Gaussian 09 GINC-KIMIK2065 CBGUSER 000230337 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.17199999999985 0 1 AuxInfo=1/0/N:14,15,16,17,12,13,18,19,8,11,9,10,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:34ONNN2N2N2C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2s3s4;s4;s2s5;s3s6;s1s8;s9;s10;s12;s13;s14;s15;s5s16;s6s17;s2;s3;s8;s8;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20128.inp" -scrdir="/scratch/" chk=000230337.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 000230337 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 11 34 7 9 20 7 10 21 7 8 9 18 10 19 11 22 23 12 13 24 25 14 26 15 27 16 28 17 29 18 30 19 31 32 33 1.4347 0.998 1.447 1.4113 1.0322 1.4541 1.4007 1.0411 1.2919 1.4683 1.3773 1.3589 1.3763 1.3593 1.5442 1.1125 1.1173 1.4201 1.4239 1.1044 1.1056 1.3898 1.0857 1.3885 1.0858 1.4025 1.091 1.4032 1.0912 1.4 1.0849 1.3989 1.0848 1.0969 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 9 7 7 10 7 9 10 2 2 3 4 4 4 11 11 22 2 2 5 3 3 6 1 1 1 8 8 24 9 9 14 10 10 15 12 12 16 13 13 17 14 14 18 15 15 19 5 5 16 6 6 17 1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 34 9 20 20 10 21 21 8 18 19 3 4 4 11 22 23 22 23 23 5 12 12 6 13 13 8 24 25 24 25 25 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 16 32 32 17 33 33 109.8299 117.6826 115.4894 117.6938 126.8695 115.035 117.537 122.5281 117.4905 117.7892 117.2096 118.1664 124.611 110.6116 113.4499 106.0364 110.5972 109.474 106.4279 117.9636 119.4345 122.5362 118.7593 119.1241 122.0836 110.8532 109.4561 103.5944 111.4263 111.1203 110.1133 118.091 120.6741 121.2276 118.3136 120.7106 120.9757 120.0992 119.9818 119.919 120.1201 120.0069 119.873 118.5468 120.7626 120.6905 118.4413 120.7789 120.7797 123.2156 115.4231 121.3595 123.2483 115.2626 121.489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 9 9 20 20 7 7 20 20 10 10 21 21 7 7 21 21 8 8 7 7 7 18 18 9 9 19 19 10 10 4 4 4 22 22 22 23 23 23 2 2 5 5 3 3 6 6 9 9 26 26 10 10 27 27 12 12 28 28 13 13 29 29 14 14 30 30 15 15 31 31 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 11 11 11 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 7 7 8 8 8 9 9 18 18 10 10 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 24 25 3 4 3 4 5 12 5 12 2 4 2 4 6 13 6 13 2 3 11 22 23 2 12 16 32 3 13 17 33 1 24 25 1 24 25 1 24 25 14 26 14 26 15 27 15 27 16 28 16 28 17 29 17 29 18 30 18 30 19 31 19 31 5 32 5 32 6 33 6 33 -83.0228 40.2859 157.7144 83.866 -94.8794 -62.3898 118.8648 6.6514 -176.2218 152.1594 -30.7138 31.934 -149.4099 -139.2206 39.4355 6.5518 -175.4949 177.5119 -4.5348 175.4254 -3.2189 -80.8498 44.0984 160.5494 175.2809 -1.7508 0.997 -179.4781 177.1824 -0.7073 0.2631 -179.7485 56.1649 -66.0015 170.7964 -70.3864 167.4471 44.245 172.6551 50.4887 -72.7135 -175.4602 3.571 1.5295 -179.4393 -177.2293 2.8732 0.653 -179.2446 -0.509 179.526 -179.5346 0.5004 -0.1406 179.9205 179.7567 -0.1822 -0.1951 179.8911 179.7699 -0.1439 -0.2767 179.86 179.6623 -0.201 -0.0472 -179.5447 179.8667 0.3691 0.2237 -179.764 -179.9129 0.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 204 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= 10440 NPrTT= 53745 LenC2= 9405 LenP2D= 30427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.61D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00586 0.00681 0.01416 0.01501 0.01733 0.01787 0.01879 0.01906 0.01972 0.02023 0.02036 0.02072 0.02077 0.02108 0.02116 0.02124 0.02141 0.02149 0.02153 0.02156 0.02204 0.02354 0.02878 0.03828 0.05070 0.05664 0.05848 0.06441 0.06589 0.10222 0.10821 0.11735 0.13953 0.14518 0.14782 0.15792 0.15949 0.15983 0.15997 0.16000 0.16001 0.16009 0.16020 0.16296 0.21063 0.21998 0.22001 0.22447 0.22581 0.22677 0.23802 0.24202 0.24313 0.24481 0.25042 0.26967 0.29048 0.31670 0.32260 0.33060 0.33202 0.33986 0.34022 0.34169 0.34686 0.34736 0.35005 0.35313 0.35397 0.35416 0.35922 0.37124 0.38321 0.39001 0.39860 0.40126 0.40760 0.41661 0.42143 0.43517 0.44071 0.44491 0.44662 0.44759 0.46351 0.46569 0.48431 0.49070 0.50980 0.52042 0.54996 0.58465 0.72530 0.92696 1.26952 RFO step: Lambda=-8.64070081D-07. 1 2 0.00116270 0.00000089 0.00000059 0.00000032 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 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 2.75770 1.95572 2.69436 2.63811 1.95889 2.71952 2.63208 1.94200 2.45794 2.77678 2.60276 2.57885 2.59876 2.58036 2.95414 2.10318 2.08747 2.69661 2.69996 2.09549 2.08708 2.65305 2.06763 2.65146 2.06928 2.68223 2.06985 2.68338 2.06949 2.65987 2.06560 2.66063 2.06566 2.07053 2.07075 1.90341 2.07013 1.98848 2.10567 2.20348 1.97645 2.07036 2.08681 2.07136 2.06183 2.01038 2.07473 2.19356 1.85987 1.99228 1.89940 1.91123 1.90918 1.89077 2.06734 2.09938 2.11612 2.06453 2.09217 2.12632 1.93358 1.93572 1.87363 1.89955 1.91647 1.90465 2.07824 2.08593 2.11875 2.07363 2.09546 2.11409 2.08982 2.09158 2.10168 2.08912 2.09196 2.10211 2.05622 2.12429 2.10267 2.05661 2.12313 2.10344 2.15431 2.01542 2.11334 2.15876 2.01430 2.11012 -1.33678 0.77468 2.85398 1.85543 -1.19009 -0.78558 2.45209 -0.14823 3.02138 2.45830 -0.65528 0.53647 -2.70873 -2.32635 0.71164 0.12997 -3.03067 2.97938 -0.18127 2.84964 -0.18488 -1.47301 0.63892 2.75313 -3.13815 -0.02486 0.02122 -3.13629 3.10731 -0.01484 0.00463 -3.13747 0.94859 -1.18413 3.01520 -1.21437 2.93610 0.85224 2.99918 0.86646 -1.21740 3.12281 -0.04283 0.01003 3.12758 -3.10860 0.02942 0.01324 -3.13192 0.00915 3.13550 -3.10793 0.01841 -0.00119 3.13984 -3.13917 0.00187 -0.01288 3.13029 -3.13914 0.00403 -0.00834 3.13660 3.13381 -0.00442 -0.00239 -3.12719 3.13765 0.01284 0.00690 -3.13416 -3.13801 0.00412 -0.00005 0.00016 -0.00006 -0.00020 -0.00009 -0.00040 0.00005 -0.00009 0.00016 -0.00006 -0.00007 0.00003 -0.00004 0.00000 0.00005 0.00004 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00008 0.00002 0.00009 0.00003 0.00006 0.00002 0.00002 0.00002 0.00008 0.00003 0.00008 0.00002 0.00000 0.00000 0.00007 -0.00023 0.00013 0.00008 -0.00003 0.00009 -0.00007 0.00006 -0.00001 -0.00001 -0.00011 -0.00005 0.00015 -0.00018 0.00007 0.00004 0.00004 0.00009 -0.00006 -0.00018 0.00009 0.00008 -0.00011 0.00004 0.00006 -0.00003 0.00002 0.00006 0.00000 -0.00004 -0.00001 -0.00006 0.00002 0.00004 -0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 -0.00010 -0.00008 0.00000 -0.00003 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00003 -0.00003 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00010 -0.00008 -0.00006 -0.00002 -0.00004 -0.00002 -0.00004 0.00004 0.00003 0.00000 0.00002 -0.00001 0.00002 0.00006 0.00001 -0.00005 0.00001 0.00002 0.00001 -0.00001 0.00005 0.00002 0.00004 0.00002 0.00004 0.00001 0.00003 0.00001 0.00002 0.00002 0.00003 0.00002 0.00000 0.00000 -0.00004 -0.00006 -0.00003 0.00008 -0.00009 -0.00005 0.00002 0.00008 0.00003 -0.00001 -0.00010 -0.00004 0.00013 -0.00003 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00005 0.00004 0.00001 -0.00004 0.00002 0.00005 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00022 -0.00022 -0.00020 0.00026 0.00040 0.00025 0.00039 0.00017 0.00002 0.00014 -0.00001 -0.00005 -0.00021 0.00044 0.00028 -0.00016 0.00018 -0.00069 -0.00034 -0.00017 0.00000 0.00036 0.00038 0.00039 -0.00009 0.00007 0.00007 -0.00004 0.00024 -0.00011 -0.00002 0.00006 -0.00036 -0.00037 -0.00033 -0.00037 -0.00038 -0.00034 -0.00038 -0.00039 -0.00035 0.00000 0.00002 -0.00016 -0.00014 -0.00021 -0.00021 0.00015 0.00015 0.00012 0.00004 0.00010 0.00002 -0.00006 -0.00005 -0.00006 -0.00004 0.00001 -0.00002 0.00009 0.00005 -0.00006 -0.00001 -0.00007 -0.00003 -0.00011 0.00001 -0.00008 0.00004 0.00010 0.00002 0.00006 -0.00003 -0.00013 0.00022 0.00019 -0.00013 -0.00002 -0.00091 0.00014 -0.00023 0.00014 -0.00010 -0.00015 0.00002 -0.00008 -0.00005 0.00011 0.00010 0.00000 0.00006 -0.00006 -0.00002 0.00001 0.00005 0.00001 0.00006 0.00005 0.00002 0.00002 -0.00001 0.00001 0.00007 0.00003 0.00008 0.00001 0.00000 0.00000 0.00022 0.00007 0.00013 -0.00010 0.00033 0.00077 -0.00072 0.00044 0.00000 -0.00004 -0.00007 -0.00012 0.00027 -0.00030 0.00040 -0.00016 -0.00012 0.00053 -0.00032 -0.00011 -0.00001 0.00009 -0.00019 0.00005 0.00014 -0.00014 0.00030 0.00017 -0.00010 -0.00018 -0.00005 -0.00008 0.00000 0.00007 -0.00009 0.00012 -0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00004 0.00002 0.00003 -0.00005 -0.00002 -0.00008 0.00011 -0.00003 -0.00004 0.00007 -0.00018 -0.00020 0.00001 0.00121 0.00041 0.00103 0.00023 -0.00091 0.00036 -0.00065 0.00062 -0.00146 -0.00062 -0.00295 -0.00211 0.00100 0.00073 0.00277 0.00251 0.00002 -0.00085 -0.00030 -0.00042 -0.00068 0.00134 0.00005 -0.00030 0.00036 -0.00019 0.00008 -0.00020 -0.00030 0.00007 -0.00015 0.00008 -0.00016 -0.00038 -0.00015 -0.00002 -0.00024 0.00000 -0.00109 -0.00128 0.00022 0.00003 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-0.00040 -0.00042 -0.00019 0.00147 0.00080 0.00128 0.00062 -0.00074 0.00038 -0.00051 0.00061 -0.00151 -0.00083 -0.00251 -0.00183 0.00083 0.00091 0.00209 0.00217 -0.00015 -0.00085 0.00006 -0.00004 -0.00029 0.00125 0.00012 -0.00023 0.00032 0.00005 -0.00003 -0.00022 -0.00023 -0.00029 -0.00052 -0.00025 -0.00053 -0.00076 -0.00049 -0.00039 -0.00062 -0.00036 -0.00109 -0.00126 0.00006 -0.00011 0.00013 0.00056 0.00021 0.00063 -0.00013 -0.00007 0.00004 0.00011 -0.00016 -0.00002 -0.00059 -0.00045 0.00004 0.00013 -0.00003 0.00006 -0.00006 -0.00018 -0.00020 -0.00031 0.00015 -0.00043 0.00006 -0.00052 0.00027 0.00028 0.00038 0.00039 2.75755 1.95604 2.69447 2.63792 1.95886 2.71857 2.63220 1.94173 2.45812 2.77670 2.60261 2.57889 2.59868 2.58032 2.95431 2.10328 2.08743 2.69668 2.69991 2.09548 2.08709 2.65314 2.06765 2.65157 2.06935 2.68230 2.06988 2.68340 2.06951 2.65997 2.06564 2.66074 2.06570 2.07052 2.07075 1.90358 2.07015 1.98857 2.10566 2.20373 1.97716 2.06966 2.08733 2.07139 2.06178 2.01021 2.07457 2.19396 1.85954 1.99270 1.89924 1.91114 1.90969 1.89045 2.06721 2.09940 2.11620 2.06429 2.09226 2.12647 1.93340 1.93604 1.87385 1.89946 1.91627 1.90457 2.07817 2.08591 2.11885 2.07354 2.09557 2.11407 2.08983 2.09161 2.10164 2.08910 2.09195 2.10213 2.05621 2.12427 2.10270 2.05662 2.12317 2.10339 2.15428 2.01535 2.11345 2.15875 2.01425 2.11018 -1.33718 0.77426 2.85379 1.85690 -1.18928 -0.78429 2.45271 -0.14897 3.02176 2.45779 -0.65467 0.53496 -2.70956 -2.32886 0.70981 0.13081 -3.02976 2.98147 -0.17910 2.84949 -0.18573 -1.47295 0.63888 2.75285 -3.13690 -0.02474 0.02099 -3.13597 3.10737 -0.01486 0.00441 -3.13770 0.94831 -1.18464 3.01495 -1.21490 2.93534 0.85174 2.99879 0.86584 -1.21775 3.12171 -0.04409 0.01009 3.12747 -3.10847 0.02997 0.01345 -3.13129 0.00902 3.13543 -3.10789 0.01852 -0.00135 3.13982 -3.13975 0.00142 -0.01285 3.13042 -3.13917 0.00410 -0.00841 3.13643 3.13361 -0.00474 -0.00223 -3.12762 3.13771 0.01232 0.00717 -3.13388 -3.13763 0.00450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000398 0.000062 0.004906 0.001162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.740150e-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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 11 34 7 9 20 7 10 21 7 8 9 18 10 19 11 22 23 12 13 24 25 14 26 15 27 16 28 17 29 18 30 19 31 32 33 1.4593 1.0349 1.4258 1.396 1.0366 1.4391 1.3928 1.0277 1.3007 1.4694 1.3773 1.3647 1.3752 1.3655 1.5633 1.113 1.1046 1.427 1.4288 1.1089 1.1044 1.4039 1.0941 1.4031 1.095 1.4194 1.0953 1.42 1.0951 1.4075 1.0931 1.4079 1.0931 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 11 7 7 9 7 7 10 7 9 10 2 2 3 4 4 4 11 11 22 2 2 5 3 3 6 1 1 1 8 8 24 9 9 14 10 10 15 12 12 16 13 13 17 14 14 18 15 15 19 5 5 16 6 6 17 1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 34 9 20 20 10 21 21 8 18 19 3 4 4 11 22 23 22 23 23 5 12 12 6 13 13 8 24 25 24 25 25 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 16 32 32 17 33 33 109.0571 118.6097 113.9314 120.6461 126.2503 113.2422 118.623 119.5656 118.6801 118.1341 115.1866 118.8735 125.6817 106.5628 114.1493 108.8276 109.5053 109.3877 108.333 118.4498 120.2856 121.2447 118.2891 119.8724 121.8292 110.7861 110.9085 107.3511 108.8364 109.8057 109.1282 119.0746 119.5149 121.3957 118.8101 120.0612 121.1284 119.7378 119.8389 120.4175 119.6975 119.8607 120.4418 117.8128 121.7131 120.474 117.835 121.6465 120.5183 123.4331 115.4753 121.0852 123.6878 115.4112 120.9011 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 34 34 34 9 9 20 20 7 7 20 20 10 10 21 21 7 7 21 21 8 8 7 7 7 18 18 9 9 19 19 10 10 4 4 4 22 22 22 23 23 23 2 2 5 5 3 3 6 6 9 9 26 26 10 10 27 27 12 12 28 28 13 13 29 29 14 14 30 30 15 15 31 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 11 11 11 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 7 7 8 8 8 9 9 18 18 10 10 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 24 25 3 4 3 4 5 12 5 12 2 4 2 4 6 13 6 13 2 3 11 22 23 2 12 16 32 3 13 17 33 1 24 25 1 24 25 1 24 25 14 26 14 26 15 27 15 27 16 28 16 28 17 29 17 29 18 30 18 30 19 31 19 31 5 32 5 32 6 33 6 -76.5918 44.3859 163.5207 106.3082 -68.1871 -45.0103 140.4945 -8.4929 173.1123 140.8501 -37.5447 30.7374 -155.1987 -133.29 40.7739 7.447 -173.6447 170.7058 -10.3859 163.2724 -10.5926 -84.397 36.6073 157.743 -179.8028 -1.4241 1.2159 -179.6963 178.0358 -0.85 0.2653 -179.7636 54.3504 -67.8454 172.7583 -69.5783 168.2259 48.8296 171.8404 49.6446 -69.7517 178.9236 -2.4539 0.5744 179.1969 -178.1098 1.6854 0.7587 -179.4461 0.5244 179.6506 -178.0713 1.055 -0.068 179.8998 -179.8609 0.1069 -0.7382 179.3523 -179.8593 0.2312 -0.4781 179.7142 179.5542 -0.2534 -0.1367 -179.1751 179.774 0.7356 0.3954 -179.5742 -179.7946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 242.17199999999985 AuxInfo=1/0/N:14,15,16,17,12,13,18,19,8,11,9,10,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:34ONNN2N2N2C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2s3s4;s4;s2s5;s3s6;s1s8;s9;s10;s12;s13;s14;s15;s5s16;s6s17;s2;s3;s8;s8;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.111524 0.000000 2.792290 2.476360 0.000000 2.872051 2.351038 2.432607 0.000000 3.405647 2.389956 3.326434 3.303172 0.000000 5.137389 2.834635 2.389782 4.127591 4.428005 0.000000 2.973102 1.446952 1.454142 1.291886 2.733997 2.938765 0.000000 2.453621 3.735016 2.908488 1.468349 4.306141 4.977072 2.421784 0.000000 4.260594 1.411326 3.247789 3.233955 1.377333 3.668806 2.446006 4.535968 0.000000 4.032369 3.033634 1.400671 3.688922 4.098412 1.376296 2.553530 4.228608 3.764417 0.000000 1.434728 4.416995 3.414466 2.477284 4.119561 5.750829 3.178123 1.544183 4.800843 4.780056 0.000000 5.648737 2.445055 4.505307 4.524106 2.453075 4.311554 3.751020 5.893679 1.420076 4.738369 6.194532 0.000000 4.483262 4.405654 2.435274 4.847247 5.068080 2.450165 3.818828 5.082837 4.957099 1.423855 5.402832 5.893586 0.000000 6.218332 3.698750 5.526413 5.544920 2.816190 5.492942 4.855302 6.825583 2.409718 5.789040 6.866071 1.389782 6.795623 0.000000 5.862594 5.311530 3.690505 6.062905 6.114787 2.814051 4.965890 6.385168 5.838536 2.414702 6.784720 6.546067 1.388524 7.434211 0.000000 5.656977 4.171391 5.578424 5.582029 2.427092 6.041891 5.007126 6.671731 2.762094 6.023486 6.398344 2.419371 6.890327 1.402463 7.670572 0.000000 6.684412 5.197064 4.168159 6.343169 6.347604 2.426797 5.175320 6.910824 5.778049 2.768276 7.512788 6.241350 2.419157 7.206869 1.403177 7.691350 0.000000 4.294231 3.620988 4.595989 4.580994 1.358863 5.549775 4.092616 5.502299 2.339109 5.253630 5.078017 2.768606 6.077723 2.409045 7.038366 1.400005 7.271305 0.000000 6.333659 4.088722 3.620300 5.476719 5.571496 1.359250 4.297486 6.266454 4.779033 2.342241 7.024994 5.166218 2.766336 6.262834 2.407359 6.906027 1.398864 6.566129 0.000000 4.947223 1.032159 2.820813 3.073171 3.273696 2.280369 2.108185 4.407739 2.100285 2.935643 5.260343 2.669017 4.329824 4.036669 5.010484 4.761004 4.646247 4.414355 3.395219 0.000000 2.014461 3.304394 1.041132 2.716644 3.564733 3.317599 2.116557 2.714304 3.857896 2.096241 2.823753 5.191257 2.596276 6.057986 3.976025 5.878052 4.741480 4.730141 4.435387 3.801050 0.000000 2.815832 4.133209 2.731025 2.166494 4.954603 4.699794 2.724170 1.112461 5.087214 3.863042 2.197892 6.442851 4.539761 7.459171 5.791757 7.371233 6.385700 6.206905 5.880646 4.619503 2.485679 0.000000 3.406035 4.413921 3.945177 2.076272 5.094405 5.835097 3.264128 1.117325 5.254032 5.218163 2.187078 6.534106 6.115830 7.471506 7.380203 7.355860 7.835371 6.239571 7.118089 5.048437 3.823157 1.785787 0.000000 2.081762 4.658266 4.184972 2.805424 4.052745 6.434504 3.650437 2.202322 4.839750 5.575949 1.104412 6.150690 6.303524 6.681755 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AuxInfo=1/0/N:14,15,16,17,12,13,18,19,8,11,9,10,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:34ONNN2N2N2C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2s3s4;s4;s2s5;s3s6;s1s8;s9;s10;s12;s13;s14;s15;s5s16;s6s17;s2;s3;s8;s8;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.755949 0.000000 2.905224 2.418747 0.000000 2.802734 2.348545 2.438527 0.000000 2.773169 2.382829 3.540865 3.046099 0.000000 5.086579 2.730729 2.376280 4.127513 4.653544 0.000000 2.868645 1.425794 1.439108 1.300684 2.741267 2.900067 0.000000 2.488485 3.689944 2.876068 1.469406 3.930522 5.009215 2.395207 0.000000 3.723771 1.396026 3.379436 3.028709 1.377320 3.831717 2.426518 4.277510 0.000000 4.108845 2.944316 1.392836 3.696094 4.387329 1.375204 2.526169 4.233071 3.960575 0.000000 1.459313 4.214907 3.464960 2.431581 3.520430 5.747663 3.119524 1.563264 4.347366 4.830121 0.000000 5.078801 2.448358 4.653164 4.323689 2.443808 4.531614 3.738814 5.643401 1.426985 4.979364 5.711372 0.000000 4.690909 4.317252 2.442064 4.870817 5.426990 2.450507 3.804518 5.097663 5.189924 1.428756 5.524997 6.188476 0.000000 5.585449 3.719008 5.742576 5.310150 2.824091 5.797325 4.864676 6.503866 2.440164 6.129476 6.280041 1.403932 7.229583 0.000000 6.043515 5.224011 3.710898 6.103838 6.496498 2.830887 4.961774 6.441024 6.093935 2.437655 6.917573 6.882557 1.403094 7.930672 0.000000 4.979322 4.197329 5.841850 5.309767 2.441332 6.390285 5.028064 6.265089 2.801490 6.425777 5.712808 2.441833 7.413996 1.419377 8.262843 0.000000 6.768581 5.101559 4.187574 6.380444 6.689034 2.445302 5.164981 6.989097 6.011071 2.795173 7.607090 6.559887 2.441135 7.675380 1.419982 8.242074 0.000000 3.603387 3.626907 4.850412 4.291435 1.364666 5.854671 4.103953 5.056980 2.358691 5.625924 4.363219 2.772676 6.564161 2.420770 7.573269 1.407543 7.756613 0.000000 6.308458 3.981041 3.617193 5.487932 5.831243 1.365465 4.265064 6.325942 4.959712 2.350867 7.049999 5.424306 2.772654 6.635241 2.421915 7.335338 1.407946 6.936496 0.000000 4.560625 1.036602 2.625702 3.159554 3.255174 1.976505 2.075210 4.448169 2.121020 2.637174 5.096437 2.749938 4.007881 4.110790 4.680723 4.811702 4.327900 4.417899 3.095135 0.000000 2.263769 3.199462 1.027660 2.697049 3.702369 3.297259 2.072277 2.633394 3.907285 2.089845 2.903020 5.260688 2.625493 6.196040 4.017427 6.065530 4.774711 4.914918 4.433864 3.566097 0.000000 2.824737 4.075495 2.584655 2.176223 4.605488 4.747136 2.655877 1.112955 4.865557 3.808415 2.200979 6.257440 4.456782 7.208051 5.789675 7.024075 6.460325 5.801288 5.968496 4.644314 2.211890 0.000000 3.428350 4.451524 3.887082 2.104057 4.713835 5.874454 3.263729 1.104644 5.024032 5.199759 2.193290 6.307016 6.084824 7.142251 7.399436 6.909212 7.900294 5.751286 7.184458 5.214013 3.704959 1.797862 0.000000 2.124669 4.459647 4.269254 2.728858 3.418865 6.405045 3.605227 2.189242 4.342014 5.638938 1.108883 5.580406 6.459584 5.985197 7.830467 5.319976 8.418180 4.027429 7.741610 5.439331 3.854231 3.100818 2.450680 0.000000 2.076218 5.239229 4.134622 3.394045 4.529020 6.497563 4.053919 2.198539 5.411814 5.440488 1.104435 6.783205 5.913296 7.312413 7.315026 6.658514 8.156156 5.275627 7.746607 6.067203 3.383866 2.465153 2.593317 1.803335 0.000000 5.898965 2.682428 4.982519 4.758359 3.423461 4.372360 4.094647 6.170295 2.184446 5.103869 6.465853 1.094141 6.353648 2.183717 6.887437 3.444348 6.349978 3.866030 5.108317 2.624861 5.740848 6.710783 6.788822 6.393596 7.546866 0.000000 4.347566 4.866738 2.683820 5.007093 5.614676 3.432441 4.118131 4.931167 5.635087 2.192671 5.177201 6.758617 1.095015 7.703954 2.180882 7.695867 3.443188 6.702654 3.867204 4.756704 2.429442 4.193150 5.922204 6.189409 5.379382 7.064275 0.000000 6.679046 4.611321 6.721347 6.309287 3.919399 6.519564 5.848096 7.549161 3.436574 6.995968 7.363331 2.168177 8.086103 1.095316 8.670914 2.188285 8.286315 3.422617 7.222763 4.858807 7.227922 8.255441 8.151698 7.033955 8.399292 2.519020 8.626637 0.000000 6.700544 6.264480 4.603964 7.025459 7.376185 3.926002 5.930470 7.218233 7.077403 3.435164 7.605360 7.875107 2.167501 8.858790 1.095125 9.117510 2.188933 8.397781 3.423630 5.758715 4.738462 6.484588 8.176711 8.568347 7.882311 7.916413 2.514456 9.595818 0.000000 5.744062 5.289516 6.862314 6.299485 3.419763 7.438959 6.081481 7.167311 3.893924 7.447310 6.471283 3.443206 8.369182 2.200122 9.200064 1.093066 9.201955 2.176351 8.341225 5.894488 7.014938 7.954551 7.773234 5.989532 7.348205 4.367110 8.601792 2.548565 10.010284 0.000000 7.839499 6.071861 5.279725 7.443660 7.671140 3.423164 6.225052 8.072270 6.940960 3.887617 8.698732 7.356720 3.442157 8.438686 2.200002 9.076954 1.093101 8.685841 2.177213 5.231721 5.858756 7.527508 8.968325 9.507005 9.237879 7.056452 4.364786 8.958751 2.548405 10.007061 0.000000 3.434469 4.467597 5.293798 4.707055 2.085447 6.595092 4.672234 5.181070 3.326205 6.171665 4.182795 3.867439 6.972798 3.429023 8.056568 2.184997 8.402556 1.095677 7.697910 5.309761 5.147071 5.926939 5.844482 3.773503 4.939491 4.960242 6.944189 4.352451 8.799026 2.527632 9.354978 0.000000 7.117073 4.314246 4.460551 6.034265 6.290018 2.085521 4.851121 7.023426 5.241845 3.319931 7.811211 5.449398 3.867685 6.669781 3.429081 7.551314 2.183514 7.334890 1.095796 3.310809 5.357035 6.760863 7.814787 8.411941 8.581933 4.925946 4.961760 7.116420 4.351898 8.544839 2.525794 8.193388 0.000000 1.034923 3.049236 2.883702 2.591996 1.738865 4.766593 2.510518 2.821659 2.768849 4.018315 2.046192 4.081578 4.812500 4.552224 6.087503 3.986383 6.623438 2.639858 6.007659 3.920079 2.576333 3.355688 3.740524 2.321787 2.927161 4.949710 4.685692 5.646416 6.845232 4.807875 7.679137 2.665159 6.708438 0.000000 0.5046880 0.2763085 0.2077613 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= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 10440 NPrTT= 53745 LenC2= 9390 LenP2D= 30468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.63D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -851.938248615265 -851.930637213940 0.007611401325 -852.134997893528 -0.204360679588 -852.164066099803 -0.029068206275 -852.231081318580 -0.067015218777 -852.233776030846 -0.002694712266 -852.233967568835 -0.000191537989 -852.234018298188 -0.000050729353 -852.234026306954 -0.000008008766 -852.233966810920 0.000059496035 -852.233966961770 -0.000000150850 -852.233967377574 -0.000000415804 -852.233967694996 -0.000000317422 -852.233967730047 -0.000000035051 -852.233967731324 -0.000000001277 -852.233967731517 -0.000000000193 -852.233967731536 -0.000000000020 -852.233967731550 -0.000000000014 -852.233967732 18 8.483931234216e+02 -4.761131065405e+03 1.673057467762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.11986957e-01 -3.04776487e-01 -6.54216857e-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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002496818 -0.016421692 -0.020610193 -0.000059277 0.000079983 -0.013251871 0.004034118 -0.003233969 0.002174692 0.009398865 0.000990521 0.003097667 -0.005437855 0.004989704 0.005697923 0.004739503 0.006117208 0.002333432 -0.012854533 -0.002734040 -0.006778366 -0.000393929 0.005197643 0.015583165 -0.007710099 0.012247700 0.009821711 0.006014611 -0.000928200 0.006245841 0.000898062 0.012213008 0.004479908 -0.003215791 0.002817195 0.001279226 0.007288068 0.001939077 0.003266364 0.000580976 -0.011600065 0.001127312 -0.007308969 0.002176372 -0.008960019 0.008091109 0.001295143 -0.007330766 -0.006452579 -0.007209716 0.001003614 0.000665411 0.004535487 -0.003471455 0.002695865 -0.004006324 0.004831994 0.002075901 0.003288797 -0.003661106 0.001945811 -0.004078328 0.007936630 -0.000564864 -0.001750207 -0.004524995 -0.001125553 -0.000418630 -0.006895403 0.001196183 0.002000884 0.004355701 0.002287195 0.001592116 0.007453477 -0.003204477 -0.002070498 0.004489354 0.002247014 0.005264053 -0.002761708 0.000404608 -0.003069908 0.000630452 -0.001415564 0.001118454 -0.002303819 0.004657061 -0.001354056 -0.003709982 -0.004743390 -0.003946389 -0.000262583 0.000204037 -0.001130496 -0.000050134 -0.000602057 0.000367148 -0.000806752 -0.001838646 -0.004277976 -0.000429308 0.020610193 0.005707614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -852.246447943701 -852.246552344585 -0.000104400884 -852.246546782192 0.000005562393 -852.246553933359 -0.000007151167 -852.246441762582 0.000112170777 -852.246441884061 -0.000000121479 -852.246442063482 -0.000000179421 -852.246442378044 -0.000000314562 -852.246442411537 -0.000000033493 -852.246442412248 -0.000000000711 -852.246442412472 -0.000000000225 -852.246442412492 -0.000000000020 -852.246442412 12 8.481674781207e+02 -4.772983820772e+03 1.679067586435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 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 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 -18.724622 -14.030920 -14.011843 -14.008617 -14.007674 -13.982638 -10.000778 -9.991178 -9.985021 -9.947222 -9.942501 -9.932234 -9.931630 -9.926559 -9.923029 -9.916732 -9.916235 -9.915893 -9.911272 -0.924839 -0.893376 -0.887542 -0.863617 -0.821588 -0.808238 -0.739062 -0.733565 -0.698902 -0.686273 -0.658503 -0.599924 -0.587341 -0.583027 -0.575321 -0.555549 -0.517442 -0.506928 -0.489461 -0.477563 -0.453241 -0.444959 -0.441657 -0.434607 -0.426157 -0.410529 -0.408058 -0.398878 -0.389691 -0.382607 -0.369541 -0.365945 -0.361790 -0.345304 -0.342372 -0.338134 -0.334866 -0.313594 -0.279600 -0.268550 -0.265527 -0.263196 -0.254205 -0.230486 -0.219912 -0.208438 -0.200827 -0.189744 -0.185878 -0.070688 -0.062721 -0.053521 -0.038088 -0.016268 0.072628 0.081473 0.081586 0.087819 0.094341 0.104906 0.108748 0.117545 0.118327 0.123500 0.125533 0.128607 0.132531 0.152438 0.154422 0.158494 0.161676 0.172948 0.181160 0.190217 0.200386 0.204500 0.210889 0.222047 0.229900 0.230728 0.233596 0.242817 0.245982 0.255537 0.264125 0.268722 0.273803 0.284059 0.296640 0.300912 0.306670 0.313398 0.315439 0.324451 0.328798 0.336354 0.337749 0.340614 0.347289 0.355091 0.356814 0.358472 0.364103 0.369371 0.377272 0.382477 0.383472 0.390660 0.397222 0.399599 0.400899 0.408792 0.416557 0.423063 0.435297 0.446290 0.461901 0.467495 0.471375 0.487061 0.507675 0.517568 0.529679 0.550144 0.565450 0.571871 0.580260 0.595427 0.601389 0.605289 0.626116 0.630759 0.632801 0.642552 0.660196 0.689647 0.712171 0.731920 0.735138 0.746071 0.773895 0.787877 0.813539 0.827655 0.858224 0.877773 0.884780 0.885420 0.896185 0.905584 0.912692 0.922367 0.932754 0.946855 0.958682 0.962544 0.987330 1.002166 1.019007 1.039325 1.069184 1.088617 1.099634 1.118851 1.124617 1.145276 1.146356 1.162362 1.183280 1.191266 1.245403 1.280013 1.288754 1.365032 1.392398 1.397200 1.424344 1.482022 1.482902 1.546135 1.602789 1.763268 22.294063 22.325970 22.470237 22.475564 22.494438 22.517345 22.535272 22.542919 22.615611 22.622083 22.634797 22.715077 22.724845 31.487820 31.515338 31.546729 31.560500 31.603887 41.567408 29.118387 22.044107 22.044022 22.046104 22.045952 22.045749 15.957740 15.957319 15.957685 15.956190 15.955933 15.960303 15.956376 15.956394 15.954660 15.957319 15.955547 15.954645 15.955526 1.832536 2.268158 2.018939 1.925413 1.978244 2.006709 1.690730 1.690421 1.725356 1.746545 1.675308 1.607940 1.647743 1.552554 1.651494 1.624960 1.611099 1.334888 1.375199 1.414392 1.239300 1.372760 1.256135 1.502230 1.567708 1.502190 1.312228 1.353381 1.267381 1.180940 1.235651 1.374732 1.315052 1.345338 1.403355 1.404359 1.422120 1.347676 1.333450 1.761203 1.319877 1.363481 1.423181 1.863908 2.056643 1.920843 1.931016 1.721389 1.827629 1.621232 1.570625 1.584890 1.618374 1.868541 1.679043 1.810648 1.717278 1.581267 1.420589 1.403739 1.359544 1.335418 1.255451 1.331179 1.284488 1.251896 1.251207 1.613439 1.427611 1.921997 1.522081 1.677830 1.753273 1.726694 1.373540 1.470377 1.224197 1.237149 1.491336 1.530150 1.324344 1.305335 1.389419 1.627531 1.488843 1.294006 1.244513 1.869861 1.582290 1.430164 1.693631 1.407077 1.379197 1.584956 1.824070 2.117285 1.632676 2.125999 1.537016 1.536238 1.683387 1.784780 1.666887 1.617202 1.924273 1.760791 2.093037 2.178625 2.146042 1.963157 2.110678 1.872808 1.838433 1.900738 2.129500 2.501463 2.159093 2.267557 2.529451 2.315312 1.977549 2.319414 2.473518 2.456608 2.414993 2.298643 2.107694 3.200098 2.527726 2.317992 2.346514 2.172335 2.159883 2.681140 2.273822 2.250095 2.509253 2.422247 2.258679 2.496625 2.246923 2.529977 2.425542 2.697117 2.663884 2.830013 2.786917 2.879885 2.884370 2.953679 2.848264 2.863022 2.860652 2.843678 2.732543 2.716308 2.766063 2.873845 2.897948 2.640293 2.741932 2.694933 2.627519 2.636355 2.671692 2.755688 2.694432 2.687939 2.710371 2.647720 2.924316 2.777730 2.826834 3.583874 3.573137 3.203722 3.130437 3.435037 3.743745 4.107096 4.066374 5.117930 57.407692 57.406685 57.407523 57.406949 57.400661 57.404848 57.398933 57.399362 57.384020 57.393433 57.392718 57.384957 57.384739 80.072624 80.070437 80.069272 80.071485 80.069802 105.846034 8.481674781207D+02 PT5741.300S Thu Jan 4 13:16:11 2018 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 O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.487294 -0.386965 -0.436269 0.049845 -0.092210 -0.106802 -0.006715 -0.461729 0.246820 0.254631 -0.319557 -0.353185 -0.362887 -0.157641 -0.148862 -0.207540 -0.207546 -0.340630 -0.330508 0.338239 0.364348 0.204332 0.227263 0.213990 0.217561 0.240373 0.242196 0.236984 0.239076 0.232118 0.234664 0.233186 0.235684 0.395031 0.00000 -13.98264 -10.00078 -9.99118 -9.98502 -9.94722 -9.94250 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6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 1 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13230 0.85954 0.93508 0.91811 1.27085 1.04535 1.13097 0.52979 0.25251 0.42920 1.15910 0.83111 0.81980 0.75444 1.00535 0.95748 1.16926 0.17905 0.11471 0.42282 1.15910 0.83112 0.81835 0.75103 1.00714 1.05834 1.06475 0.17156 0.26151 0.30537 1.15976 0.83030 0.88159 0.76531 1.03515 0.93428 0.94757 0.25874 -0.07436 0.24416 1.15961 0.83051 0.86683 0.75962 0.94784 1.11294 0.90518 0.07369 0.33534 0.19854 1.15965 0.83047 0.87331 0.75018 1.01165 0.92783 1.01673 0.22916 0.05403 0.30785 1.17439 0.81419 0.77272 0.29569 0.84220 0.86039 0.82359 0.19281 -0.00127 0.18043 1.17433 0.81420 0.73545 0.64201 0.92410 0.80712 0.91023 0.18285 0.09784 0.18560 1.17443 0.81419 0.77837 0.26495 0.82730 0.91060 0.80309 0.00602 0.05091 0.08837 1.17440 0.81422 0.77701 0.24787 0.84805 0.84457 0.85846 0.02016 0.00861 0.11092 1.17444 0.81425 0.74394 0.60078 0.91401 0.86972 0.78706 0.16154 0.16662 0.09048 1.17433 0.81417 0.75049 0.51822 0.88620 0.89843 0.84973 0.14995 0.09884 0.21009 1.17432 0.81418 0.74915 0.52005 0.87834 0.90348 0.85306 0.08991 0.20428 0.16451 1.17446 0.81417 0.76285 0.49607 0.86480 0.93270 0.79395 0.04870 0.13641 0.13281 1.17446 0.81418 0.76281 0.49638 0.87845 0.86971 0.84419 0.10395 0.03182 0.17354 1.17436 0.81423 0.75176 0.50838 0.89480 0.89613 0.83542 0.17255 -0.03856 0.18838 1.17436 0.81424 0.75181 0.51072 0.89587 0.88263 0.84716 0.16293 0.07631 0.08947 1.17444 0.81417 0.76948 0.48146 0.83552 0.93371 0.80887 0.14785 0.13917 0.18842 1.17444 0.81419 0.77006 0.48346 0.83521 0.88848 0.85307 0.15145 0.16083 0.18673 0.46525 0.16980 0.47716 0.16477 0.51325 0.29959 0.51342 0.25863 0.51408 0.28246 0.51575 0.27388 0.51304 0.24472 0.51286 0.25116 0.51509 0.24756 0.51480 0.24643 0.51331 0.25492 0.51321 0.25404 0.51635 0.23692 0.51685 0.24423 0.44117 0.14049 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 O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.503703 -0.413102 -0.428252 0.017507 -0.190096 -0.160837 0.044840 -0.473718 0.281773 0.295738 -0.322858 -0.350452 -0.351280 -0.156912 -0.149495 -0.197430 -0.205491 -0.293089 -0.317921 0.364941 0.358063 0.187157 0.227946 0.203458 0.210374 0.242245 0.235986 0.237348 0.238769 0.231764 0.232749 0.246727 0.238921 0.418332 0.00000 -6.77480891e-01 -6.60578275e-01 -6.31467660e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7220 -1.6790 -1.6050 2.8914 -93.8433 -96.1459 -118.4465 -3.7088 2.7127 -0.6444 8.9686 6.6660 -15.6346 -3.7088 2.7127 -0.6444 -1.5308 -37.3823 -29.6076 15.7663 -43.7220 -55.7534 -9.7387 -14.9717 18.6339 17.6490 -4000.8108 -2029.3016 -723.5665 123.7872 -98.2532 51.6752 -62.3315 -153.0285 -85.4585 -983.3304 -810.0047 -498.2856 -20.2053 -25.8827 7.2330 0 -852.2464424 9.429E-9 9.11E-5 6.6679566,4.9559972,-11.6239538,-2.7574275,2.0168451,-0.4790642 C01 [X(C13H15N5O1)] -0.6774809 -0.6605783 -0.6314677 @ -0.000060982 0.000125376 0.000100521 -0.000060606 -0.000079160 -0.000122953 0.000441285 -0.000114003 0.000290212 0.000110662 0.000104960 0.000038931 -0.000120236 0.000050454 0.000079829 0.000053159 0.000046153 0.000037267 -0.000286595 0.000054617 -0.000355699 0.000048918 0.000009193 0.000073773 -0.000002632 0.000103514 0.000086606 -0.000166652 -0.000025760 -0.000061284 0.000024533 -0.000125395 -0.000197056 -0.000091140 -0.000045696 0.000020536 0.000094537 0.000056503 0.000039982 0.000017544 -0.000024320 -0.000021044 -0.000053634 -0.000039658 -0.000010282 0.000041550 -0.000025053 -0.000001546 -0.000035649 0.000016234 -0.000055078 -0.000010091 0.000039487 -0.000063425 0.000056021 -0.000021264 0.000026955 0.000089958 0.000024325 -0.000004434 -0.000104686 -0.000064395 0.000026180 -0.000018049 0.000062455 0.000018840 -0.000056183 -0.000022995 0.000011375 0.000002107 0.000032196 0.000030958 0.000014865 0.000015501 0.000047501 -0.000006897 -0.000000510 0.000019877 0.000012837 0.000015822 -0.000035501 0.000010926 -0.000016933 -0.000006341 -0.000011578 0.000009754 -0.000008507 0.000012994 -0.000022022 -0.000021767 -0.000029377 -0.000002370 0.000010719 -0.000003262 0.000014017 0.000019229 0.000010767 0.000003034 0.000000236 0.000075585 -0.000154060 -0.000014609 242.17199999999985 AuxInfo=1/0/N:14,15,16,17,12,13,18,19,8,11,9,10,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:34ONNN2N2N2C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2s3s4;s4;s2s5;s3s6;s1s8;s9;s10;s12;s13;s14;s15;s5s16;s6s17;s2;s3;s8;s8;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000230337 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H15N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.17199999999985 0 1 AuxInfo=1/0/N:14,15,16,17,12,13,18,19,8,11,9,10,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:34ONNN2N2N2C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2s3s4;s4;s2s5;s3s6;s1s8;s9;s10;s12;s13;s14;s15;s5s16;s6s17;s2;s3;s8;s8;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21111.inp" -scrdir="/scratch/" chk=000230337-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 000230337 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000545 0.000113 0.074631 0.022272 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.404088e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1393.5023303406 220 516 220 68 68 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 0 242.17199999999985 AuxInfo=1/0/N:14,15,16,17,12,13,18,19,8,11,9,10,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:34ONNN2N2N2C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2s3s4;s4;s2s5;s3s6;s1s8;s9;s10;s12;s13;s14;s15;s5s16;s6s17;s2;s3;s8;s8;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.755949 0.000000 2.905224 2.418747 0.000000 2.802734 2.348545 2.438526 0.000000 2.773168 2.382829 3.540865 3.046099 0.000000 5.086579 2.730729 2.376280 4.127513 4.653543 0.000000 2.868646 1.425794 1.439108 1.300683 2.741267 2.900067 0.000000 2.488485 3.689944 2.876068 1.469406 3.930522 5.009216 2.395206 0.000000 3.723772 1.396026 3.379436 3.028709 1.377320 3.831717 2.426519 4.277510 0.000000 4.108844 2.944316 1.392836 3.696093 4.387328 1.375204 2.526169 4.233071 3.960575 0.000000 1.459312 4.214907 3.464960 2.431581 3.520429 5.747663 3.119524 1.563265 4.347366 4.830121 0.000000 5.078801 2.448358 4.653165 4.323689 2.443809 4.531614 3.738815 5.643402 1.426986 4.979365 5.711373 0.000000 4.690909 4.317252 2.442065 4.870817 5.426990 2.450507 3.804519 5.097664 5.189924 1.428756 5.524997 6.188476 0.000000 5.585449 3.719008 5.742576 5.310150 2.824091 5.797325 4.864676 6.503865 2.440163 6.129476 6.280040 1.403931 7.229583 0.000000 6.043515 5.224011 3.710899 6.103838 6.496497 2.830887 4.961774 6.441024 6.093935 2.437655 6.917574 6.882558 1.403094 7.930672 0.000000 4.979322 4.197329 5.841851 5.309767 2.441333 6.390284 5.028065 6.265089 2.801490 6.425778 5.712808 2.441832 7.413996 1.419376 8.262844 0.000000 6.768581 5.101559 4.187575 6.380444 6.689033 2.445302 5.164981 6.989098 6.011071 2.795174 7.607090 6.559888 2.441135 7.675380 1.419981 8.242075 0.000000 3.603387 3.626907 4.850412 4.291435 1.364666 5.854671 4.103953 5.056980 2.358690 5.625923 4.363219 2.772676 6.564161 2.420770 7.573269 1.407544 7.756613 0.000000 6.308457 3.981041 3.617193 5.487932 5.831242 1.365465 4.265063 6.325941 4.959712 2.350867 7.049999 5.424307 2.772654 6.635241 2.421914 7.335338 1.407946 6.936495 0.000000 4.560625 1.036602 2.625702 3.159554 3.255174 1.976505 2.075210 4.448169 2.121020 2.637174 5.096437 2.749939 4.007881 4.110790 4.680722 4.811702 4.327900 4.417899 3.095135 0.000000 2.263769 3.199462 1.027661 2.697049 3.702369 3.297259 2.072278 2.633394 3.907285 2.089844 2.903021 5.260689 2.625493 6.196040 4.017427 6.065530 4.774711 4.914918 4.433863 3.566098 0.000000 2.824737 4.075494 2.584654 2.176223 4.605488 4.747136 2.655877 1.112956 4.865557 3.808415 2.200980 6.257440 4.456782 7.208051 5.789675 7.024075 6.460325 5.801287 5.968496 4.644314 2.211890 0.000000 3.428349 4.451524 3.887081 2.104057 4.713835 5.874454 3.263728 1.104643 5.024032 5.199759 2.193290 6.307016 6.084824 7.142250 7.399436 6.909212 7.900294 5.751286 7.184458 5.214013 3.704959 1.797862 0.000000 2.124669 4.459648 4.269254 2.728858 3.418865 6.405045 3.605228 2.189243 4.342014 5.638939 1.108883 5.580407 6.459584 5.985196 7.830467 5.319977 8.418180 4.027429 7.741610 5.439331 3.854231 3.100818 2.450680 0.000000 2.076217 5.239228 4.134621 3.394045 4.529019 6.497563 4.053918 2.198539 5.411813 5.440487 1.104435 6.783205 5.913296 7.312413 7.315026 6.658514 8.156156 5.275627 7.746606 6.067203 3.383865 2.465152 2.593316 1.803335 0.000000 5.898965 2.682429 4.982520 4.758360 3.423462 4.372360 4.094648 6.170296 2.184446 5.103869 6.465853 1.094141 6.353648 2.183717 6.887436 3.444348 6.349978 3.866029 5.108317 2.624861 5.740848 6.710783 6.788822 6.393596 7.546866 0.000000 4.347565 4.866737 2.683821 5.007093 5.614675 3.432441 4.118131 4.931167 5.635087 2.192671 5.177200 6.758617 1.095016 7.703954 2.180883 7.695867 3.443188 6.702654 3.867204 4.756704 2.429442 4.193149 5.922204 6.189410 5.379381 7.064275 0.000000 6.679046 4.611320 6.721346 6.309287 3.919399 6.519563 5.848096 7.549161 3.436574 6.995967 7.363331 2.168176 8.086102 1.095316 8.670914 2.188285 8.286314 3.422617 7.222762 4.858807 7.227922 8.255441 8.151698 7.033955 8.399292 2.519019 8.626637 0.000000 6.700543 6.264479 4.603964 7.025459 7.376184 3.926001 5.930470 7.218233 7.077402 3.435163 7.605360 7.875107 2.167500 8.858790 1.095125 9.117510 2.188932 8.397781 3.423629 5.758714 4.738462 6.484587 8.176711 8.568347 7.882310 7.916412 2.514456 9.595818 0.000000 5.744062 5.289516 6.862314 6.299484 3.419762 7.438958 6.081481 7.167311 3.893924 7.447309 6.471282 3.443205 8.369182 2.200122 9.200064 1.093066 9.201955 2.176351 8.341225 5.894488 7.014937 7.954551 7.773233 5.989532 7.348205 4.367110 8.601792 2.548565 10.010283 0.000000 7.839499 6.071861 5.279726 7.443660 7.671141 3.423164 6.225052 8.072270 6.940960 3.887618 8.698733 7.356721 3.442157 8.438686 2.200002 9.076954 1.093101 8.685842 2.177214 5.231721 5.858757 7.527509 8.968326 9.507006 9.237879 7.056452 4.364787 8.958751 2.548405 10.007061 0.000000 3.434470 4.467597 5.293798 4.707054 2.085446 6.595091 4.672234 5.181070 3.326204 6.171664 4.182795 3.867438 6.972798 3.429022 8.056567 2.184997 8.402556 1.095676 7.697909 5.309760 5.147071 5.926939 5.844482 3.773503 4.939492 4.960241 6.944189 4.352450 8.799025 2.527632 9.354978 0.000000 7.117073 4.314247 4.460551 6.034265 6.290018 2.085521 4.851121 7.023426 5.241845 3.319931 7.811211 5.449398 3.867685 6.669781 3.429081 7.551314 2.183514 7.334890 1.095796 3.310809 5.357035 6.760863 7.814787 8.411941 8.581933 4.925946 4.961761 7.116419 4.351898 8.544838 2.525794 8.193387 0.000000 1.034924 3.049235 2.883702 2.591996 1.738864 4.766592 2.510518 2.821659 2.768849 4.018315 2.046192 4.081579 4.812500 4.552224 6.087503 3.986383 6.623438 2.639858 6.007658 3.920079 2.576333 3.355687 3.740524 2.321788 2.927160 4.949710 4.685691 5.646416 6.845231 4.807875 7.679137 2.665159 6.708438 0.000000 C13H15N5O 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 0 242.17199999999985 AuxInfo=1/0/N:14,15,16,17,12,13,18,19,8,11,9,10,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:34ONNN2N2N2C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s2s3s4;s4;s2s5;s3s6;s1s8;s9;s10;s12;s13;s14;s15;s5s16;s6s17;s2;s3;s8;s8;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5046880 0.2763086 0.2077613 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= 10440 NPrTT= 53745 LenC2= 9390 LenP2D= 30468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.63D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -851.959699825701 -851.937287072042 0.022412753659 -852.154328205386 -0.217041133344 -852.170721526249 -0.016393320863 -852.242031114652 -0.071309588403 -852.245767260397 -0.003736145745 -852.246167126388 -0.000399865990 -852.246225788764 -0.000058662376 -852.246240624463 -0.000014835698 -852.246418509852 -0.000177885389 -852.246418516198 -0.000000006346 -852.246419040499 -0.000000524300 -852.246419308393 -0.000000267894 -852.246419342028 -0.000000033635 -852.246419343801 -0.000000001773 -852.246419343848 -0.000000000046 -852.246419343913 -0.000000000065 -852.246419343912 0.000000000001 -852.246419344 18 8.481676577758e+02 -4.772984005909e+03 1.679067598449e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907151. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 4.89D+02 9.87D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.05D+02 1.36D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 4.02D-01 5.08D-02. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.37D-04 7.92D-04. 75 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 3.48D-08 2.22D-05. 6 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 3.61D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 9.86D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 492 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.102 -12.695 204.839 -0.805 10.467 128.099 409.980 -45.536 389.740 -5.959 37.647 262.466 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2467.700S Thu Jan 4 13:26:46 2018 -18.72461 -14.03092 -14.01184 -14.00861 -14.00767 -13.98264 -10.00078 -9.99118 -9.98502 -9.94722 -9.94250 -9.93224 -9.93163 -9.92656 -9.92303 -9.91674 -9.91623 -9.91589 -9.91127 -0.92484 -0.89337 -0.88754 -0.86361 -0.82159 -0.80824 -0.73906 -0.73356 -0.69891 -0.68627 -0.65850 -0.59993 -0.58734 -0.58303 -0.57532 -0.55555 -0.51744 -0.50692 -0.48946 -0.47756 -0.45324 -0.44496 -0.44166 -0.43460 -0.42616 -0.41053 -0.40806 -0.39888 -0.38969 -0.38261 -0.36954 -0.36595 -0.36179 -0.34530 -0.34237 -0.33813 -0.33487 -0.31359 -0.27960 -0.26855 -0.26553 -0.26320 -0.25420 -0.23049 -0.21991 -0.20844 -0.20083 -0.18974 -0.18588 -0.07069 -0.06272 -0.05352 -0.03809 -0.01627 0.07263 0.08147 0.08159 0.08781 0.09434 0.10490 0.10874 0.11754 0.11832 0.12350 0.12553 0.12859 0.13253 0.15244 0.15442 0.15848 0.16167 0.17296 0.18115 0.19022 0.20038 0.20450 0.21089 0.22203 0.22990 0.23073 0.23359 0.24281 0.24597 0.25555 0.26413 0.26871 0.27379 0.28405 0.29664 0.30089 0.30668 0.31337 0.31542 0.32443 0.32880 0.33636 0.33776 0.34061 0.34730 0.35509 0.35681 0.35848 0.36412 0.36937 0.37726 0.38248 0.38348 0.39066 0.39723 0.39960 0.40090 0.40879 0.41656 0.42307 0.43529 0.44629 0.46191 0.46745 0.47137 0.48705 0.50769 0.51756 0.52968 0.55014 0.56548 0.57189 0.58029 0.59542 0.60140 0.60528 0.62611 0.63079 0.63279 0.64257 0.66023 0.68970 0.71216 0.73195 0.73516 0.74606 0.77387 0.78787 0.81353 0.82766 0.85823 0.87776 0.88478 0.88542 0.89619 0.90558 0.91269 0.92236 0.93276 0.94685 0.95871 0.96254 0.98734 1.00218 1.01895 1.03933 1.06919 1.08862 1.09965 1.11885 1.12461 1.14527 1.14635 1.16234 1.18329 1.19127 1.24540 1.28001 1.28876 1.36501 1.39236 1.39721 1.42435 1.48203 1.48286 1.54612 1.60277 1.76326 22.29406 22.32597 22.47023 22.47556 22.49443 22.51734 22.53527 22.54292 22.61561 22.62208 22.63480 22.71508 22.72485 31.48782 31.51534 31.54673 31.56050 31.60389 41.56742 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 O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.503741 -0.413035 -0.428270 0.017584 -0.189802 -0.160713 0.044634 -0.473656 0.281409 0.295756 -0.322854 -0.350441 -0.351303 -0.156889 -0.149439 -0.197352 -0.205519 -0.293138 -0.318000 0.364924 0.358064 0.187131 0.227957 0.203480 0.210373 0.242246 0.235999 0.237337 0.238761 0.231738 0.232781 0.246751 0.238907 0.418320 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 O N N N N N C C C C C C C C C C C C C -0.085421 -0.048111 -0.070206 0.017584 -0.189802 -0.160713 0.044634 -0.058569 0.281409 0.295756 0.091000 -0.108195 -0.115304 0.080448 0.089322 0.034386 0.027262 -0.046387 -0.079093 0.00000 6.89100062e-01 -7.45125542e-01 5.14146120e-01 2.39101588e+02 -1.26950004e+01 2.04838822e+02 -8.04706681e-01 1.04672865e+01 1.28099494e+02 -10.1809 -6.2099 -0.0006 -0.0003 0.0004 6.8288 24.3570 41.7009 61.8312 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 24.1893 41.6740 61.8243 90.4358 93.3594 112.5703 144.1514 162.8782 183.4625 208.7188 220.1634 271.7477 316.2678 347.8220 398.0539 407.4279 417.2078 457.4057 485.4133 512.8385 518.3654 540.6529 583.0387 592.1290 623.8246 628.6028 658.4089 690.4269 736.3977 739.1860 756.1937 771.4872 777.0045 817.0862 861.4418 864.4186 867.4681 878.6176 888.1350 929.4354 949.3866 950.7299 965.5732 976.0968 985.2031 985.6509 997.6170 1020.3468 1038.1528 1059.5527 1066.8139 1094.4845 1098.9779 1111.3957 1164.1183 1166.5404 1189.6526 1207.5061 1224.8796 1269.3601 1273.8391 1307.8412 1313.6645 1316.5067 1340.0771 1346.5664 1353.5365 1392.4101 1403.3269 1450.3108 1458.3058 1463.0615 1468.4834 1474.5312 1481.5589 1492.6617 1560.6061 1562.0205 1598.7487 1602.5697 1646.5367 2761.7423 2932.6340 2978.9770 3049.2345 3064.4219 3134.2315 3135.8644 3139.3764 3141.8867 3157.5372 3162.4912 3180.8326 3181.1900 3297.7159 3457.6452 5.0930 4.4353 4.7362 4.6790 4.6397 4.9507 5.1046 5.9986 4.2127 5.1820 2.8486 3.7602 5.2521 5.7729 4.3119 3.3901 3.5665 4.0701 3.5637 2.3176 2.7978 2.3425 3.0613 2.5294 4.9817 6.2529 4.6590 2.8374 2.4374 2.1047 2.2751 2.0807 2.1465 3.1052 2.8510 1.4831 1.3916 3.1781 2.6119 2.8559 1.4147 1.4127 6.7553 5.9666 1.3278 1.3452 5.5394 1.6296 2.3898 1.5550 2.6808 1.8875 1.6321 1.4764 1.0734 1.0995 1.6784 1.2470 1.3687 1.9431 1.8342 1.2189 1.9658 2.2372 4.7408 1.7380 2.3647 1.5766 1.7066 1.4737 1.3719 1.6218 2.3668 2.2438 1.4863 1.1494 5.4025 5.0856 5.9228 5.9841 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