Gaussian 09 GINC-KIMIK2080 CBGUSER 000273009 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 258.21269999999987 0 1 AuxInfo=1/0/N:16,17,18,19,11,12,14,15,5,6,13,20,21,4,7,8,9,10,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2,15.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:34N1N1N1CCCC3C3C3C3C3C3C2C3C3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s7;s8;s1s4;s9;s10;s11;s12;s14s16;s15s17;s2s9;s3s10;s4;s5;s5;s6;s6;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3847.inp" -scrdir="/scratch/" chk=000273009.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 000273009 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 19 13 20 21 5 6 13 22 7 23 24 8 25 26 9 11 10 12 14 20 15 21 16 27 17 28 18 29 19 30 18 31 19 32 33 34 1.1546 1.1568 1.1567 1.5452 1.546 1.4661 1.1284 1.5034 1.11 1.1135 1.5032 1.1142 1.1105 1.4114 1.4026 1.4118 1.4023 1.4064 1.4324 1.4059 1.4321 1.3965 1.0912 1.3975 1.0894 1.3948 1.0913 1.3957 1.092 1.3997 1.0911 1.3984 1.0906 1.0897 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 13 4 4 4 7 7 23 4 4 4 8 8 25 5 5 9 6 6 10 7 7 14 8 8 15 7 7 16 8 8 17 9 9 18 10 10 19 11 11 18 12 12 19 14 14 16 15 15 17 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 13 22 13 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 11 11 10 12 12 14 20 20 15 21 21 16 27 27 17 28 28 18 29 29 19 30 30 18 31 31 19 32 32 16 33 33 17 34 34 112.1138 109.7219 108.7651 109.0249 108.8894 108.2446 111.2583 110.2783 109.3547 110.8061 110.4088 104.5236 112.1108 109.3043 109.8942 109.8491 110.7566 104.6552 121.0885 120.0448 118.8655 121.3326 119.8575 118.8098 120.4212 120.9172 118.6613 120.4494 120.8977 118.6527 120.5471 119.8053 119.6443 120.5707 119.8953 119.5339 119.9073 119.8051 120.2874 119.9142 119.7897 120.2931 120.348 119.7609 119.8907 120.3607 119.7677 119.8711 119.91 120.0069 120.0827 119.8852 119.9151 120.1983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 A57 A58 A59 A60 1 2 3 1 2 3 13 20 21 13 20 21 4 9 10 4 9 10 11 3 1 11 3 1 -1 -1 -1 -2 -2 -2 179.5229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1217 180.1963 179.7672 180.3457 179.9516 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 6 6 6 13 13 13 22 22 22 5 5 5 13 13 13 22 22 22 4 4 23 23 24 24 4 4 25 25 26 26 5 5 11 11 5 5 9 9 6 6 12 12 6 6 10 10 7 7 20 20 8 8 21 21 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 11 9 11 9 11 10 12 10 12 10 12 14 20 14 20 16 27 16 27 15 21 15 21 17 28 17 28 18 29 18 29 19 30 19 30 18 31 18 31 19 32 19 32 16 33 16 33 17 34 17 34 14 33 14 33 15 34 15 34 166.0651 -70.5631 43.8398 -72.6393 50.7325 165.1354 45.5929 168.9648 -76.6323 -61.9772 175.9739 61.6531 176.3272 54.2783 -60.0425 58.4227 -63.6261 -177.9469 -85.7959 93.8039 151.1342 -29.266 35.8173 -144.5829 -73.6391 106.2707 48.0984 -131.9917 163.2152 -16.8749 179.9198 0.108 0.3154 -179.4965 -179.8658 -0.5304 -0.2571 179.0783 178.7293 -1.0777 -1.1816 179.0115 -179.2863 0.7799 0.6258 -179.308 -0.1198 -179.9689 179.6963 -0.1529 0.9203 -178.4477 -179.2685 1.3635 0.0031 179.7698 -179.3334 0.4333 0.1941 179.9342 -179.8719 -0.1318 -0.1382 -179.9056 179.7102 -0.0572 -0.0872 -179.6708 179.2775 -0.3061 0.1975 179.9648 -179.569 0.1983 -0.4693 179.1131 179.7909 -0.6267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 10488 LenP2D= 34460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.35D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00357 0.00701 0.00756 0.01472 0.01493 0.01661 0.01665 0.01959 0.01986 0.02013 0.02068 0.02077 0.02079 0.02081 0.02088 0.02091 0.02113 0.02116 0.02117 0.02118 0.02128 0.02131 0.02473 0.04070 0.04306 0.04458 0.04668 0.05001 0.05495 0.06458 0.07282 0.07944 0.08495 0.08819 0.09195 0.09318 0.12864 0.12869 0.15834 0.15928 0.15993 0.16000 0.16000 0.16000 0.16002 0.16007 0.17147 0.19797 0.21862 0.22001 0.22023 0.22327 0.22539 0.22845 0.24226 0.24436 0.24479 0.24982 0.25431 0.26251 0.26744 0.28120 0.30783 0.31472 0.31972 0.32067 0.32266 0.32512 0.32613 0.34587 0.34656 0.34670 0.34685 0.34742 0.34841 0.34843 0.34873 0.35215 0.40501 0.40669 0.40744 0.41214 0.41442 0.41543 0.43731 0.44567 0.44901 0.45312 0.45700 0.45722 0.46108 0.46169 1.11548 1.29937 1.30880 RFO step: Lambda=-1.06315397D-06. 1 2 3 0.00128738 0.00000144 0.00000000 0.00000106 0.00000003 0.00000003 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 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 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 2.25503 2.26120 2.26096 2.96379 2.96899 2.79148 2.09342 2.87101 2.08893 2.08814 2.87361 2.09009 2.08824 2.70491 2.67333 2.70398 2.67366 2.68745 2.72345 2.68408 2.72217 2.66911 2.07029 2.67077 2.07165 2.66176 2.06815 2.66142 2.06733 2.67256 2.06932 2.67117 2.06966 2.06862 2.06832 1.96114 1.92605 1.89589 1.91345 1.89035 1.87449 1.97095 1.89499 1.86716 1.92271 1.92646 1.87844 1.96995 1.87707 1.89698 1.92545 1.91901 1.87230 2.11087 2.11195 2.06008 2.11563 2.10991 2.05758 2.10752 2.09436 2.08130 2.10825 2.09655 2.07837 2.11648 2.07759 2.08907 2.11879 2.07622 2.08817 2.09447 2.08255 2.10617 2.09630 2.08129 2.10557 2.09816 2.09000 2.09503 2.09624 2.09128 2.09565 2.08966 2.09364 2.09988 2.08905 2.09368 2.10045 3.13243 3.13369 3.13454 3.11650 3.12506 3.12860 2.98696 -1.15859 0.86407 -1.15480 0.98284 3.00549 0.89584 3.03348 -1.22705 -1.08419 3.07117 1.04950 3.05048 0.92265 -1.09902 1.01015 -1.11769 -3.13936 -1.49159 1.62388 2.66953 -0.49819 0.59748 -2.57024 -1.26192 1.86663 0.83843 -2.31621 2.90000 -0.25465 3.11603 -0.02880 -0.00019 3.13816 -3.11515 0.01601 0.00106 3.13222 3.11077 -0.03679 -0.01815 3.11748 -3.12225 0.02414 0.00671 -3.13008 -0.00029 3.14015 -3.13867 0.00177 0.01553 -3.11895 -3.12016 0.02854 -0.00145 3.13708 -3.13254 0.00599 0.00746 -3.13927 -3.13896 -0.00251 -0.00008 -3.14097 -3.14050 0.00179 -0.00101 -3.13920 3.13337 -0.00482 0.00094 -3.14136 -3.13759 0.00330 -0.01038 3.12780 3.13637 -0.00863 0.00016 0.00016 0.00018 0.00007 0.00008 0.00005 -0.00004 0.00011 -0.00001 -0.00005 0.00007 0.00000 -0.00003 0.00006 0.00003 0.00008 0.00001 0.00003 0.00001 0.00003 0.00002 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00008 -0.00004 -0.00004 -0.00001 -0.00002 0.00002 0.00012 0.00000 -0.00006 -0.00004 -0.00004 0.00001 0.00006 -0.00001 -0.00004 0.00009 -0.00006 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00005 -0.00005 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00018 0.00000 -0.00011 0.00005 0.00020 0.00035 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00013 0.00014 0.00014 0.00009 0.00011 0.00027 -0.00002 0.00035 -0.00004 -0.00009 0.00023 -0.00004 -0.00005 0.00001 0.00013 0.00007 0.00010 0.00017 0.00005 0.00015 0.00006 0.00001 -0.00001 0.00004 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00006 0.00000 0.00003 0.00001 0.00002 0.00002 0.00032 0.00013 -0.00020 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-0.00008 -0.00016 -0.00004 -0.00004 0.00003 -0.00011 -0.00003 -0.00001 -0.00014 0.00020 0.00007 -0.00009 -0.00017 0.00001 -0.00006 0.00011 0.00024 -0.00001 0.00012 0.00000 -0.00001 0.00000 0.00004 0.00002 -0.00015 -0.00007 -0.00017 0.00002 0.00000 -0.00010 0.00001 -0.00001 0.00005 -0.00009 0.00006 -0.00008 -0.00011 -0.00003 -0.00008 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00027 -0.00002 0.00011 0.00013 -0.00004 0.00012 -0.00017 0.00002 -0.00009 0.00006 0.00003 0.00016 -0.00023 0.00004 -0.00018 0.00023 -0.00005 0.00020 -0.00009 0.00008 0.00002 0.00006 -0.00007 0.00001 0.00000 -0.00019 0.00018 0.00000 0.00003 -0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00025 0.00000 0.00012 -0.00036 0.00018 0.00025 -0.00032 -0.00034 -0.00019 -0.00036 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-0.00015 0.00044 0.00015 -0.00016 -0.00016 -0.00001 0.00000 0.00000 0.00029 -0.00013 0.00016 2.25516 2.26133 2.26110 2.96393 2.96913 2.79160 2.09334 2.87120 2.08891 2.08805 2.87374 2.09007 2.08818 2.70497 2.67337 2.70412 2.67368 2.68751 2.72347 2.68414 2.72220 2.66913 2.07029 2.67080 2.07166 2.66176 2.06816 2.66144 2.06733 2.67258 2.06932 2.67118 2.06966 2.06863 2.06833 1.96119 1.92617 1.89580 1.91339 1.89041 1.87442 1.97118 1.89490 1.86693 1.92286 1.92629 1.87854 1.97018 1.87724 1.89674 1.92547 1.91879 1.87234 2.11091 2.11199 2.06001 2.11583 2.10980 2.05749 2.10756 2.09433 2.08130 2.10826 2.09662 2.07828 2.11653 2.07755 2.08906 2.11886 2.07614 2.08818 2.09446 2.08253 2.10619 2.09632 2.08127 2.10558 2.09816 2.08999 2.09503 2.09624 2.09129 2.09565 2.08965 2.09363 2.09990 2.08905 2.09369 2.10044 3.13476 3.13376 3.13331 3.11712 3.12777 3.13266 2.98619 -1.15907 0.86353 -1.15552 0.98240 3.00500 0.89504 3.03296 -1.22763 -1.08421 3.07086 1.04918 3.05032 0.92221 -1.09948 1.01007 -1.11804 -3.13973 -1.49143 1.62411 2.66953 -0.49811 0.59738 -2.57026 -1.26355 1.86566 0.83718 -2.31680 2.89867 -0.25530 3.11581 -0.02867 -0.00049 3.13822 -3.11510 0.01613 0.00119 3.13241 3.11112 -0.03747 -0.01845 3.11614 -3.12247 0.02371 0.00715 -3.12985 -0.00005 3.14040 -3.13877 0.00168 0.01555 -3.11923 -3.11911 0.02929 -0.00135 3.13703 -3.13251 0.00588 0.00717 -3.13944 -3.13904 -0.00246 -0.00009 -3.14099 -3.14053 0.00176 -0.00087 -3.13936 3.13381 -0.00467 0.00078 -3.14151 -3.13759 0.00330 -0.01038 3.12809 3.13624 -0.00848 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000351 0.000049 0.006865 0.001287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.599618e-06 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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 19 13 20 21 5 6 13 22 7 23 24 8 25 26 9 11 10 12 14 20 15 21 16 27 17 28 18 29 19 30 18 31 19 32 33 34 1.1933 1.1966 1.1964 1.5684 1.5711 1.4772 1.1078 1.5193 1.1054 1.105 1.5207 1.106 1.105 1.4314 1.4147 1.4309 1.4148 1.4221 1.4412 1.4204 1.4405 1.4124 1.0955 1.4133 1.0963 1.4085 1.0944 1.4084 1.094 1.4143 1.095 1.4135 1.0952 1.0947 1.0945 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 5 6 6 13 4 4 4 7 7 23 4 4 4 8 8 25 5 5 9 6 6 10 7 7 14 8 8 15 7 7 16 8 8 17 9 9 18 10 10 19 11 11 18 12 12 19 14 14 16 15 15 17 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 13 22 13 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 11 11 10 12 12 14 20 20 15 21 21 16 27 27 17 28 28 18 29 29 19 30 30 18 31 31 19 32 32 16 33 33 17 34 34 112.3651 110.3548 108.6265 109.6324 108.3092 107.4006 112.9269 108.5752 106.9804 110.1632 110.3783 107.6268 112.8701 107.548 108.6891 110.3203 109.9512 107.2748 120.9441 121.0057 118.034 121.2165 120.889 117.8904 120.7522 119.9981 119.2495 120.7936 120.1236 119.082 121.2655 119.0372 119.6947 121.3976 118.9584 119.6434 120.004 119.3212 120.6747 120.1094 119.2491 120.6403 120.2155 119.7482 120.0361 120.1057 119.8215 120.0721 119.7289 119.9567 120.3145 119.694 119.9588 120.347 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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 A55 A56 A57 A58 A59 1 2 3 1 2 13 20 21 13 20 4 9 10 4 9 11 3 1 11 3 -1 -1 -1 -2 -2 179.4751 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002 179.547 179.596 178.5624 179.0529 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 6 6 6 13 13 13 22 22 22 5 5 5 13 13 13 22 22 22 4 4 23 23 24 24 4 4 25 25 26 26 5 5 11 11 5 5 9 9 6 6 12 12 6 6 10 10 7 7 20 20 8 8 21 21 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 11 9 11 9 11 10 12 10 12 10 12 14 20 14 20 16 27 16 27 15 21 15 21 17 28 17 28 18 29 18 29 19 30 19 30 18 31 18 31 19 32 19 32 16 33 16 33 17 34 17 34 14 33 14 33 15 34 15 171.1402 -66.3822 49.5073 -66.1652 56.3124 172.2019 51.3281 173.8057 -70.3048 -62.1193 175.9648 60.1317 174.7798 52.8639 -62.9693 57.8771 -64.0388 -179.872 -85.4618 93.0413 152.9529 -28.544 34.2332 -147.2637 -72.3025 106.9498 48.0384 -132.7092 166.1575 -14.5901 178.5355 -1.6501 -0.0109 179.8035 -178.4848 0.9175 0.0607 179.463 178.2341 -2.1077 -1.04 178.6183 -178.8919 1.3833 0.3847 -179.3402 -0.0167 179.9172 -179.8325 0.1015 0.8897 -178.7028 -178.7721 1.6354 -0.0832 179.7417 -179.4816 0.3433 0.4275 -179.8671 -179.8494 -0.1441 -0.0046 -179.9645 -179.9377 0.1025 -0.0577 -179.8632 179.5291 -0.2764 0.0539 -179.9865 -179.7706 0.1891 -0.5948 179.2099 179.7006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.21269999999987 AuxInfo=1/0/N:16,17,18,19,11,12,14,15,5,6,13,20,21,4,7,8,9,10,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2,15.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:34N1N1N1CCCC3C3C3C3C3C3C2C3C3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s7;s8;s1s4;s9;s10;s11;s12;s14s16;s15s17;s2s9;s3s10;s4;s5;s5;s6;s6;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.384492 0.000000 5.326968 4.356998 0.000000 2.620742 4.008104 3.768310 0.000000 3.458064 3.644709 4.956769 1.545236 0.000000 3.452257 4.572669 3.648077 1.545954 2.564428 0.000000 3.845631 3.531024 5.453520 2.516440 1.503378 3.879521 0.000000 4.876810 3.864051 3.529480 2.529648 3.061098 1.503229 4.322268 0.000000 4.948398 2.589181 5.305139 3.328281 2.538441 4.599264 1.411443 4.686180 0.000000 5.607572 3.421879 2.588794 3.237395 3.904461 2.541644 4.856645 1.411778 4.845884 0.000000 3.718543 4.858434 6.506734 3.380847 2.517721 4.806879 1.402599 5.512146 2.422986 6.144134 0.000000 5.791854 4.311051 4.856609 3.500466 3.499875 2.515003 4.830594 1.402348 5.226789 2.422363 6.003395 0.000000 1.154634 5.310026 4.516685 1.466135 2.462993 2.453006 3.065363 3.797359 4.112316 4.527102 3.333725 4.740133 0.000000 5.758234 3.486838 6.258530 4.568249 3.828928 5.932397 2.445531 6.068735 1.406450 6.122267 2.800766 6.622260 5.107220 0.000000 6.971173 3.478466 3.487131 4.502666 4.878461 3.830667 5.733742 2.445721 5.489229 1.405938 7.099413 2.800233 5.865490 6.697815 0.000000 4.735945 5.382650 7.296052 4.596671 3.805148 6.084514 2.430773 6.716626 2.793966 7.183645 1.396530 7.240627 4.495216 2.418965 8.060517 0.000000 7.113573 4.361486 5.381949 4.690356 4.560467 3.804273 5.713199 2.431657 5.831776 2.793680 6.979033 1.397471 6.025292 7.162087 2.418420 8.113565 0.000000 5.667487 4.824936 7.190118 5.087060 4.319921 6.565012 2.816583 6.955054 2.424803 7.177272 2.425820 7.507780 5.264950 1.394773 7.889618 1.399675 8.195096 0.000000 7.625358 3.971082 4.825921 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.16034 0.82965 0.94604 0.73335 0.88668 1.02731 0.83568 0.19651 0.16242 0.20578 1.16033 0.82964 0.94348 0.75767 1.01873 0.88300 0.84614 0.14556 0.20120 0.20463 1.16035 0.82965 0.94501 0.75148 0.83558 0.92515 0.98318 0.21245 0.18236 0.17071 1.17430 0.81400 0.72841 0.59484 0.86737 0.83619 0.93731 -0.00771 0.00568 0.14371 1.17422 0.81407 0.71605 0.74615 0.89029 0.89796 0.90284 0.12240 0.19882 0.18015 1.17423 0.81408 0.71718 0.74531 0.85210 0.90405 0.93137 0.09765 0.15583 0.26050 1.17437 0.81379 0.75734 0.39326 0.92030 0.82673 0.84749 -0.09534 0.02933 -0.07623 1.17436 0.81381 0.75672 0.39495 0.80768 0.87810 0.91045 0.10391 -0.05099 -0.20150 1.17425 0.81388 0.75221 0.41816 0.88637 0.86632 0.89913 -0.04450 0.05802 -0.04812 1.17425 0.81387 0.75292 0.41545 0.86379 0.89612 0.89253 0.11264 -0.04541 -0.14069 1.17436 0.81399 0.75497 0.54081 0.91370 0.83977 0.87772 0.02556 0.20987 0.23209 1.17435 0.81399 0.75328 0.53751 0.81490 0.88596 0.93249 0.20579 0.11128 0.19474 1.17459 0.81360 0.78271 0.32169 0.83225 0.91974 0.79339 0.19897 0.14882 0.22282 1.17437 0.81396 0.75562 0.55416 0.90935 0.83858 0.87161 0.05247 0.21119 0.19515 1.17438 0.81394 0.75727 0.56324 0.79155 0.87121 0.95204 0.18629 0.08593 0.16787 1.17440 0.81409 0.75890 0.51934 0.93980 0.82316 0.85183 0.12866 0.14878 0.07291 1.17440 0.81409 0.75846 0.51831 0.79230 0.88933 0.93363 0.16595 0.11382 0.07004 1.17438 0.81413 0.75582 0.52764 0.93364 0.82777 0.86374 0.09961 0.11902 0.10930 1.17438 0.81413 0.75650 0.52670 0.81011 0.90223 0.91229 0.20472 0.15382 -0.03363 1.17453 0.81345 0.78158 0.34248 0.92301 0.83549 0.81326 0.18059 0.20776 0.23080 1.17453 0.81347 0.78241 0.33022 0.80617 0.86449 0.90153 0.21902 0.22247 0.19185 0.49930 0.19084 0.51003 0.24598 0.50706 0.22614 0.50566 0.23099 0.51076 0.24675 0.51551 0.22751 0.51863 0.22980 0.51495 0.22435 0.51413 0.22559 0.51670 0.24154 0.51743 0.24498 0.51677 0.23896 0.51672 0.24029 1.0960 4.1485 -3.9288 5.8178 -101.3762 -139.5106 -121.4640 -0.8551 10.8329 2.3258 19.4074 -18.7270 -0.6804 -0.8551 10.8329 2.3258 56.0619 73.0458 -46.2098 -48.4645 43.3202 12.2131 9.7098 23.4725 -5.7654 1.2794 -4507.3931 -2139.6034 -1195.9005 73.1824 -70.5461 278.7680 -206.1658 -42.7858 -79.5774 -1100.8665 -995.1623 -528.2866 36.0908 41.1934 34.3173 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 0 258.21269999999987 AuxInfo=1/0/N:16,17,18,19,11,12,14,15,5,6,13,20,21,4,7,8,9,10,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2,15.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:34N1N1N1CCCC3C3C3C3C3C3C2C3C3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s7;s8;s1s4;s9;s10;s11;s12;s14s16;s15s17;s2s9;s3s10;s4;s5;s5;s6;s6;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.399170 0.000000 5.332344 4.476383 0.000000 2.670267 4.043028 3.779987 0.000000 3.526760 3.650999 4.995013 1.568370 0.000000 3.521351 4.700621 3.667772 1.571122 2.608338 0.000000 3.859401 3.567921 5.585952 2.573797 1.519274 3.961472 0.000000 4.965329 4.075989 3.571816 2.576400 3.126916 1.520650 4.459059 0.000000 4.937415 2.637663 5.477279 3.395355 2.567773 4.726559 1.431378 4.892587 0.000000 5.690458 3.640534 2.636889 3.281658 3.963603 2.572004 5.012850 1.430884 5.072817 0.000000 3.733753 4.908658 6.661583 3.451998 2.554162 4.877743 1.414666 5.634772 2.439986 6.301140 0.000000 5.915274 4.562712 4.910019 3.572183 3.595450 2.554053 4.983982 1.414841 5.458981 2.437874 6.133953 0.000000 1.193311 5.306019 4.498456 1.477187 2.500713 2.491994 3.075743 3.853397 4.106884 4.574376 3.363578 4.831422 0.000000 5.722330 3.563225 6.473680 4.647710 3.875282 6.069496 2.480531 6.295106 1.422136 6.383905 2.823563 6.874791 5.097294 0.000000 7.071376 3.762026 3.555437 4.563425 4.954019 3.877062 5.916390 2.479062 5.757709 1.420352 7.283321 2.820118 5.929926 7.014308 0.000000 4.715110 5.458654 7.496376 4.680844 3.857900 6.179189 2.463802 6.879662 2.821025 7.390516 1.412435 7.413932 4.511388 2.441273 8.305907 0.000000 7.250311 4.671522 5.457497 4.776054 4.667761 3.860268 5.897384 2.466315 6.108856 2.821097 7.143529 1.413310 6.128105 7.472725 2.440047 8.332430 0.000000 5.628087 4.910636 7.415837 5.175761 4.377444 6.689401 2.858412 7.162995 2.451499 7.428353 2.450641 7.734757 5.265513 1.408544 8.191344 1.414258 8.477857 0.000000 7.752191 4.295720 4.904720 5.181995 5.253066 4.379929 6.311994 2.859479 6.241492 2.451094 7.662925 2.449411 6.594034 7.533639 1.408362 8.740857 1.413521 8.686479 0.000000 5.637990 1.196573 4.783180 3.536027 2.933887 4.536260 2.487696 4.277969 1.441187 4.154588 3.764107 4.824022 4.624154 2.470300 4.594661 4.262111 5.217732 3.761562 5.109523 0.000000 5.343251 3.896070 1.196450 3.314469 4.363192 2.942819 5.167976 2.488252 5.128344 1.440510 6.365976 3.762895 4.342802 6.293098 2.466062 7.330248 4.261291 7.301060 3.758735 4.307704 0.000000 3.192268 3.432055 2.959336 1.107793 2.190171 2.188414 2.746746 2.793351 3.105353 2.982212 3.770468 3.977844 2.094762 4.285527 4.227584 4.782310 4.981276 4.997668 5.083080 3.022195 2.664392 0.000000 3.527894 4.661467 5.857195 2.187754 1.105416 2.886356 2.165160 3.570254 3.435582 4.667268 2.692258 3.769429 2.707777 4.618671 5.652919 4.087000 4.938961 4.876588 5.768508 3.946962 5.188329 3.091865 0.000000 4.528719 3.029171 4.939695 2.166344 1.104994 2.725505 2.167572 2.659625 2.728986 3.424821 3.404073 2.879390 3.423253 4.124327 4.177854 4.591440 3.749294 4.880860 4.316868 2.593091 4.113477 2.551606 1.784019 0.000000 3.480365 5.354341 3.223177 2.177059 3.538938 1.106031 4.742735 2.168827 5.447475 2.806958 5.570723 3.343791 2.653422 6.717015 4.178304 6.808753 4.549536 7.310755 4.885932 5.244245 2.751461 2.514236 3.841984 3.755555 0.000000 3.593408 5.497929 4.742671 2.191394 2.836837 1.105049 4.286201 2.163394 5.274699 3.465650 5.010827 2.645337 2.751640 6.609611 4.636379 6.391717 4.053229 7.084495 4.869902 5.246583 4.007651 3.093737 2.673237 3.030812 1.780540 0.000000 3.303513 5.733528 7.046167 3.532766 2.750731 4.803964 2.169336 5.750812 3.434236 6.608390 1.095550 6.188418 3.148681 3.919060 7.677299 2.174463 7.321304 3.440569 7.994797 4.651394 6.724942 4.113307 2.475617 3.721068 5.468216 4.717706 0.000000 5.792275 5.266791 5.737476 3.739277 3.572092 2.748264 5.025309 2.169225 5.732447 3.432719 6.001102 1.096270 4.808950 7.133628 3.916362 7.342643 2.175290 7.835606 3.439934 5.334399 4.651317 4.403120 3.413973 3.009766 3.617478 2.386392 5.886898 0.000000 6.654219 3.528009 6.713937 5.435148 4.744504 6.784660 3.465146 6.839690 2.178208 6.726680 3.917886 7.421293 5.990542 1.094419 7.194692 3.438837 7.858158 2.180510 7.747683 2.679475 6.584328 4.915362 5.567217 4.825335 7.396445 7.417735 5.013403 7.793628 0.000000 7.737950 3.964836 3.514573 5.299185 5.759979 4.745650 6.558982 3.462655 6.206288 2.175463 7.940789 3.913946 6.620648 7.346204 1.093984 8.854509 3.437051 8.595784 2.179618 4.938266 2.672632 4.773210 6.555639 5.017641 4.906810 5.596551 8.425010 5.010211 7.381675 0.000000 5.061025 6.553684 8.401885 5.493041 4.727800 6.967572 3.449844 7.786804 3.916041 8.370432 2.174617 8.304287 5.092036 3.434244 9.334856 1.095037 9.280568 2.179355 9.756044 5.357144 8.283162 5.678593 4.780026 5.534421 7.552381 7.079514 2.498498 8.142926 4.346683 9.906088 0.000000 8.039265 5.430095 6.552593 5.634456 5.331048 4.729637 6.543108 3.452486 6.791747 3.916283 7.726668 2.176342 6.946331 8.125523 3.433602 8.914382 1.095215 9.092177 2.179224 5.951335 5.356451 5.938872 5.446432 4.387010 5.469679 4.730697 7.855675 2.500178 8.514819 4.345576 9.830729 0.000000 6.512553 5.729124 8.273320 6.231940 5.472077 7.759048 3.953074 8.226760 3.444057 8.428086 3.443696 8.806956 6.248118 2.173051 9.150987 2.182028 9.509233 1.094665 9.666752 4.641168 8.236137 5.998647 5.951063 5.956487 8.344338 8.166913 4.345422 8.920218 2.513503 9.490276 2.514905 10.113210 0.000000 8.829867 4.839416 5.720005 6.236333 6.220218 5.474328 7.192498 3.953957 6.996078 3.443038 8.560515 3.443020 7.664444 8.217570 2.172780 9.578440 2.181582 9.428797 1.094508 5.774728 4.636842 6.086043 6.738774 5.228635 5.962577 5.943987 8.942625 4.345520 8.324971 2.512493 10.611786 2.515321 10.368010 0.000000 0.4950233 0.2153717 0.1907127 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 10418 LenP2D= 34115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.84D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 232 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -856.497713302743 -856.508457224918 -0.010743922176 -856.633757983842 -0.125300758923 -856.389425747342 0.244332236500 -856.735012355261 -0.345586607919 -856.747295300651 -0.012282945390 -856.747666534683 -0.000371234031 -856.747696936046 -0.000030401364 -856.747708403197 -0.000011467151 -856.747776059811 -0.000067656614 -856.747775957576 0.000000102234 -856.747776334271 -0.000000376695 -856.747776551692 -0.000000217422 -856.747776576338 -0.000000024646 -856.747776577702 -0.000000001363 -856.747776577763 -0.000000000061 -856.747776577769 -0.000000000006 -856.747776577787 -0.000000000018 -856.747776578 18 8.532303547194e+02 -4.939918851634e+03 1.754922988302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.31196991e-01 1.63214410e+00 -1.54571496e+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 32 33 34 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.041684205 -0.075841444 -0.013525495 -0.074283013 0.039099731 0.024718141 0.014285877 -0.054265377 0.068262382 -0.002543583 -0.000844512 0.010944080 -0.003352359 0.011993367 -0.010265033 -0.010381210 -0.014198382 -0.003683886 -0.002485741 -0.001604476 -0.011023352 0.001608908 -0.007021381 -0.007559215 -0.003684995 0.003379236 0.003889876 -0.000577184 -0.000870737 0.005876474 0.000169944 -0.004069669 -0.004475668 0.001104402 -0.000007493 -0.003492072 -0.036743512 0.069017158 0.016552895 0.001959631 0.006255835 0.009133755 -0.004253866 0.003875200 0.008641274 0.011037607 -0.005592969 -0.002458897 -0.002674120 0.008067956 -0.009402185 0.008880315 0.002375348 0.005680096 -0.005568382 0.008292424 0.003449705 0.067815651 -0.035396089 -0.023364539 -0.012825820 0.049099157 -0.063224804 0.000487007 -0.003230535 -0.011924267 0.000569015 -0.002895864 0.003452408 0.001074312 -0.004861600 0.004496017 0.003937551 0.003219578 0.000863361 0.001940891 0.003407434 0.002386386 -0.000890802 -0.001137626 -0.002425556 0.001709672 -0.002060620 -0.003470885 -0.000676119 0.001465811 0.001448325 -0.000068052 -0.000222117 0.001323518 0.002471191 -0.001170292 -0.000676596 -0.000707127 0.002135362 -0.002496830 0.002756541 0.000907049 0.001793856 -0.001776834 0.002700538 0.000556735 0.075841444 0.020933112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -856.762619937065 -856.762673978803 -0.000054041739 -856.762674642952 -0.000000664149 -856.762674686570 -0.000000043618 -856.762675095314 -0.000000408743 -856.762675111946 -0.000000016632 -856.762675112519 -0.000000000573 -856.762675112539 -0.000000000020 -856.762675112521 0.000000000017 -856.762675113 9 8.521769750072e+02 -4.889791334065e+03 1.730488666255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.027470 -14.024632 -14.020521 -9.968448 -9.963976 -9.962158 -9.960234 -9.956887 -9.953443 -9.951934 -9.951499 -9.939579 -9.937621 -9.936835 -9.935546 -9.935404 -9.934384 -9.933459 -9.932736 -9.931869 -9.930883 -0.850865 -0.847944 -0.844209 -0.814613 -0.811352 -0.772121 -0.731701 -0.720161 -0.717788 -0.702150 -0.650449 -0.617908 -0.599103 -0.594153 -0.563391 -0.561331 -0.512613 -0.508529 -0.486779 -0.461345 -0.453285 -0.449376 -0.439841 -0.425277 -0.414976 -0.410597 -0.408588 -0.390455 -0.380788 -0.369732 -0.367054 -0.357274 -0.353065 -0.340769 -0.336938 -0.335641 -0.334368 -0.321191 -0.318017 -0.311921 -0.308505 -0.306890 -0.304558 -0.301505 -0.296301 -0.293261 -0.254022 -0.250453 -0.246278 -0.242850 -0.093463 -0.091891 -0.066588 -0.063869 -0.028393 -0.023660 -0.019307 -0.014652 0.015411 0.017021 0.055848 0.063583 0.073539 0.080897 0.088199 0.094279 0.098209 0.104100 0.112170 0.114677 0.117966 0.122420 0.128855 0.132663 0.136868 0.138910 0.145755 0.159553 0.160297 0.173670 0.176237 0.186617 0.197679 0.209540 0.219435 0.221820 0.229254 0.243252 0.246844 0.249978 0.254033 0.264229 0.270771 0.273283 0.278927 0.292018 0.294537 0.300743 0.304155 0.309110 0.316644 0.322555 0.328358 0.336541 0.338585 0.342135 0.347916 0.350973 0.352714 0.358607 0.365085 0.366369 0.371040 0.376186 0.384365 0.388420 0.399627 0.401347 0.405596 0.417542 0.418233 0.424626 0.426568 0.437442 0.443291 0.444708 0.456870 0.460645 0.473010 0.485767 0.507401 0.513432 0.521313 0.528806 0.530924 0.537971 0.545910 0.560631 0.579563 0.590179 0.592260 0.602468 0.613345 0.622697 0.629114 0.639895 0.646949 0.669159 0.675068 0.682265 0.700597 0.712043 0.718506 0.725070 0.726285 0.736592 0.776487 0.785603 0.795462 0.820070 0.847727 0.851210 0.883726 0.904294 0.909565 0.928358 0.931753 0.935165 0.972494 0.983282 0.997109 1.001008 1.020095 1.056974 1.072069 1.102529 1.111183 1.132338 1.143883 1.161971 1.175965 1.186825 1.214852 1.223258 1.249135 1.280554 1.291350 1.311736 1.371168 1.372688 1.419373 1.431097 1.475212 1.491194 22.265978 22.310326 22.471785 22.500671 22.517632 22.552207 22.555006 22.602820 22.605711 22.633079 22.648730 22.654107 22.660177 22.668822 22.674716 22.687710 22.756820 22.758936 31.485720 31.490001 31.496800 22.047691 22.047868 22.047736 15.957870 15.954238 15.954034 15.946930 15.946900 15.948272 15.954895 15.954794 15.954559 15.954364 15.956150 15.955679 15.955847 15.955625 15.954464 15.955744 15.955687 15.954326 2.126463 2.136818 2.186185 1.602702 1.573525 1.477163 1.556244 1.649917 1.629438 1.635788 1.548307 1.567866 1.542185 1.527117 1.431890 1.390367 1.294919 1.338771 1.175107 1.322013 1.301128 1.267298 1.341921 1.222683 1.209176 1.243125 1.243694 1.313848 1.223937 1.223055 1.103366 1.185879 1.271244 1.481340 1.419134 1.378591 1.398641 1.241228 1.237573 1.889695 1.921290 1.769217 1.556697 1.589347 1.525867 1.446105 1.188623 1.238614 1.325878 1.303834 1.531624 1.519709 1.440003 1.442675 1.820267 1.862908 1.814601 1.782550 1.727378 1.743940 1.414354 1.316004 1.354535 1.163935 1.698714 1.373820 1.466145 1.313769 1.223543 1.185148 1.210160 1.223895 1.243042 1.447048 1.249631 1.326027 1.281440 1.733198 1.401549 1.704507 1.458147 1.668720 1.128673 1.233126 1.290712 1.178952 1.305786 1.262962 1.394994 1.241474 1.370194 1.417953 1.757387 1.418036 1.441406 1.633202 1.627266 1.481510 1.471478 1.409572 1.561730 1.863566 1.704567 1.759473 1.975485 1.694269 1.695238 1.622657 1.676364 1.582663 2.061756 1.737821 1.769270 1.708325 1.685946 1.706340 1.800229 1.705902 2.148012 1.863649 1.884308 1.844764 1.860677 1.765116 1.934851 1.919597 1.766271 1.743847 1.718267 1.958205 1.753048 1.961613 2.016947 1.777983 1.803809 2.150363 1.930235 1.896640 2.096982 3.035667 3.125109 1.900969 2.132310 1.995967 1.976247 2.152790 2.099123 2.117593 2.030950 2.104927 2.199178 2.380248 2.155325 2.239407 2.200136 2.161013 2.162589 2.348543 2.607386 3.781385 3.870560 4.171870 2.967022 2.923801 2.955797 2.944892 2.902331 3.273042 2.964590 3.048742 3.110863 3.206425 3.136388 3.183582 2.819683 2.750750 2.823938 2.980423 2.860133 2.909432 2.632736 2.891699 2.819536 3.143203 3.017965 2.921924 2.923031 3.209383 3.492013 3.719759 3.444297 2.966991 3.028597 3.066416 57.412067 57.408932 57.417209 57.412834 57.413011 57.404255 57.404563 57.405223 57.405446 57.410332 57.395890 57.396697 57.390528 57.392719 57.397085 57.394991 57.382109 57.382914 80.059840 80.059643 80.058161 8.521769750072D+02 PT4022.500S 2018-03-13T21:33:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.016243 0.009607 0.004093 -0.094105 -0.642944 -0.652287 0.408965 0.412498 0.224289 0.264537 -0.382848 -0.424301 -0.208595 -0.376465 -0.363726 -0.231875 -0.230323 -0.225052 -0.221242 -0.302954 -0.306149 0.309858 0.243982 0.266808 0.263346 0.242494 0.256986 0.251572 0.260699 0.260287 0.241755 0.237591 0.244275 0.242983 0.00000 -9.96216 -9.96023 -9.95689 -9.95344 -9.95193 -9.95150 -9.93958 -9.93762 -9.93684 -9.93555 -9.93540 -9.93438 -9.93346 -9.93274 -9.93187 -9.93088 -0.85087 -0.84794 -0.84421 -0.81461 -0.81135 -0.77212 -0.73170 -0.72016 -0.71779 -0.70215 -0.65045 -0.61791 -0.59910 -0.59415 -0.56339 -0.56133 -0.51261 -0.50853 -0.48678 -0.46134 -0.45329 -0.44938 -0.43984 -0.42528 -0.41498 -0.41060 -0.40859 -0.39046 -0.38079 -0.36973 -0.36705 -0.35727 -0.35306 -0.34077 -0.33694 -0.33564 -0.33437 -0.32119 -0.31802 -0.31192 -0.30851 -0.30689 -0.30456 -0.30150 -0.29630 -0.29326 -0.25402 -0.25045 -0.24628 -0.24285 -0.09346 -0.09189 -0.06659 -0.06387 -0.02839 -0.02366 -0.01931 -0.01465 0.01541 0.01702 0.05585 0.06358 0.07354 0.08090 0.08820 0.09428 0.09821 0.10410 0.11217 0.11468 0.11797 0.12242 0.12885 0.13266 0.13687 0.13891 0.14576 0.15955 0.16030 0.17367 0.17624 0.18662 0.19768 0.20954 0.21943 0.22182 0.22925 0.24325 0.24684 0.24998 0.25403 0.26423 0.27077 0.27328 0.27893 0.29202 0.29454 0.30074 0.30415 0.30911 0.31664 0.32255 0.32836 0.33654 0.33859 0.34214 0.34792 0.35097 0.35271 0.35861 0.36509 0.36637 0.37104 0.37619 0.38437 0.38842 0.39963 0.40135 0.40560 0.41754 0.41823 0.42463 0.42657 0.43744 0.44329 0.44471 0.45687 0.46065 0.47301 0.48577 0.50740 0.51343 0.52131 0.52881 0.53092 0.53797 0.54591 0.56063 0.57956 0.59018 0.59226 0.60247 0.61335 0.62270 0.62911 0.63989 0.64695 0.66916 0.67507 0.68226 0.70060 0.71204 0.71851 0.72507 0.72628 0.73659 0.77649 0.78560 0.79546 0.82007 0.84773 0.85121 0.88373 0.90429 0.90956 0.92836 0.93175 0.93517 0.97249 0.98328 0.99711 1.00101 1.02010 1.05697 1.07207 1.10253 1.11118 1.13234 1.14388 1.16197 1.17597 1.18682 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0.51419 0.24445 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 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.014968 -0.024196 -0.021697 -0.103855 -0.619215 -0.626067 0.405647 0.405452 0.225314 0.261987 -0.376462 -0.410874 -0.185702 -0.363930 -0.356054 -0.227856 -0.227452 -0.222676 -0.219284 -0.288605 -0.294295 0.309887 0.236962 0.263260 0.263890 0.238768 0.251261 0.244092 0.258432 0.259885 0.239292 0.236211 0.241487 0.241359 0.00000 3.90411210e-01 1.62193721e+00 -1.67607354e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9923 4.1226 -4.2602 6.0107 -99.7585 -140.5142 -121.7062 -1.7752 11.0351 2.3847 20.9011 -19.8546 -1.0466 -1.7752 11.0351 2.3847 59.6643 70.6827 -51.7016 -51.7075 49.5792 10.5065 10.6171 21.1149 -11.9657 3.5700 -4783.1953 -2137.8740 -1219.1959 50.6877 -93.9674 278.9255 -184.4497 -67.5639 -70.2687 -1160.0051 -1052.0110 -531.2297 45.5886 29.4294 30.5533 0 -856.7626751 6.995E-9 6.722E-5 15.5394826,-14.7613732,-0.7781094,-1.3198525,8.2043096,1.7729523 C01 [X(C18H13N3)] 0.3904112 1.6219372 -1.6760735 @ 0.000019033 -0.000181853 0.000002992 -0.000107336 0.000071108 0.000141435 0.000167917 -0.000036995 0.000162073 -0.000092356 -0.000030207 0.000015316 0.000009896 0.000017980 -0.000054884 -0.000010620 -0.000039652 0.000002370 -0.000004545 0.000024394 0.000007456 0.000034668 0.000015212 -0.000031868 0.000063168 0.000053433 0.000094748 0.000142872 0.000092799 0.000044379 0.000016700 -0.000002434 0.000010764 -0.000046104 -0.000039188 -0.000016705 0.000066779 0.000175524 -0.000030844 0.000016613 -0.000011374 0.000015533 -0.000002600 0.000014729 0.000029608 0.000016032 0.000010344 -0.000000973 -0.000001805 0.000021079 -0.000004606 0.000006346 0.000002854 0.000010209 -0.000016493 -0.000000199 -0.000006681 0.000063317 -0.000077409 -0.000213533 -0.000359958 -0.000058955 -0.000176141 0.000019010 -0.000005633 -0.000040349 -0.000018259 -0.000006589 0.000006029 0.000020105 -0.000042325 0.000013710 -0.000012677 0.000003743 -0.000020570 0.000006225 0.000018995 0.000021760 0.000001838 0.000012188 0.000000153 0.000006226 -0.000003015 0.000002032 -0.000000226 -0.000004649 0.000010968 0.000002969 -0.000000504 -0.000004818 0.000000358 -0.000001206 0.000005023 0.000002396 0.000007361 -0.000001823 0.000002033 0.000001946 0.000010576 -0.000011522 -0.000001502 -0.000003340 258.21269999999987 AuxInfo=1/0/N:16,17,18,19,11,12,14,15,5,6,13,20,21,4,7,8,9,10,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2,15.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:34N1N1N1CCCC3C3C3C3C3C3C2C3C3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s7;s8;s1s4;s9;s10;s11;s12;s14s16;s15s17;s2s9;s3s10;s4;s5;s5;s6;s6;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000273009 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 258.21269999999987 0 1 AuxInfo=1/0/N:16,17,18,19,11,12,14,15,5,6,13,20,21,4,7,8,9,10,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2,15.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:34N1N1N1CCCC3C3C3C3C3C3C2C3C3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s7;s8;s1s4;s9;s10;s11;s12;s14s16;s15s17;s2s9;s3s10;s4;s5;s5;s6;s6;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13734.inp" -scrdir="/scratch/" chk=000273009-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 000273009 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000331 0.000087 0.078574 0.021317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.748810e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1450.3629886344 236 556 236 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.21269999999987 AuxInfo=1/0/N:16,17,18,19,11,12,14,15,5,6,13,20,21,4,7,8,9,10,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2,15.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:34N1N1N1CCCC3C3C3C3C3C3C2C3C3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s7;s8;s1s4;s9;s10;s11;s12;s14s16;s15s17;s2s9;s3s10;s4;s5;s5;s6;s6;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.399170 0.000000 5.332344 4.476383 0.000000 2.670267 4.043028 3.779987 0.000000 3.526760 3.651000 4.995013 1.568369 0.000000 3.521352 4.700621 3.667773 1.571123 2.608338 0.000000 3.859402 3.567920 5.585951 2.573797 1.519274 3.961472 0.000000 4.965329 4.075990 3.571815 2.576400 3.126916 1.520650 4.459058 0.000000 4.937416 2.637664 5.477279 3.395356 2.567773 4.726560 1.431378 4.892587 0.000000 5.690458 3.640534 2.636889 3.281658 3.963603 2.572003 5.012850 1.430884 5.072818 0.000000 3.733753 4.908658 6.661583 3.451998 2.554162 4.877743 1.414666 5.634772 2.439986 6.301140 0.000000 5.915274 4.562712 4.910019 3.572183 3.595450 2.554053 4.983981 1.414841 5.458981 2.437874 6.133953 0.000000 1.193311 5.306018 4.498456 1.477187 2.500712 2.491994 3.075743 3.853397 4.106884 4.574376 3.363577 4.831422 0.000000 5.722330 3.563226 6.473680 4.647711 3.875283 6.069497 2.480531 6.295107 1.422136 6.383906 2.823563 6.874792 5.097294 0.000000 7.071377 3.762026 3.555437 4.563425 4.954020 3.877062 5.916390 2.479062 5.757709 1.420352 7.283321 2.820118 5.929926 7.014309 0.000000 4.715111 5.458654 7.496376 4.680844 3.857900 6.179189 2.463802 6.879662 2.821025 7.390517 1.412435 7.413932 4.511388 2.441273 8.305907 0.000000 7.250311 4.671521 5.457497 4.776054 4.667761 3.860267 5.897384 2.466316 6.108856 2.821096 7.143528 1.413310 6.128105 7.472725 2.440046 8.332430 0.000000 5.628088 4.910636 7.415837 5.175762 4.377445 6.689402 2.858412 7.162995 2.451499 7.428354 2.450642 7.734757 5.265513 1.408543 8.191344 1.414258 8.477857 0.000000 7.752192 4.295720 4.904720 5.181995 5.253067 4.379929 6.311994 2.859480 6.241492 2.451095 7.662925 2.449411 6.594035 7.533639 1.408362 8.740857 1.413521 8.686480 0.000000 5.637991 1.196573 4.783179 3.536027 2.933887 4.536261 2.487696 4.277969 1.441188 4.154588 3.764107 4.824022 4.624154 2.470300 4.594661 4.262111 5.217732 3.761562 5.109523 0.000000 5.343252 3.896070 1.196450 3.314470 4.363192 2.942819 5.167977 2.488251 5.128345 1.440510 6.365976 3.762895 4.342803 6.293099 2.466062 7.330248 4.261291 7.301061 3.758735 4.307703 0.000000 3.192268 3.432055 2.959337 1.107792 2.190170 2.188415 2.746745 2.793351 3.105353 2.982212 3.770467 3.977844 2.094762 4.285527 4.227584 4.782310 4.981276 4.997668 5.083080 3.022194 2.664392 0.000000 3.527895 4.661468 5.857194 2.187754 1.105416 2.886356 2.165161 3.570254 3.435582 4.667268 2.692258 3.769429 2.707777 4.618671 5.652918 4.087000 4.938961 4.876589 5.768508 3.946962 5.188330 3.091865 0.000000 4.528719 3.029171 4.939694 2.166343 1.104995 2.725505 2.167572 2.659625 2.728986 3.424820 3.404073 2.879390 3.423252 4.124327 4.177854 4.591440 3.749293 4.880861 4.316869 2.593091 4.113477 2.551605 1.784020 0.000000 3.480365 5.354341 3.223177 2.177059 3.538937 1.106031 4.742735 2.168827 5.447476 2.806958 5.570722 3.343791 2.653422 6.717015 4.178304 6.808753 4.549536 7.310756 4.885933 5.244245 2.751463 2.514237 3.841984 3.755554 0.000000 3.593407 5.497929 4.742671 2.191394 2.836837 1.105049 4.286201 2.163394 5.274699 3.465650 5.010827 2.645337 2.751640 6.609611 4.636379 6.391717 4.053229 7.084495 4.869903 5.246583 4.007652 3.093737 2.673236 3.030812 1.780540 0.000000 3.303514 5.733528 7.046168 3.532767 2.750731 4.803965 2.169337 5.750813 3.434236 6.608391 1.095550 6.188418 3.148682 3.919060 7.677300 2.174463 7.321305 3.440570 7.994798 4.651394 6.724943 4.113307 2.475617 3.721069 5.468216 4.717706 0.000000 5.792274 5.266791 5.737476 3.739277 3.572092 2.748263 5.025308 2.169226 5.732446 3.432718 6.001101 1.096270 4.808950 7.133628 3.916362 7.342643 2.175291 7.835605 3.439935 5.334399 4.651317 4.403119 3.413972 3.009765 3.617477 2.386392 5.886897 0.000000 6.654219 3.528009 6.713937 5.435148 4.744504 6.784660 3.465145 6.839690 2.178208 6.726680 3.917886 7.421293 5.990542 1.094419 7.194693 3.438837 7.858157 2.180509 7.747684 2.679476 6.584329 4.915362 5.567217 4.825335 7.396445 7.417735 5.013403 7.793628 0.000000 7.737950 3.964836 3.514573 5.299184 5.759979 4.745650 6.558981 3.462655 6.206288 2.175464 7.940789 3.913946 6.620648 7.346204 1.093985 8.854508 3.437051 8.595784 2.179618 4.938266 2.672631 4.773210 6.555638 5.017640 4.906810 5.596552 8.425010 5.010211 7.381675 0.000000 5.061025 6.553684 8.401885 5.493042 4.727800 6.967573 3.449845 7.786805 3.916041 8.370432 2.174618 8.304288 5.092036 3.434244 9.334856 1.095038 9.280568 2.179355 9.756044 5.357144 8.283163 5.678593 4.780027 5.534422 7.552381 7.079514 2.498498 8.142926 4.346683 9.906088 0.000000 8.039265 5.430095 6.552593 5.634457 5.331048 4.729637 6.543108 3.452487 6.791747 3.916283 7.726668 2.176342 6.946331 8.125523 3.433602 8.914382 1.095215 9.092177 2.179225 5.951336 5.356452 5.938872 5.446432 4.387010 5.469680 4.730698 7.855676 2.500179 8.514819 4.345577 9.830729 0.000000 6.512553 5.729123 8.273319 6.231940 5.472077 7.759049 3.953073 8.226759 3.444056 8.428086 3.443696 8.806956 6.248117 2.173050 9.150987 2.182028 9.509232 1.094664 9.666752 4.641168 8.236137 5.998647 5.951063 5.956487 8.344338 8.166913 4.345422 8.920217 2.513502 9.490276 2.514905 10.113210 0.000000 8.829867 4.839417 5.720005 6.236333 6.220218 5.474328 7.192498 3.953957 6.996078 3.443038 8.560515 3.443019 7.664444 8.217571 2.172780 9.578441 2.181582 9.428797 1.094508 5.774728 4.636842 6.086043 6.738774 5.228635 5.962577 5.943988 8.942625 4.345520 8.324971 2.512493 10.611786 2.515321 10.368010 0.000000 C18H13N3 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 0 258.21269999999987 AuxInfo=1/0/N:16,17,18,19,11,12,14,15,5,6,13,20,21,4,7,8,9,10,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2,15.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:34N1N1N1CCCC3C3C3C3C3C3C2C3C3C3C3C3C3C2C2HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s7;s8;s1s4;s9;s10;s11;s12;s14s16;s15s17;s2s9;s3s10;s4;s5;s5;s6;s6;s11;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4950233 0.2153717 0.1907126 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 10418 LenP2D= 34115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.84D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 232 232 232 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -856.532629578065 -856.514636506466 0.017993071599 -856.630836962134 -0.116200455668 -856.450814098853 0.180022863281 -856.753155480857 -0.302341382004 -856.762183811502 -0.009028330645 -856.762525939927 -0.000342128425 -856.762553929696 -0.000027989770 -856.762566168877 -0.000012239181 -856.762690892030 -0.000124723153 -856.762690928474 -0.000000036443 -856.762691058264 -0.000000129790 -856.762691328997 -0.000000270733 -856.762691368122 -0.000000039125 -856.762691369999 -0.000000001877 -856.762691370141 -0.000000000142 -856.762691370165 -0.000000000025 -856.762691370201 -0.000000000036 -856.762691370 18 8.521768328075e+02 -4.889791048663e+03 1.730488535851e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728655. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 4.47D+02 1.00D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 2.72D+02 3.78D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.73D+00 1.32D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 1.67D-03 4.53D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 82 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 3.41D-07 4.43D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 14 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 2.22D-11 2.97D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 3.89D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 507 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.875 -40.900 184.511 -11.679 -9.217 173.541 431.403 -129.789 372.452 -27.970 -30.260 378.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4192.600S 2018-03-13T21:50:55.000+01:00 -14.02747 -14.02463 -14.02052 -9.96844 -9.96397 -9.96216 -9.96023 -9.95688 -9.95344 -9.95195 -9.95150 -9.93957 -9.93762 -9.93684 -9.93556 -9.93540 -9.93438 -9.93348 -9.93274 -9.93188 -9.93088 -0.85087 -0.84794 -0.84421 -0.81462 -0.81136 -0.77212 -0.73170 -0.72016 -0.71779 -0.70215 -0.65045 -0.61791 -0.59910 -0.59415 -0.56339 -0.56133 -0.51261 -0.50853 -0.48678 -0.46135 -0.45329 -0.44938 -0.43984 -0.42528 -0.41498 -0.41060 -0.40859 -0.39046 -0.38079 -0.36973 -0.36705 -0.35727 -0.35307 -0.34077 -0.33694 -0.33564 -0.33437 -0.32119 -0.31802 -0.31192 -0.30850 -0.30689 -0.30456 -0.30150 -0.29630 -0.29326 -0.25402 -0.25045 -0.24628 -0.24285 -0.09346 -0.09189 -0.06659 -0.06387 -0.02839 -0.02366 -0.01930 -0.01465 0.01541 0.01702 0.05586 0.06358 0.07354 0.08089 0.08820 0.09428 0.09821 0.10410 0.11218 0.11468 0.11797 0.12242 0.12886 0.13268 0.13686 0.13891 0.14576 0.15955 0.16029 0.17368 0.17624 0.18662 0.19769 0.20953 0.21943 0.22183 0.22927 0.24327 0.24685 0.24999 0.25410 0.26423 0.27077 0.27328 0.27890 0.29200 0.29453 0.30073 0.30417 0.30909 0.31667 0.32257 0.32833 0.33654 0.33857 0.34214 0.34792 0.35096 0.35272 0.35861 0.36508 0.36636 0.37105 0.37619 0.38429 0.38840 0.39962 0.40134 0.40559 0.41754 0.41824 0.42462 0.42657 0.43742 0.44330 0.44470 0.45687 0.46063 0.47302 0.48576 0.50737 0.51343 0.52130 0.52878 0.53092 0.53796 0.54589 0.56064 0.57957 0.59017 0.59225 0.60246 0.61334 0.62266 0.62912 0.63988 0.64696 0.66915 0.67507 0.68227 0.70058 0.71202 0.71849 0.72504 0.72629 0.73658 0.77648 0.78558 0.79546 0.82007 0.84773 0.85122 0.88371 0.90430 0.90957 0.92835 0.93176 0.93517 0.97251 0.98329 0.99710 1.00099 1.02009 1.05697 1.07212 1.10250 1.11119 1.13237 1.14391 1.16197 1.17598 1.18683 1.21487 1.22326 1.24915 1.28055 1.29135 1.31175 1.37120 1.37270 1.41938 1.43109 1.47520 1.49120 22.26598 22.31032 22.47178 22.50067 22.51763 22.55221 22.55500 22.60282 22.60571 22.63308 22.64874 22.65410 22.66017 22.66883 22.67471 22.68771 22.75681 22.75894 31.48572 31.49000 31.49680 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 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.014988 -0.024199 -0.021707 -0.103663 -0.619246 -0.626376 0.405539 0.405478 0.225397 0.261893 -0.376366 -0.410773 -0.185675 -0.363967 -0.356117 -0.227859 -0.227390 -0.222680 -0.219263 -0.288624 -0.294272 0.309820 0.236976 0.263271 0.263925 0.238864 0.251226 0.244106 0.258451 0.259904 0.239285 0.236198 0.241475 0.241356 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 21 N N N C C C C C C C C C C C C C C C C C C -0.014988 -0.024199 -0.021707 0.206157 -0.118999 -0.123588 0.405539 0.405478 0.225397 0.261893 -0.125140 -0.166667 -0.185675 -0.105515 -0.096213 0.011426 0.008807 0.018795 0.022093 -0.288624 -0.294272 0.00000 -7.75078406e-02 -9.13935409e-01 -2.17959597e+00 2.33874598e+02 -4.09000362e+01 1.84511289e+02 -1.16786386e+01 -9.21733106e+00 1.73541477e+02 -5.0934 -0.0006 -0.0006 -0.0002 4.4079 9.4146 21.6802 25.4218 36.8517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4274 25.3737 36.8404 50.7015 71.9092 77.0866 115.0514 121.7968 141.9598 149.0331 161.1976 194.4746 241.7558 260.9724 322.0877 339.2783 344.2008 382.0409 382.8671 435.1376 456.3372 488.0288 493.0230 520.2716 549.2326 559.9496 566.9850 572.1323 577.8400 609.7726 612.6323 714.5821 721.1903 734.0657 758.0433 775.2435 776.5296 808.6262 830.2179 844.8052 883.2796 891.8371 897.6560 965.6299 967.8467 983.5343 1001.1829 1001.4754 1020.9292 1038.3901 1046.5344 1047.6140 1089.8256 1102.3814 1161.4010 1179.8992 1181.5122 1187.1382 1187.8335 1203.2896 1223.6129 1224.4712 1276.8506 1283.4315 1294.5685 1306.4474 1314.8602 1337.2330 1375.9060 1376.9996 1437.0690 1438.1698 1471.9062 1475.8862 1477.7769 1479.5483 1576.7353 1577.8427 1608.2245 1608.5533 2170.4944 2172.8483 2190.6224 2998.1930 3002.2743 3008.9378 3064.0433 3067.6440 3128.8488 3136.4676 3146.5283 3147.1975 3159.1466 3160.0025 3174.8399 3176.8048 7.6013 8.1717 6.1630 6.6406 6.3717 7.0244 6.1972 5.0687 7.4050 5.8172 6.3248 5.6338 6.4480 5.0961 5.6943 2.5247 2.6151 4.1624 4.0899 5.3853 5.6964 5.9813 5.0872 3.7018 5.2978 5.1924 5.7019 4.3137 4.6292 6.2644 5.1464 4.5405 4.7097 3.4689 3.5487 1.4644 1.3576 3.0059 4.1238 3.6214 1.7153 1.4860 1.5678 1.4016 1.4091 2.3519 1.3491 1.3498 3.1344 2.9848 2.5369 2.4498 2.2970 2.3784 1.1673 1.0734 1.0720 2.1594 2.4519 1.2988 2.4448 2.4653 1.2554 1.3136 1.3784 1.3426 1.4053 1.4789 6.1616 5.7298 2.2541 2.2830 1.1661 1.3659 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