0.74633 -0.69416 -0.68922 -0.67366 -0.65687 -0.63682 -0.61959 -0.61391 -0.56858 -0.55975 -0.53199 -0.52053 -0.48353 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3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74382 1.22405 0.97382 1.01259 1.07924 0.92838 1.78595 1.79920 1.80237 0.22911 0.22825 0.22779 0.70427 0.87096 0.91335 0.65269 0.92660 0.98105 0.74382 1.22405 0.97388 1.01246 1.07842 0.92995 1.79160 1.80248 1.79343 0.22875 0.22798 0.22862 0.77534 0.91273 0.79827 0.76564 0.99413 0.80941 1.13230 0.85945 0.93747 0.91483 1.30611 0.96022 1.16699 0.44251 0.17987 0.41253 1.13232 0.85936 0.94302 0.90861 1.10721 1.03082 1.29355 0.32779 0.20743 0.46042 1.13232 0.85937 0.94259 0.90666 0.94891 1.17982 1.30214 0.14796 0.38877 0.47150 1.15904 0.83128 0.79534 0.74624 0.96746 1.18217 0.94930 0.09194 0.35650 0.12578 1.17431 0.81396 0.75016 0.39045 0.85365 0.88646 0.84935 -0.10594 -0.04358 0.21487 1.17431 0.81423 0.73273 0.63009 0.97303 0.88115 0.78759 0.22603 0.11592 0.05457 1.17433 0.81419 0.73525 0.62829 0.85628 0.91460 0.86558 0.13917 0.10500 0.12888 1.17436 0.81384 0.75828 0.37532 0.93573 0.76656 0.84696 0.03199 0.01774 0.19086 1.17441 0.81387 0.76906 0.33486 0.80410 0.87944 0.85860 0.00695 -0.04349 0.17502 1.17439 0.81392 0.76791 0.31934 0.79778 0.89529 0.85745 -0.07813 0.01489 0.18501 1.17452 0.81405 0.73889 0.76222 0.72920 0.90584 0.93494 0.12752 0.18099 0.17125 1.17456 0.81400 0.74171 0.75696 0.80624 0.93719 0.81590 0.17571 0.17664 0.16396 1.17428 0.81408 0.74153 0.55082 0.89864 0.92156 0.82515 0.02226 0.15462 0.26784 1.17428 0.81409 0.74107 0.55186 0.93198 0.89031 0.82286 0.12199 0.06480 0.25364 1.17438 0.81430 0.74828 0.68949 0.93779 0.80834 0.87753 0.17736 0.12695 0.16070 1.17435 0.81429 0.74817 0.68753 0.98092 0.71042 0.94353 0.23461 0.06734 0.17348 1.17435 0.81430 0.74811 0.68714 0.74782 0.92432 0.96182 0.09894 0.19011 0.18826 0.51325 0.25717 0.50339 0.21176 0.51212 0.24329 0.50918 0.21290 0.50958 0.21911 0.51015 0.23402 0.51209 0.22936 0.51173 0.22849 0.51534 0.24641 0.51529 0.24425 0.51444 0.25845 0.50873 0.23066 0.51307 0.27600 0.51249 0.23771 0.51151 0.26731 0.51196 0.27096 0.51183 0.26910 0.51154 0.26396 0.51308 0.24390 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 35 36 37 38 Cl Cl O O O N 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 -0.083496 -0.090956 -0.312286 -0.270526 -0.280030 -0.205051 0.216304 -0.389630 -0.361570 0.088355 0.227188 0.252153 -0.539408 -0.562862 -0.370792 -0.366893 -0.515103 -0.534653 -0.535168 0.229584 0.284847 0.244593 0.277915 0.271311 0.255833 0.258548 0.259780 0.238246 0.240454 0.227114 0.260612 0.210932 0.249801 0.221180 0.217079 0.219070 0.224497 0.243027 0.00000 -2.40240220e+00 -6.54586422e-01 1.14116707e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1063 -1.6638 0.0290 6.3290 -128.6226 -112.0200 -134.3082 -0.8807 -5.0823 -9.6470 -3.6390 12.9636 -9.3246 -0.8807 -5.0823 -9.6470 -311.1641 -52.6719 17.1822 -57.0888 -31.8640 16.5969 -78.8347 -13.7160 23.0046 -34.0835 -4694.9350 -1986.9561 -1942.3003 -154.9793 -1.6801 -229.3238 -205.5840 -21.7557 -188.7624 -1197.1288 -1325.5781 -716.3150 -139.0958 -28.4662 -58.7354 0 -1706.0819614 7.674E-9 1.994E-5 -2.7054906,9.638128,-6.9326374,-0.6547427,-3.7785976,-7.1723229 C01[X(C13H19Cl2N1O3)] -2.4024022 -0.6545864 0.0114117 @ -0.000015320 0.000011946 0.000006306 -0.000000511 0.000002010 0.000004146 -0.000038041 -0.000005223 -0.000003635 0.000017141 -0.000015263 -0.000014468 0.000018485 -0.000015457 -0.000013104 -0.000055821 -0.000009046 0.000035120 0.000122974 0.000029223 -0.000035963 0.000001604 0.000023829 -0.000029309 0.000036870 -0.000007707 0.000023633 -0.000065990 0.000003365 0.000012092 -0.000058882 -0.000006405 0.000024082 0.000017524 0.000011362 -0.000003171 0.000041841 -0.000027610 -0.000017330 -0.000015445 0.000007484 -0.000003990 0.000020592 0.000000607 -0.000000038 -0.000015113 0.000009009 0.000003590 -0.000007469 0.000015292 -0.000001390 -0.000011662 -0.000000036 0.000023786 -0.000011494 -0.000024493 -0.000000181 0.000000592 -0.000007299 -0.000001155 0.000005478 -0.000010428 0.000005655 -0.000016148 -0.000001447 0.000009023 0.000002965 0.000000486 0.000001506 -0.000010344 0.000004571 0.000005244 0.000003703 -0.000016893 0.000001794 -0.000003602 -0.000001322 -0.000007363 0.000000389 0.000005411 -0.000006956 -0.000003543 0.000004465 0.000002274 -0.000004414 0.000001754 -0.000002893 0.000009281 -0.000001591 -0.000004837 0.000009450 -0.000001695 -0.000009565 0.000001643 -0.000004308 -0.000005584 0.000000935 0.000001649 0.000010203 0.000008421 0.000003149 0.000007662 0.000001161 0.000005746 0.000001803 0.000003818 0.000005273 -0.000010134 0.000004436 0.000007841 -0.000000267 0.000004495 0.000001753 -0.000006590 289.04999999999984 AuxInfo=1/0/N:18,19,17,15,16,13,14,8,9,11,12,7,10,1,2,6,4,5,3/E:(6,7)(8,9)(14,15)/CRV:4.3,5.3,10.3,11.3,12.3,13.3/rA:38ClClOOONC3CCC3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s3s7;s4s7;s5s10;s1s8;s2s9;s11;s12s15;s3;s4;s5;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000236133 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H19Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.04999999999984 0 1 AuxInfo=1/0/N:18,19,17,15,16,13,14,8,9,11,12,7,10,1,2,6,4,5,3/E:(6,7)(8,9)(14,15)/CRV:4.3,5.3,10.3,11.3,12.3,13.3/rA:38ClClOOONC3CCC3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s3s7;s4s7;s5s10;s1s8;s2s9;s11;s12s15;s3;s4;s5;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29356.inp" -scrdir="/scratch/" chk=000236133-Freq.chk nprocshared=4 mem=3GB #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 000236133 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 35 35 16 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /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| 0.000260 0.000061 0.060023 0.015942 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.576825e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1780.2717211136 244 556 244 81 81 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 38 38 38 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 0 0 0 0 289.04999999999984 AuxInfo=1/0/N:18,19,17,15,16,13,14,8,9,11,12,7,10,1,2,6,4,5,3/E:(6,7)(8,9)(14,15)/CRV:4.3,5.3,10.3,11.3,12.3,13.3/rA:38ClClOOONC3CCC3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s3s7;s4s7;s5s10;s1s8;s2s9;s11;s12s15;s3;s4;s5;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.993829 0.000000 5.607640 5.923705 0.000000 4.070401 5.180132 4.829322 0.000000 7.548492 7.946365 2.781030 5.644124 0.000000 3.363775 4.155283 2.803921 2.784903 4.880134 0.000000 4.292046 4.994192 2.424214 2.405794 3.733919 1.420320 0.000000 2.849710 5.013400 2.902103 3.931078 5.297100 1.470857 2.502021 0.000000 3.634572 2.830797 3.998988 2.904750 6.046004 1.474161 2.520863 2.537494 0.000000 5.368098 5.846310 1.410798 3.707495 2.405682 2.477333 1.427811 3.098263 3.676559 0.000000 4.638174 5.491691 3.730264 1.406761 4.242593 2.494496 1.439187 3.654709 3.136500 2.452942 0.000000 6.467221 6.968235 2.476656 4.239347 1.410478 3.786660 2.487559 4.442798 4.902900 1.428172 2.835139 0.000000 1.899363 6.155596 3.983851 4.037800 5.943834 2.524549 3.240684 1.533327 3.510562 3.934320 3.988234 5.047129 0.000000 4.976463 1.904160 4.038501 4.167756 6.200808 2.451319 3.303038 3.337106 1.539028 4.037852 4.122281 5.263320 4.648283 0.000000 5.887157 6.623956 4.234053 2.483317 3.766422 3.779377 2.476166 4.842578 4.480566 2.823628 1.408597 2.444342 5.103604 5.284087 0.000000 6.692283 7.291636 3.753019 3.763137 2.493868 4.286004 2.865913 5.163297 5.216992 2.453213 2.451835 1.408649 5.551189 5.775012 1.414054 0.000000 6.927245 6.106329 1.478968 5.890592 2.940964 3.909948 3.547543 4.135841 4.802076 2.457693 4.754453 3.098352 5.374970 4.369932 5.087250 4.410918 0.000000 5.003204 6.205705 6.144791 1.463132 6.519967 4.246476 3.746977 5.334114 4.246970 4.906229 2.455647 5.125207 5.225561 5.463277 2.872512 4.283748 7.170585 0.000000 8.739566 9.183214 4.244431 6.518291 1.463735 6.195563 4.936129 6.670549 7.321920 3.739415 5.129531 2.450798 7.180389 7.512787 4.287794 2.874862 4.284761 7.150397 0.000000 2.965010 4.599095 3.588365 4.632132 6.192683 2.108396 3.390575 1.105130 2.590524 3.996956 4.534332 5.396788 2.167009 3.124799 5.794795 6.155627 4.586093 6.034688 7.607990 0.000000 3.807451 5.648104 2.141147 4.613873 4.635111 2.116314 2.697019 1.108696 3.355517 2.735655 4.016986 4.035363 2.143258 3.837850 4.990552 5.000451 3.380153 6.013114 6.040429 1.780272 0.000000 2.997421 3.008518 4.752973 3.435789 6.957842 2.119271 3.375244 2.634877 1.103490 4.556048 3.935049 5.827148 3.339707 2.183408 5.331779 6.139680 5.633765 4.672549 8.257959 2.371807 3.632080 0.000000 4.022548 2.995848 4.602451 2.211878 6.235405 2.125455 2.668823 3.397314 1.101120 3.962477 2.748889 4.969000 4.123560 2.181932 4.032614 4.986457 5.389594 3.384093 7.378360 3.614396 4.212249 1.773036 0.000000 2.431451 6.689236 3.969570 3.618542 5.441052 2.748737 2.971388 2.198592 3.894183 3.620768 3.453330 4.494348 1.100341 5.127913 4.386786 4.832556 5.437721 4.667100 6.546507 3.095670 2.591675 3.928418 4.281095 0.000000 2.428785 6.946520 4.436602 5.129018 6.435236 3.471474 4.182500 2.192492 4.451995 4.641755 5.014851 5.722502 1.102093 5.441430 6.047073 6.351772 5.780221 6.280995 7.667170 2.549618 2.446486 4.186039 5.159702 1.813768 0.000000 5.074494 2.438018 3.925133 4.996019 6.386121 2.765456 3.782263 3.174990 2.211101 4.294184 4.844876 5.617736 4.593077 1.100825 6.009424 6.343299 4.165206 6.365127 7.776235 2.701087 3.523674 2.546806 3.114082 5.239187 5.199841 0.000000 5.742971 2.438768 3.717873 4.218803 5.552908 2.753801 3.133974 3.828998 2.202362 3.622803 3.904653 4.680940 5.187921 1.100574 4.850442 5.190703 3.804900 5.459185 6.795073 3.848326 4.113878 3.110207 2.541487 5.497203 6.012812 1.812130 0.000000 6.429866 7.216887 5.327429 2.755829 4.652151 4.669067 3.469719 5.760044 5.197742 3.916951 2.178205 3.426517 5.874209 6.068045 1.093411 2.164819 6.150585 2.547251 4.924698 6.692411 5.998826 5.985717 4.569661 5.095310 6.837312 6.881790 5.650477 0.000000 7.684782 8.263983 4.652605 4.645237 2.776083 5.379010 3.958990 6.227214 6.283889 3.451973 3.433526 2.181852 6.545621 6.803341 2.167850 1.093261 5.154651 4.915441 2.560606 7.232600 6.012127 7.212348 5.992664 5.758074 7.304436 7.384895 6.154045 2.473477 0.000000 7.156909 6.407216 2.060435 6.686032 3.806568 4.398184 4.320205 4.308196 5.256096 3.337389 5.636649 4.086074 5.568319 4.715288 6.084834 5.438161 1.100933 8.031333 5.117365 4.566240 3.441142 5.945518 5.999254 5.791758 5.793160 4.252021 4.314578 7.163911 6.185465 0.000000 7.729323 7.028865 2.132778 6.376753 2.276399 4.730363 4.089951 5.008239 5.690173 2.784040 5.108899 2.888120 6.106840 5.326416 5.142205 4.200132 1.102349 7.539364 3.439595 5.574239 4.206922 6.577041 6.157102 6.008547 6.499039 5.218607 4.649910 6.157287 4.743270 1.810937 0.000000 7.061638 5.304254 2.132571 5.691255 3.527560 3.830028 3.540263 4.351756 4.409278 2.739143 4.657262 3.430847 5.721657 3.720520 5.054551 4.547681 1.107065 6.953828 4.793160 4.684834 3.829777 5.316745 4.920052 5.840702 6.260315 3.627065 2.987867 6.068148 5.317986 1.807823 1.813494 0.000000 4.810051 6.159135 6.869308 2.044731 7.512141 4.640775 4.448228 5.641722 4.388614 5.731077 3.329634 6.107217 5.430054 5.670571 3.944159 5.351264 7.925111 1.099737 8.209592 6.199366 6.463234 4.581684 3.492472 5.002527 6.465615 6.570234 5.839413 3.641249 6.011994 8.718388 8.392484 7.667386 0.000000 5.207626 7.198863 6.368413 2.130494 6.453213 4.737093 4.085265 5.649929 5.015648 5.087417 2.761267 5.117526 5.311585 6.293622 2.845891 4.164379 7.483919 1.107472 6.947373 6.465760 6.237003 5.413812 4.283006 4.565713 6.290887 7.119484 6.271623 2.356769 4.662435 8.351347 7.753138 7.412446 1.804980 0.000000 6.003151 6.280997 6.472405 2.134682 6.584351 4.799063 4.150353 6.041120 4.685881 5.176248 2.799915 5.224187 6.128327 5.677113 2.876331 4.241815 7.321747 1.107832 7.092785 6.726515 6.648935 5.256459 3.717932 5.584509 7.202992 6.664578 5.497457 2.335648 4.739484 8.257498 7.609851 6.992561 1.805322 1.810464 0.000000 9.222386 9.117032 4.775980 6.562971 2.135028 6.507956 5.192763 7.188921 7.473129 4.120778 5.209320 2.785030 7.785832 7.582823 4.227449 2.867831 4.664798 7.077520 1.107832 8.099652 6.658934 8.476135 7.404643 7.157282 8.380302 7.956859 6.760642 4.730560 2.347032 5.593494 3.824339 4.939190 8.157399 6.945611 6.848878 0.000000 8.636534 9.704990 4.742881 6.466255 2.130665 6.428573 5.129957 6.845238 7.620393 4.086273 5.138711 2.758736 7.121238 8.015927 4.184509 2.849727 5.067310 6.958079 1.107365 7.858188 6.273536 8.495635 7.620643 6.356282 7.586682 8.320485 7.385434 4.688440 2.360753 5.881027 4.330560 5.628715 8.020533 6.589017 6.968897 1.809635 0.000000 9.474363 9.862677 4.656791 7.514317 2.047951 6.925193 5.762570 7.260010 8.085383 4.453148 6.114252 3.330782 7.811607 8.162168 5.356904 3.948783 4.476680 8.212213 1.100076 8.144666 6.504357 9.005213 8.239744 7.241617 8.185343 8.309849 7.436653 6.022244 3.654013 5.143284 3.489892 5.093125 9.259513 8.012998 8.173685 1.805217 1.804724 0.000000 C13H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.04999999999984 AuxInfo=1/0/N:18,19,17,15,16,13,14,8,9,11,12,7,10,1,2,6,4,5,3/E:(6,7)(8,9)(14,15)/CRV:4.3,5.3,10.3,11.3,12.3,13.3/rA:38ClClOOONC3CCC3C3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s3s7;s4s7;s5s10;s1s8;s2s9;s11;s12s15;s3;s4;s5;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3254057 0.1948487 0.1766421 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= 12880 NPrTT= 63289 LenC2= 11344 LenP2D= 35336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.96D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1705.85383453606 -1705.91443931045 -0.060604774394 -1706.05214913755 -0.137709827100 -1706.06638388517 -0.014234747614 -1706.08051309358 -0.014129208409 -1706.08169186345 -0.001178769873 -1706.08176111915 -0.000069255704 -1706.08178394762 -0.000022828461 -1706.08187669786 -0.000092750249 -1706.08187704691 -0.000000349047 -1706.08187726457 -0.000000217658 -1706.08187816847 -0.000000903898 -1706.08187818914 -0.000000020672 -1706.08187819025 -0.000000001116 -1706.08187819037 -0.000000000111 -1706.08187819035 0.000000000019 -1706.08187819036 -0.000000000017 -1706.08187819 17 1.699691859938e+03 -7.582615118162e+03 2.396569658920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200566 IEndB= 200566 NGot= 402653184 MDV= 402529039 LenX= 402529039 LenY= 402469062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 4.31D+02 1.22D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.30D+02 1.99D+00. 114 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 4.98D-01 6.19D-02. 114 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 3.57D-04 1.68D-03. 73 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 3.60D-08 2.38D-05. 6 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.78D-12 1.54D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.74D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 538 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.259 -2.345 165.181 10.628 -24.198 157.353 412.681 -10.001 265.239 23.929 -66.305 278.855 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4555.400S 2017-12-16T14:41:32.000+01:00 -100.67214 -100.67005 -18.79785 -18.79270 -18.78135 -14.00664 -9.96449 -9.96253 -9.96004 -9.95730 -9.95156 -9.94577 -9.94532 -9.94032 -9.93902 -9.93037 -9.92116 -9.91060 -9.90950 -9.15083 -9.14866 -6.97635 -6.97409 -6.96322 -6.96282 -6.96102 -6.96080 -0.97586 -0.96904 -0.95068 -0.85442 -0.77376 -0.75573 -0.74633 -0.69416 -0.68922 -0.67366 -0.65687 -0.63682 -0.61959 -0.61391 -0.56858 -0.55975 -0.53199 -0.52053 -0.48352 -0.46679 -0.46166 -0.44524 -0.44161 -0.43170 -0.42014 -0.41343 -0.40738 -0.40209 -0.39755 -0.39442 -0.38628 -0.38031 -0.37248 -0.36841 -0.36038 -0.35907 -0.34881 -0.34007 -0.33183 -0.32374 -0.31320 -0.30508 -0.29653 -0.28421 -0.27761 -0.24825 -0.24611 -0.24135 -0.23785 -0.23690 -0.23659 -0.21957 -0.18038 -0.16250 -0.03961 -0.02116 -0.01498 -0.01156 0.02276 0.03931 0.05716 0.07973 0.08529 0.09041 0.09557 0.09890 0.10748 0.11299 0.11742 0.13128 0.13888 0.14272 0.14614 0.15478 0.15601 0.16076 0.16410 0.16599 0.16723 0.17007 0.17484 0.18030 0.18522 0.19365 0.19695 0.20464 0.20905 0.21539 0.22277 0.22676 0.23811 0.24374 0.25167 0.25749 0.26586 0.27449 0.27672 0.28605 0.29318 0.29551 0.30624 0.30898 0.31503 0.31885 0.33025 0.34047 0.34680 0.35224 0.35698 0.36581 0.37311 0.38365 0.38827 0.39730 0.40248 0.41495 0.41792 0.42809 0.43803 0.43848 0.45146 0.47423 0.47926 0.49862 0.50919 0.51421 0.53141 0.55697 0.57536 0.58689 0.61610 0.62025 0.63130 0.63687 0.65736 0.66513 0.70339 0.71152 0.72428 0.73328 0.74840 0.76627 0.76924 0.78135 0.79152 0.80140 0.81230 0.83732 0.85071 0.86216 0.86653 0.88628 0.90050 0.90558 0.91351 0.93709 0.94877 0.97197 0.98366 1.00506 1.01790 1.02664 1.03014 1.04405 1.06254 1.06990 1.07431 1.08834 1.09152 1.10857 1.12479 1.12916 1.14600 1.15504 1.16564 1.16924 1.18064 1.19600 1.22056 1.23787 1.24375 1.30684 1.31613 1.35025 1.41379 1.43912 1.55513 1.73855 1.77231 1.84243 5.92053 5.92251 5.92329 5.93315 5.93753 5.95326 8.66519 8.69305 22.28059 22.49451 22.50594 22.51134 22.51888 22.53165 22.58080 22.59416 22.62050 22.64548 22.67648 22.71776 22.79207 31.57506 41.54272 41.56104 41.58503 217.53737 217.56806 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 35 36 37 38 Cl Cl O O O N 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 -0.083558 -0.090925 -0.312369 -0.270445 -0.279960 -0.205085 0.216680 -0.389962 -0.361797 0.088457 0.227063 0.252078 -0.539113 -0.562816 -0.370755 -0.366904 -0.515037 -0.534721 -0.535252 0.229655 0.284864 0.244633 0.277939 0.271215 0.255809 0.258551 0.259761 0.238190 0.240467 0.227091 0.260631 0.210899 0.249833 0.221186 0.217070 0.219088 0.224499 0.243040 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 Cl Cl O O O N C C C C C C C C C C C C C -0.083558 -0.090925 -0.312369 -0.270445 -0.279960 -0.205085 0.216680 0.124557 0.160776 0.088457 0.227063 0.252078 -0.012088 -0.044504 -0.132565 -0.126437 0.183584 0.153368 0.151375 0.00000 -2.44147740e+00 -3.94488992e-01 2.88565901e-01 2.38258624e+02 -2.34525855e+00 1.65181280e+02 1.06276781e+01 -2.41976338e+01 1.57353004e+02 -9.6228 -7.1183 -0.0014 -0.0013 0.0016 5.4726 24.3562 29.7249 33.6232 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2255 29.6292 33.3983 44.6183 70.3273 73.0254 88.0723 93.6445 96.3850 106.9736 129.6502 145.8873 153.1439 179.9417 201.5215 205.9225 227.8445 233.2466 259.4575 269.4234 311.6335 321.8945 342.2912 351.6091 370.2325 387.0720 406.5977 472.0190 485.1078 507.3408 565.3842 593.7286 620.4245 633.0573 652.1304 665.2502 692.6204 765.0697 769.7615 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