Gaussian 09 GINC-KIMIK2072 CBGUSER 000223020 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.15349999999984 0 1 AuxInfo=1/0/N:18,19,20,17,12,9,14,8,7,10,15,16,11,13,6,3,5,2,4,1/CRV:5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:37OOO1OO1NCC3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s3s6s9;s8;s1s5s7;s10;s2s12;s4s14s15;s1;s17;s2;s4;s7;s9;s9;s6;s12;s14;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29325.inp" -scrdir="/scratch/" chk=000223020.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000223020 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 16 16 16 16 16 14 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 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 12 12 14 14 15 17 17 17 18 18 18 19 19 19 20 20 20 13 17 15 19 11 16 20 13 10 11 24 8 9 13 21 10 12 11 22 23 14 15 25 16 26 16 18 27 28 29 30 31 32 33 34 35 36 37 1.3755 1.4642 1.3927 1.4521 1.2134 1.3654 1.4532 1.2039 1.4166 1.4166 1.0241 1.5038 1.5315 1.531 1.1253 1.4172 1.3978 1.5114 1.114 1.1142 1.4028 1.3961 1.092 1.4044 1.0891 1.4191 1.5139 1.1051 1.1047 1.0965 1.1013 1.0971 1.0962 1.0927 1.0929 1.0966 1.0961 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 16 10 10 11 8 8 8 9 9 13 7 7 10 7 7 7 11 11 22 6 6 8 3 3 6 8 8 15 1 1 5 10 10 16 2 2 12 4 4 14 1 1 1 18 18 27 17 17 17 29 29 30 2 2 2 32 32 33 4 4 4 35 35 36 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 19 20 11 24 24 9 13 21 13 21 21 10 12 12 11 22 23 22 23 23 8 14 14 6 9 9 15 25 25 5 7 7 16 26 26 12 16 16 14 15 15 18 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 118.2795 114.2515 118.5378 123.3772 118.7197 117.813 112.9077 107.836 109.6317 109.9339 108.3132 108.1164 120.2439 120.5665 119.1528 114.6697 110.8374 109.6476 108.3818 107.7548 105.0679 119.8524 119.3522 120.7927 118.3886 124.4735 117.0133 120.651 120.151 119.1906 122.8121 107.2611 129.9267 119.535 121.7901 118.6749 120.9408 118.7629 120.1011 112.5229 127.7216 119.7523 109.9556 100.8032 108.3451 113.3796 112.6741 110.9395 111.4555 111.1251 111.7296 107.3042 107.7773 107.2238 102.0238 110.471 110.2538 111.5049 110.8676 111.3606 110.3322 101.5838 109.7095 111.9074 110.8963 112.0429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 13 13 13 19 19 15 15 15 20 20 16 16 16 11 11 24 24 10 10 24 24 9 9 13 13 21 21 8 8 8 13 13 13 21 21 21 8 8 9 9 21 21 7 7 12 12 7 7 10 10 7 7 22 22 23 23 6 6 8 8 8 8 25 25 10 10 26 26 2 2 12 12 1 1 1 27 27 27 28 28 28 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 13 13 17 17 17 15 15 19 19 19 16 16 20 20 20 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 12 12 12 12 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 5 7 18 27 28 12 16 32 33 34 14 15 35 36 37 8 14 8 14 3 9 3 9 10 12 10 12 10 12 11 22 23 11 22 23 11 22 23 1 5 1 5 1 5 6 14 6 14 15 25 15 25 3 6 3 6 3 6 16 26 16 26 2 16 2 16 4 15 4 15 4 14 4 14 29 30 31 29 30 31 29 30 31 -0.887 179.0569 76.6613 -163.4001 -46.8753 62.7198 -122.3532 175.4591 56.8011 -66.7143 177.6631 -1.678 -54.9078 -173.7322 67.5579 -8.7749 170.6322 167.6928 -12.9 178.4025 -5.471 1.9048 178.0313 27.7737 -154.4514 -93.8798 83.8951 148.631 -33.5941 -40.3258 -163.4273 81.0265 80.136 -42.9656 -158.5117 -161.9307 74.9678 -40.5784 -102.1481 77.7904 134.3715 -45.69 16.3164 -163.7452 -3.4935 177.108 178.7003 -0.6982 -178.1464 0.8608 -0.3475 178.6598 -153.826 30.3081 -29.4153 154.7188 83.791 -92.0749 -178.5822 1.4414 0.8193 -179.1572 176.1138 1.2543 -2.9029 -177.7624 -179.3092 0.0905 0.668 -179.9323 3.2046 -176.0943 178.1754 -1.1236 172.0007 -68.3647 51.3516 60.0248 179.6594 -60.6243 -67.0297 52.6049 172.3212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 222 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10485 LenP2D= 33616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.62D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00272 0.00406 0.00509 0.00589 0.00635 0.00789 0.01046 0.01418 0.01459 0.01602 0.01700 0.01863 0.02002 0.02041 0.02048 0.02097 0.02147 0.02265 0.02346 0.02842 0.03661 0.04169 0.04695 0.05125 0.05216 0.05631 0.05656 0.05839 0.05928 0.06553 0.09786 0.09843 0.10045 0.10413 0.10630 0.10792 0.11610 0.13727 0.14474 0.15285 0.15751 0.15938 0.15973 0.16002 0.16023 0.16034 0.16072 0.16114 0.16220 0.16559 0.16640 0.18267 0.21793 0.22206 0.22805 0.23580 0.23852 0.24181 0.24539 0.24956 0.24996 0.25056 0.25168 0.26209 0.28189 0.29190 0.30366 0.30866 0.30910 0.31052 0.32115 0.32184 0.32944 0.33123 0.33180 0.33507 0.33967 0.34030 0.34088 0.34110 0.34131 0.34192 0.34446 0.34512 0.34907 0.34956 0.35996 0.36260 0.37837 0.38499 0.39781 0.40762 0.41591 0.42553 0.43610 0.43749 0.45478 0.46135 0.48508 0.49239 0.53721 0.69956 0.86566 1.00545 RFO step: Lambda=-4.03973603D-07. 1 2 3 0.00192061 0.00000175 0.00000000 0.00000140 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.64217 2.83287 2.66145 2.76743 2.38643 2.65067 2.79413 2.36329 2.68169 2.63474 1.93417 2.89317 2.92276 2.90169 2.08572 2.67907 2.66686 2.89102 2.08211 2.09421 2.67167 2.66934 2.06807 2.66238 2.06952 2.70523 2.89293 2.08209 2.08638 2.08978 2.08380 2.08578 2.07858 2.09240 2.09288 2.09209 2.07974 2.08103 2.03109 2.04595 2.06667 2.18419 2.07731 2.02157 1.93813 1.89310 1.90826 1.94226 1.91629 1.86402 2.07635 2.12544 2.08066 2.00322 1.95215 1.89485 1.86837 1.86329 1.87615 2.09341 2.10007 2.08956 2.12018 2.15375 2.00712 2.12102 2.06201 2.10013 2.16033 1.92047 2.20211 2.11435 2.11941 2.04938 2.16683 2.03885 2.07730 2.02389 2.17324 2.08299 1.93173 1.80767 1.89233 1.95784 1.94356 1.92526 1.91410 1.93363 1.93696 1.88672 1.88825 1.90292 1.83510 1.93970 1.94462 1.91509 1.91484 1.91308 1.92508 1.82629 1.93882 1.91710 1.91996 1.93480 -0.01822 3.09951 1.50795 -2.67371 -0.62857 0.02944 -3.09003 3.11179 1.04088 -1.09822 2.34672 -0.87984 -1.01199 -3.07282 1.12163 -0.22617 2.93360 2.93188 -0.19154 -3.12666 -0.05282 -0.00106 3.07278 0.52984 -2.65329 -1.60966 1.49039 2.64700 -0.53614 -0.78588 -2.91882 1.29705 1.32491 -0.80803 -2.87535 -2.89831 1.25193 -0.81539 -1.53921 1.57780 2.60698 -0.55919 0.51573 -2.65044 -0.04307 3.08046 3.13898 -0.02067 -3.09653 0.03626 0.00342 3.13621 -2.64131 0.56950 -0.46364 2.74717 1.54143 -1.53094 3.13510 -0.01594 0.01164 -3.13940 -3.09633 0.02268 0.05426 -3.10992 3.07594 0.01465 -0.05658 -3.11786 0.03527 3.08921 -3.08539 -0.03145 3.05820 -1.14367 0.97292 1.04875 3.13007 -1.03653 -1.11865 0.96267 3.07925 -0.00003 0.00002 0.00003 0.00005 0.00000 0.00003 0.00004 0.00006 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00005 0.00002 0.00001 0.00003 0.00000 0.00007 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00006 -0.00001 -0.00001 0.00020 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00001 -0.00003 -0.00012 0.00013 -0.00001 -0.00018 0.00022 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00007 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00010 -0.00010 -0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00003 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 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-0.00003 -0.00003 -0.00005 -0.00003 0.00003 0.00010 -0.00013 -0.00011 -0.00018 0.00003 0.00016 0.00022 -0.00005 -0.00009 -0.00026 -0.00020 -0.00023 -0.00007 0.00030 -0.00005 0.00002 -0.00005 -0.00237 -0.00210 -0.00154 -0.00145 -0.00156 -0.00021 -0.00020 -0.00061 -0.00060 -0.00007 -0.00021 0.00032 0.00018 0.00049 0.00049 0.00065 0.00065 0.00054 0.00054 -0.00090 -0.00095 -0.00097 -0.00095 -0.00101 -0.00103 -0.00098 -0.00103 -0.00105 -0.00182 -0.00186 -0.00164 -0.00167 -0.00165 -0.00169 0.00004 0.00003 0.00004 0.00003 0.00023 0.00008 0.00023 0.00008 0.00061 0.00075 0.00066 0.00080 0.00076 0.00090 -0.00011 0.00000 -0.00010 0.00002 -0.00002 -0.00040 0.00013 -0.00025 0.00020 -0.00007 0.00009 -0.00018 -0.00032 -0.00004 0.00003 0.00031 -0.00001 -0.00001 0.00005 -0.00009 -0.00010 -0.00004 -0.00008 -0.00008 -0.00003 2.64207 2.83294 2.66154 2.76762 2.38643 2.65065 2.79425 2.36338 2.68163 2.63478 1.93417 2.89307 2.92277 2.90180 2.08570 2.67922 2.66676 2.89104 2.08210 2.09422 2.67155 2.66943 2.06808 2.66248 2.06954 2.70515 2.89289 2.08210 2.08638 2.08979 2.08381 2.08579 2.07858 2.09237 2.09289 2.09211 2.07975 2.08100 2.03106 2.04591 2.06655 2.18422 2.07738 2.02149 1.93798 1.89318 1.90837 1.94217 1.91634 1.86402 2.07627 2.12553 2.08065 2.00301 1.95223 1.89479 1.86849 1.86337 1.87616 2.09333 2.10018 2.08953 2.12022 2.15385 2.00698 2.12103 2.06217 2.09995 2.16034 1.92055 2.20202 2.11441 2.11947 2.04927 2.16672 2.03894 2.07732 2.02380 2.17338 2.08295 1.93171 1.80773 1.89228 1.95787 1.94357 1.92523 1.91403 1.93369 1.93699 1.88673 1.88822 1.90292 1.83506 1.93968 1.94457 1.91506 1.91487 1.91318 1.92494 1.82618 1.93864 1.91713 1.92012 1.93502 -0.01827 3.09942 1.50769 -2.67391 -0.62880 0.02937 -3.08972 3.11174 1.04091 -1.09827 2.34435 -0.88194 -1.01352 -3.07426 1.12008 -0.22638 2.93340 2.93127 -0.19214 -3.12674 -0.05304 -0.00074 3.07296 0.53034 -2.65280 -1.60901 1.49104 2.64753 -0.53560 -0.78678 -2.91977 1.29607 1.32396 -0.80904 -2.87637 -2.89929 1.25090 -0.81644 -1.54104 1.57594 2.60534 -0.56087 0.51408 -2.65212 -0.04303 3.08049 3.13902 -0.02064 -3.09630 0.03634 0.00365 3.13630 -2.64070 0.57026 -0.46298 2.74798 1.54219 -1.53004 3.13499 -0.01594 0.01154 -3.13939 -3.09635 0.02229 0.05438 -3.11017 3.07614 0.01458 -0.05649 -3.11804 0.03494 3.08917 -3.08536 -0.03113 3.05819 -1.14368 0.97296 1.04866 3.12997 -1.03657 -1.11873 0.96258 3.07922 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000035 0.008938 0.001921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.511760e-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 R38 1 1 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 12 12 14 14 15 17 17 17 18 18 18 19 19 19 20 20 20 13 17 15 19 11 16 20 13 10 11 24 8 9 13 21 10 12 11 22 23 14 15 25 16 26 16 18 27 28 29 30 31 32 33 34 35 36 37 1.3982 1.4991 1.4084 1.4645 1.2628 1.4027 1.4786 1.2506 1.4191 1.3942 1.0235 1.531 1.5467 1.5355 1.1037 1.4177 1.4112 1.5299 1.1018 1.1082 1.4138 1.4126 1.0944 1.4089 1.0951 1.4315 1.5309 1.1018 1.1041 1.1059 1.1027 1.1037 1.0999 1.1072 1.1075 1.1071 1.1006 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001 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 13 15 16 10 10 11 8 8 8 9 9 13 7 7 10 7 7 7 11 11 22 6 6 8 3 3 6 8 8 15 1 1 5 10 10 16 2 2 12 4 4 14 1 1 1 18 18 27 17 17 17 29 29 30 2 2 2 32 32 33 4 4 4 35 35 36 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 19 20 11 24 24 9 13 21 13 21 21 10 12 12 11 22 23 22 23 23 8 14 14 6 9 9 15 25 25 5 7 7 16 26 26 12 16 16 14 15 15 18 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 116.3726 117.2241 118.4113 125.145 119.0212 115.8277 111.0468 108.4664 109.3351 111.2835 109.7952 106.8004 118.9662 121.7785 119.2132 114.7761 111.8498 108.5667 107.05 106.7584 107.4957 119.9436 120.3253 119.723 121.4776 123.4009 114.9997 121.5253 118.1444 120.3284 123.7777 110.0346 126.1719 121.1435 121.4334 117.4209 124.15 116.8176 119.0206 115.9602 124.5175 119.3465 110.6801 103.5719 108.4224 112.176 111.3576 110.3092 109.6697 110.7887 110.9794 108.1013 108.1885 109.0293 105.1433 111.1368 111.4186 109.7265 109.7122 109.6117 110.2989 104.6388 111.0864 109.8417 110.0059 110.8559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 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 17 17 13 13 13 19 19 15 15 15 20 20 16 16 16 11 11 24 24 10 10 24 24 9 9 13 13 21 21 8 8 8 13 13 13 21 21 21 8 8 9 9 21 21 7 7 12 12 7 7 10 10 7 7 22 22 23 23 6 6 8 8 8 8 25 25 10 10 26 26 2 2 12 12 1 1 1 27 27 27 28 28 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 13 13 17 17 17 15 15 19 19 19 16 16 20 20 20 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 10 10 10 10 12 12 12 12 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 5 7 18 27 28 12 16 32 33 34 14 15 35 36 37 8 14 8 14 3 9 3 9 10 12 10 12 10 12 11 22 23 11 22 23 11 22 23 1 5 1 5 1 5 6 14 6 14 15 25 15 25 3 6 3 6 3 6 16 26 16 26 2 16 2 16 4 15 4 15 4 14 4 14 29 30 31 29 30 31 29 30 -1.0437 177.5888 86.3991 -153.1924 -36.0146 1.687 -177.0454 178.2924 59.6382 -62.9232 134.4572 -50.4112 -57.9825 -176.0594 64.2649 -12.9584 168.0827 167.9846 -10.9744 -179.1445 -3.0266 -0.0606 176.0574 30.3578 -152.0224 -92.2268 85.393 151.6617 -30.7185 -45.0276 -167.236 74.3153 75.9118 -46.2966 -164.7453 -166.0612 71.7304 -46.7183 -88.1905 90.4015 149.3687 -32.0394 29.5492 -151.8588 -2.4678 176.4974 179.8504 -1.1843 -177.4179 2.0778 0.1962 179.6918 -151.3357 32.6302 -26.5645 157.4014 88.3177 -87.7164 179.628 -0.9134 0.6668 -179.8746 -177.4066 1.2997 3.1086 -178.1851 176.2381 0.8394 -3.2415 -178.6402 2.0206 176.9987 -176.7797 -1.8017 175.2221 -65.5272 55.7442 60.0891 179.3398 -59.3889 -64.094 55.1566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15349999999984 AuxInfo=1/0/N:18,19,20,17,12,9,14,8,7,10,15,16,11,13,6,3,5,2,4,1/CRV:5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:37OOO1OO1NCC3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s3s6s9;s8;s1s5s7;s10;s2s12;s4s14s15;s1;s17;s2;s4;s7;s9;s9;s6;s12;s14;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.471301 0.000000 5.444002 7.674635 0.000000 6.889039 2.928733 6.990317 0.000000 2.266229 6.140379 3.924722 6.572733 0.000000 4.847516 5.607535 2.261350 4.735205 3.565904 0.000000 2.342148 4.945333 3.672556 5.680328 2.481775 2.881626 0.000000 3.213207 3.703840 4.115152 4.178871 3.159694 2.452291 1.503772 0.000000 3.535692 6.181473 2.415159 6.410852 3.008888 2.497227 1.531494 2.529763 0.000000 4.374048 4.190961 3.571038 3.608026 3.612442 1.416594 2.533087 1.417177 2.889579 0.000000 4.524604 6.499535 1.213424 6.042778 3.253566 1.416604 2.561674 2.907588 1.511428 2.494299 0.000000 3.480012 2.426556 5.510131 3.736723 4.049334 3.722437 2.520503 1.397775 3.795055 2.427368 4.301689 0.000000 1.375465 5.455467 4.145884 6.281512 1.203867 3.573271 1.531020 2.452695 2.507652 3.328940 3.238254 3.225042 0.000000 5.439586 3.702709 4.691898 2.303442 4.735229 2.433646 3.825500 2.451854 4.275847 1.402774 3.750119 2.816298 4.521072 0.000000 4.744074 1.392723 6.295318 2.499843 5.079897 4.216489 3.806431 2.427461 4.925000 2.800129 5.131070 1.396097 4.442118 2.442136 0.000000 5.595105 2.419798 5.957314 1.365447 5.369035 3.716875 4.323690 2.820631 5.125601 2.425357 4.913618 2.439270 4.979132 1.404387 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0.15503 1.17441 0.81421 0.75258 0.59048 0.84583 0.87756 0.86661 0.05854 0.15006 0.13472 1.17419 0.81439 0.72762 0.67121 0.86472 0.94071 0.93128 0.11048 0.23400 0.21719 1.17436 0.81425 0.75183 0.67334 0.94844 0.91936 0.77599 0.19090 0.17481 0.09957 1.17435 0.81421 0.75413 0.67864 0.83332 0.84085 0.96783 0.13204 0.11393 0.19482 0.50342 0.22981 0.50300 0.24701 0.50420 0.23582 0.48899 0.18867 0.51441 0.22874 0.51214 0.22636 0.51557 0.26587 0.51160 0.25985 0.51058 0.26598 0.50825 0.22989 0.51095 0.26268 0.51584 0.24858 0.51780 0.26175 0.51985 0.25538 0.51227 0.23724 0.51742 0.25925 0.51981 0.26282 2.8647 5.2628 1.8848 6.2814 -108.2951 -120.6735 -114.2536 -11.7796 0.4102 3.7190 6.1123 -6.2661 0.1538 -11.7796 0.4102 3.7190 75.0593 74.3713 15.3955 53.7209 95.0275 3.0592 12.7420 6.6431 -18.4559 11.4217 -4897.7882 -2473.4585 -644.0522 -105.7079 195.1191 -270.9058 203.1048 199.8099 75.8806 -1326.7089 -963.3780 -495.1667 21.1095 160.1429 -6.9736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15349999999984 AuxInfo=1/0/N:18,19,20,17,12,9,14,8,7,10,15,16,11,13,6,3,5,2,4,1/CRV:5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:37OOO1OO1NCC3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s3s6s9;s8;s1s5s7;s10;s2s12;s4s14s15;s1;s17;s2;s4;s7;s9;s9;s6;s12;s14;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.467123 0.000000 5.560195 7.811035 0.000000 6.791571 2.863879 7.142161 0.000000 2.337349 6.499973 3.799033 6.853153 0.000000 4.775710 5.666802 2.318937 4.838984 3.503733 0.000000 2.404932 5.063694 3.733230 5.772891 2.487683 2.870125 0.000000 3.156109 3.775807 4.201878 4.243736 3.279973 2.456035 1.531000 0.000000 3.700756 6.246660 2.462184 6.464522 2.943967 2.467242 1.546656 2.537104 0.000000 4.281981 4.248033 3.639469 3.699325 3.684258 1.419087 2.540900 1.417705 2.867398 0.000000 4.595521 6.581249 1.262845 6.128633 3.152869 1.394247 2.591491 2.942803 1.529864 2.497125 0.000000 3.406991 2.492467 5.609128 3.766931 4.255020 3.739207 2.571240 1.411241 3.819490 2.440171 4.348918 0.000000 1.398175 5.638817 4.177781 6.399506 1.250602 3.531665 1.535510 2.488175 2.544412 3.333388 3.247285 3.301605 0.000000 5.301769 3.711358 4.768354 2.383808 4.854827 2.457355 3.842524 2.448716 4.261357 1.413788 3.758836 2.807559 4.536230 0.000000 4.638923 1.408377 6.412308 2.508489 5.320530 4.261039 3.874693 2.464053 4.961623 2.841953 5.190899 1.412554 4.529835 2.451761 0.000000 5.461797 2.419100 6.052887 1.402673 5.565027 3.752592 4.375089 2.845489 5.140831 2.458456 4.947932 2.450839 5.036212 1.408869 1.431548 0.000000 1.499092 6.399295 6.480555 7.701062 2.776114 5.826242 3.803322 4.461761 4.954115 5.421571 5.662607 4.636768 2.462576 6.334666 5.694504 6.462613 0.000000 2.492337 7.802072 6.854757 9.117925 3.345942 6.689650 4.552878 5.553575 5.412463 6.513157 6.230125 5.889953 3.236500 7.579184 7.064873 7.831709 1.530871 0.000000 5.277529 1.464461 8.472477 4.326213 6.786183 6.516288 5.256133 4.284566 6.580321 5.127265 7.211484 2.874601 5.766799 4.902368 2.452603 3.751286 6.169532 7.476933 0.000000 7.249441 2.908913 8.340512 1.478589 7.523470 6.023483 6.678614 5.181840 7.570877 4.835292 7.304158 4.457966 7.077852 3.607997 3.104606 2.475340 7.955382 9.449915 4.271979 0.000000 2.423307 5.091764 4.602218 6.266207 3.276983 3.871724 1.103717 2.163587 2.183247 3.401336 3.517047 2.709866 2.134407 4.584765 4.104231 4.879427 3.906124 4.531338 4.994787 7.116518 0.000000 3.818246 7.195110 2.593709 7.523761 2.920839 3.335889 2.207842 3.495781 1.101803 3.892331 2.131411 4.720263 2.718759 5.300805 5.944053 6.186382 4.906672 5.048848 7.412508 8.585370 2.624819 0.000000 4.458462 6.298361 2.940537 6.545605 4.028196 2.926227 2.170664 2.886686 1.108208 3.205132 2.132206 4.006798 3.476673 4.470865 5.080651 5.277609 5.821143 6.271839 6.600308 7.749113 2.419521 1.782207 0.000000 5.651085 6.217546 2.504419 4.918603 4.163492 1.023517 3.877733 3.367864 3.391695 2.114395 2.057895 4.545672 4.393392 2.657042 4.840596 4.057603 6.582549 7.454605 7.210070 6.107886 4.893317 4.157676 3.807392 0.000000 3.047096 2.765200 6.239428 4.677664 4.474270 4.608542 2.754666 2.155515 4.162086 3.422208 4.989154 1.094373 3.350315 3.901698 2.180400 3.449165 4.277364 5.460437 2.549897 5.190554 2.487449 4.908028 4.322807 5.488239 0.000000 6.245264 4.563243 4.891838 2.544470 5.499935 2.717051 4.732163 3.451701 4.905852 2.193864 4.097102 3.902299 5.370658 1.095143 3.429958 2.146007 7.203199 8.420445 5.854925 3.793443 5.548659 5.912250 5.100292 2.489764 4.996556 0.000000 2.058257 6.122069 7.411267 7.727824 3.765914 6.526697 4.424636 4.866234 5.739795 5.915903 6.501364 4.716711 3.281687 6.670776 5.650580 6.565999 1.101795 2.197913 5.720237 7.809450 4.374614 5.796152 6.514203 7.293332 4.202757 7.590375 0.000000 2.124223 6.504657 6.239712 7.444360 2.456359 5.534017 4.039391 4.512649 5.083002 5.221363 5.494897 4.807636 2.576826 6.048692 5.716273 6.273890 1.104065 2.189432 6.497138 7.662377 4.416600 5.090217 6.052141 6.159692 4.679936 6.807413 1.810343 0.000000 3.446634 8.523921 7.745085 9.842867 4.155797 7.584255 5.596073 6.504572 6.457273 7.409357 7.176410 6.774044 4.210873 8.401591 7.862035 8.613091 2.169373 1.105866 8.176890 10.054933 5.610918 6.079536 7.349413 8.286740 6.341802 9.210139 2.538392 2.553420 0.000000 2.800436 8.231441 6.128942 9.273790 2.877527 6.287724 4.380999 5.528918 4.947042 6.344179 5.667254 6.118629 3.058364 7.512137 7.337079 7.958772 2.181236 1.102698 8.045504 9.739078 4.503275 4.427143 5.863283 7.006759 5.830589 8.275398 3.110319 2.512232 1.787913 0.000000 2.726016 7.929086 7.272816 9.495711 4.024579 7.144109 4.696611 5.792910 5.568714 6.900678 6.604597 6.028983 3.637715 8.003166 7.275418 8.179491 2.184433 1.103745 7.430431 9.857865 4.415050 5.165146 6.285235 7.991903 5.437092 8.912627 2.552809 3.107223 1.789748 1.796627 0.000000 6.288472 2.048441 9.530021 4.751574 7.838963 7.520676 6.355948 5.355297 7.669325 6.114289 8.271970 3.948166 6.838421 5.736072 3.330943 4.466518 7.080137 8.391403 1.099938 4.436711 6.074939 8.508696 7.656223 8.163431 3.643259 6.608929 6.527945 7.400141 9.027148 9.021849 8.324296 0.000000 5.259012 2.130744 8.256144 4.796119 6.826397 6.452426 4.982388 4.167425 6.215916 5.125471 7.000652 2.844784 5.708528 5.082201 2.760013 4.087652 6.325345 7.502119 1.107248 5.018646 4.546664 7.025951 6.083637 7.224503 2.359997 6.071669 5.960124 6.779389 8.294938 8.018465 7.328253 1.804999 0.000000 4.560457 2.134428 8.405567 4.865374 6.250701 6.545940 5.010725 4.226225 6.461498 5.208614 7.153918 2.871651 5.247535 5.159016 2.787844 4.137072 5.282368 6.596076 1.107505 4.721789 4.742313 7.190244 6.637072 7.279794 2.329145 6.157927 4.729400 5.643230 7.224162 7.249458 6.567121 1.805052 1.809905 0.000000 6.926887 3.351939 8.213028 2.132515 7.086353 5.936722 6.606412 5.183435 7.545785 4.822940 7.213839 4.562313 6.770612 3.692379 3.371069 2.764600 7.456963 8.965720 4.624465 1.107086 7.134391 8.497162 7.879026 5.982082 5.287987 3.862433 7.316062 7.047640 9.485095 9.257987 9.471439 4.869339 5.468714 4.825571 0.000000 8.330662 3.855830 9.054972 2.054249 8.500789 6.755181 7.661400 6.145753 8.455846 5.660717 8.083474 5.483651 8.104784 4.331794 4.113451 3.339682 9.032141 10.525890 5.188409 1.100553 8.121373 9.491734 8.584842 6.716801 6.237897 4.283524 8.894180 8.701824 11.121146 10.791502 10.950069 5.215069 5.902286 5.720310 1.806644 0.000000 7.137533 2.249810 8.835596 2.137886 7.751472 6.529557 6.737113 5.284767 7.772326 5.221917 7.717447 4.303721 7.156961 4.152967 2.931619 2.817733 7.852989 9.350988 3.449310 1.101231 7.013578 8.772441 7.902448 6.762175 4.841553 4.556664 7.578184 7.689390 9.952283 9.745046 9.661970 3.442173 4.269240 3.971871 1.809016 1.812979 0.000000 0.4242142 0.2315869 0.1696472 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= 226 227 227 227 227 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10499 LenP2D= 33524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.84D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 227 227 227 228 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -972.948897640926 -972.882156963039 0.066740677887 -973.180795812622 -0.298638849583 -973.259815149504 -0.079019336882 -973.321165587553 -0.061350438049 -973.325041177863 -0.003875590310 -973.325512306027 -0.000471128164 -973.325602110604 -0.000089804577 -973.325615907209 -0.000013796605 -973.325618296248 -0.000002389038 -973.325754382749 -0.000136086501 -973.325754912838 -0.000000530089 -973.325754751522 0.000000161316 -973.325755023733 -0.000000272211 -973.325755037711 -0.000000013978 -973.325755038386 -0.000000000675 -973.325755038525 -0.000000000139 -973.325755038569 -0.000000000045 -973.325755038597 -0.000000000027 -973.325755039 19 9.698557832013e+02 -5.469184419444e+03 1.929400837328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12707622e+00 2.07052591e+00 7.41539465e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 8 7 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 1 1 1 0.008955072 0.012352560 0.015109103 0.000952892 0.009032097 -0.004852088 -0.046463132 -0.058539595 0.003529119 0.009118756 -0.003832563 -0.005012259 -0.024372911 -0.042691995 -0.053085882 -0.005157203 0.016840940 0.006661659 -0.006923913 0.005898550 0.012377214 0.003960202 -0.001866505 0.003995957 -0.006098908 0.001525189 0.011692858 -0.001672317 -0.009080785 -0.000393721 0.045270515 0.032625321 -0.013702487 -0.002293002 -0.002512936 0.001296732 0.024068339 0.030175715 0.050681866 -0.008527940 0.002790542 0.004251346 0.000353309 -0.007137842 -0.007198494 -0.013342989 -0.007239607 0.002510295 0.004001872 0.009163637 -0.002836567 -0.010027081 -0.005091054 -0.001869007 0.004717923 0.009009139 -0.010120912 0.007738014 -0.005855716 -0.011332831 -0.001813598 -0.006630178 -0.013051603 0.006136087 -0.002926354 -0.002659127 0.001367821 -0.000518523 -0.004585975 -0.003440118 -0.000477950 0.002932423 -0.001893109 0.001748863 0.000521374 0.001832823 -0.002704375 -0.000899844 -0.004711211 0.000779841 -0.005819570 -0.002303938 0.001813311 -0.001407946 -0.002221165 0.004433369 -0.003471849 0.000915017 -0.001068377 -0.001511830 0.000719540 0.002929370 0.004886702 0.003170435 0.005400737 0.007438405 0.004190803 -0.004126336 0.007880381 -0.003659401 0.004573267 0.007480380 0.003789606 0.002874919 -0.001306226 0.007204603 0.003869142 -0.001116285 0.006458307 0.004464183 0.002988690 0.058539595 0.014016426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -973.348830964562 -973.349869707946 -0.001038743384 -973.349865086602 0.000004621344 -973.349874092575 -0.000009005974 -973.350094859461 -0.000220766886 -973.350093952480 0.000000906981 -973.350095445361 -0.000001492881 -973.350095570416 -0.000000125055 -973.350095642085 -0.000000071669 -973.350095652730 -0.000000010645 -973.350095652850 -0.000000000120 -973.350095652919 -0.000000000069 -973.350095652925 -0.000000000006 -973.350095653 13 9.688344478123e+02 -5.434106506798e+03 1.912463070176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811102 -18.803361 -18.784093 -18.766131 -18.732711 -14.036794 -10.032902 -10.003253 -9.971253 -9.969682 -9.962017 -9.961192 -9.958290 -9.940325 -9.938465 -9.927093 -9.917289 -9.916666 -9.912213 -9.898812 -1.011347 -0.980597 -0.954542 -0.948312 -0.935518 -0.866306 -0.783866 -0.752258 -0.704874 -0.693801 -0.687676 -0.651442 -0.638408 -0.617944 -0.581843 -0.573193 -0.564132 -0.519631 -0.501743 -0.491631 -0.479790 -0.463666 -0.453899 -0.440709 -0.428531 -0.424014 -0.412301 -0.410333 -0.405401 -0.401695 -0.400319 -0.389529 -0.380892 -0.378990 -0.370566 -0.366785 -0.356070 -0.352726 -0.346020 -0.335159 -0.330480 -0.322671 -0.321625 -0.304841 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13242 0.85926 0.95163 0.90080 1.20960 1.02376 1.17641 0.43174 0.19462 0.39298 1.13231 0.85938 0.94221 0.90664 1.17085 1.01616 1.24522 0.38328 0.20593 0.41874 1.13253 0.85918 0.97506 0.85390 1.14632 1.07508 1.15349 0.34977 0.28279 0.40965 1.13232 0.85942 0.94169 0.90679 1.05583 1.17849 1.19591 0.26443 0.37341 0.37641 1.13254 0.85914 0.97690 0.85577 1.06091 1.23710 1.07778 0.33750 0.39361 0.28989 1.15913 0.83109 0.82409 0.74321 1.02081 1.01808 1.08897 0.17575 0.21724 0.33459 1.17424 0.81399 0.71716 0.68304 0.86389 0.90045 0.89016 0.04204 0.11835 0.15490 1.17428 0.81388 0.74279 0.40394 0.87192 0.89613 0.84602 -0.09537 -0.15203 0.11316 1.17423 0.81418 0.72330 0.67608 0.94593 0.84511 0.90070 0.22942 0.05390 0.17215 1.17432 0.81393 0.75639 0.35316 0.88634 0.85090 0.85534 -0.10006 -0.05180 0.11820 1.17456 0.81411 0.79202 0.25204 0.80680 0.86292 0.80097 0.13144 0.09986 0.16571 1.17428 0.81399 0.74123 0.58842 0.89170 0.92190 0.83536 0.12600 0.18571 0.27070 1.17468 0.81385 0.80527 0.27065 0.78368 0.79694 0.84358 0.12393 0.03615 0.09854 1.17428 0.81405 0.74225 0.57398 0.88850 0.91668 0.84304 0.14814 0.22452 0.23711 1.17438 0.81394 0.76536 0.32283 0.86611 0.81780 0.86627 0.04403 -0.03589 0.14350 1.17441 0.81397 0.76616 0.35207 0.78035 0.92506 0.83605 -0.03220 -0.00109 0.16386 1.17445 0.81420 0.75104 0.60619 0.85553 0.88690 0.82980 0.07520 0.14557 0.12621 1.17423 0.81440 0.72781 0.67531 0.85894 0.93729 0.92261 0.11221 0.23298 0.20672 1.17435 0.81430 0.74826 0.68863 0.96397 0.77487 0.89493 0.21266 0.10825 0.15517 1.17437 0.81432 0.74897 0.68896 0.91520 0.85186 0.86008 0.18287 0.14115 0.14196 0.51129 0.21784 0.50677 0.23808 0.50648 0.23823 0.48952 0.18696 0.51400 0.22743 0.50933 0.23239 0.51634 0.26306 0.51022 0.25222 0.50682 0.27452 0.50810 0.23831 0.50869 0.26620 0.51295 0.24248 0.51138 0.26168 0.51186 0.26587 0.51271 0.27530 0.51415 0.25488 0.50907 0.23050 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O N 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 H H H -0.273234 -0.280720 -0.237757 -0.284701 -0.221131 -0.412967 -0.358229 0.385275 -0.535002 0.343280 0.099568 -0.549289 0.252745 -0.562546 0.221661 0.221373 -0.265087 -0.662504 -0.535390 -0.519728 0.270870 0.255144 0.255291 0.323522 0.258566 0.258281 0.220595 0.237563 0.218661 0.253591 0.225117 0.244576 0.226944 0.222270 0.211994 0.230967 0.260429 0.00000 8.29157707e-01 2.71705219e+00 1.90948370e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1075 6.9061 0.4853 7.2368 -122.3203 -117.8464 -109.4626 -11.9528 -5.6583 2.1983 -5.7772 -1.3033 7.0805 -11.9528 -5.6583 2.1983 23.4110 127.3802 -11.9095 65.9755 108.8585 -22.9021 15.5994 12.3601 -20.6967 16.5118 -4948.8759 -2772.4778 -665.5169 -129.8902 78.9302 -285.1692 149.0512 168.4621 45.2815 -1333.5428 -880.0660 -522.5945 -6.0641 145.3396 -3.3973 0 -973.3500957 6.036E-9 2.897E-5 -4.2952281,-0.9689396,5.2641677,-8.8866478,-4.2068439,1.6343582 C01 [X(C14H17N1O5)] 0.8291577 2.7170522 0.1909484 @ 0.000000407 -0.000033809 0.000007694 -0.000010605 0.000011075 0.000059919 -0.000000418 -0.000004894 0.000008294 -0.000057566 -0.000030041 -0.000009550 -0.000022574 -0.000033393 -0.000042301 0.000026262 0.000025990 0.000022156 0.000044996 0.000014282 0.000004962 -0.000022431 0.000029113 0.000021579 -0.000010930 -0.000010904 0.000015717 0.000053256 -0.000050477 -0.000027234 -0.000034987 -0.000002247 -0.000026127 -0.000026484 -0.000018854 0.000028907 0.000006844 0.000071813 0.000030905 -0.000052395 -0.000024534 0.000024384 -0.000020284 -0.000034985 -0.000056903 0.000076300 0.000063607 0.000050712 -0.000001320 0.000018850 -0.000013665 0.000006506 -0.000011857 0.000004150 -0.000015934 0.000042886 0.000015625 0.000124596 0.000066482 -0.000041024 -0.000004322 0.000000234 -0.000008687 0.000005141 0.000002321 0.000007555 0.000009680 0.000013468 0.000003359 -0.000013595 -0.000000615 -0.000000088 0.000005221 0.000012774 -0.000008217 0.000006005 -0.000000398 -0.000004705 -0.000001055 -0.000000621 -0.000011400 0.000002386 -0.000001369 -0.000001760 0.000001177 0.000005773 -0.000008012 -0.000002321 0.000001893 -0.000004319 -0.000000190 0.000007362 -0.000003496 0.000003347 -0.000003569 0.000010805 0.000010532 0.000005963 0.000002250 -0.000001990 -0.000009501 -0.000009399 -0.000006542 -0.000019190 -0.000014943 -0.000019605 -0.000055761 -0.000005031 -0.000057110 -0.000046866 -0.000022113 262.15349999999984 AuxInfo=1/0/N:18,19,20,17,12,9,14,8,7,10,15,16,11,13,6,3,5,2,4,1/CRV:5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:37OOO1OO1NCC3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s3s6s9;s8;s1s5s7;s10;s2s12;s4s14s15;s1;s17;s2;s4;s7;s9;s9;s6;s12;s14;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000223020 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15349999999984 0 1 AuxInfo=1/0/N:18,19,20,17,12,9,14,8,7,10,15,16,11,13,6,3,5,2,4,1/CRV:5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:37OOO1OO1NCC3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s3s6s9;s8;s1s5s7;s10;s2s12;s4s14s15;s1;s17;s2;s4;s7;s9;s9;s6;s12;s14;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30535.inp" -scrdir="/scratch/" chk=000223020-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223020 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 16 16 16 16 16 14 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 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000045 0.130682 0.028331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.331975e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1579.4589167939 234 548 234 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15349999999984 AuxInfo=1/0/N:18,19,20,17,12,9,14,8,7,10,15,16,11,13,6,3,5,2,4,1/CRV:5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:37OOO1OO1NCC3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s3s6s9;s8;s1s5s7;s10;s2s12;s4s14s15;s1;s17;s2;s4;s7;s9;s9;s6;s12;s14;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.467124 0.000000 5.560195 7.811035 0.000000 6.791571 2.863878 7.142161 0.000000 2.337348 6.499972 3.799034 6.853152 0.000000 4.775710 5.666802 2.318937 4.838984 3.503733 0.000000 2.404931 5.063694 3.733230 5.772891 2.487683 2.870125 0.000000 3.156109 3.775806 4.201879 4.243736 3.279972 2.456036 1.531000 0.000000 3.700756 6.246660 2.462183 6.464522 2.943967 2.467242 1.546656 2.537105 0.000000 4.281980 4.248032 3.639470 3.699325 3.684257 1.419087 2.540900 1.417705 2.867399 0.000000 4.595520 6.581248 1.262845 6.128633 3.152869 1.394247 2.591490 2.942803 1.529863 2.497126 0.000000 3.406991 2.492466 5.609129 3.766931 4.255020 3.739207 2.571240 1.411241 3.819490 2.440171 4.348918 0.000000 1.398175 5.638818 4.177781 6.399506 1.250601 3.531666 1.535510 2.488175 2.544412 3.333388 3.247284 3.301606 0.000000 5.301769 3.711358 4.768354 2.383807 4.854827 2.457355 3.842524 2.448717 4.261358 1.413788 3.758836 2.807559 4.536231 0.000000 4.638923 1.408376 6.412308 2.508489 5.320530 4.261040 3.874694 2.464054 4.961624 2.841953 5.190899 1.412554 4.529835 2.451761 0.000000 5.461798 2.419099 6.052888 1.402673 5.565026 3.752592 4.375089 2.845489 5.140832 2.458456 4.947933 2.450839 5.036213 1.408869 1.431549 0.000000 1.499092 6.399295 6.480555 7.701061 2.776113 5.826242 3.803321 4.461760 4.954114 5.421570 5.662606 4.636768 2.462575 6.334665 5.694504 6.462613 0.000000 2.492337 7.802071 6.854757 9.117924 3.345942 6.689650 4.552878 5.553574 5.412462 6.513156 6.230124 5.889953 3.236499 7.579184 7.064872 7.831709 1.530871 0.000000 5.277529 1.464462 8.472477 4.326213 6.786182 6.516288 5.256133 4.284566 6.580321 5.127265 7.211484 2.874601 5.766799 4.902367 2.452602 3.751286 6.169531 7.476932 0.000000 7.249441 2.908913 8.340512 1.478589 7.523470 6.023483 6.678614 5.181840 7.570878 4.835292 7.304158 4.457966 7.077853 3.607997 3.104606 2.475340 7.955382 9.449915 4.271979 0.000000 2.423307 5.091763 4.602219 6.266206 3.276983 3.871724 1.103718 2.163587 2.183248 3.401336 3.517047 2.709866 2.134407 4.584765 4.104231 4.879427 3.906123 4.531337 4.994786 7.116517 0.000000 3.818245 7.195109 2.593710 7.523760 2.920839 3.335889 2.207841 3.495781 1.101802 3.892330 2.131410 4.720263 2.718757 5.300805 5.944052 6.186382 4.906670 5.048847 7.412507 8.585370 2.624819 0.000000 4.458462 6.298361 2.940537 6.545605 4.028196 2.926227 2.170664 2.886687 1.108208 3.205133 2.132206 4.006798 3.476673 4.470865 5.080652 5.277610 5.821142 6.271838 6.600308 7.749113 2.419521 1.782207 0.000000 5.651085 6.217546 2.504419 4.918603 4.163492 1.023517 3.877733 3.367864 3.391696 2.114395 2.057896 4.545672 4.393393 2.657042 4.840597 4.057603 6.582548 7.454605 7.210070 6.107886 4.893317 4.157676 3.807393 0.000000 3.047097 2.765200 6.239428 4.677664 4.474270 4.608542 2.754666 2.155515 4.162086 3.422207 4.989154 1.094373 3.350315 3.901697 2.180399 3.449165 4.277363 5.460437 2.549896 5.190554 2.487449 4.908028 4.322806 5.488239 0.000000 6.245264 4.563242 4.891837 2.544470 5.499934 2.717051 4.732163 3.451701 4.905852 2.193863 4.097102 3.902299 5.370657 1.095143 3.429958 2.146007 7.203198 8.420444 5.854925 3.793444 5.548659 5.912249 5.100292 2.489763 4.996555 0.000000 2.058257 6.122069 7.411268 7.727824 3.765914 6.526698 4.424636 4.866234 5.739796 5.915903 6.501364 4.716712 3.281688 6.670776 5.650581 6.566000 1.101796 2.197912 5.720237 7.809450 4.374614 5.796152 6.514204 7.293332 4.202758 7.590375 0.000000 2.124224 6.504657 6.239713 7.444360 2.456359 5.534018 4.039391 4.512649 5.083003 5.221363 5.494897 4.807636 2.576826 6.048692 5.716273 6.273890 1.104065 2.189432 6.497138 7.662377 4.416600 5.090217 6.052142 6.159692 4.679936 6.807412 1.810343 0.000000 3.446634 8.523921 7.745086 9.842867 4.155798 7.584255 5.596074 6.504572 6.457273 7.409357 7.176411 6.774045 4.210873 8.401591 7.862035 8.613091 2.169374 1.105867 8.176890 10.054933 5.610918 6.079536 7.349414 8.286740 6.341802 9.210139 2.538391 2.553420 0.000000 2.800435 8.231442 6.128943 9.273790 2.877527 6.287725 4.380999 5.528918 4.947043 6.344179 5.667254 6.118630 3.058364 7.512137 7.337079 7.958773 2.181236 1.102698 8.045503 9.739078 4.503276 4.427143 5.863283 7.006759 5.830589 8.275397 3.110319 2.512232 1.787913 0.000000 2.726016 7.929086 7.272817 9.495711 4.024579 7.144109 4.696611 5.792910 5.568714 6.900678 6.604596 6.028983 3.637715 8.003166 7.275418 8.179491 2.184433 1.103745 7.430431 9.857865 4.415050 5.165146 6.285235 7.991903 5.437092 8.912626 2.552810 3.107223 1.789748 1.796627 0.000000 6.288473 2.048441 9.530021 4.751575 7.838963 7.520676 6.355948 5.355297 7.669326 6.114289 8.271970 3.948166 6.838422 5.736072 3.330943 4.466518 7.080137 8.391403 1.099938 4.436711 6.074939 8.508696 7.656223 8.163432 3.643259 6.608929 6.527946 7.400141 9.027148 9.021849 8.324296 0.000000 5.259012 2.130745 8.256145 4.796119 6.826397 6.452427 4.982388 4.167425 6.215917 5.125471 7.000653 2.844784 5.708529 5.082201 2.760014 4.087653 6.325344 7.502119 1.107248 5.018646 4.546664 7.025951 6.083637 7.224504 2.359997 6.071669 5.960124 6.779389 8.294938 8.018464 7.328253 1.805000 0.000000 4.560456 2.134428 8.405567 4.865374 6.250700 6.545940 5.010725 4.226225 6.461498 5.208614 7.153917 2.871650 5.247535 5.159016 2.787844 4.137072 5.282367 6.596075 1.107506 4.721790 4.742312 7.190243 6.637071 7.279794 2.329145 6.157927 4.729399 5.643230 7.224161 7.249458 6.567121 1.805052 1.809905 0.000000 6.926887 3.351939 8.213028 2.132515 7.086353 5.936722 6.606411 5.183435 7.545785 4.822939 7.213839 4.562313 6.770613 3.692378 3.371068 2.764599 7.456963 8.965720 4.624465 1.107085 7.134390 8.497161 7.879026 5.982081 5.287987 3.862433 7.316063 7.047640 9.485095 9.257987 9.471439 4.869339 5.468715 4.825571 0.000000 8.330663 3.855830 9.054973 2.054250 8.500789 6.755182 7.661400 6.145753 8.455847 5.660717 8.083474 5.483651 8.104785 4.331794 4.113451 3.339682 9.032141 10.525890 5.188409 1.100553 8.121373 9.491734 8.584842 6.716802 6.237897 4.283525 8.894181 8.701825 11.121147 10.791503 10.950070 5.215069 5.902287 5.720311 1.806645 0.000000 7.137533 2.249810 8.835597 2.137886 7.751472 6.529557 6.737114 5.284767 7.772327 5.221917 7.717448 4.303721 7.156962 4.152967 2.931619 2.817733 7.852988 9.350988 3.449311 1.101232 7.013577 8.772440 7.902449 6.762175 4.841552 4.556664 7.578185 7.689390 9.952284 9.745046 9.661970 3.442174 4.269241 3.971871 1.809016 1.812979 0.000000 C14H17NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15349999999984 AuxInfo=1/0/N:18,19,20,17,12,9,14,8,7,10,15,16,11,13,6,3,5,2,4,1/CRV:5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:37OOO1OO1NCC3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s8;s3s6s9;s8;s1s5s7;s10;s2s12;s4s14s15;s1;s17;s2;s4;s7;s9;s9;s6;s12;s14;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4242142 0.2315869 0.1696472 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= 11935 NPrTT= 61197 LenC2= 10499 LenP2D= 33524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.84D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 226 226 227 227 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -972.975563999047 -972.814232840559 0.161331158487 -973.182802534161 -0.368569693601 -973.222245083397 -0.039442549236 -973.340584039013 -0.118338955616 -973.348267704182 -0.007683665169 -973.349690747539 -0.001423043357 -973.349907166226 -0.000216418687 -973.349945694742 -0.000038528515 -973.349950957154 -0.000005262412 -973.350052432370 -0.000101475217 -973.350052686432 -0.000000254061 -973.350052686462 -0.000000000030 -973.350052828091 -0.000000141629 -973.350052855968 -0.000000027876 -973.350052857108 -0.000000001140 -973.350052857200 -0.000000000093 -973.350052857212 -0.000000000011 -973.350052857235 -0.000000000024 -973.350052857 19 9.688347244069e+02 -5.434107056567e+03 1.912463362509e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 402653184 MDV= 24465837 LenX= 24465837 LenY= 24410640 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501037. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 4.54D+02 1.35D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.78D+02 1.60D+00. 111 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 6.75D-01 5.75D-02. 111 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 3.62D-04 1.33D-03. 77 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.78D-08 1.75D-05. 11 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 4.39D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.62D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 534 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.028 24.964 193.950 13.124 -15.312 124.048 404.689 74.425 359.384 23.260 -58.761 219.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2987S Mon Dec 4 01:27:35 2017 -18.81111 -18.80335 -18.78408 -18.76614 -18.73271 -14.03678 -10.03291 -10.00325 -9.97124 -9.96968 -9.96202 -9.96119 -9.95828 -9.94032 -9.93846 -9.92709 -9.91728 -9.91666 -9.91221 -9.89881 -1.01135 -0.98059 -0.95454 -0.94831 -0.93552 -0.86630 -0.78386 -0.75226 -0.70487 -0.69380 -0.68767 -0.65144 -0.63841 -0.61794 -0.58184 -0.57319 -0.56413 -0.51963 -0.50174 -0.49163 -0.47979 -0.46366 -0.45390 -0.44071 -0.42853 -0.42401 -0.41230 -0.41033 -0.40540 -0.40169 -0.40032 -0.38953 -0.38089 -0.37899 -0.37056 -0.36679 -0.35607 -0.35273 -0.34602 -0.33516 -0.33048 -0.32267 -0.32162 -0.30484 -0.30052 -0.29088 -0.28627 -0.26237 -0.25038 -0.24694 -0.23028 -0.20728 -0.20165 -0.17793 -0.06423 -0.04312 -0.03275 -0.00056 0.02111 0.04614 0.05473 0.06547 0.07938 0.08066 0.09144 0.09651 0.09991 0.10170 0.12370 0.12517 0.13494 0.13820 0.14200 0.15289 0.15591 0.15845 0.16164 0.16448 0.16753 0.17043 0.17487 0.18270 0.18559 0.18797 0.19049 0.19811 0.20500 0.21474 0.21545 0.22963 0.23206 0.23777 0.24285 0.25205 0.25660 0.26586 0.26856 0.27921 0.28353 0.28722 0.29283 0.29669 0.30134 0.30846 0.31742 0.32665 0.32763 0.34001 0.34471 0.35356 0.36649 0.37396 0.38144 0.38989 0.39979 0.40631 0.40884 0.41029 0.41826 0.42192 0.43858 0.44185 0.44934 0.47198 0.47363 0.48740 0.50031 0.50627 0.52456 0.52611 0.53574 0.54391 0.56572 0.59000 0.59399 0.60528 0.62027 0.64270 0.67202 0.70190 0.70951 0.71870 0.73559 0.76215 0.77766 0.78002 0.78989 0.80894 0.80961 0.83055 0.83268 0.85152 0.85913 0.86910 0.87571 0.89391 0.89708 0.91002 0.91967 0.92801 0.94481 0.97092 0.99022 0.99222 1.01253 1.01636 1.02811 1.04121 1.05782 1.07179 1.07550 1.07984 1.08938 1.09895 1.11646 1.12086 1.12820 1.14493 1.16240 1.17730 1.20661 1.20839 1.24564 1.26404 1.29471 1.33214 1.41822 1.42566 1.48433 1.66680 1.70853 1.74260 1.74991 1.79927 22.26470 22.44785 22.45949 22.48278 22.50623 22.52236 22.54653 22.59945 22.60609 22.61078 22.67110 22.68267 22.72067 22.79988 31.51283 41.50533 41.54390 41.55203 41.56096 41.56810 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O N 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 H H H -0.273190 -0.280733 -0.237678 -0.284778 -0.221066 -0.412877 -0.358232 0.384957 -0.534919 0.343309 0.099259 -0.549189 0.252690 -0.562552 0.221760 0.221621 -0.265151 -0.662468 -0.535390 -0.519651 0.270855 0.255130 0.255274 0.323515 0.258526 0.258304 0.220612 0.237610 0.218650 0.253590 0.225108 0.244588 0.226935 0.222262 0.211968 0.230950 0.260399 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 O O O O O N C C C C C C C C C C C C C C -0.273190 -0.280733 -0.237678 -0.284778 -0.221066 -0.089362 -0.087376 0.384957 -0.024515 0.343309 0.099259 -0.290662 0.252690 -0.304248 0.221760 0.221621 0.193071 0.034881 0.158394 0.183667 0.00000 -9.38061060e-01 -2.66173544e+00 3.77136710e-01 2.31028176e+02 2.49639696e+01 1.93949738e+02 1.31236574e+01 -1.53121224e+01 1.24048298e+02 -9.6531 -1.2629 -0.0009 -0.0007 -0.0005 5.3316 26.7257 31.9791 36.0459 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6785 31.6495 35.8875 44.2262 65.3799 77.2238 94.5340 105.0328 119.6243 149.6621 164.6270 183.7588 200.4699 207.4616 243.4831 250.6228 274.7062 287.1524 307.0447 320.9938 336.4546 385.7209 407.9052 422.4969 450.5339 459.8111 479.6048 496.0903 557.6118 596.7425 620.1414 648.1222 675.3774 694.0413 708.2661 727.1846 731.4814 762.2800 776.8540 814.0989 843.1545 855.2846 858.3006 873.2110 897.7247 936.5010 984.4943 991.6233 1006.2093 1040.9254 1094.2672 1105.7145 1111.8716 1113.7670 1119.4262 1149.3167 1155.4970 1159.0740 1172.3991 1186.8300 1212.0580 1234.2390 1256.6044 1278.4179 1293.9015 1302.8156 1326.0689 1339.9217 1354.2111 1359.7585 1391.9793 1392.3227 1423.9403 1439.8466 1440.9210 1454.3843 1455.7784 1463.2033 1465.9586 1466.7339 1474.6612 1480.8184 1484.9949 1509.7042 1592.6717 1623.9908 1639.2254 1646.4726 2960.2477 2978.5053 2993.9802 2999.5087 3029.8564 3042.8938 3048.5627 3088.1322 3088.5321 3094.0772 3096.2424 3119.8530 3124.4540 3129.8266 3151.9219 3155.3591 3527.5364 4.0951 2.6064 2.2643 3.2715 4.9959 4.0808 3.6306 4.6780 3.0866 2.7555 3.0511 2.3766 1.7049 2.9440 1.8084 2.7495 2.2575 3.1354 4.2664 4.3069 4.2490 6.1080 5.1529 4.5263 4.9359 4.0659 3.9818 2.6585 4.1869 4.9778 4.3792 5.9348 4.0851 1.6973 5.8056 3.9986 4.1537 3.2006 3.3314 1.5002 4.4865 1.7176 2.9150 1.5999 3.8401 6.3427 3.5663 3.3704 2.5988 2.8571 2.3601 3.4622 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