Gaussian 09 GINC-KIMIK2032 CBGUSER 000086522 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 277.61839999999984 0 1 AuxInfo=1/0/N:18,19,20,16,10,11,15,17,14,8,9,6,7,12,13,1,5,3,4,2/E:(5,6)(10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,14.3,15.3,18.1,19.1/rA:34ClOO1O1NCCCCCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s8;s9s10;s3s5s6;s4s5s7;s5;s14;s14;s1s15;s15;s16;s17s19;s6;s7;s8;s9;s10;s10;s11;s11;s16;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11232.inp" -scrdir="/scratch/" chk=000086522.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000086522 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 16 16 14 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 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 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 0 0 2 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 R37 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 14 14 15 15 16 16 17 18 18 18 19 19 20 17 8 9 12 13 12 13 14 7 8 12 21 9 13 22 10 23 11 24 11 25 26 27 28 15 16 17 18 19 29 20 30 31 32 20 33 34 1.7266 1.4485 1.4493 1.2245 1.2246 1.3899 1.3903 1.434 1.5209 1.53 1.5063 1.0944 1.5308 1.5075 1.094 1.5285 1.0925 1.5288 1.0925 1.5328 1.0957 1.0938 1.0939 1.0958 1.3973 1.3972 1.3948 1.4978 1.3948 1.0871 1.3949 1.0956 1.0914 1.0957 1.395 1.0861 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 8 12 12 13 7 7 7 8 8 12 6 6 6 9 9 13 2 2 2 6 6 10 2 2 2 7 7 11 8 8 8 11 11 25 9 9 9 10 10 27 3 3 5 4 4 5 5 5 15 14 14 17 14 14 19 1 1 15 15 15 15 30 30 31 16 16 20 17 17 19 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 9 13 14 14 8 12 21 12 21 21 9 13 22 13 22 22 6 10 23 10 23 23 7 11 24 11 24 24 11 25 26 25 26 26 10 27 28 27 28 28 5 6 6 5 7 7 15 16 16 17 18 18 19 29 29 15 20 20 30 31 32 31 32 32 20 33 33 19 34 34 97.1626 112.5811 123.7711 123.6457 102.4395 105.2618 113.3805 112.5216 113.4339 109.4116 102.1611 105.1927 113.7466 112.0128 113.6306 109.6495 101.809 100.5374 111.8493 110.0496 115.7002 115.051 101.6276 100.6402 111.7728 110.283 115.6917 114.9765 102.047 110.6081 113.1217 109.4077 113.0837 108.4486 102.1283 113.0419 110.6305 113.0862 109.4152 108.4222 129.7345 121.7628 108.4824 129.5782 121.8712 108.4592 121.1885 119.1413 119.6702 120.163 119.3573 120.4797 120.1709 120.528 119.3011 121.468 118.5333 119.9987 110.0305 114.6487 110.1599 106.5584 109.1209 106.1095 119.9908 119.9984 120.0108 120.0065 120.9262 119.0673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 9 9 9 8 8 8 13 13 14 14 12 12 14 14 12 12 13 13 8 8 8 12 12 12 21 21 21 7 7 7 12 12 12 21 21 21 7 7 8 8 21 21 6 6 6 13 13 13 22 22 22 6 6 9 9 22 22 2 2 2 6 6 6 23 23 23 2 2 2 7 7 7 24 24 24 8 8 8 25 25 25 26 26 26 5 5 16 16 5 5 15 15 14 14 18 18 14 14 14 17 17 17 14 14 29 29 1 1 15 15 16 16 33 33 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 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 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 8 8 8 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 10 23 7 11 24 3 6 3 6 4 7 4 7 15 16 15 16 9 13 22 9 13 22 9 13 22 2 10 23 2 10 23 2 10 23 3 5 3 5 3 5 2 11 24 2 11 24 2 11 24 4 5 4 5 4 5 11 25 26 11 25 26 11 25 26 10 27 28 10 27 28 10 27 28 9 27 28 9 27 28 9 27 28 17 18 17 18 19 29 19 29 1 20 1 20 30 31 32 30 31 32 20 33 20 33 19 34 19 34 17 34 17 34 55.3972 -57.8778 179.5333 -55.9255 57.5758 -179.8986 178.1329 -0.2185 -2.3744 179.2741 175.7435 -0.7682 -3.7499 179.7384 -90.0219 90.0077 89.4154 -90.555 -0.7685 116.3494 -123.6411 -118.5931 -1.4751 118.5343 121.8504 -121.0317 -1.0222 -33.3513 72.6218 -154.8566 79.1857 -174.8412 -42.3196 -155.9342 -49.961 82.5605 -177.4217 1.0873 71.7937 -109.6973 -55.2618 123.2472 34.6339 -71.4485 155.9151 -77.4698 176.4477 43.8114 157.5852 51.5027 -81.1336 -175.432 1.4024 -65.2354 111.599 61.8816 -121.284 35.2775 -81.0339 157.0835 -71.549 172.1395 50.257 155.5956 39.2841 -82.5984 -34.5072 -156.3266 81.8651 72.2349 -49.5844 -171.3927 -154.7633 83.4173 -38.3909 -0.4453 121.3437 -117.6941 116.7335 -121.4775 -0.5153 -122.2775 -0.4885 120.4738 -179.9763 0.0141 -0.006 179.9845 179.9773 -0.0141 0.0063 -179.985 -179.9852 -0.0041 0.0244 -179.9944 -117.6629 2.406 121.9888 62.3275 -177.6035 -58.0207 0.0034 179.9956 179.9949 -0.0129 179.9956 -0.0083 0.0139 -179.99 -0.0135 179.9903 179.9942 -0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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= 10378 LenP2D= 33925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.16D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00298 0.00548 0.00794 0.01123 0.01549 0.01659 0.01863 0.01975 0.02056 0.02146 0.02152 0.02157 0.02157 0.02163 0.02230 0.02593 0.02957 0.03081 0.03197 0.03320 0.04015 0.04388 0.04861 0.05007 0.05174 0.05500 0.05704 0.05762 0.06161 0.06631 0.06772 0.06886 0.07131 0.07433 0.07644 0.07874 0.08740 0.09656 0.10403 0.11220 0.13447 0.14148 0.15764 0.15970 0.15998 0.16083 0.16132 0.16550 0.16809 0.21107 0.21689 0.22381 0.22747 0.24246 0.24830 0.25028 0.25191 0.25398 0.25832 0.26203 0.26855 0.27933 0.28928 0.29757 0.30165 0.31179 0.31652 0.32253 0.33312 0.33709 0.34107 0.34161 0.34180 0.34298 0.34364 0.34370 0.34389 0.34505 0.34524 0.34525 0.34710 0.35156 0.35265 0.35327 0.40236 0.42045 0.42254 0.43802 0.45882 0.46218 0.46536 0.46981 0.49636 0.87578 0.93177 RFO step: Lambda=-1.01204445D-07. 1 2 3 0.00146915 0.00000136 0.00000000 0.00000108 0.00000050 0.00000050 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.46109 2.82825 2.83009 2.36326 2.36388 2.69627 2.69216 2.72774 2.94938 2.96100 2.88845 2.08171 2.95504 2.89137 2.08189 2.93423 2.07402 2.93432 2.07412 2.97381 2.08237 2.08553 2.08573 2.08225 2.69527 2.66760 2.67734 2.85824 2.66206 2.06684 2.65951 2.09014 2.08547 2.08167 2.66776 2.06772 2.06644 1.66531 1.96853 2.15450 2.16015 1.77908 1.84176 2.01500 1.95499 1.95188 1.91603 1.78342 1.83852 2.01541 1.95001 1.95747 1.91358 1.77687 1.79162 1.90736 1.90183 2.00977 2.04418 1.76899 1.79346 1.90787 1.90865 2.00926 2.04247 1.77814 1.92134 1.96060 1.93988 1.97353 1.88929 1.77940 1.95909 1.92255 1.97265 1.94000 1.88919 2.18296 2.21405 1.88607 2.18219 2.21254 1.88836 2.08115 2.06440 2.13757 2.01231 2.12819 2.14267 2.09071 2.08441 2.10805 2.08231 2.04098 2.15988 1.92440 1.94588 1.93522 1.87695 1.88069 1.89853 2.09027 2.10093 2.09196 2.07522 2.09578 2.11218 0.99242 -0.97601 3.12553 -1.00273 0.97099 -3.13123 3.10163 -0.05499 -0.04060 3.08596 -3.11590 0.03948 0.02634 -3.10147 -2.01936 1.11031 1.12152 -2.03199 -0.01841 2.02131 -2.14804 -2.06306 -0.02334 2.09050 2.10109 -2.14238 -0.02854 -0.60128 1.28309 -2.66235 1.35989 -3.03892 -0.70119 -2.76387 -0.87950 1.45823 -3.11037 0.04659 1.25105 -1.87517 -0.92834 2.22862 0.63160 -1.25365 2.68801 -1.32614 3.07180 0.73027 2.80040 0.91515 -1.42638 -3.13517 -0.00767 -1.21228 1.91522 0.96896 -2.18672 0.61143 -1.44804 2.72839 -1.26291 2.96081 0.85406 2.70038 0.64091 -1.46585 -0.59832 -2.71426 1.46247 1.27039 -0.84555 -2.95201 -2.68828 1.47896 -0.62750 -0.00744 2.09908 -2.05571 2.03868 -2.13798 -0.00958 -2.11542 -0.00890 2.11950 -3.12422 0.02409 0.02982 -3.10506 3.13910 -0.00726 -0.01482 3.12200 3.12242 -0.02315 -0.02595 3.11166 -1.57967 0.50392 2.62210 1.56915 -2.63045 -0.51227 -0.00892 3.13985 3.13751 0.00309 3.13896 0.00090 0.00126 -3.13680 0.01547 -3.12969 -3.13326 0.00477 -0.00002 0.00004 -0.00005 -0.00004 0.00002 0.00001 0.00000 0.00004 -0.00001 -0.00006 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 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-0.00003 -0.00018 -0.00023 -0.00025 -0.00039 -0.00044 -0.00016 -0.00014 -0.00022 -0.00009 -0.00007 -0.00015 -0.00028 -0.00027 -0.00034 0.00014 0.00017 0.00017 0.00035 0.00038 0.00038 0.00031 0.00034 0.00034 -0.00010 -0.00012 -0.00006 -0.00008 0.00015 0.00008 0.00011 0.00004 -0.00011 -0.00002 -0.00009 -0.00001 -0.00134 -0.00136 -0.00132 -0.00136 -0.00138 -0.00133 -0.00008 -0.00012 0.00000 -0.00004 0.00014 0.00009 0.00006 0.00001 -0.00001 0.00004 0.00004 0.00008 -0.00013 0.00035 -0.00023 -0.00010 0.00006 -0.00003 -0.00015 0.00013 -0.00005 -0.00062 0.00042 0.00005 0.00027 -0.00015 0.00000 0.00007 -0.00001 0.00001 0.00000 -0.00004 -0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00004 0.00004 0.00006 0.00004 0.00001 0.00007 -0.00004 0.00002 0.00002 -0.00004 -0.00001 0.00002 0.00002 0.00006 -0.00023 0.00017 0.00032 -0.00017 -0.00033 -0.00011 0.00064 -0.00035 -0.00022 0.00017 -0.00001 0.00030 -0.00034 0.00012 -0.00043 0.00001 -0.00007 0.00034 0.00005 0.00001 0.00022 -0.00012 0.00013 -0.00006 -0.00006 -0.00006 0.00008 0.00038 -0.00022 0.00001 -0.00018 -0.00005 -0.00002 0.00025 -0.00016 0.00009 -0.00022 0.00005 0.00015 -0.00017 0.00001 0.00009 -0.00011 0.00002 0.00012 -0.00012 0.00000 0.00003 -0.00016 0.00013 0.00000 0.00007 -0.00008 0.00016 -0.00009 -0.00007 0.00022 -0.00009 -0.00001 0.00008 0.00001 -0.00020 -0.00001 -0.00004 0.00004 0.00004 -0.00005 0.00001 0.00049 0.00026 0.00027 0.00034 0.00031 0.00023 0.00216 0.00159 0.00134 0.00077 -0.00024 -0.00038 0.00059 0.00044 0.00057 0.00043 -0.00033 -0.00048 0.00145 0.00176 0.00203 0.00151 0.00182 0.00209 0.00228 0.00259 0.00286 -0.00117 -0.00123 -0.00083 -0.00124 -0.00130 -0.00091 -0.00130 -0.00137 -0.00097 -0.00267 -0.00209 -0.00290 -0.00232 -0.00339 -0.00280 -0.00111 -0.00106 -0.00085 -0.00132 -0.00126 -0.00105 -0.00145 -0.00139 -0.00118 -0.00109 -0.00095 -0.00112 -0.00098 -0.00126 -0.00112 -0.00076 -0.00097 -0.00102 -0.00040 -0.00061 -0.00066 -0.00083 -0.00104 -0.00109 -0.00077 -0.00099 -0.00110 -0.00059 -0.00082 -0.00093 -0.00081 -0.00103 -0.00115 0.00081 0.00114 0.00110 0.00129 0.00162 0.00159 0.00110 0.00143 0.00140 -0.00004 0.00036 0.00011 0.00051 0.00010 0.00003 -0.00004 -0.00011 -0.00024 -0.00007 -0.00064 -0.00047 0.00047 0.00065 0.00032 0.00089 0.00107 0.00075 -0.00007 -0.00010 0.00000 -0.00003 0.00013 0.00004 -0.00003 -0.00012 0.00011 0.00019 0.00014 0.00022 3.46097 2.82860 2.82987 2.36316 2.36394 2.69624 2.69202 2.72786 2.94933 2.96039 2.88886 2.08176 2.95531 2.89121 2.08189 2.93431 2.07402 2.93432 2.07412 2.97377 2.08234 2.08555 2.08571 2.08224 2.69530 2.66756 2.67737 2.85830 2.66211 2.06685 2.65959 2.09009 2.08549 2.08170 2.66772 2.06771 2.06645 1.66534 1.96860 2.15427 2.16031 1.77941 1.84159 2.01466 1.95488 1.95251 1.91568 1.78320 1.83869 2.01540 1.95031 1.95712 1.91370 1.77644 1.79163 1.90729 1.90217 2.00982 2.04419 1.76921 1.79334 1.90800 1.90859 2.00921 2.04241 1.77822 1.92171 1.96038 1.93989 1.97335 1.88924 1.77938 1.95934 1.92238 1.97274 1.93977 1.88923 2.18310 2.21388 1.88609 2.18228 2.21243 1.88838 2.08127 2.06428 2.13757 2.01233 2.12803 2.14280 2.09071 2.08449 2.10797 2.08248 2.04089 2.15981 1.92462 1.94579 1.93520 1.87703 1.88070 1.89833 2.09027 2.10089 2.09201 2.07526 2.09573 2.11219 0.99291 -0.97575 3.12581 -1.00240 0.97130 -3.13100 3.10379 -0.05340 -0.03926 3.08673 -3.11613 0.03910 0.02692 -3.10102 -2.01879 1.11074 1.12119 -2.03247 -0.01696 2.02307 -2.14601 -2.06155 -0.02152 2.09259 2.10336 -2.13979 -0.02568 -0.60245 1.28186 -2.66319 1.35865 -3.04023 -0.70209 -2.76518 -0.88087 1.45727 -3.11304 0.04450 1.24815 -1.87749 -0.93173 2.22582 0.63048 -1.25471 2.68716 -1.32746 3.07054 0.72922 2.79895 0.91376 -1.42756 -3.13626 -0.00862 -1.21340 1.91425 0.96770 -2.18784 0.61067 -1.44901 2.72737 -1.26330 2.96020 0.85339 2.69955 0.63987 -1.46694 -0.59908 -2.71525 1.46136 1.26980 -0.84637 -2.95294 -2.68909 1.47793 -0.62864 -0.00664 2.10022 -2.05461 2.03997 -2.13636 -0.00800 -2.11432 -0.00746 2.12090 -3.12426 0.02445 0.02993 -3.10455 3.13920 -0.00723 -0.01486 3.12189 3.12219 -0.02322 -0.02659 3.11119 -1.57920 0.50456 2.62242 1.57004 -2.62938 -0.51152 -0.00899 3.13974 3.13751 0.00306 3.13909 0.00094 0.00123 -3.13692 0.01558 -3.12950 -3.13312 0.00500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000013 0.007606 0.001469 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.377548e-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 R37 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 14 14 15 15 16 16 17 18 18 18 19 19 20 17 8 9 12 13 12 13 14 7 8 12 21 9 13 22 10 23 11 24 11 25 26 27 28 15 16 17 18 19 29 20 30 31 32 20 33 34 1.8315 1.4966 1.4976 1.2506 1.2509 1.4268 1.4246 1.4435 1.5607 1.5669 1.5285 1.1016 1.5637 1.53 1.1017 1.5527 1.0975 1.5528 1.0976 1.5737 1.1019 1.1036 1.1037 1.1019 1.4263 1.4116 1.4168 1.5125 1.4087 1.0937 1.4074 1.1061 1.1036 1.1016 1.4117 1.0942 1.0935 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 8 12 12 13 7 7 7 8 8 12 6 6 6 9 9 13 2 2 2 6 6 10 2 2 2 7 7 11 8 8 8 11 11 25 9 9 9 10 10 27 3 3 5 4 4 5 5 5 15 14 14 17 14 14 19 1 1 15 15 15 15 30 30 31 16 16 20 17 17 19 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 9 13 14 14 8 12 21 12 21 21 9 13 22 13 22 22 6 10 23 10 23 23 7 11 24 11 24 24 11 25 26 25 26 26 10 27 28 27 28 28 5 6 6 5 7 7 15 16 16 17 18 18 19 29 29 15 20 20 30 31 32 31 32 32 20 33 33 19 34 34 95.4155 112.7887 123.4439 123.7674 101.934 105.5251 115.4509 112.0128 111.8342 109.7804 102.1823 105.3394 115.4743 111.7273 112.1546 109.6399 101.807 102.6524 109.2839 108.9671 115.1513 117.1228 101.3558 102.7578 109.313 109.3576 115.1224 117.025 101.8799 110.0844 112.3341 111.1472 113.0747 108.2484 101.9523 112.2478 110.1537 113.0246 111.1536 108.2425 125.0742 126.8555 108.0641 125.0302 126.7693 108.1952 119.2413 118.2814 122.4736 115.2967 121.9363 122.7659 119.789 119.4282 120.7823 119.3077 116.9397 123.7522 110.2598 111.4909 110.8797 107.5415 107.7556 108.7779 119.7638 120.3742 119.8607 118.9013 120.0793 121.0191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 9 9 9 8 8 8 13 13 14 14 12 12 14 14 12 12 13 13 8 8 8 12 12 12 21 21 21 7 7 7 12 12 12 21 21 21 7 7 8 8 21 21 6 6 6 13 13 13 22 22 22 6 6 9 9 22 22 2 2 2 6 6 6 23 23 23 2 2 2 7 7 7 24 24 24 8 8 8 25 25 25 26 26 26 5 5 16 16 5 5 15 15 14 14 18 18 14 14 14 17 17 17 14 14 29 29 1 1 15 15 16 16 33 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 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 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 8 8 8 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 10 23 7 11 24 3 6 3 6 4 7 4 7 15 16 15 16 9 13 22 9 13 22 9 13 22 2 10 23 2 10 23 2 10 23 3 5 3 5 3 5 2 11 24 2 11 24 2 11 24 4 5 4 5 4 5 11 25 26 11 25 26 11 25 26 10 27 28 10 27 28 10 27 28 9 27 28 9 27 28 9 27 28 17 18 17 18 19 29 19 29 1 20 1 20 30 31 32 30 31 32 20 33 20 33 19 34 19 34 17 34 17 56.8617 -55.9211 179.0798 -57.4524 55.6335 -179.4061 177.7102 -3.1507 -2.3265 176.8126 -178.5277 2.2621 1.5091 -177.7011 -115.701 63.6161 64.2584 -116.4246 -1.055 115.8123 -123.0736 -118.2045 -1.3371 119.7769 120.3834 -122.7492 -1.6351 -34.4506 73.5159 -152.5417 77.916 -174.1175 -40.1751 -158.3583 -50.3918 83.5507 -178.2113 2.6693 71.6801 -107.4393 -53.1899 127.6907 36.1879 -71.8287 154.0114 -75.9822 176.0012 41.8413 160.4509 52.4343 -81.7256 -179.632 -0.4394 -69.4585 109.7342 55.5176 -125.2898 35.0322 -82.9664 156.3253 -72.3593 169.642 48.9338 154.7202 36.7215 -83.9868 -34.2811 -155.5157 83.7932 72.7882 -48.4464 -169.1375 -154.0272 84.7382 -35.9529 -0.4265 120.2683 -117.7834 116.808 -122.4973 -0.5489 -121.2045 -0.5098 121.4386 -179.0046 1.3804 1.7083 -177.9067 179.8572 -0.416 -0.8493 178.8776 178.9017 -1.3266 -1.4868 178.2849 -90.5084 28.8722 150.2352 89.9055 -150.7139 -29.3509 -0.5109 179.9 179.766 0.177 179.8491 0.0513 0.0725 -179.7254 0.8863 -179.3178 -179.5225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 277.61839999999984 AuxInfo=1/0/N:18,19,20,16,10,11,15,17,14,8,9,6,7,12,13,1,5,3,4,2/E:(5,6)(10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,14.3,15.3,18.1,19.1/rA:34ClOO1O1NCCCCCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s8;s9s10;s3s5s6;s4s5s7;s5;s14;s14;s1s15;s15;s16;s17s19;s6;s7;s8;s9;s10;s10;s11;s11;s16;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.947910 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3.746045 5.912079 6.059920 6.937699 7.133002 8.336739 8.450002 4.500792 4.793824 2.439884 2.877392 1.408704 2.427763 4.389605 0.000000 2.769611 7.013686 5.143679 5.167668 4.253960 6.558575 6.567272 7.376309 7.407928 8.819074 8.835940 5.174879 5.186825 2.810849 2.490698 2.439647 1.407354 3.881513 1.411719 0.000000 8.389386 3.344854 2.804057 4.449566 3.182289 1.101591 2.264314 2.225444 3.233089 2.728380 3.363501 2.165514 3.271503 4.512432 5.599374 5.003086 6.851978 5.732085 6.397161 7.217383 0.000000 8.020894 3.345461 4.424435 2.814473 3.167128 2.264673 1.101691 3.250615 2.226731 3.406949 2.753922 3.253413 2.165149 4.497546 5.348668 5.247481 6.653501 5.245227 6.592214 7.208534 2.508143 0.000000 7.841966 2.128250 2.999734 5.301674 3.807765 2.263075 3.400322 1.097525 3.222811 2.273628 3.420017 2.763384 4.160568 4.896958 5.427624 5.778129 6.693481 5.074277 6.979049 7.389604 2.788002 4.265688 0.000000 7.261020 2.129510 5.358237 2.971841 3.841000 3.406717 2.259932 3.222866 1.097576 3.418285 2.272568 4.201569 2.764611 4.942391 5.070994 6.189832 6.435429 4.192715 7.343742 7.453935 4.252419 2.777711 4.145550 0.000000 9.738100 2.817153 5.281317 6.227483 5.550116 3.498530 3.995333 2.190979 3.166870 1.101941 2.223044 4.728164 5.280661 6.854547 7.335707 7.835581 8.708435 6.689459 9.127216 9.526042 3.714491 4.469516 2.513330 4.009727 0.000000 9.934647 3.345859 4.733087 5.841311 5.084704 2.721714 3.362776 2.220655 3.217978 1.103616 2.248505 4.146812 4.808162 6.485523 7.279780 7.240102 8.642585 6.951133 8.615643 9.252534 2.445840 3.520043 2.810780 4.247251 1.787140 0.000000 9.663210 3.345040 5.817973 4.758481 5.084646 3.335299 2.723192 3.209718 2.219697 2.247962 1.103719 4.790996 4.159538 6.491719 7.116085 7.421322 8.515381 6.589569 8.776529 9.269441 3.453955 2.472071 4.241191 2.813206 2.997299 2.437925 0.000000 9.484240 2.828176 6.256602 5.268881 5.562841 3.990016 3.500041 3.173167 2.191859 2.223080 1.101881 5.297760 4.727649 6.873947 7.192628 8.011684 8.600721 6.338771 9.288656 9.556564 4.430281 3.731921 4.022157 2.509770 2.368871 2.992293 1.787108 0.000000 5.715743 5.835104 2.994136 4.262799 2.652141 4.295133 4.627770 5.580926 5.956081 6.827770 7.044958 3.027252 3.712537 2.169361 3.466622 1.093727 3.884842 4.738390 2.181218 3.436962 4.526803 5.001986 5.736776 6.409162 7.722038 6.901235 7.222895 8.014630 0.000000 3.483241 4.145381 5.276091 2.719288 3.317337 5.025987 4.314744 5.277066 4.318960 6.390791 5.857964 4.484174 3.133551 3.096194 2.160939 4.379547 3.095115 1.106052 4.899116 4.379669 6.058899 5.093064 5.662192 3.858463 6.955317 7.187362 6.439553 6.217492 5.202122 0.000000 4.166227 2.840124 3.944912 3.158564 2.581251 3.858930 3.631380 3.843998 3.544266 5.135525 4.981019 3.283672 2.828082 2.734672 2.174541 4.119991 3.436487 1.103582 4.893892 4.626797 4.936780 4.645687 4.026841 3.478008 5.607955 5.953323 5.740682 5.402770 4.804962 1.782422 0.000000 2.692073 4.551730 5.222396 4.259650 3.936458 5.595841 5.337129 5.587381 5.244871 6.889053 6.696589 4.795128 4.293227 3.429380 2.165372 4.612071 2.734986 1.101574 4.885779 4.117892 6.647215 6.288056 5.630522 4.979430 7.276679 7.731052 7.458994 7.010162 5.550277 1.783238 1.792767 0.000000 4.943928 7.780824 4.987442 5.861948 4.626329 6.646436 6.873711 7.756139 8.046891 9.127940 9.301520 5.238375 5.674580 3.434836 3.971552 2.177266 3.421807 5.483675 1.094188 2.174483 6.995515 7.315210 7.769165 8.309671 9.943722 9.310111 9.564008 10.188455 2.521725 5.976169 5.966780 5.957718 0.000000 2.868565 8.053658 6.141836 6.156103 5.347367 7.646508 7.652800 8.440908 8.470111 9.896466 9.912386 6.246703 6.253711 3.904157 3.469025 3.437826 2.172338 4.743926 2.186265 1.093511 8.293013 8.280442 8.413694 8.473799 10.582813 10.336551 10.352189 10.612422 4.352963 5.198960 5.566420 4.805845 2.520051 0.000000 0.6961117 0.1864837 0.1698998 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= 232 232 232 232 232 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 10341 LenP2D= 33675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.64D-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= 232 232 232 232 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1318.86486167587 -1318.66511070705 0.199750968823 -1319.16077734972 -0.495666642677 -1319.24316386571 -0.082386515982 -1319.28166193267 -0.038498066966 -1319.29533362887 -0.013671696195 -1319.29632147121 -0.000987842343 -1319.29636763826 -0.000046167052 -1319.29637275184 -0.000005113583 -1319.29648529192 -0.000112540080 -1319.29648520907 0.000000082850 -1319.29648548875 -0.000000279676 -1319.29648581661 -0.000000327864 -1319.29648586945 -0.000000052833 -1319.29648587113 -0.000000001685 -1319.29648587133 -0.000000000195 -1319.29648587133 0.000000000000 -1319.29648587133 -0.000000000002 -1319.29648587 18 1.315406665751e+03 -6.523795860015e+03 2.176154755027e+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. 1.21343392e+00 8.92256913e-01 -6.40801983e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 8 8 8 7 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 -0.018045401 -0.037634379 0.002593528 -0.028129888 -0.038540520 0.001771036 -0.027628560 -0.000345638 0.035676639 -0.027249115 -0.004153788 -0.034980875 -0.028063203 -0.001158897 -0.000111151 0.005464958 0.014298725 0.002249068 0.005698752 0.012677031 -0.004266026 0.009825507 0.000684755 0.020757935 0.009405954 -0.001617646 -0.021321705 0.013369172 0.005549697 0.013044631 0.013419481 0.004320460 -0.013202066 0.029039929 0.006365896 -0.004281490 0.029161759 -0.001237422 0.003991661 -0.007272827 0.012063210 -0.000786719 0.023053999 -0.022440021 0.001937437 0.005789511 0.013448239 -0.001008134 0.006683905 0.034879061 -0.002447079 0.002710756 -0.007638068 0.001345032 -0.002046149 0.006225877 -0.000437702 -0.013697286 0.002621548 -0.000250396 0.001681572 0.002203924 0.005626956 0.002277164 0.002128348 -0.005203123 -0.003853458 -0.002648413 0.001422797 -0.004011380 -0.002702776 -0.001092040 0.000873763 -0.001906027 0.005384881 0.002572760 0.005027785 0.003486928 0.002665910 0.004622950 -0.003909103 0.000954267 -0.002402406 -0.005144645 0.004233087 0.004015932 -0.000199686 -0.002579428 -0.006813606 -0.002550333 0.005653428 0.004898126 -0.000785513 -0.003428464 -0.006552846 0.002818389 -0.003309257 0.004360174 -0.000307737 -0.005221219 -0.002599285 0.000178606 0.038540520 0.012705503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1319.32157219638 -1319.32158444166 -0.000012245275 -1319.32158441232 0.000000029332 -1319.32158449959 -0.000000087269 -1319.32158451745 -0.000000017853 -1319.32158452281 -0.000000005364 -1319.32158452299 -0.000000000183 -1319.32158452304 -0.000000000042 -1319.32158452303 0.000000000004 -1319.32158452 9 1.313931841513e+03 -6.474360068861e+03 2.152484008811e+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 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 -100.702558 -18.784974 -18.771071 -18.770273 -14.072521 -10.030926 -10.030133 -9.975534 -9.975265 -9.969464 -9.964260 -9.944880 -9.944677 -9.940325 -9.924308 -9.921919 -9.921546 -9.921541 -9.921401 -9.890436 -9.181598 -7.007255 -6.993747 -6.993285 -0.994419 -0.974565 -0.969151 -0.894116 -0.815704 -0.778031 -0.755403 -0.725807 -0.709645 -0.708678 -0.677193 -0.631629 -0.624980 -0.596909 -0.572192 -0.544405 -0.542908 -0.537810 -0.514901 -0.491231 -0.468774 -0.453076 -0.446095 -0.433899 -0.433112 -0.421553 -0.397321 -0.390398 -0.389209 -0.384139 -0.380953 -0.379053 -0.374427 -0.366880 -0.356320 -0.351094 -0.336162 -0.335769 -0.331994 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74383 1.22402 0.97469 1.01010 1.08808 0.92989 1.79778 1.78755 1.80219 0.22768 0.22850 0.22785 0.86027 0.72947 0.91068 0.86390 0.67990 0.97565 1.13253 0.85921 0.95541 0.93214 1.29226 1.12526 0.95225 0.45900 0.34514 0.19207 1.13254 0.85912 0.97901 0.85479 1.29592 1.01411 1.06270 0.39081 0.34671 0.24280 1.13253 0.85912 0.97730 0.86042 1.28422 1.00899 1.08145 0.38044 0.34714 0.25134 1.15925 0.83085 0.82448 0.76617 0.97579 1.10676 0.99468 0.13094 0.43449 0.10941 1.17429 0.81398 0.72477 0.61138 0.87797 0.91542 0.85158 0.08626 0.18072 0.00329 1.17429 0.81398 0.72448 0.61559 0.87409 0.88603 0.88477 0.07789 0.10125 0.09931 1.17453 0.81393 0.74737 0.58134 0.86755 0.73511 0.91721 0.06450 0.05261 0.19832 1.17452 0.81393 0.74713 0.58181 0.87339 0.86378 0.78373 0.06253 0.13802 0.11045 1.17431 0.81421 0.72787 0.62019 0.86710 0.93186 0.85799 0.10785 0.21576 0.12405 1.17431 0.81421 0.72763 0.62273 0.86487 0.92910 0.86336 0.10449 0.21746 0.12051 1.17458 0.81387 0.79463 0.27754 0.90134 0.73346 0.83260 0.14217 0.14748 0.08824 1.17458 0.81388 0.79496 0.27529 0.90518 0.73388 0.82853 0.13027 0.14036 0.08700 1.17434 0.81396 0.75814 0.35268 0.78643 0.94109 0.85393 -0.12218 -0.16688 0.19421 1.17440 0.81384 0.75887 0.37736 0.90043 0.90820 0.76755 -0.19423 -0.08368 0.19601 1.17438 0.81402 0.75563 0.53320 0.92456 0.92719 0.76617 0.06742 0.15724 0.23114 1.17449 0.81384 0.74360 0.71865 0.90286 0.79070 0.83980 0.00275 0.01075 0.25593 1.17415 0.81428 0.72002 0.74021 0.92559 0.88032 0.94021 0.20698 0.17226 0.22654 1.17439 0.81415 0.75458 0.53492 0.91911 0.92630 0.76640 0.01033 0.08029 0.24288 1.17439 0.81407 0.75478 0.53156 0.94859 0.89727 0.76911 0.15133 -0.01549 0.22046 0.51058 0.21582 0.51020 0.21415 0.51575 0.20264 0.51582 0.20428 0.51380 0.23747 0.51344 0.27425 0.51339 0.27442 0.51382 0.23787 0.51307 0.23630 0.50339 0.22804 0.50702 0.23908 0.50702 0.25088 0.51431 0.24841 0.51135 0.23025 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 O O N 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 -0.062049 -0.245254 -0.178508 -0.182943 -0.332827 -0.239669 -0.251672 -0.152479 -0.149291 -0.441188 -0.438658 0.094085 0.116066 0.414287 0.381237 -0.350953 -0.253368 -0.800543 -0.223358 -0.246089 0.273601 0.275656 0.281606 0.279903 0.248729 0.212307 0.212190 0.248308 0.250629 0.268568 0.253899 0.242104 0.237281 0.258395 0.00000 1.74691003e+00 9.12032786e-01 -1.47716959e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4402 2.3182 -0.3755 5.0230 -102.1124 -120.4458 -136.0195 -3.9428 -3.0611 -2.4832 17.4135 -0.9199 -16.4936 -3.9428 -3.0611 -2.4832 125.6878 66.9869 9.1693 23.7027 62.0482 7.4563 47.1770 1.1757 -10.3904 -0.4839 -5982.2622 -1268.6037 -862.4275 -390.3680 -83.5374 -226.3606 -111.4108 -36.1139 -158.6868 -1262.9259 -1193.3358 -363.4333 -21.2016 -40.5117 -69.3779 0 -1319.3215845 3.903E-9 3.523E-5 12.9465117,-0.6839254,-12.2625864,-2.9313983,-2.2758515,-1.8461633 C01 [X(C15H14Cl1N1O3)] 1.74691 0.9120328 -0.147717 @ -0.000002740 0.000022342 -0.000005396 -0.000002507 -0.000010574 -0.000085292 0.000037577 -0.000063220 -0.000011250 0.000009909 0.000016835 -0.000035005 0.000037196 0.000007738 -0.000027010 0.000104721 -0.000143475 0.000035164 -0.000076554 0.000040900 -0.000019091 -0.000015918 0.000149857 0.000026453 -0.000010411 -0.000049456 0.000053416 0.000019431 -0.000070743 0.000005707 0.000011225 0.000012839 -0.000004842 -0.000090587 0.000104709 0.000012923 0.000012717 -0.000027726 0.000056785 -0.000034119 -0.000020674 0.000007088 0.000020405 0.000003591 -0.000012986 0.000006667 0.000012293 0.000002494 -0.000041870 -0.000027939 0.000013855 0.000010505 -0.000006409 -0.000019288 -0.000000736 0.000000041 -0.000000093 0.000001152 0.000005157 0.000012934 -0.000030307 0.000022703 -0.000020493 0.000020644 0.000001091 0.000008656 0.000006763 -0.000009865 -0.000002924 -0.000004991 0.000014307 -0.000009321 0.000016508 0.000012318 -0.000020635 -0.000008744 0.000003390 -0.000011623 0.000006334 0.000001373 0.000003201 -0.000005308 0.000010051 0.000011972 -0.000004268 -0.000003769 0.000008914 0.000004943 -0.000002896 0.000011999 0.000000182 0.000001646 0.000001946 0.000003195 0.000002439 0.000001782 0.000001945 -0.000004590 0.000011163 -0.000002958 -0.000004287 -0.000001201 277.61839999999984 AuxInfo=1/0/N:18,19,20,16,10,11,15,17,14,8,9,6,7,12,13,1,5,3,4,2/E:(5,6)(10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,14.3,15.3,18.1,19.1/rA:34ClOO1O1NCCCCCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s8;s9s10;s3s5s6;s4s5s7;s5;s14;s14;s1s15;s15;s16;s17s19;s6;s7;s8;s9;s10;s10;s11;s11;s16;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000086522 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H14ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.61839999999984 0 1 AuxInfo=1/0/N:18,19,20,16,10,11,15,17,14,8,9,6,7,12,13,1,5,3,4,2/E:(5,6)(10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,14.3,15.3,18.1,19.1/rA:34ClOO1O1NCCCCCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s8;s9s10;s3s5s6;s4s5s7;s5;s14;s14;s1s15;s15;s16;s17s19;s6;s7;s8;s9;s10;s10;s11;s11;s16;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12411.inp" -scrdir="/scratch/" chk=000086522-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 000086522 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 16 16 14 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 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 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 0 0 2 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| 0.000306 0.000087 0.086406 0.025915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.403922e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1688.6225969062 236 548 236 76 76 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 0 277.61839999999984 AuxInfo=1/0/N:18,19,20,16,10,11,15,17,14,8,9,6,7,12,13,1,5,3,4,2/E:(5,6)(10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,14.3,15.3,18.1,19.1/rA:34ClOO1O1NCCCCCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s8;s9s10;s3s5s6;s4s5s7;s5;s14;s14;s1s15;s15;s16;s17s19;s6;s7;s8;s9;s10;s10;s11;s11;s16;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.999527 0.000000 6.519047 3.912641 0.000000 5.577677 3.847643 4.704199 0.000000 5.286502 3.289943 2.377059 2.374915 0.000000 7.468145 2.377981 2.488639 3.678480 2.392606 0.000000 7.222467 2.368626 3.679824 2.489413 2.394135 1.560744 0.000000 7.833508 1.496646 3.226621 4.536180 3.416994 1.566896 2.429502 0.000000 7.525986 1.497621 4.574315 3.203012 3.433844 2.431306 1.563740 2.214925 0.000000 9.226666 2.380956 4.604474 5.342980 4.698605 2.539228 2.991363 1.552730 2.428923 0.000000 9.043275 2.383493 5.351660 4.603091 4.704219 2.979439 2.542846 2.427644 1.552775 1.573673 0.000000 6.327265 3.044364 1.250583 3.569058 1.426801 1.528501 2.459531 2.566483 3.452892 3.911193 4.365706 0.000000 5.858382 3.007637 3.568490 1.250911 1.424631 2.457720 1.530045 3.426242 2.560809 4.361800 3.913560 2.374864 0.000000 4.107844 4.435238 2.946859 2.950347 1.443456 3.785160 3.788612 4.696764 4.719169 6.071177 6.080996 2.527730 2.529647 0.000000 2.811084 4.664793 3.977703 3.277693 2.475723 4.710355 4.537329 5.287165 5.091776 6.682034 6.572347 3.579932 3.204352 1.426276 0.000000 4.622033 5.649402 3.217856 3.952595 2.450948 4.536834 4.721554 5.651162 5.876468 7.000623 7.127746 3.170090 3.562621 1.411635 2.487767 0.000000 1.831533 6.053804 4.945092 4.429110 3.734084 6.030374 5.903279 6.643508 6.503143 8.071140 7.988512 4.774923 4.513635 2.401767 1.416786 2.791293 0.000000 3.148967 3.897691 4.525753 3.194518 2.931733 4.693219 4.331654 4.881724 4.409875 6.171015 5.913859 3.929042 3.206621 2.569875 1.512518 3.876467 2.571870 0.000000 4.092958 6.833815 4.386291 4.966727 3.746045 5.912079 6.059920 6.937700 7.133002 8.336738 8.450002 4.500792 4.793823 2.439884 2.877392 1.408704 2.427762 4.389604 0.000000 2.769611 7.013686 5.143680 5.167668 4.253961 6.558576 6.567272 7.376310 7.407928 8.819074 8.835940 5.174879 5.186825 2.810850 2.490698 2.439647 1.407353 3.881513 1.411719 0.000000 8.389386 3.344854 2.804056 4.449567 3.182288 1.101591 2.264314 2.225444 3.233090 2.728380 3.363502 2.165515 3.271504 4.512432 5.599374 5.003087 6.851979 5.732085 6.397161 7.217384 0.000000 8.020894 3.345460 4.424434 2.814474 3.167128 2.264673 1.101690 3.250615 2.226730 3.406948 2.753921 3.253412 2.165149 4.497545 5.348668 5.247481 6.653500 5.245226 6.592214 7.208534 2.508143 0.000000 7.841966 2.128249 2.999734 5.301673 3.807764 2.263075 3.400321 1.097525 3.222812 2.273628 3.420017 2.763384 4.160567 4.896957 5.427623 5.778129 6.693481 5.074276 6.979048 7.389603 2.788001 4.265687 0.000000 7.261020 2.129511 5.358237 2.971841 3.841000 3.406717 2.259932 3.222866 1.097575 3.418285 2.272568 4.201569 2.764611 4.942391 5.070994 6.189833 6.435429 4.192715 7.343742 7.453935 4.252419 2.777710 4.145550 0.000000 9.738101 2.817152 5.281317 6.227484 5.550116 3.498530 3.995334 2.190979 3.166871 1.101942 2.223044 4.728165 5.280662 6.854547 7.335707 7.835581 8.708435 6.689460 9.127216 9.526043 3.714491 4.469516 2.513330 4.009727 0.000000 9.934648 3.345858 4.733086 5.841312 5.084703 2.721713 3.362776 2.220655 3.217979 1.103616 2.248505 4.146812 4.808163 6.485523 7.279780 7.240102 8.642585 6.951133 8.615642 9.252534 2.445840 3.520043 2.810779 4.247251 1.787141 0.000000 9.663210 3.345039 5.817972 4.758481 5.084645 3.335299 2.723192 3.209718 2.219698 2.247961 1.103719 4.790996 4.159539 6.491718 7.116085 7.421322 8.515381 6.589569 8.776529 9.269441 3.453955 2.472071 4.241191 2.813206 2.997299 2.437925 0.000000 9.484241 2.828176 6.256602 5.268881 5.562841 3.990017 3.500042 3.173167 2.191860 2.223081 1.101881 5.297761 4.727650 6.873948 7.192629 8.011685 8.600722 6.338772 9.288657 9.556565 4.430281 3.731921 4.022157 2.509771 2.368872 2.992294 1.787108 0.000000 5.715743 5.835104 2.994135 4.262799 2.652141 4.295133 4.627770 5.580926 5.956081 6.827769 7.044957 3.027251 3.712537 2.169361 3.466622 1.093728 3.884842 4.738390 2.181219 3.436962 4.526802 5.001986 5.736775 6.409161 7.722038 6.901234 7.222894 8.014630 0.000000 3.483241 4.145382 5.276091 2.719288 3.317338 5.025988 4.314745 5.277067 4.318960 6.390792 5.857964 4.484174 3.133551 3.096194 2.160939 4.379547 3.095115 1.106052 4.899116 4.379668 6.058900 5.093064 5.662191 3.858463 6.955318 7.187362 6.439554 6.217492 5.202122 0.000000 4.166227 2.840124 3.944912 3.158564 2.581250 3.858930 3.631380 3.843998 3.544265 5.135525 4.981019 3.283672 2.828081 2.734672 2.174541 4.119991 3.436487 1.103582 4.893891 4.626797 4.936780 4.645686 4.026841 3.478007 5.607955 5.953323 5.740681 5.402770 4.804961 1.782422 0.000000 2.692074 4.551730 5.222396 4.259649 3.936458 5.595841 5.337129 5.587381 5.244871 6.889053 6.696589 4.795129 4.293227 3.429380 2.165372 4.612071 2.734987 1.101574 4.885780 4.117893 6.647216 6.288055 5.630522 4.979430 7.276679 7.731052 7.458993 7.010162 5.550278 1.783237 1.792767 0.000000 4.943928 7.780824 4.987442 5.861948 4.626329 6.646437 6.873711 7.756140 8.046892 9.127940 9.301520 5.238375 5.674580 3.434836 3.971553 2.177266 3.421807 5.483675 1.094189 2.174483 6.995515 7.315210 7.769165 8.309671 9.943723 9.310111 9.564008 10.188456 2.521725 5.976170 5.966781 5.957719 0.000000 2.868565 8.053658 6.141836 6.156102 5.347367 7.646508 7.652800 8.440908 8.470111 9.896466 9.912386 6.246703 6.253710 3.904157 3.469025 3.437825 2.172338 4.743925 2.186265 1.093510 8.293013 8.280442 8.413693 8.473799 10.582813 10.336550 10.352189 10.612422 4.352963 5.198960 5.566420 4.805846 2.520052 0.000000 C15H14ClNO3 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 0 277.61839999999984 AuxInfo=1/0/N:18,19,20,16,10,11,15,17,14,8,9,6,7,12,13,1,5,3,4,2/E:(5,6)(10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,14.3,15.3,18.1,19.1/rA:34ClOO1O1NCCCCCCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s2s7;s8;s9s10;s3s5s6;s4s5s7;s5;s14;s14;s1s15;s15;s16;s17s19;s6;s7;s8;s9;s10;s10;s11;s11;s16;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6961117 0.1864837 0.1698998 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= 10341 LenP2D= 33675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.64D-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= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1318.91426231291 -1318.62838489035 0.285877422563 -1319.18242570012 -0.554040809767 -1319.28548992608 -0.103064225967 -1319.31028345701 -0.024793530924 -1319.32056829425 -0.010284837243 -1319.32129654331 -0.000728249054 -1319.32133456603 -0.000038022728 -1319.32134052685 -0.000005960821 -1319.32161124513 -0.000270718277 -1319.32160999673 0.000001248403 -1319.32161193707 -0.000001940347 -1319.32161201896 -0.000000081885 -1319.32161206870 -0.000000049740 -1319.32161207234 -0.000000003638 -1319.32161207278 -0.000000000445 -1319.32161207280 -0.000000000016 -1319.32161207277 0.000000000025 -1319.32161207 18 1.313931740234e+03 -6.474359755926e+03 2.152483806712e+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=397728655. 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= 1.22D-14 1.00D-09 XBig12= 3.19D+02 6.59D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 9.25D+01 1.80D+00. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 4.55D-01 7.70D-02. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.92D-04 1.33D-03. 84 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 4.37D-08 1.90D-05. 12 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 5.15D-12 1.79D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.98D-15 3.33D-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 176.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.373 0.434 174.309 -1.998 -1.296 124.520 352.811 -15.163 360.023 -8.280 -21.029 247.134 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3053.800S 2017-06-17T21:07:53.000+02:00 -100.70255 -18.78498 -18.77108 -18.77027 -14.07253 -10.03093 -10.03013 -9.97554 -9.97527 -9.96947 -9.96426 -9.94488 -9.94467 -9.94032 -9.92431 -9.92192 -9.92155 -9.92155 -9.92140 -9.89044 -9.18159 -7.00725 -6.99374 -6.99328 -0.99442 -0.97457 -0.96916 -0.89412 -0.81570 -0.77803 -0.75541 -0.72581 -0.70965 -0.70868 -0.67719 -0.63163 -0.62498 -0.59691 -0.57219 -0.54441 -0.54291 -0.53781 -0.51490 -0.49123 -0.46877 -0.45308 -0.44609 -0.43390 -0.43311 -0.42155 -0.39732 -0.39040 -0.38921 -0.38414 -0.38095 -0.37905 -0.37443 -0.36688 -0.35632 -0.35109 -0.33616 -0.33577 -0.33199 -0.33015 -0.32721 -0.32458 -0.30298 -0.30054 -0.29365 -0.26831 -0.26255 -0.24555 -0.23565 -0.23344 -0.22220 -0.22144 -0.08139 -0.06230 -0.04767 -0.03570 -0.01571 0.03310 0.05381 0.07257 0.07644 0.08447 0.08980 0.09550 0.09676 0.10347 0.11450 0.12121 0.12443 0.12880 0.13591 0.14097 0.14507 0.15067 0.15600 0.16012 0.17090 0.17323 0.18630 0.18697 0.18989 0.19958 0.20665 0.21291 0.22035 0.23650 0.24133 0.24679 0.25366 0.26002 0.26866 0.27476 0.28232 0.28730 0.28988 0.30065 0.31132 0.32252 0.32487 0.33068 0.33645 0.34145 0.34762 0.35182 0.35959 0.36142 0.36705 0.37165 0.37876 0.38632 0.39287 0.39739 0.40161 0.40523 0.41018 0.42069 0.42580 0.43909 0.44289 0.44804 0.46246 0.47420 0.47486 0.48333 0.49621 0.50599 0.51492 0.51593 0.52298 0.53537 0.56481 0.57932 0.58944 0.60768 0.61444 0.63121 0.65019 0.65527 0.68177 0.69066 0.70149 0.70806 0.73920 0.74872 0.77381 0.77468 0.79577 0.80396 0.82214 0.83391 0.84632 0.87411 0.90043 0.90953 0.91344 0.92519 0.93076 0.93733 0.95612 0.97861 0.99766 1.02007 1.04000 1.04259 1.05047 1.06499 1.07395 1.09310 1.09577 1.11595 1.12413 1.13917 1.17060 1.17622 1.21360 1.21778 1.22728 1.26850 1.30142 1.32556 1.34736 1.43703 1.45361 1.49830 1.52019 1.64699 1.73500 1.76803 5.88229 5.91379 5.92914 8.83546 22.28513 22.37847 22.45436 22.50571 22.54299 22.56458 22.58116 22.58483 22.62592 22.63810 22.64321 22.64694 22.66781 22.69016 22.77841 31.52078 41.49658 41.54655 41.56218 217.74062 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 O O N 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 -0.061946 -0.245355 -0.178469 -0.183012 -0.332792 -0.239524 -0.251529 -0.152618 -0.149108 -0.441216 -0.438672 0.093863 0.116161 0.414275 0.381271 -0.350940 -0.253465 -0.800525 -0.223387 -0.246071 0.273616 0.275613 0.281599 0.279786 0.248726 0.212352 0.212214 0.248325 0.250617 0.268571 0.253853 0.242105 0.237295 0.258387 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 O O N C C C C C C C C C C C C C C C -0.061946 -0.245355 -0.178469 -0.183012 -0.332792 0.034092 0.024084 0.128981 0.130677 0.019862 0.021866 0.093863 0.116161 0.414275 0.381271 -0.100322 -0.253465 -0.035997 0.013908 0.012316 0.00000 -1.81448937e+00 6.30739671e-01 4.62892612e-01 2.29372686e+02 4.33569532e-01 1.74308759e+02 -1.99788533e+00 -1.29578831e+00 1.24519770e+02 -0.9003 0.0020 0.0025 0.0025 5.7596 9.2019 36.5416 40.4544 60.0782 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 36.4996 40.4460 60.0761 73.8114 126.2011 135.4505 157.8430 164.2280 182.6612 215.7363 224.3820 249.1893 266.0103 297.1822 311.7202 354.9658 384.1416 463.9379 473.2455 497.3503 507.3658 532.8665 548.2418 575.6909 593.4882 620.5499 639.7425 667.5521 705.7605 759.5040 761.7329 782.8054 786.3005 791.2191 798.1879 802.2712 861.6423 880.0855 899.7638 900.8090 904.8299 927.0351 962.1407 969.2889 970.4977 981.2496 1015.2170 1031.8545 1034.3649 1041.0842 1050.2250 1074.4473 1109.0692 1137.2352 1164.5393 1168.7271 1178.0821 1185.6980 1199.8758 1202.8211 1217.1232 1223.9310 1232.8126 1236.7320 1240.6104 1276.4621 1282.5771 1290.9133 1311.8120 1340.7939 1366.8766 1406.1007 1430.7715 1455.2473 1462.3590 1473.7640 1478.8100 1481.4423 1573.8580 1607.4721 1635.0475 1697.5657 2989.8764 3022.7732 3035.4015 3065.0017 3074.2791 3077.9361 3083.0990 3104.4699 3105.9047 3125.9686 3133.0923 3150.1102 3167.5914 3181.1414 7.0024 6.0616 5.3610 4.5886 9.0099 4.3012 1.2148 6.0314 3.9703 4.1120 6.5833 2.1177 4.5384 4.2060 4.9606 4.5050 8.0357 5.6209 5.6975 4.4481 3.2952 6.1376 5.6473 7.9831 4.6517 7.7172 6.8392 5.9964 2.6759 5.7923 2.9158 4.9757 2.3697 1.8963 4.8704 3.7429 2.0754 2.6524 3.8324 1.5176 3.1668 3.3627 3.2531 2.3626 1.5127 1.6933 1.7878 2.2494 1.7655 2.0174 2.0110 2.1307 1.4299 1.8806 2.2655 3.0714 1.8071 1.3065 1.2983 1.3597 2.1032 2.0884 1.5504 1.2506 1.4257 1.5901 1.5564 1.5397 1.4417 4.5432 8.4226 1.2220 2.3576 2.4884 1.0823 1.2339 1.0950 1.1158 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