Gaussian 09 GINC-KIMIK2035 CBGUSER 000192138 EM64L-G09RevD.01 19-Oct-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 242.12079999999986 0 1 AuxInfo=1/0/N:16,17,14,13,12,15,11,9,8,10,18,7,4,3,2,5,6,1/E:(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,11.3,16.1,17.1/rA:31OOOOO1O1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s7s8;s4s9;s1s11;s7;s7;s13;s14;s15s16;s5s6s15;s8;s9;s10;s11;s12;s12;s2;s3;s13;s14;s4;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5419.inp" -scrdir="/scratch/" chk=000192138.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192138 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 10 12 8 25 9 26 11 29 18 18 10 13 14 9 10 19 11 20 21 12 22 23 24 15 27 16 28 17 18 17 30 31 1.4397 1.4461 1.4301 0.9935 1.4175 0.9996 1.4281 0.9889 1.2272 1.2223 1.5045 1.3844 1.3859 1.5527 1.5522 1.1136 1.5478 1.1182 1.1224 1.5297 1.1191 1.104 1.111 1.3857 1.1162 1.3909 1.1007 1.3911 1.6196 1.4058 1.0928 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 9 11 10 10 13 2 2 2 9 9 10 3 3 3 8 8 11 1 1 1 7 7 8 4 4 4 9 9 12 1 1 1 11 11 23 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 5 5 6 1 2 3 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 25 26 29 13 14 14 9 10 19 10 19 19 8 11 20 11 20 20 7 8 21 8 21 21 9 12 22 12 22 22 11 23 24 23 24 24 15 27 27 16 28 28 17 18 18 17 30 30 16 31 31 6 15 15 113.8521 110.4329 110.659 110.627 119.309 120.2674 120.4186 108.4386 101.971 110.0353 112.5527 110.6089 112.8212 107.8141 109.6631 103.8756 113.122 109.6414 112.231 103.1795 110.7463 110.1997 111.783 109.2682 111.3678 107.8593 111.6271 102.5557 111.7363 110.5672 112.0624 109.8266 110.0888 101.2162 113.0171 112.2866 109.7774 119.6572 119.9777 120.3648 120.0016 118.1413 121.8571 121.0921 117.7578 121.1451 120.1117 119.4366 120.4517 118.7097 119.0798 122.2104 136.3329 111.3584 112.3066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 10 25 25 25 26 26 26 29 29 29 13 13 13 14 14 14 10 10 14 14 10 10 13 13 2 2 2 10 10 10 19 19 19 2 2 2 9 9 9 19 19 19 3 3 3 8 8 8 20 20 20 4 4 4 9 9 9 22 22 22 7 7 27 27 7 7 28 28 13 13 18 18 13 13 17 17 14 14 30 30 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 10 10 10 12 12 12 8 8 8 9 9 9 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 7 8 21 11 23 24 9 10 19 8 11 20 9 12 22 1 8 21 1 8 21 15 27 15 27 16 28 16 28 3 11 20 3 11 20 3 11 20 1 7 21 1 7 21 1 7 21 4 12 22 4 12 22 4 12 22 1 23 24 1 23 24 1 23 24 17 18 17 18 17 30 17 30 16 31 16 31 5 6 5 6 15 31 15 31 179.3916 -60.8556 62.8219 64.1801 -60.8795 -176.9722 -69.6138 171.4414 51.4852 90.1222 -33.4392 -153.5792 81.3961 -41.7172 -161.8669 167.4099 48.3732 -75.3617 -13.3939 -132.4306 103.8345 -179.7522 0.069 1.0529 -179.126 -179.5679 0.3956 -0.3807 179.5828 84.55 -154.0162 -27.9162 -163.413 -41.9792 84.1208 -36.1943 85.2395 -148.6605 164.3023 -81.2454 41.2987 48.3167 162.769 -74.6869 -77.7167 36.7356 159.2797 42.4214 165.4681 -68.9764 -77.9647 45.0819 170.6374 157.3294 -79.6239 45.9316 66.5165 -170.1254 -45.2752 -54.3624 68.9957 -166.1541 -179.089 -55.731 69.1193 -1.0812 178.1129 179.0984 -1.7076 -0.2757 179.7356 179.7622 -0.2265 0.4284 -179.4921 -178.7383 1.3413 -4.4187 176.0173 174.7749 -4.7891 0.2519 -179.8302 -179.7595 0.1583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8098 LenP2D= 26833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.18D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00321 0.00468 0.00646 0.00940 0.01122 0.01311 0.01338 0.01380 0.01511 0.01736 0.01999 0.02018 0.02063 0.02112 0.02151 0.02394 0.02921 0.03172 0.04535 0.04798 0.05131 0.05156 0.05491 0.05670 0.05780 0.06395 0.06811 0.07122 0.07413 0.08305 0.09089 0.10464 0.10606 0.11661 0.12539 0.14651 0.14755 0.15341 0.15969 0.16020 0.16146 0.16534 0.16788 0.17330 0.17514 0.18191 0.20122 0.20881 0.21591 0.22645 0.23553 0.24079 0.24833 0.25759 0.26242 0.26952 0.27988 0.28161 0.30308 0.31381 0.31731 0.31856 0.32354 0.32437 0.32612 0.33231 0.33459 0.33608 0.34483 0.34647 0.35990 0.39602 0.40740 0.40974 0.41899 0.42840 0.43955 0.45514 0.46941 0.47462 0.47949 0.48228 0.49093 0.49940 0.77744 0.81323 RFO step: Lambda=-1.84088347D-07. 1 2 0.00063110 0.00000029 0.00000026 0.00000009 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 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 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 2.76093 2.80901 2.74173 1.87550 2.76184 1.88373 2.79225 1.87635 2.45711 2.42981 2.81319 2.60754 2.61650 2.93132 2.92192 2.10420 2.92438 2.08996 2.09660 2.90139 2.08425 2.09531 2.07981 2.65078 2.06557 2.64361 2.05887 2.67379 2.92638 2.67968 2.06640 2.06979 1.93435 1.89501 1.86405 1.89718 2.06679 2.09720 2.11850 1.93783 1.86378 1.94322 1.91671 1.90195 1.89975 1.90175 1.94272 1.84229 1.95260 1.89480 1.92583 1.87261 1.90941 1.93837 1.96093 1.87506 1.90750 1.90158 1.95387 1.82804 1.92903 1.91782 1.93086 1.91700 1.91404 1.82817 1.94113 1.94567 1.91451 2.10272 2.09004 2.09038 2.08723 2.03124 2.16423 2.07721 2.07141 2.13303 2.09228 2.06993 2.12089 2.08560 2.04613 2.15140 2.30832 1.96745 2.00706 3.01855 -1.13295 0.97413 1.11524 -1.02303 -3.07647 -0.90024 -2.98932 1.22228 1.52523 -0.63623 -2.72591 1.50637 -0.63257 -2.72558 -2.65448 1.52947 -0.56902 0.52641 -1.57282 2.61188 -3.05286 0.09893 0.04893 -3.08246 3.06388 -0.11017 -0.03722 3.07191 1.17454 -2.95305 -0.82366 -3.05144 -0.89584 1.23355 -0.97195 1.18364 -2.97015 3.11152 -1.09385 0.98575 1.00887 3.08668 -1.11690 -1.07197 1.00584 3.08545 0.86076 3.01458 -1.13275 -1.27156 0.88226 3.01811 2.90013 -1.22923 0.90662 1.15524 -3.00579 -0.86308 -0.96800 1.15415 -2.98633 -3.09620 -0.97405 1.16866 0.00111 -3.08229 3.13250 0.04910 -0.02394 3.13192 -3.13046 0.02540 -0.06091 3.09153 3.02034 -0.11041 0.23515 -2.93171 -2.84630 0.27003 0.07259 -3.08053 -3.08370 0.04637 0.00000 -0.00003 0.00000 0.00000 -0.00005 -0.00002 -0.00002 0.00003 -0.00012 0.00007 0.00004 -0.00007 0.00000 0.00005 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00004 0.00003 -0.00003 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00005 0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00004 0.00005 -0.00012 0.00007 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00003 0.00000 -0.00008 -0.00005 -0.00003 0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00016 0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00006 0.00007 0.00001 -0.00003 0.00001 0.00004 -0.00005 0.00004 -0.00003 -0.00004 0.00004 0.00013 0.00001 -0.00009 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0.00016 -0.00017 0.00011 -0.00028 0.00007 0.00013 0.00000 0.00020 0.00005 -0.00013 -0.00006 -0.00004 -0.00003 0.00025 -0.00023 0.00005 -0.00003 -0.00002 0.00009 -0.00023 0.00010 -0.00003 0.00008 -0.00006 -0.00009 -0.00005 0.00015 0.00021 -0.00059 0.00038 0.00018 0.00000 0.00017 0.00003 0.00006 -0.00001 0.00085 0.00092 0.00085 0.00105 0.00090 0.00077 -0.00162 -0.00127 -0.00141 0.00004 0.00025 0.00015 -0.00042 -0.00021 -0.00031 -0.00010 0.00001 0.00038 0.00048 0.00018 0.00023 -0.00029 -0.00025 -0.00114 -0.00081 -0.00081 -0.00099 -0.00066 -0.00066 -0.00107 -0.00074 -0.00074 0.00026 0.00015 0.00012 0.00023 0.00012 0.00009 0.00028 0.00017 0.00014 0.00116 0.00087 0.00090 0.00083 0.00055 0.00058 0.00104 0.00075 0.00078 -0.00031 -0.00015 -0.00034 -0.00020 -0.00004 -0.00023 -0.00020 -0.00003 -0.00022 -0.00006 0.00063 -0.00016 0.00053 -0.00011 0.00010 -0.00016 0.00005 -0.00034 -0.00039 -0.00106 -0.00111 -0.00013 -0.00033 0.00058 0.00037 0.00042 0.00047 0.00020 0.00025 2.76099 2.80887 2.74172 1.87552 2.76170 1.88370 2.79222 1.87640 2.45709 2.42973 2.81322 2.60738 2.61654 2.93145 2.92174 2.10421 2.92440 2.08993 2.09657 2.90138 2.08426 2.09532 2.07983 2.65079 2.06564 2.64358 2.05890 2.67377 2.92622 2.67970 2.06638 2.06982 1.93447 1.89494 1.86394 1.89729 2.06664 2.09740 2.11847 1.93783 1.86398 1.94314 1.91655 1.90199 1.89974 1.90194 1.94292 1.84201 1.95251 1.89460 1.92598 1.87264 1.90927 1.93847 1.96083 1.87500 1.90765 1.90174 1.95370 1.82815 1.92876 1.91789 1.93099 1.91700 1.91423 1.82823 1.94100 1.94562 1.91447 2.10270 2.09029 2.09015 2.08728 2.03120 2.16421 2.07730 2.07118 2.13313 2.09225 2.07001 2.12083 2.08551 2.04608 2.15154 2.30852 1.96686 2.00744 3.01873 -1.13295 0.97430 1.11527 -1.02297 -3.07648 -0.89939 -2.98841 1.22313 1.52628 -0.63534 -2.72514 1.50475 -0.63384 -2.72699 -2.65444 1.52972 -0.56887 0.52599 -1.57303 2.61156 -3.05296 0.09894 0.04931 -3.08198 3.06407 -0.10994 -0.03751 3.07167 1.17340 -2.95386 -0.82447 -3.05243 -0.89650 1.23289 -0.97302 1.18290 -2.97089 3.11179 -1.09370 0.98588 1.00910 3.08679 -1.11681 -1.07169 1.00601 3.08559 0.86192 3.01545 -1.13185 -1.27073 0.88281 3.01869 2.90117 -1.22848 0.90740 1.15493 -3.00594 -0.86342 -0.96820 1.15411 -2.98656 -3.09639 -0.97408 1.16844 0.00106 -3.08166 3.13234 0.04963 -0.02405 3.13202 -3.13062 0.02545 -0.06124 3.09114 3.01928 -0.11152 0.23502 -2.93205 -2.84572 0.27040 0.07301 -3.08006 -3.08350 0.04662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000023 0.002509 0.000631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.099223e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 10 12 8 25 9 26 11 29 18 18 10 13 14 9 10 19 11 20 21 12 22 23 24 15 27 16 28 17 18 17 30 31 1.461 1.4865 1.4509 0.9925 1.4615 0.9968 1.4776 0.9929 1.3002 1.2858 1.4887 1.3799 1.3846 1.5512 1.5462 1.1135 1.5475 1.106 1.1095 1.5353 1.1029 1.1088 1.1006 1.4027 1.0931 1.3989 1.0895 1.4149 1.5486 1.418 1.0935 1.0953 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 8 9 11 10 10 13 2 2 2 9 9 10 3 3 3 8 8 11 1 1 1 7 7 8 4 4 4 9 9 12 1 1 1 11 11 23 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 5 5 6 1 2 3 4 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 25 26 29 13 14 14 9 10 19 10 19 19 8 11 20 11 20 20 7 8 21 8 21 21 9 12 22 12 22 22 11 23 24 23 24 24 15 27 27 16 28 28 17 18 18 17 30 30 16 31 31 6 15 15 110.8303 108.576 106.8024 108.7006 118.4186 120.1607 121.3813 111.0293 106.7868 111.3384 109.8193 108.9738 108.8475 108.9623 111.3098 105.5553 111.8755 108.5639 110.342 107.2926 109.401 111.0603 112.3529 107.4332 109.2915 108.9524 111.9484 104.7389 110.5255 109.8828 110.6299 109.8361 109.6662 104.7466 111.2186 111.4789 109.6935 120.4772 119.7502 119.77 119.5892 116.3812 124.0012 119.0156 118.6829 122.2135 119.8787 118.5982 121.5179 119.4964 117.2345 123.266 132.2568 112.7267 114.9959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 12 12 12 10 10 10 25 25 25 26 26 26 29 29 29 13 13 13 14 14 14 10 10 14 14 10 10 13 13 2 2 2 10 10 10 19 19 19 2 2 2 9 9 9 19 19 19 3 3 3 8 8 8 20 20 20 4 4 4 9 9 9 22 22 22 7 7 27 27 7 7 28 28 13 13 18 18 13 13 17 17 14 14 30 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 10 10 10 12 12 12 8 8 8 9 9 9 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 7 8 21 11 23 24 9 10 19 8 11 20 9 12 22 1 8 21 1 8 21 15 27 15 27 16 28 16 28 3 11 20 3 11 20 3 11 20 1 7 21 1 7 21 1 7 21 4 12 22 4 12 22 4 12 22 1 23 24 1 23 24 1 23 24 17 18 17 18 17 30 17 30 16 31 16 31 5 6 5 6 15 31 15 172.9503 -64.9135 55.8134 63.8987 -58.6156 -176.2689 -51.5801 -171.2757 70.0316 87.3891 -36.4535 -156.183 86.3089 -36.2437 -156.1642 -152.0905 87.6321 -32.6023 30.1614 -90.1161 149.6495 -174.9159 5.6685 2.8036 -176.6121 175.5476 -6.3121 -2.1326 176.0077 67.2963 -169.1972 -47.1922 -174.8344 -51.3279 70.6772 -55.6887 67.8178 -170.1771 178.2771 -62.6731 56.4796 57.8038 176.8535 -63.9938 -61.4194 57.6303 176.783 49.318 172.7228 -64.902 -72.8548 50.5499 172.9252 166.1653 -70.4299 51.9453 66.1906 -172.2193 -49.451 -55.4623 66.1278 -171.1038 -177.399 -55.8089 66.9595 0.0637 -176.6022 179.4792 2.8134 -1.3718 179.4458 -179.3621 1.4554 -3.4897 177.1314 173.053 -6.3259 13.4729 -167.9748 -163.0808 15.4715 4.1592 -176.5014 -176.6829 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.12079999999986 AuxInfo=1/0/N:16,17,14,13,12,15,11,9,8,10,18,7,4,3,2,5,6,1/E:(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,11.3,16.1,17.1/rA:31OOOOO1O1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s7s8;s4s9;s1s11;s7;s7;s13;s14;s15s16;s5s6s15;s8;s9;s10;s11;s12;s12;s2;s3;s13;s14;s4;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.600083 0.000000 4.090090 3.043176 0.000000 2.942575 4.476603 2.648737 0.000000 6.254802 4.223406 6.771071 7.756125 0.000000 7.053058 6.042229 8.434097 8.852519 2.273783 0.000000 2.307367 3.018014 4.866497 4.604914 4.097444 4.762872 0.000000 2.462783 1.430121 2.401360 3.132731 4.932797 6.403984 2.531016 0.000000 2.892133 2.420877 1.417451 2.406477 6.404135 7.953524 3.893222 1.552664 0.000000 1.439701 2.318504 3.774767 3.620760 5.007805 6.087434 1.504490 1.552207 2.582400 0.000000 2.435534 3.763755 2.425168 1.428122 7.482520 8.744849 4.253517 2.587280 1.547829 2.939701 0.000000 1.446067 4.060452 3.766670 2.447456 7.398516 8.401323 3.657116 2.934842 2.547480 2.418181 1.529748 0.000000 3.609398 2.889717 5.264580 5.561426 2.714735 3.605000 1.384419 2.971676 4.505565 2.493851 5.226592 4.862385 0.000000 2.557483 4.376921 5.852239 4.991408 4.946273 5.008142 1.385932 3.682623 4.870330 2.507239 4.846454 3.993123 2.404239 0.000000 4.684605 4.201206 6.500683 6.654475 2.361537 2.370622 2.394853 4.288125 5.830593 3.769281 6.474843 6.041737 1.385715 2.771904 0.000000 3.940148 5.342452 6.996788 6.198376 4.765885 4.209050 2.404831 4.818538 6.126876 3.785991 6.182050 5.374581 2.782401 1.390905 2.406293 0.000000 4.838757 5.280705 7.289371 6.952000 3.632600 2.805321 2.789232 5.075589 6.547043 4.293660 6.904534 6.277490 2.417903 2.423399 1.391084 1.405810 0.000000 6.146126 4.834825 7.297180 7.879577 1.227200 1.222289 3.863803 5.275430 6.816223 5.063995 7.694110 7.430089 2.575615 4.390597 1.619595 3.910576 2.624639 0.000000 2.915264 2.092020 2.508671 3.095354 4.721904 6.075621 2.677847 1.113588 2.206363 2.233890 3.062925 3.561445 2.958506 3.679586 4.077661 4.640442 4.814727 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13230 0.85939 0.93808 0.91318 1.00360 1.12548 1.31503 0.21116 0.35079 0.44665 1.13228 0.85952 0.93952 0.92238 1.26737 0.98807 1.20807 0.47555 0.22052 0.43678 1.13227 0.85954 0.94043 0.90112 1.28809 1.15418 1.02484 0.48306 0.40035 0.23767 1.13229 0.85951 0.94252 0.90363 1.16140 1.25316 1.04791 0.38174 0.45601 0.29586 1.13240 0.85934 0.96202 0.83740 1.23364 1.10776 1.08234 0.43439 0.26242 0.42028 1.13241 0.85932 0.96310 0.83777 1.10722 1.25240 1.06358 0.27259 0.43285 0.39875 1.15930 0.83090 0.84234 0.70095 1.00091 1.01075 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0.50785 0.23264 0.47407 0.13826 0.46844 0.16292 0.48051 0.14952 0.50075 0.19284 0.48208 0.15770 0.51151 0.24126 0.50028 0.19014 -12.5187 7.4416 -3.1603 14.9024 -150.7821 -105.2682 -100.3629 17.3593 -2.2861 2.3495 -31.9777 13.5362 18.4415 17.3593 -2.2861 2.3495 -190.4908 59.7881 -2.9624 5.8244 101.8933 -82.0461 -11.3534 4.3559 -0.0415 18.5544 -6220.5868 -1246.6691 -375.4501 171.8611 -320.4402 6.3974 75.8890 -252.7871 35.5932 -1176.4533 -891.4180 -296.8028 63.9280 -69.8348 -9.7997 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 0 242.12079999999986 AuxInfo=1/0/N:16,17,14,13,12,15,11,9,8,10,18,7,4,3,2,5,6,1/E:(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,11.3,16.1,17.1/rA:31OOOOO1O1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s7s8;s4s9;s1s11;s7;s7;s13;s14;s15s16;s5s6s15;s8;s9;s10;s11;s12;s12;s2;s3;s13;s14;s4;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.695988 0.000000 4.206031 2.964006 0.000000 3.000803 4.452803 2.805756 0.000000 6.194874 4.906370 7.800157 8.574289 0.000000 7.148173 6.022021 8.912216 9.421124 2.364827 0.000000 2.375665 2.911549 4.968431 4.759793 4.108257 4.805069 0.000000 2.454826 1.450863 2.452656 3.102743 5.672955 6.683708 2.521452 0.000000 2.902799 2.475155 1.461503 2.462392 6.888767 8.133852 3.872748 1.551187 0.000000 1.461023 2.406569 3.812540 3.656400 4.995451 6.098798 1.488676 1.546211 2.534436 0.000000 2.473000 3.838101 2.484881 1.477594 7.800032 8.975939 4.312730 2.567056 1.547513 2.932726 0.000000 1.486463 4.212304 3.828047 2.497291 7.223908 8.436376 3.712862 2.933451 2.533424 2.426668 1.535347 0.000000 3.614602 3.056823 5.680180 5.969531 2.739213 3.650176 1.379851 3.293296 4.660463 2.464817 5.372817 4.811652 0.000000 2.710816 3.955928 5.648676 4.890029 4.966337 5.074125 1.384591 3.342321 4.666123 2.490876 4.821153 4.189165 2.410565 0.000000 4.758296 4.160324 6.872480 7.096023 2.375821 2.394598 2.415587 4.502168 5.957535 3.763996 6.654688 6.073663 1.402731 2.813046 0.000000 4.092404 4.867873 6.845599 6.197248 4.796360 4.279738 2.405615 4.535169 5.958533 3.772245 6.205434 5.576604 2.794508 1.398940 2.447146 0.000000 4.953726 4.938942 7.375014 7.186673 3.672520 2.864031 2.789300 5.006022 6.507210 4.274845 7.007759 6.400002 2.427965 2.438090 1.414911 1.418025 0.000000 6.113345 5.006870 7.906270 8.458550 1.300247 1.285798 3.818921 5.657416 7.043778 5.000240 7.889762 7.325545 2.539866 4.358168 1.548576 3.884046 2.595400 0.000000 2.708902 2.126166 2.661129 2.835139 6.210398 6.852890 2.750229 1.113496 2.183857 2.177851 2.868528 3.357450 3.694557 3.116593 4.686530 4.237096 4.896030 5.970675 0.000000 3.398391 2.622760 2.055736 3.414628 6.683248 8.207721 4.221714 2.172937 1.105958 2.845832 2.192679 2.871641 4.770121 5.238210 6.131568 6.503621 6.884066 7.041200 3.084677 0.000000 2.128498 2.618522 4.155156 4.345282 4.649635 6.145684 2.106353 2.180640 2.798795 1.109471 3.296683 2.662636 2.562832 3.327842 3.951946 4.484042 4.742260 4.935945 3.094299 2.661291 0.000000 3.435275 4.635347 2.784328 2.056449 8.641792 9.956212 5.343661 3.516264 2.184542 3.911199 1.102935 2.183350 6.336624 5.902436 7.658515 7.292498 8.074683 8.832124 3.882382 2.479461 4.075654 0.000000 2.132683 4.364247 4.220117 3.456657 6.978987 8.455632 3.989106 3.338429 2.846566 2.670244 2.195217 1.108789 4.852591 4.716039 6.177074 6.058769 6.701415 7.268602 4.034001 2.743713 2.423655 2.518229 0.000000 2.062458 5.252056 4.651458 2.702849 8.064684 9.164994 4.431358 3.910147 3.498166 3.335354 2.192271 1.100590 5.615055 4.638864 6.786802 5.981558 6.950291 8.098835 4.141544 3.898243 3.634914 2.588723 1.806427 0.000000 4.430926 0.992471 2.553029 4.578884 5.663875 6.715219 3.851276 2.001854 2.586097 3.275577 4.076189 4.759219 4.000678 4.785452 5.010185 5.666605 5.745240 5.771663 2.452097 2.747807 3.496488 4.747644 4.949283 5.787147 0.000000 4.275211 3.594597 0.996828 2.243706 8.406666 9.332735 5.230229 2.830975 1.992973 4.143701 2.474167 3.911343 6.106317 5.680317 7.234149 6.872828 7.558055 8.386050 2.668333 2.844856 4.680095 2.797308 4.521852 4.557706 3.233026 0.000000 3.964495 2.843419 5.556996 6.222869 2.394466 3.968915 2.143736 3.364269 4.534539 2.657566 5.406474 4.907921 1.093054 3.394725 2.164488 3.886998 3.421279 2.720325 4.034634 4.395587 2.327169 6.257543 4.733607 5.817601 3.757525 6.141810 0.000000 2.291237 4.347552 5.450998 4.185985 5.999332 6.156147 2.108250 3.396659 4.487268 2.637973 4.327638 3.695929 3.365731 1.089508 3.899542 2.201979 3.452207 5.442117 3.007489 5.196475 3.601861 5.392735 4.415933 3.951612 5.093909 5.323820 4.246349 0.000000 2.543762 4.389498 3.370391 0.992924 8.171821 8.829551 4.187061 2.982543 2.851813 3.318075 2.027307 2.523521 5.480179 4.096675 6.498060 5.359749 6.439831 7.932798 2.503386 3.856946 4.181352 2.858247 3.598905 2.657189 4.655326 2.836519 5.892097 3.304331 0.000000 4.708562 5.792106 7.527520 6.590177 5.783478 4.977144 3.387427 5.339295 6.703848 4.637492 6.797576 6.172264 3.887381 2.148768 3.448775 1.093489 2.197205 4.783156 4.878261 7.346792 5.428623 7.882837 6.762132 6.423084 6.532659 7.429571 4.979453 2.532368 5.673408 0.000000 6.030552 5.876737 8.366671 8.208151 4.009300 2.516749 3.882927 6.039925 7.559855 5.366657 8.084533 7.485772 3.403146 3.450045 2.149430 2.216830 1.095288 2.765024 5.876790 7.937298 5.809410 9.157128 7.788297 8.007412 6.628622 8.534660 4.303028 4.396172 7.434705 2.590865 0.000000 0.9049482 0.2136376 0.1939385 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8043 LenP2D= 26576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.22D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -931.453191054374 -929.385400416781 2.067790637593 -931.242147042427 -1.856746625645 -929.473871110618 1.768275931809 -931.839648398201 -2.365777287583 -931.840698403510 -0.001050005309 -931.847174905149 -0.006476501640 -931.848661512409 -0.001486607260 -931.848916552351 -0.000255039942 -931.848962187841 -0.000045635490 -931.848974263744 -0.000012075902 -931.848978630143 -0.000004366399 -931.848987972100 -0.000009341957 -931.848987921192 0.000000050908 -931.848988254478 -0.000000333286 -931.848988379826 -0.000000125347 -931.848988393253 -0.000000013427 -931.848988393703 -0.000000000450 -931.848988393953 -0.000000000249 -931.848988393980 -0.000000000027 -931.848988393978 0.000000000002 -931.848988394 21 9.285126153381e+02 -4.936776370051e+03 1.698877186942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.92522379e+00 2.92775297e+00 -1.24335339e+00 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 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007662462 0.006036509 0.006422017 0.010628288 -0.027957879 -0.002799998 -0.010819772 -0.023012254 0.022205828 -0.003366937 0.011100729 0.029552227 -0.026489469 -0.083560800 -0.010439589 0.077359388 0.030185919 0.025297483 0.003090131 -0.001040136 -0.002513316 0.001510528 0.006127724 -0.012957991 -0.001688101 0.006501880 -0.011247266 0.001138830 0.008078738 0.005117703 -0.013251719 -0.006575094 -0.022758530 -0.013225905 0.011107723 -0.004354761 -0.009982746 -0.010399581 -0.005757886 -0.010742126 0.006509753 -0.004130136 0.018250153 -0.019226189 0.004066159 0.002671050 0.008606000 0.002599177 0.007561955 0.012593318 0.003776289 -0.051491269 0.051755111 -0.014700818 -0.003340269 0.007332197 -0.002379154 0.005437742 0.010739624 0.002353912 0.000041740 -0.003504058 0.008811176 0.011144692 0.000147485 -0.003412326 -0.002184553 -0.002677671 -0.002753723 -0.005718668 -0.007786462 -0.003177033 0.000476764 0.001370445 -0.002508084 0.001362067 0.001558311 -0.005892313 0.001530974 0.014306955 0.002436717 0.004446675 -0.009010848 0.000724068 0.002569578 0.003130707 0.000781001 -0.002663552 0.001364418 -0.000524360 -0.001917930 -0.003802571 -0.001836472 0.083560800 0.017362910 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -931.874844462601 -931.874880464937 -0.000036002337 -931.874878588406 0.000001876531 -931.874880984002 -0.000002395595 -931.874881126362 -0.000000142360 -931.874881192695 -0.000000066334 -931.874881248715 -0.000000056020 -931.874881249173 -0.000000000457 -931.874881249249 -0.000000000076 -931.874881249291 -0.000000000042 -931.874881249 10 9.277289522336e+02 -4.902460241598e+03 1.681989565542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 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 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 -18.848531 -18.821447 -18.806982 -18.804771 -18.681987 -18.677770 -14.137198 -10.061049 -10.014254 -10.013892 -10.012126 -10.005564 -10.001161 -9.989566 -9.963026 -9.957922 -9.952293 -9.943270 -1.034276 -0.996425 -0.985817 -0.964605 -0.962587 -0.901114 -0.825696 -0.799467 -0.767348 -0.754783 -0.746232 -0.667815 -0.649766 -0.634597 -0.610481 -0.587112 -0.552486 -0.533798 -0.513294 -0.506593 -0.490563 -0.486504 -0.482226 -0.474193 -0.465983 -0.455357 -0.442609 -0.434419 -0.428403 -0.410437 -0.394353 -0.391992 -0.362053 -0.360666 -0.343418 -0.337207 -0.332288 -0.329559 -0.325355 -0.306412 -0.300365 -0.294029 -0.283305 -0.279527 -0.265522 -0.255751 -0.169841 -0.158905 -0.150125 -0.126640 -0.092222 -0.035414 -0.018612 0.006800 0.011775 0.025053 0.039113 0.040960 0.063882 0.073619 0.074384 0.080918 0.083984 0.086605 0.093840 0.102104 0.106878 0.112636 0.129640 0.131823 0.139208 0.142513 0.151927 0.160682 0.171800 0.186957 0.190181 0.193589 0.212059 0.225774 0.240896 0.247525 0.259504 0.265441 0.268580 0.275734 0.285086 0.286969 0.295989 0.311531 0.313187 0.314375 0.317411 0.329889 0.340867 0.350599 0.359458 0.362393 0.364833 0.379065 0.385536 0.389306 0.397108 0.407195 0.429308 0.437431 0.443849 0.452546 0.474171 0.501606 0.506985 0.518803 0.525347 0.556118 0.565603 0.579043 0.594444 0.600643 0.607420 0.624938 0.644784 0.655369 0.697665 0.704955 0.727372 0.747622 0.770667 0.774327 0.775652 0.792212 0.797226 0.825982 0.837573 0.846339 0.852165 0.862525 0.878728 0.892311 0.896673 0.914970 0.919048 0.922645 0.939592 0.945340 0.967255 0.974559 0.980134 0.992034 1.011915 1.032571 1.047521 1.059576 1.084691 1.120004 1.143413 1.157710 1.171058 1.185550 1.223078 1.313008 1.346487 1.360810 1.394620 1.461162 1.589793 1.625263 1.639336 1.730347 1.752018 1.833146 22.276338 22.376332 22.443959 22.465958 22.501725 22.537351 22.558855 22.576959 22.583197 22.646025 22.699429 31.421792 41.436276 41.458272 41.487760 41.538839 41.571370 41.628019 29.116917 29.118426 29.117586 29.118080 29.118609 29.118438 22.044768 15.958500 15.957869 15.958470 15.957833 15.957922 15.955341 15.953758 15.954820 15.957447 15.954213 15.952887 2.272539 2.418271 2.468066 2.543153 2.267038 2.483358 2.790877 1.639083 1.790727 1.744118 1.767514 1.708318 1.686163 1.658056 1.671775 1.525673 1.370868 1.545008 1.516437 1.523002 1.474284 1.530184 1.414292 1.579602 1.540257 1.577045 1.444339 1.391084 1.586176 1.410546 1.530896 1.598050 1.490165 2.101896 2.144272 2.156070 1.633268 2.174522 2.098249 1.495617 2.062028 2.384159 2.296269 2.193564 1.569510 2.245623 2.340139 2.310646 2.429801 1.735194 1.552473 1.975143 1.960845 1.841298 2.044822 1.729540 1.610471 1.733815 1.664694 1.652242 1.659646 1.807535 1.716127 1.690311 2.070942 1.497417 1.486884 1.957801 1.493583 1.987491 1.839835 1.878940 1.649772 1.783698 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105.850885 105.843231 105.841868 105.850625 105.841492 9.277289522336D+02 PT7444.700S 2017-10-19T10:11:23.000+02:00 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 O O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.295657 -0.450060 -0.421558 -0.434033 -0.331996 -0.319988 -0.145526 -0.107003 -0.219879 -0.001917 -0.136807 -0.383452 -0.246142 -0.164068 0.079555 -0.201861 -0.274008 0.128666 0.274766 0.272385 0.284122 0.263559 0.221692 0.259505 0.387665 0.368637 0.369972 0.306409 0.360221 0.247226 0.309577 0.00000 -18.67777 -14.13720 -10.06105 -10.01425 -10.01389 -10.01213 -10.00556 -10.00116 -9.98957 -9.96303 -9.95792 -9.95229 -9.94327 -1.03428 -0.99642 -0.98582 -0.96460 -0.96259 -0.90111 -0.82570 -0.79947 -0.76735 -0.75478 -0.74623 -0.66782 -0.64977 -0.63460 -0.61048 -0.58711 -0.55249 -0.53380 -0.51329 -0.50659 -0.49056 -0.48650 -0.48223 -0.47419 -0.46598 -0.45536 -0.44261 -0.43442 -0.42840 -0.41044 -0.39435 -0.39199 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13239 0.85932 0.94252 0.93626 1.02813 1.09234 1.28866 0.24565 0.33485 0.42123 1.13231 0.85947 0.94197 0.92643 1.16295 1.02080 1.26490 0.42051 0.26368 0.44442 1.13235 0.85945 0.94566 0.91979 1.21389 1.13843 1.08493 0.43171 0.39048 0.31867 1.13236 0.85945 0.94602 0.91788 1.16861 1.14727 1.11712 0.40421 0.37617 0.37775 1.13255 0.85921 0.96929 0.87297 1.26040 1.05882 1.04027 0.47376 0.35455 0.33473 1.13253 0.85922 0.96859 0.86912 1.09868 1.17164 1.09814 0.30879 0.45256 0.38908 1.15926 0.83094 0.83998 0.69684 0.99239 1.02335 1.05746 0.08413 0.11517 0.29566 1.17442 0.81403 0.74358 0.52527 0.84873 0.79486 0.91470 0.07134 0.00107 0.17133 1.17442 0.81403 0.73837 0.56057 0.84522 0.87960 0.83279 0.05512 0.15143 0.12327 1.17446 0.81395 0.75121 0.57696 0.76338 0.80964 0.95351 -0.02738 0.05901 0.16547 1.17443 0.81409 0.74376 0.55227 0.93495 0.84102 0.77809 0.19853 0.03808 0.06159 1.17441 0.81409 0.74617 0.64402 0.74016 0.95600 0.89490 0.07337 0.21660 0.12768 1.17446 0.81391 0.77354 0.52409 0.85938 0.89637 0.80791 0.03764 0.16789 0.18574 1.17437 0.81419 0.76662 0.46752 0.98509 0.81753 0.78959 0.09739 0.09277 0.15209 1.17453 0.81373 0.77165 0.51387 0.91927 0.87324 0.76354 -0.05567 -0.04193 0.09857 1.17438 0.81412 0.75562 0.53532 0.89832 0.91737 0.80398 -0.06842 0.15972 0.20978 1.17447 0.81394 0.76501 0.57347 0.95164 0.87046 0.75841 0.14717 0.06000 0.16585 1.17456 0.81406 0.79747 0.17770 0.84607 0.80998 0.81559 0.14279 0.16846 0.14068 0.51151 0.26840 0.51224 0.22317 0.51074 0.22490 0.51219 0.22072 0.51043 0.26436 0.51038 0.22019 0.47398 0.14408 0.47341 0.15822 0.49769 0.16826 0.50881 0.20463 0.48214 0.16209 0.51043 0.24245 0.50159 0.18647 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 O O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.281363 -0.437441 -0.435355 -0.446850 -0.356540 -0.348357 -0.095190 -0.059340 -0.174806 -0.040197 -0.136804 -0.387413 -0.240930 -0.157153 0.169204 -0.200200 -0.280412 0.112630 0.220094 0.264592 0.264360 0.267085 0.225210 0.269431 0.381940 0.368368 0.334045 0.286566 0.355764 0.247120 0.311940 0.00000 -5.54485125e+00 2.47753900e+00 2.75751668e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -14.0936 6.2973 0.7009 15.4524 -160.3729 -104.7149 -98.8556 17.3559 14.3327 1.0231 -39.0584 16.5996 22.4588 17.3559 14.3327 1.0231 -258.5625 33.6799 25.9132 7.1721 95.2008 -0.5622 -28.6890 5.9914 31.8616 -7.8785 -7143.8348 -1016.5651 -489.6182 271.6638 129.6452 -52.3355 -6.8453 -27.2370 -34.9994 -1191.3551 -949.3452 -245.5327 -46.1713 43.2764 20.7636 0 -931.8748812 4.558E-9 3.625E-5 -29.0389744,12.341386,16.6975884,12.9037104,10.6560309,0.7606759 C01 [X(C11H13N1O6)] -5.5448513 2.477539 0.2757517 @ -0.000037712 -0.000024648 0.000002519 -0.000009528 0.000000499 0.000032199 0.000025285 -0.000016419 -0.000028334 0.000016055 0.000028348 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-0.000020259 -0.000002117 242.12079999999986 AuxInfo=1/0/N:16,17,14,13,12,15,11,9,8,10,18,7,4,3,2,5,6,1/E:(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,11.3,16.1,17.1/rA:31OOOOO1O1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s7s8;s4s9;s1s11;s7;s7;s13;s14;s15s16;s5s6s15;s8;s9;s10;s11;s12;s12;s2;s3;s13;s14;s4;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000192138 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H13NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.12079999999986 0 1 AuxInfo=1/0/N:16,17,14,13,12,15,11,9,8,10,18,7,4,3,2,5,6,1/E:(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,11.3,16.1,17.1/rA:31OOOOO1O1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s7s8;s4s9;s1s11;s7;s7;s13;s14;s15s16;s5s6s15;s8;s9;s10;s11;s12;s12;s2;s3;s13;s14;s4;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6708.inp" -scrdir="/scratch/" chk=000192138-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 000192138 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000166 0.000048 0.025336 0.007796 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.525590e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1360.8668245877 206 484 206 67 67 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 31 31 31 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 0 242.12079999999986 AuxInfo=1/0/N:16,17,14,13,12,15,11,9,8,10,18,7,4,3,2,5,6,1/E:(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,11.3,16.1,17.1/rA:31OOOOO1O1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s7s8;s4s9;s1s11;s7;s7;s13;s14;s15s16;s5s6s15;s8;s9;s10;s11;s12;s12;s2;s3;s13;s14;s4;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.695988 0.000000 4.206031 2.964006 0.000000 3.000803 4.452803 2.805756 0.000000 6.194875 4.906370 7.800157 8.574290 0.000000 7.148173 6.022021 8.912215 9.421124 2.364827 0.000000 2.375665 2.911549 4.968431 4.759794 4.108257 4.805069 0.000000 2.454826 1.450863 2.452657 3.102743 5.672954 6.683707 2.521452 0.000000 2.902799 2.475155 1.461503 2.462392 6.888768 8.133852 3.872748 1.551188 0.000000 1.461023 2.406569 3.812539 3.656400 4.995452 6.098798 1.488676 1.546211 2.534436 0.000000 2.472999 3.838101 2.484881 1.477594 7.800032 8.975938 4.312730 2.567056 1.547513 2.932725 0.000000 1.486463 4.212304 3.828047 2.497291 7.223908 8.436376 3.712862 2.933452 2.533424 2.426668 1.535347 0.000000 3.614602 3.056824 5.680180 5.969531 2.739212 3.650175 1.379851 3.293296 4.660463 2.464818 5.372816 4.811652 0.000000 2.710816 3.955928 5.648676 4.890030 4.966337 5.074125 1.384591 3.342321 4.666123 2.490876 4.821153 4.189165 2.410566 0.000000 4.758297 4.160324 6.872480 7.096024 2.375821 2.394597 2.415587 4.502168 5.957536 3.763997 6.654688 6.073664 1.402731 2.813046 0.000000 4.092404 4.867874 6.845599 6.197249 4.796360 4.279738 2.405615 4.535169 5.958534 3.772246 6.205434 5.576604 2.794509 1.398941 2.447147 0.000000 4.953727 4.938942 7.375013 7.186673 3.672520 2.864031 2.789300 5.006021 6.507210 4.274845 7.007759 6.400002 2.427965 2.438090 1.414911 1.418026 0.000000 6.113345 5.006870 7.906269 8.458550 1.300247 1.285798 3.818920 5.657416 7.043778 5.000240 7.889762 7.325545 2.539866 4.358168 1.548575 3.884046 2.595400 0.000000 2.708901 2.126166 2.661129 2.835140 6.210398 6.852890 2.750228 1.113495 2.183857 2.177851 2.868528 3.357450 3.694557 3.116593 4.686530 4.237097 4.896029 5.970675 0.000000 3.398390 2.622759 2.055735 3.414628 6.683248 8.207720 4.221714 2.172936 1.105958 2.845831 2.192679 2.871641 4.770120 5.238210 6.131567 6.503621 6.884065 7.041200 3.084676 0.000000 2.128497 2.618522 4.155156 4.345282 4.649635 6.145684 2.106353 2.180640 2.798796 1.109470 3.296683 2.662636 2.562832 3.327841 3.951946 4.484042 4.742260 4.935944 3.094298 2.661291 0.000000 3.435274 4.635347 2.784329 2.056449 8.641792 9.956212 5.343661 3.516265 2.184542 3.911199 1.102935 2.183350 6.336623 5.902435 7.658515 7.292498 8.074683 8.832124 3.882382 2.479461 4.075655 0.000000 2.132683 4.364247 4.220117 3.456657 6.978988 8.455632 3.989107 3.338429 2.846567 2.670244 2.195217 1.108789 4.852592 4.716039 6.177074 6.058770 6.701415 7.268602 4.034001 2.743713 2.423655 2.518228 0.000000 2.062458 5.252056 4.651458 2.702849 8.064684 9.164994 4.431358 3.910148 3.498167 3.335353 2.192271 1.100590 5.615054 4.638864 6.786802 5.981558 6.950291 8.098835 4.141544 3.898243 3.634914 2.588722 1.806427 0.000000 4.430926 0.992471 2.553029 4.578884 5.663876 6.715219 3.851276 2.001854 2.586097 3.275578 4.076189 4.759219 4.000678 4.785453 5.010186 5.666606 5.745240 5.771663 2.452096 2.747807 3.496488 4.747644 4.949283 5.787147 0.000000 4.275211 3.594597 0.996829 2.243706 8.406666 9.332734 5.230229 2.830975 1.992973 4.143701 2.474167 3.911343 6.106317 5.680317 7.234149 6.872828 7.558055 8.386050 2.668332 2.844856 4.680095 2.797308 4.521852 4.557706 3.233025 0.000000 3.964495 2.843419 5.556995 6.222869 2.394467 3.968916 2.143736 3.364269 4.534540 2.657566 5.406473 4.907921 1.093054 3.394725 2.164489 3.886998 3.421279 2.720325 4.034634 4.395587 2.327168 6.257543 4.733607 5.817600 3.757526 6.141810 0.000000 2.291237 4.347553 5.450998 4.185986 5.999332 6.156147 2.108250 3.396659 4.487269 2.637974 4.327638 3.695930 3.365731 1.089508 3.899542 2.201979 3.452206 5.442116 3.007490 5.196475 3.601861 5.392735 4.415933 3.951612 5.093909 5.323820 4.246349 0.000000 2.543761 4.389498 3.370391 0.992924 8.171821 8.829550 4.187061 2.982543 2.851814 3.318075 2.027307 2.523522 5.480179 4.096674 6.498060 5.359749 6.439830 7.932798 2.503385 3.856945 4.181352 2.858247 3.598906 2.657190 4.655325 2.836519 5.892096 3.304332 0.000000 4.708562 5.792107 7.527520 6.590178 5.783477 4.977144 3.387427 5.339295 6.703848 4.637493 6.797576 6.172264 3.887382 2.148768 3.448775 1.093489 2.197206 4.783155 4.878262 7.346792 5.428622 7.882837 6.762132 6.423083 6.532659 7.429571 4.979453 2.532368 5.673407 0.000000 6.030552 5.876737 8.366672 8.208152 4.009299 2.516748 3.882927 6.039925 7.559855 5.366657 8.084533 7.485773 3.403146 3.450046 2.149430 2.216831 1.095288 2.765024 5.876790 7.937298 5.809409 9.157128 7.788297 8.007412 6.628622 8.534660 4.303028 4.396172 7.434705 2.590865 0.000000 C11H13NO6 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 0 242.12079999999986 AuxInfo=1/0/N:16,17,14,13,12,15,11,9,8,10,18,7,4,3,2,5,6,1/E:(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,11.3,16.1,17.1/rA:31OOOOO1O1NCCCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s3s8;s1s7s8;s4s9;s1s11;s7;s7;s13;s14;s15s16;s5s6s15;s8;s9;s10;s11;s12;s12;s2;s3;s13;s14;s4;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9049481 0.2136376 0.1939385 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= 9045 NPrTT= 46777 LenC2= 8043 LenP2D= 26576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.22D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -931.481711975769 -929.342599802695 2.139112173074 -931.238180681818 -1.895580879122 -930.450730677330 0.787450004488 -931.823437999621 -1.372707322292 -931.797504355864 0.025933643758 -931.538042919965 0.259461435899 -931.538140280124 -0.000097360159 -931.619969969677 -0.081829689553 -931.766864781744 -0.146894812067 -931.696168237404 0.070696544340 -931.865304598095 -0.169136360691 -931.633697715185 0.231606882910 -931.839027700803 -0.205329985617 -931.861201891619 -0.022174190816 -931.874803938045 -0.013602046426 -931.874862322288 -0.000058384244 -931.874888873099 -0.000026550811 -931.874890600500 -0.000001727401 -931.874890656530 -0.000000056030 -931.874890666399 -0.000000009869 -931.874890667940 -0.000000001541 -931.874890668480 -0.000000000540 -931.874890668515 -0.000000000035 -931.874890668521 -0.000000000006 -931.874890669 25 9.277289297807e+02 -4.902460207431e+03 1.681989562394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747216. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.70D-15 1.04D-09 XBig12= 1.11D+03 1.75D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.70D-15 1.04D-09 XBig12= 3.54D+02 5.15D+00. 93 vectors produced by pass 2 Test12= 9.70D-15 1.04D-09 XBig12= 2.20D+00 2.29D-01. 93 vectors produced by pass 3 Test12= 9.70D-15 1.04D-09 XBig12= 1.60D-03 4.58D-03. 78 vectors produced by pass 4 Test12= 9.70D-15 1.04D-09 XBig12= 3.63D-07 6.65D-05. 11 vectors produced by pass 5 Test12= 9.70D-15 1.04D-09 XBig12= 2.21D-11 3.90D-07. 2 vectors produced by pass 6 Test12= 9.70D-15 1.04D-09 XBig12= 2.78D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 463 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.317 22.715 146.403 3.897 -23.047 106.659 430.597 112.399 378.650 -14.021 -127.723 233.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2195.200S 2017-10-19T10:20:50.000+02:00 -18.84852 -18.82144 -18.80698 -18.80478 -18.68199 -18.67777 -14.13720 -10.06105 -10.01425 -10.01390 -10.01213 -10.00557 -10.00116 -9.98957 -9.96303 -9.95792 -9.95229 -9.94327 -1.03427 -0.99642 -0.98582 -0.96461 -0.96259 -0.90111 -0.82569 -0.79947 -0.76735 -0.75478 -0.74623 -0.66782 -0.64977 -0.63460 -0.61048 -0.58711 -0.55249 -0.53380 -0.51330 -0.50659 -0.49056 -0.48650 -0.48223 -0.47419 -0.46598 -0.45536 -0.44261 -0.43442 -0.42840 -0.41044 -0.39435 -0.39199 -0.36205 -0.36066 -0.34342 -0.33721 -0.33229 -0.32956 -0.32536 -0.30641 -0.30036 -0.29403 -0.28330 -0.27953 -0.26552 -0.25575 -0.16984 -0.15890 -0.15012 -0.12664 -0.09222 -0.03541 -0.01862 0.00680 0.01177 0.02505 0.03911 0.04096 0.06388 0.07362 0.07438 0.08092 0.08398 0.08660 0.09384 0.10210 0.10688 0.11263 0.12964 0.13182 0.13921 0.14251 0.15193 0.16068 0.17180 0.18696 0.19018 0.19359 0.21206 0.22576 0.24090 0.24752 0.25949 0.26544 0.26857 0.27573 0.28509 0.28697 0.29598 0.31154 0.31318 0.31436 0.31741 0.32989 0.34086 0.35060 0.35945 0.36238 0.36482 0.37906 0.38553 0.38930 0.39709 0.40719 0.42930 0.43743 0.44383 0.45253 0.47416 0.50161 0.50700 0.51880 0.52535 0.55613 0.56560 0.57904 0.59445 0.60063 0.60742 0.62496 0.64478 0.65533 0.69767 0.70496 0.72737 0.74762 0.77067 0.77433 0.77566 0.79222 0.79722 0.82598 0.83757 0.84634 0.85217 0.86253 0.87872 0.89231 0.89668 0.91498 0.91904 0.92264 0.93959 0.94535 0.96727 0.97455 0.98013 0.99204 1.01191 1.03257 1.04752 1.05957 1.08469 1.12001 1.14341 1.15771 1.17106 1.18556 1.22308 1.31301 1.34649 1.36081 1.39462 1.46117 1.58978 1.62526 1.63933 1.73034 1.75202 1.83314 22.27634 22.37633 22.44396 22.46596 22.50172 22.53735 22.55885 22.57696 22.58319 22.64602 22.69943 31.42179 41.43628 41.45827 41.48776 41.53884 41.57137 41.62802 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 O O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.281366 -0.437425 -0.435333 -0.446846 -0.356538 -0.348358 -0.095126 -0.059322 -0.175000 -0.040247 -0.136759 -0.387402 -0.240948 -0.157233 0.169248 -0.200193 -0.280420 0.112616 0.220126 0.264660 0.264388 0.267083 0.225209 0.269425 0.381935 0.368376 0.334037 0.286574 0.355764 0.247122 0.311954 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 O O O O O O N C C C C C C C C C C C -0.281366 -0.055490 -0.066957 -0.091082 -0.356538 -0.348358 -0.095126 0.160804 0.089659 0.224141 0.130324 0.107232 0.093089 0.129341 0.169248 0.046928 0.031534 0.112616 0.00000 5.48347069e+00 2.61296531e+00 -2.53000510e-01 2.17317152e+02 2.27150748e+01 1.46403051e+02 3.89708117e+00 -2.30467756e+01 1.06658748e+02 -0.0002 0.0001 0.0008 3.5825 5.3795 13.0630 26.3859 41.7853 54.3252 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9176 41.7703 54.1349 81.7977 103.9853 111.0049 132.1248 188.6799 213.9574 235.9487 243.9595 250.1699 286.9446 352.7149 367.4733 382.9353 390.5606 396.6442 405.5690 408.4862 437.1945 496.6278 507.4843 542.8724 559.6598 608.5192 631.0237 645.7094 674.9528 716.2302 725.2030 767.5880 805.6911 815.2471 877.8997 887.8385 898.8193 906.8324 938.0943 987.3364 997.5949 999.7344 1006.4677 1023.6795 1033.0948 1054.0847 1064.3812 1079.1991 1099.2927 1126.0656 1168.4431 1178.3523 1185.0478 1200.7377 1210.1825 1227.6921 1248.4151 1257.1998 1273.5279 1292.5064 1300.3828 1316.3944 1346.4434 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