Gaussian 09 GINC-KIMIK2064 CBGUSER 000077622 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 127.059361 0 1 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)/rA:28PCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s2;s3;s3;s2;s3;s4;s4;s5;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21659.inp" -scrdir="/scratch/" chk=000077622.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077622 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 31 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 5 16 4 6 7 10 5 8 9 11 12 13 14 15 17 18 19 20 21 22 23 24 25 26 27 28 1.8518 1.8316 1.4151 1.5369 1.532 1.5322 1.0978 1.537 1.532 1.5323 1.0978 1.0963 1.0966 1.0961 1.097 1.0957 1.0964 1.0938 1.0953 1.095 1.095 1.0958 1.0963 1.0938 1.0952 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 4 4 4 6 6 7 5 5 5 8 8 9 1 1 1 2 2 12 1 1 1 3 3 14 2 2 2 17 17 18 2 2 2 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 16 16 6 7 10 7 10 10 8 9 11 9 11 11 2 12 13 12 13 13 3 14 15 14 15 15 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 99.0703 98.8092 98.1476 109.6776 112.2295 109.4446 109.2446 108.246 107.9036 109.6763 112.2257 109.4493 109.2463 108.2846 107.8651 113.5839 108.2026 108.8306 108.9214 110.0535 107.0279 113.5802 109.2109 108.6251 109.4332 109.0814 106.6772 111.5926 110.3281 112.5769 107.3855 108.6494 106.0279 111.2354 110.9532 110.5171 108.1593 108.0217 107.8266 111.5748 110.2979 112.6591 107.3706 108.5857 106.0705 111.2405 110.9383 110.5156 108.1487 108.0316 107.8394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 16 16 16 4 4 4 16 16 16 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 8 8 8 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 8 8 8 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 12 13 2 12 13 3 14 15 3 14 15 1 12 13 1 12 13 1 12 13 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 14 15 1 14 15 1 14 15 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 -176.3153 62.6194 -53.3465 -76.5292 162.4055 46.4396 -176.319 61.2341 -54.7509 83.3392 -39.1077 -155.0927 57.2008 177.8623 -65.0938 178.8222 -60.5164 56.5275 -61.4112 59.2502 176.2942 52.2356 171.5313 -70.2449 -71.1593 48.1364 166.3602 171.5863 -69.118 49.1058 -61.2951 178.2513 58.6924 60.5735 -59.8801 -179.439 178.0438 57.5903 -61.9686 57.2003 179.5243 -64.113 178.8202 -58.8558 57.5069 -61.4608 60.8632 177.2259 53.0309 172.2764 -69.4134 -70.3594 48.8861 167.1963 172.4095 -68.345 49.9652 -61.2539 178.3127 58.7484 60.6116 -59.8218 -179.3861 178.1073 57.6738 -61.8904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 4656 NPrTT= 21981 LenC2= 4373 LenP2D= 14289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.90D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00181 0.00304 0.00333 0.00339 0.00343 0.00359 0.00520 0.03525 0.03602 0.03987 0.04062 0.04753 0.04764 0.04889 0.04956 0.05116 0.05311 0.05447 0.05461 0.05468 0.05497 0.05542 0.05555 0.05565 0.05590 0.05665 0.07868 0.09379 0.09562 0.12839 0.13044 0.15458 0.15630 0.15996 0.16000 0.16000 0.16000 0.16003 0.16008 0.16052 0.16066 0.16087 0.16163 0.16809 0.16900 0.17018 0.17344 0.19123 0.21506 0.22214 0.22975 0.23229 0.25710 0.28938 0.29193 0.29290 0.29603 0.30032 0.31869 0.33882 0.33925 0.34038 0.34081 0.34089 0.34098 0.34113 0.34154 0.34190 0.34196 0.34211 0.34229 0.34240 0.34243 0.34296 0.34373 0.34409 0.34929 RFO step: Lambda=-7.35556232D-08. 1 2 0.00096474 0.00000071 0.00000044 0.00000002 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 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 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 3.63901 3.63859 2.76328 2.92689 2.92405 2.92628 2.09804 2.92953 2.92500 2.92713 2.09965 2.09355 2.09317 2.09277 2.09379 2.09293 2.08965 2.08968 2.09274 2.09016 2.09037 2.09294 2.08965 2.08835 2.09223 2.09031 2.09027 1.70865 1.69673 1.66264 1.95280 1.92309 1.88044 1.93189 1.88559 1.88776 1.95436 1.92011 1.88454 1.93067 1.88949 1.88240 1.98413 1.84453 1.91550 1.91269 1.92753 1.87470 1.98650 1.89679 1.86513 1.92040 1.91237 1.87903 1.93108 1.93443 1.94879 1.88245 1.88550 1.87917 1.93301 1.93674 1.94364 1.88080 1.88266 1.88462 1.92664 1.93552 1.94752 1.88282 1.87938 1.88972 1.92931 1.93665 1.94486 1.88150 1.88377 1.88550 3.07071 0.97237 -1.04410 -1.53055 2.65429 0.63783 2.84041 0.69386 -1.32931 1.12903 -1.01751 -3.04069 1.09857 -3.12520 -1.06330 -3.02745 -0.96803 1.09387 -0.97158 1.08783 -3.13345 1.02242 3.10986 -1.07832 -1.12978 0.95766 3.05266 3.08951 -1.10623 0.98877 -1.09467 3.10037 1.00035 1.07460 -1.01354 -3.11356 3.13717 1.04903 -1.05099 1.09874 -3.05086 -0.98815 -3.02991 -0.89633 1.16639 -0.97974 1.15384 -3.06663 1.08615 -3.11132 -1.00304 -1.06243 1.02329 3.13157 -3.12148 -1.03576 1.07252 -1.07229 3.12436 1.02247 1.09602 -0.99051 -3.09241 -3.12379 1.07287 -1.02903 0.00003 0.00006 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00005 -0.00006 0.00006 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00018 -0.00016 -0.00016 -0.00018 -0.00016 -0.00016 -0.00048 -0.00045 -0.00046 -0.00047 -0.00045 -0.00046 0.00007 0.00005 0.00006 0.00006 0.00004 0.00005 0.00006 0.00004 0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00005 -0.00019 -0.00021 -0.00021 -0.00020 -0.00021 -0.00021 -0.00021 -0.00022 -0.00022 -0.00014 -0.00013 -0.00013 -0.00014 -0.00013 -0.00013 -0.00014 -0.00013 -0.00013 -0.00010 -0.00010 -0.00010 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 -0.00007 0.00022 0.00036 -0.00004 0.00006 0.00003 0.00003 -0.00003 -0.00019 -0.00020 0.00022 -0.00001 -0.00004 -0.00009 -0.00005 -0.00007 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00018 0.00001 -0.00023 0.00009 0.00007 -0.00006 -0.00005 0.00001 -0.00006 -0.00007 0.00016 0.00001 -0.00008 -0.00010 0.00009 -0.00003 -0.00001 -0.00026 -0.00001 0.00012 0.00021 -0.00011 -0.00017 -0.00030 0.00005 0.00029 0.00024 -0.00012 0.00003 0.00019 -0.00004 0.00000 -0.00007 -0.00006 0.00006 -0.00007 0.00001 0.00006 0.00001 -0.00019 0.00006 0.00015 0.00002 -0.00001 -0.00004 0.00003 0.00002 0.00016 -0.00009 -0.00003 -0.00010 0.00003 0.00007 -0.00004 -0.00022 -0.00018 -0.00029 -0.00126 -0.00112 -0.00117 -0.00122 -0.00108 -0.00113 0.00073 0.00069 0.00101 0.00078 0.00073 0.00105 0.00070 0.00066 0.00098 0.00038 0.00027 0.00033 0.00027 0.00016 0.00022 0.00036 0.00026 0.00031 -0.00022 -0.00023 -0.00024 -0.00010 -0.00011 -0.00012 -0.00015 -0.00016 -0.00017 -0.00013 -0.00038 0.00012 -0.00016 -0.00042 0.00008 0.00003 -0.00022 0.00028 -0.00050 -0.00056 -0.00047 -0.00060 -0.00065 -0.00056 -0.00060 -0.00065 -0.00056 -0.00060 -0.00052 -0.00052 -0.00064 -0.00055 -0.00055 -0.00075 -0.00067 -0.00067 0.00021 0.00035 -0.00004 0.00006 0.00003 0.00002 -0.00003 -0.00019 -0.00020 0.00020 -0.00001 -0.00005 -0.00009 -0.00005 -0.00007 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00016 0.00001 -0.00023 0.00009 0.00007 -0.00006 -0.00006 0.00002 -0.00007 -0.00004 0.00015 0.00000 -0.00009 -0.00010 0.00009 -0.00005 -0.00002 -0.00025 -0.00002 0.00014 0.00021 -0.00009 -0.00017 -0.00029 0.00003 0.00029 0.00025 -0.00011 0.00003 0.00018 -0.00004 0.00000 -0.00007 -0.00006 0.00006 -0.00007 0.00000 0.00006 0.00001 -0.00016 0.00005 0.00017 0.00002 -0.00003 -0.00004 0.00003 0.00002 0.00015 -0.00009 -0.00002 -0.00009 -0.00015 -0.00008 -0.00020 -0.00040 -0.00034 -0.00045 -0.00173 -0.00158 -0.00163 -0.00169 -0.00153 -0.00158 0.00081 0.00074 0.00106 0.00084 0.00078 0.00110 0.00077 0.00070 0.00103 0.00034 0.00024 0.00029 0.00023 0.00013 0.00018 0.00034 0.00023 0.00029 -0.00028 -0.00028 -0.00029 -0.00015 -0.00016 -0.00017 -0.00021 -0.00021 -0.00022 -0.00032 -0.00059 -0.00009 -0.00036 -0.00063 -0.00013 -0.00017 -0.00044 0.00005 -0.00064 -0.00069 -0.00060 -0.00073 -0.00078 -0.00069 -0.00073 -0.00078 -0.00069 -0.00070 -0.00062 -0.00061 -0.00071 -0.00063 -0.00063 -0.00083 -0.00074 -0.00074 3.63922 3.63894 2.76323 2.92695 2.92407 2.92630 2.09801 2.92934 2.92480 2.92732 2.09964 2.09350 2.09309 2.09272 2.09372 2.09293 2.08964 2.08966 2.09272 2.09017 2.09035 2.09293 2.08966 2.08839 2.09221 2.09030 2.09026 1.70849 1.69673 1.66241 1.95289 1.92316 1.88038 1.93183 1.88561 1.88769 1.95431 1.92025 1.88453 1.93058 1.88940 1.88249 1.98408 1.84451 1.91526 1.91268 1.92767 1.87491 1.98641 1.89662 1.86483 1.92043 1.91267 1.87927 1.93097 1.93445 1.94897 1.88241 1.88550 1.87910 1.93296 1.93680 1.94357 1.88081 1.88271 1.88463 1.92648 1.93557 1.94769 1.88284 1.87935 1.88967 1.92934 1.93666 1.94501 1.88141 1.88375 1.88541 3.07057 0.97228 -1.04429 -1.53095 2.65395 0.63737 2.83867 0.69229 -1.33094 1.12734 -1.01904 -3.04227 1.09937 -3.12446 -1.06223 -3.02661 -0.96726 1.09497 -0.97082 1.08853 -3.13242 1.02277 3.11010 -1.07802 -1.12955 0.95779 3.05285 3.08985 -1.10600 0.98906 -1.09495 3.10009 1.00006 1.07445 -1.01370 -3.11373 3.13697 1.04882 -1.05121 1.09841 -3.05145 -0.98825 -3.03027 -0.89696 1.16625 -0.97992 1.15340 -3.06658 1.08551 -3.11201 -1.00363 -1.06316 1.02250 3.13088 -3.12221 -1.03655 1.07183 -1.07299 3.12375 1.02185 1.09530 -0.99114 -3.09303 -3.12461 1.07213 -1.02977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000015 0.003758 0.000965 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.272001e-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 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 5 16 4 6 7 10 5 8 9 11 12 13 14 15 17 18 19 20 21 22 23 24 25 26 27 28 1.9257 1.9255 1.4623 1.5488 1.5473 1.5485 1.1102 1.5502 1.5478 1.549 1.1111 1.1079 1.1077 1.1074 1.108 1.1075 1.1058 1.1058 1.1074 1.1061 1.1062 1.1075 1.1058 1.1051 1.1072 1.1061 1.1061 -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 = -0.0001|-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 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 4 4 5 4 4 4 6 6 7 5 5 5 8 8 9 1 1 1 2 2 12 1 1 1 3 3 14 2 2 2 17 17 18 2 2 2 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 16 16 6 7 10 7 10 10 8 9 11 9 11 11 2 12 13 12 13 13 3 14 15 14 15 15 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 97.8986 97.2152 95.2623 111.8871 110.1847 107.741 110.689 108.0365 108.1605 111.9764 110.014 107.9761 110.6193 108.26 107.8536 113.6826 105.6837 109.7502 109.5893 110.4396 107.4125 113.8182 108.6783 106.864 110.0308 109.5709 107.6603 110.643 110.8346 111.6574 107.8565 108.0309 107.6687 110.7535 110.9671 111.3625 107.762 107.8683 107.9807 110.3884 110.897 111.5848 107.8777 107.6805 108.2729 110.5415 110.9617 111.4323 107.8018 107.9322 108.0314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 16 16 16 4 4 4 16 16 16 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 6 6 6 10 10 10 8 8 8 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 8 8 8 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 12 13 2 12 13 3 14 15 3 14 15 1 12 13 1 12 13 1 12 13 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 14 15 1 14 15 1 14 15 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 175.9388 55.7125 -59.8223 -87.6942 152.0795 36.5447 162.7432 39.7555 -76.1639 64.6887 -58.299 -174.2184 62.9434 -179.0607 -60.9223 -173.4602 -55.4643 62.6741 -55.6677 62.3282 -179.5334 58.5805 178.182 -61.7831 -64.7316 54.8699 174.9048 177.0161 -63.3824 56.6525 -62.72 177.6383 57.316 61.57 -58.0717 -178.394 179.7468 60.1051 -60.2172 62.953 -174.8017 -56.6169 -173.6011 -51.3557 66.829 -56.1352 66.1101 -175.7051 62.2318 -178.2655 -57.4697 -60.8727 58.6301 179.4258 -178.8476 -59.3448 61.4509 -61.4378 179.0128 58.583 62.7972 -56.7522 -177.182 -178.9797 61.4709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 127.059361 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)/rA:28PCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s2;s3;s3;s2;s3;s4;s4;s5;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.840500 0.000000 2.822991 5.565380 0.000000 1.851770 1.536905 4.238832 0.000000 1.831605 4.234667 1.536957 2.802357 0.000000 3.180145 1.532028 5.876702 2.508962 4.715544 0.000000 4.227293 1.532227 6.785782 2.547859 5.336790 2.498451 0.000000 3.167715 5.880561 1.532042 4.724071 2.508995 6.310659 7.187314 0.000000 4.208298 6.781896 1.532344 5.335148 2.547942 7.180502 7.847215 2.498583 0.000000 3.042566 1.097845 5.788235 2.165807 4.591225 2.146064 2.141781 5.814214 7.081318 0.000000 3.028755 5.791520 1.097803 4.598999 2.165882 5.813610 7.087674 2.146547 2.141349 6.066268 0.000000 2.428833 2.157934 4.402685 1.096299 2.964552 3.456333 2.783961 4.734205 5.339973 2.479382 4.992740 0.000000 2.437682 2.172619 4.378147 1.096552 2.886102 2.790962 2.770219 5.178295 5.288835 3.074413 4.665431 1.763056 0.000000 2.424361 4.400767 2.164436 2.960539 1.096134 4.737127 5.338691 3.460653 2.778600 4.987868 2.497643 3.265575 2.623657 0.000000 2.416911 4.377331 2.160526 2.889695 1.096955 5.174436 5.298731 2.768537 2.762866 4.655846 3.066366 2.631668 3.051922 1.759249 0.000000 1.415050 3.197224 3.239622 2.496798 2.468154 2.869936 4.542226 3.933799 4.576349 3.660953 2.978669 3.410126 2.626862 2.551279 3.370509 0.000000 3.421271 2.187060 5.840209 2.709701 4.656760 1.095721 2.851971 6.526086 7.026368 3.069301 5.696796 3.735959 2.545720 4.427560 5.200175 2.778479 0.000000 4.222628 2.171663 6.952021 3.464280 5.802230 1.096358 2.647819 7.316290 8.272717 2.544067 6.866999 4.297658 3.743703 5.824994 6.222074 3.913004 1.766494 0.000000 2.850606 2.197769 5.474459 2.867853 4.540465 1.093792 3.462533 5.783472 6.883252 2.449201 5.292219 3.838254 3.304102 4.701027 5.139272 2.419003 1.778618 1.749453 0.000000 4.551309 2.182426 6.924140 2.823649 5.436069 2.758114 1.095257 7.542208 7.874273 3.066272 7.171873 3.173062 2.600052 5.214293 5.454261 4.635798 2.674365 2.955601 3.814373 0.000000 5.017405 2.178719 7.699107 3.500629 6.299833 2.748151 1.095029 8.014982 8.834822 2.470925 7.940327 3.776199 3.786951 6.337621 6.307501 5.248165 3.241670 2.440574 3.692846 1.773767 0.000000 4.539853 2.173231 6.916564 2.792268 5.446513 3.460021 1.095032 7.229702 7.873096 2.492886 7.375635 2.580226 3.096859 5.527155 5.185058 5.123400 3.840498 3.677711 4.322154 1.772225 1.769847 0.000000 3.420315 5.854357 2.186887 4.673644 2.715452 6.536293 7.043467 1.095768 2.845045 5.708646 3.070225 4.432019 5.206688 3.736000 2.525474 4.469834 6.827059 7.520467 6.130468 7.463141 7.892179 6.922033 0.000000 4.207237 6.954210 2.171280 5.809855 3.464856 7.312643 8.278633 1.096342 2.652938 6.866272 2.538878 5.823286 6.225091 4.302667 3.726064 4.825871 7.505945 8.309114 6.717812 8.623017 9.096240 8.324470 1.766351 0.000000 2.836091 5.472597 2.198814 4.544142 2.862084 5.780303 6.882767 1.093823 3.464709 5.285965 2.456003 4.686294 5.143492 3.844922 3.273924 3.571979 6.118309 6.719049 5.125561 7.331643 7.603918 7.016659 1.777972 1.749955 0.000000 4.531891 6.917590 2.182585 5.430996 2.823463 7.533181 7.871762 2.758641 1.095246 7.163144 3.066002 5.212451 5.436527 3.157674 2.591113 5.157587 7.444668 8.615052 7.329244 7.941178 8.888526 7.744984 2.666219 2.965343 3.813593 0.000000 4.999597 7.697282 2.178654 6.300430 3.500637 8.010555 8.836216 2.747608 1.095055 7.935981 2.470736 6.338158 6.301082 3.775464 3.776328 5.289784 7.876839 9.093229 7.606978 8.892267 9.795491 8.888306 3.231308 2.444335 3.698062 1.773660 0.000000 4.520675 6.910777 2.173263 5.442370 2.792718 7.220893 7.871537 3.460054 1.094962 7.367686 2.491811 5.531847 5.173073 2.574543 3.099184 4.647159 6.903125 8.315196 7.016433 7.745949 8.885647 7.949842 3.835353 3.681021 4.324197 1.772271 1.769955 0.000000 3.5173206 0.4788752 0.4613504 -9.87469 -9.87434 -9.87201 -9.86614 -6.29296 -4.51008 -4.50956 -4.50274 -0.73745 -0.72783 -0.65725 -0.61196 -0.60974 -0.60643 -0.52765 -0.49569 -0.48860 -0.41841 -0.40892 -0.39089 -0.38640 -0.37351 -0.36341 -0.35072 -0.33773 -0.33374 -0.32815 -0.30854 -0.30362 -0.29388 -0.28382 -0.27843 -0.27787 -0.27428 -0.26116 -0.18386 0.03641 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0.81418 0.72535 0.52241 0.84712 0.87652 0.89384 0.01977 0.07135 0.08396 1.17432 0.81418 0.72529 0.52366 0.84660 0.87633 0.89389 0.02535 0.07467 0.08272 1.17424 0.81420 0.70905 0.76577 0.87846 0.89425 0.92590 0.10379 0.17559 0.33525 1.17421 0.81420 0.70817 0.76765 0.88319 0.89822 0.92736 0.10062 0.17377 0.34886 1.17423 0.81431 0.72610 0.68331 0.92309 0.91070 0.88605 0.23283 0.20860 0.15953 1.17424 0.81428 0.72788 0.67949 0.89373 0.90059 0.92224 0.17904 0.18425 0.22496 1.17423 0.81431 0.72643 0.67841 0.92404 0.91366 0.88181 0.20891 0.21692 0.15516 1.17425 0.81428 0.72808 0.67890 0.89410 0.89988 0.92204 0.17892 0.18431 0.22518 0.52003 0.25910 0.52135 0.26840 0.51468 0.22375 0.51329 0.23987 0.51498 0.22127 0.51265 0.23628 0.51309 0.47960 0.51421 0.27534 0.51570 0.26844 0.51673 0.25003 0.51438 0.27840 0.51530 0.26759 0.51599 0.27040 0.51423 0.27953 0.51601 0.27610 0.51422 0.24242 0.51430 0.27786 0.51524 0.26724 0.51608 0.27156 -0.1175 1.1581 0.5356 1.2814 -65.5693 -69.3681 -67.1509 0.1935 0.8372 -1.4463 1.7935 -2.0053 0.2118 0.1935 0.8372 -1.4463 -1.6143 12.4650 -3.7826 -0.0535 -3.2715 -1.4077 0.0290 7.9053 0.4470 -2.6615 -2971.6323 -378.1545 -251.5900 2.1189 20.5738 -0.1986 0.0261 15.0365 2.2027 -570.1830 -545.8825 -101.3838 0.2606 3.5829 -0.4100 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 0 127.059361 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)/rA:28PCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s2;s3;s3;s2;s3;s4;s4;s5;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.916022 0.000000 2.919158 5.688280 0.000000 1.925681 1.548845 4.329757 0.000000 1.925461 4.353809 1.550239 2.904257 0.000000 3.357534 1.547340 6.080845 2.565146 4.988485 0.000000 4.298336 1.548521 6.869187 2.540074 5.417729 2.546612 0.000000 3.363722 6.243082 1.547844 5.068058 2.568071 6.656100 7.543638 0.000000 4.299342 6.860372 1.548969 5.383180 2.538941 7.351147 7.863413 2.546324 0.000000 3.033754 1.110236 5.891558 2.163218 4.614472 2.165802 2.168465 6.176711 7.147677 0.000000 3.045935 5.757832 1.111088 4.506364 2.168162 5.866450 7.002156 2.169807 2.165437 6.061106 0.000000 2.467592 2.185605 4.479858 1.107858 2.946524 3.518982 2.739861 5.151255 5.358224 2.506724 4.903127 0.000000 2.525217 2.196376 4.412473 1.107660 3.049973 2.828931 2.811671 5.434251 5.283119 3.092149 4.453679 1.785692 0.000000 2.509905 4.378114 2.192208 2.852687 1.107446 4.982286 5.232266 3.523006 2.712864 4.877647 2.544203 2.926253 2.598121 0.000000 2.484519 4.599888 2.186690 3.178508 1.107989 5.511093 5.524476 2.784650 2.832381 4.704922 3.087765 2.826146 3.507292 1.788456 0.000000 1.462264 3.378116 3.094884 2.560037 2.522315 3.201211 4.737003 3.827742 4.432815 3.798522 2.688903 3.432051 2.632441 2.728357 3.462071 0.000000 3.732177 2.197546 6.147023 2.812969 5.090740 1.107530 2.840002 6.942234 7.293768 3.095056 5.821917 3.820741 2.624334 4.861967 5.732533 3.235943 0.000000 4.356736 2.198677 7.142955 3.527496 6.052922 1.105795 2.762686 7.629495 8.440128 2.534437 6.924371 4.361691 3.831694 6.072461 6.517466 4.245489 1.788987 0.000000 2.937415 2.209081 5.595985 2.853112 4.718759 1.105811 3.519019 6.023069 6.978164 2.502837 5.292350 3.862775 3.226480 4.887519 5.336047 2.633087 1.790981 1.785461 0.000000 4.659546 2.199922 6.998774 2.816585 5.568718 2.815788 1.107433 7.869547 7.874043 3.098462 7.046122 3.116195 2.634831 5.168896 5.786674 4.840440 2.659154 3.117336 3.852025 0.000000 5.108301 2.201607 7.818521 3.510629 6.405753 2.790295 1.106068 8.400277 8.885974 2.517779 7.907340 3.756187 3.833643 6.281655 6.518019 5.498621 3.197040 2.547400 3.791333 1.788053 0.000000 4.562611 2.206691 6.955456 2.781513 5.434967 3.518332 1.106179 7.587232 7.837522 2.524491 7.254959 2.518204 3.154312 5.270996 5.323834 5.256437 3.855515 3.785655 4.381903 1.789353 1.789526 0.000000 3.786671 6.494397 2.194748 5.299145 2.841324 7.129957 7.694051 1.107537 2.803681 6.329914 3.096476 5.151872 5.759653 3.821307 2.605012 4.558636 7.490380 8.080089 6.591992 8.090709 8.563521 7.580617 0.000000 4.340346 7.249634 2.199914 6.091799 3.530625 7.539554 8.581779 1.105796 2.792600 7.196750 2.512957 6.229140 6.387979 4.368458 3.810931 4.575677 7.779937 8.506013 6.830033 8.872464 9.428038 8.666002 1.789234 0.000000 2.909184 5.730929 2.208081 4.766796 2.820936 6.040354 7.133023 1.105108 3.519444 5.549954 2.536643 4.971175 5.279144 3.856695 3.112768 3.424535 6.447982 6.939863 5.309272 7.556001 7.892016 7.258430 1.786435 1.791748 0.000000 4.646904 7.086088 2.197413 5.589253 2.800663 7.782392 7.993576 2.821948 1.107162 7.287837 3.094462 5.343038 5.591034 3.047916 2.643042 5.079484 7.807061 8.852157 7.483381 8.070886 9.031119 7.814549 2.625819 3.176842 3.837436 0.000000 5.112674 7.800264 2.201989 6.365320 3.510602 8.178006 8.873914 2.779167 1.106142 8.058233 2.522832 6.404702 6.268321 3.744853 3.839328 5.111297 8.113407 9.259421 7.706404 8.885803 9.874950 8.891673 3.128910 2.567811 3.802899 1.788348 0.000000 4.569883 6.852931 2.207926 5.344615 2.790552 7.303142 7.722893 3.518474 1.106124 7.300700 2.513385 5.357883 5.022088 2.502524 3.211765 4.506447 7.088337 8.407995 7.042338 7.580781 8.777113 7.725834 3.832053 3.802554 4.383244 1.789816 1.790117 0.000000 3.2948418 0.4573433 0.4328605 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= 132 132 132 132 132 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 4656 NPrTT= 21981 LenC2= 4338 LenP2D= 14108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.69D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 132 132 132 132 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -656.586740561437 -656.687190251181 -0.100449689744 -656.931214019081 -0.244023767900 -656.931632669262 -0.000418650181 -656.933399189286 -0.001766520024 -656.933425728518 -0.000026539232 -656.933427675062 -0.000001946544 -656.933869258209 -0.000441583147 -656.933869480036 -0.000000221828 -656.933869474572 0.000000005464 -656.933869521808 -0.000000047236 -656.933869522634 -0.000000000826 -656.933869522674 -0.000000000040 -656.933869522670 0.000000000004 -656.933869523 14 6.546886000226e+02 -2.649998218938e+03 7.847754602080e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 402653184 MDV= 359178873 LenX= 359178873 LenY= 359159936 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.62378918e-02 4.55644495e-01 2.10717173e-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 15 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004765501 -0.031523936 -0.023566492 -0.001135705 -0.001173553 0.008933856 0.001419341 -0.001419831 -0.009602153 -0.013012470 0.009630157 -0.002346948 0.017703983 0.015379005 0.010806510 -0.007063072 -0.007150928 0.000081881 0.002996604 0.002823764 -0.004326213 0.007682899 -0.008934994 -0.000190437 -0.003085825 0.002520515 0.005005498 0.002186995 -0.004110391 -0.006074334 -0.001209850 -0.004404771 0.006709479 0.003614949 0.003360870 -0.005904445 -0.003036502 0.006607517 0.005438665 -0.000501067 0.006769611 0.005528139 0.000055288 0.003015835 -0.006282152 -0.001399158 -0.001946730 0.016126394 0.001746494 0.004247596 0.005579675 -0.006808102 -0.001862106 0.000637958 0.006156797 -0.004942331 0.000730268 -0.000324068 0.004218492 0.006038086 -0.005945816 -0.003141217 -0.000346576 -0.000136086 0.005638685 -0.005723743 -0.002085162 0.004042430 -0.005355821 0.007574752 -0.001371483 -0.000413757 -0.006802811 -0.003104617 -0.001405965 0.000114916 0.004071330 -0.006134878 0.005901799 -0.003060836 0.000235318 0.000156379 0.005821918 0.005822188 0.031523936 0.007172304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -656.944340427879 -656.944532744102 -0.000192316223 -656.944531732731 0.000001011372 -656.944534105874 -0.000002373144 -656.944654386894 -0.000120281020 -656.944654614027 -0.000000227132 -656.944654610596 0.000000003431 -656.944654627798 -0.000000017202 -656.944654628357 -0.000000000559 -656.944654628412 -0.000000000055 -656.944654628399 0.000000000013 -656.944654628 11 6.540265832345e+02 -2.623924451509e+03 7.721267097710e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 402653184 MDV= 359178873 LenX= 359178873 LenY= 359159936 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= 9316 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 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 -76.320918 -9.903548 -9.902066 -9.893832 -9.893511 -9.879717 -9.879286 -9.877498 -9.874974 -6.299628 -4.516914 -4.516315 -4.510263 -0.727579 -0.720964 -0.643638 -0.609039 -0.607782 -0.601721 -0.522594 -0.493869 -0.485883 -0.410729 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22.637893 22.641939 22.670606 22.674085 166.844060 106.130513 15.960581 15.960433 15.957434 15.957438 15.957201 15.957213 15.957316 15.957247 15.595666 14.660937 14.661532 14.671398 1.329858 1.332794 1.431181 1.339327 1.341949 1.398538 1.546608 1.261044 1.319729 0.933359 0.941072 0.976617 0.990734 0.998712 1.058372 1.049990 1.009294 1.004945 1.053875 1.132385 1.157226 1.231727 1.256315 1.195595 1.125972 1.193383 1.508030 1.509753 1.329211 1.209431 1.754546 1.011713 1.158168 1.072170 1.058513 1.094713 1.050401 1.014147 1.159150 1.175179 0.869054 0.899371 1.035152 1.180917 1.191896 1.011113 1.102744 0.979438 0.943305 1.258463 1.074943 1.264391 1.424831 1.231641 1.530929 1.278134 1.300225 1.391747 1.484097 1.422058 1.337892 1.533671 1.320751 1.363118 1.131097 1.773591 1.539895 1.706534 1.649674 1.686815 1.742197 1.726799 2.054695 2.443958 2.481989 2.303028 2.351214 2.164661 2.274796 2.288496 2.099571 2.376472 2.406222 2.741892 2.656131 2.821850 2.997307 3.126455 3.021645 3.018295 2.822426 3.106589 2.676132 2.814631 2.673802 2.615258 2.731898 2.638905 2.597082 2.597355 2.589749 2.590157 2.603296 2.636725 2.600775 2.546178 2.551308 2.641640 2.761922 2.813734 11.503721 11.485508 11.487841 25.510911 57.414109 57.412797 57.398250 57.397285 57.397127 57.397366 57.372708 57.373313 431.512763 6.540265832345D+02 PT870.200S 2017-06-17T23:43:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.397550 -0.028817 -0.037015 -0.776507 -0.796272 -0.718759 -0.700716 -0.693883 -0.699932 0.220871 0.210251 0.261570 0.246839 0.263742 0.251065 0.007318 0.210441 0.215863 0.233249 0.207215 0.217109 0.213609 0.206245 0.207889 0.243357 0.207839 0.217520 0.212360 0.00000 -9.87972 -9.87929 -9.87750 -9.87497 -6.29963 -4.51691 -4.51631 -4.51026 -0.72758 -0.72096 -0.64364 -0.60904 -0.60778 -0.60172 -0.52259 -0.49387 -0.48588 -0.41073 -0.40473 -0.38468 -0.38135 -0.37381 -0.35824 -0.34858 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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 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 -76.32092 -9.90355 -9.90207 -9.89383 -9.89351 -9.87972 -9.87929 -9.87750 -9.87497 -6.29963 -4.51691 -4.51631 -4.51026 -0.72758 -0.72096 -0.64364 -0.60904 -0.60778 -0.60172 -0.52259 -0.49387 -0.48588 -0.41073 -0.40473 -0.38468 -0.38135 -0.37381 -0.35824 -0.34858 -0.33330 -0.33150 -0.32578 -0.30655 -0.30209 -0.29613 -0.28534 -0.27848 -0.27627 -0.27341 -0.25552 -0.19428 0.02189 0.02946 0.07222 0.09681 0.10835 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74244 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0.51140 0.27939 0.51027 0.25585 0.50974 0.28555 0.51085 0.27537 0.51148 0.27745 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 P C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.340410 -0.025606 -0.034283 -0.743386 -0.735985 -0.688657 -0.687057 -0.677645 -0.685706 0.209660 0.199457 0.250415 0.244848 0.246053 0.242731 0.001074 0.202441 0.213164 0.225483 0.203446 0.213928 0.211243 0.201321 0.209209 0.233884 0.204712 0.213782 0.211068 0.00000 2.36969921e-03 4.55425480e-01 2.05371225e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0060 1.1576 0.5220 1.2698 -65.3805 -69.5590 -67.7107 -0.0131 0.4614 -1.5456 2.1696 -2.0090 -0.1606 -0.0131 0.4614 -1.5456 0.8482 14.9676 3.1997 0.8119 -1.9477 0.5931 1.1425 9.3379 3.2042 -2.2809 -3131.3146 -429.5525 -234.4793 11.3708 53.8303 6.8708 -4.9901 38.2498 -3.2321 -607.2723 -568.2086 -108.3471 -3.9988 15.2865 1.8023 0 -656.9446546 6.726E-9 2.79E-5 1.6130266,-1.4936183,-0.1194083,-0.0097345,0.3430266,-1.149097 C01 [X(C8H19P1)] 0.0023697 0.4554255 0.2053712 @ -0.000030332 -0.000077271 0.000008498 0.000007335 0.000009402 -0.000008254 -0.000085522 -0.000025720 -0.000026956 -0.000014323 0.000087924 0.000001174 0.000136971 0.000081402 -0.000005473 0.000008557 -0.000007793 -0.000010966 -0.000023594 0.000008417 0.000000518 -0.000022965 0.000044249 0.000047284 0.000023090 0.000023391 -0.000002254 -0.000001925 0.000005534 0.000012242 0.000002766 -0.000006312 -0.000012223 -0.000008844 -0.000023894 0.000000599 0.000019775 -0.000035945 -0.000014462 -0.000010405 -0.000024435 -0.000003032 -0.000032360 -0.000035546 0.000009069 0.000009239 0.000011040 -0.000016825 -0.000004096 0.000010522 -0.000002291 0.000005316 -0.000005995 0.000007581 -0.000019210 -0.000003766 0.000016072 0.000003810 -0.000012084 -0.000009307 0.000000128 0.000001542 -0.000003334 0.000004231 -0.000015295 -0.000001769 -0.000006506 0.000006672 0.000013433 0.000004164 -0.000009822 -0.000000988 0.000007934 -0.000020558 0.000000166 0.000009129 -0.000004305 0.000006168 0.000001233 0.000010216 0.000003042 0.000016402 0.000008430 -0.000007709 127.059361 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)/rA:28PCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s2;s3;s3;s2;s3;s4;s4;s5;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000077622 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H19P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 127.059361 0 1 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)/rA:28PCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s2;s3;s3;s2;s3;s4;s4;s5;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22233.inp" -scrdir="/scratch/" chk=000077622-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 000077622 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 31 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000170 0.000039 0.025921 0.008770 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.325462e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 540.8265059156 136 304 136 41 41 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 28 28 28 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 0 127.059361 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)/rA:28PCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s2;s3;s3;s2;s3;s4;s4;s5;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.916021 0.000000 2.919159 5.688280 0.000000 1.925681 1.548844 4.329758 0.000000 1.925462 4.353808 1.550240 2.904257 0.000000 3.357534 1.547340 6.080846 2.565146 4.988486 0.000000 4.298336 1.548522 6.869188 2.540074 5.417729 2.546612 0.000000 3.363722 6.243081 1.547844 5.068059 2.568071 6.656100 7.543638 0.000000 4.299342 6.860372 1.548969 5.383181 2.538941 7.351148 7.863413 2.546323 0.000000 3.033754 1.110237 5.891559 2.163218 4.614472 2.165802 2.168465 6.176712 7.147677 0.000000 3.045935 5.757831 1.111088 4.506365 2.168162 5.866450 7.002156 2.169807 2.165437 6.061107 0.000000 2.467592 2.185605 4.479858 1.107858 2.946524 3.518982 2.739861 5.151255 5.358224 2.506724 4.903126 0.000000 2.525217 2.196375 4.412474 1.107660 3.049973 2.828930 2.811671 5.434251 5.283119 3.092149 4.453679 1.785692 0.000000 2.509905 4.378114 2.192209 2.852687 1.107446 4.982287 5.232266 3.523006 2.712864 4.877647 2.544203 2.926253 2.598122 0.000000 2.484519 4.599887 2.186690 3.178508 1.107989 5.511093 5.524476 2.784650 2.832382 4.704922 3.087765 2.826146 3.507292 1.788456 0.000000 1.462264 3.378115 3.094884 2.560037 2.522314 3.201212 4.737003 3.827742 4.432815 3.798523 2.688903 3.432051 2.632441 2.728357 3.462071 0.000000 3.732177 2.197546 6.147023 2.812969 5.090739 1.107530 2.840002 6.942234 7.293768 3.095057 5.821916 3.820741 2.624333 4.861967 5.732532 3.235943 0.000000 4.356735 2.198677 7.142955 3.527496 6.052921 1.105794 2.762687 7.629495 8.440128 2.534438 6.924370 4.361690 3.831693 6.072460 6.517465 4.245488 1.788987 0.000000 2.937415 2.209080 5.595985 2.853113 4.718759 1.105811 3.519019 6.023069 6.978164 2.502838 5.292350 3.862775 3.226479 4.887519 5.336047 2.633087 1.790981 1.785460 0.000000 4.659546 2.199922 6.998775 2.816584 5.568717 2.815788 1.107433 7.869547 7.874043 3.098462 7.046122 3.116195 2.634830 5.168896 5.786673 4.840440 2.659154 3.117336 3.852025 0.000000 5.108301 2.201608 7.818521 3.510629 6.405753 2.790295 1.106068 8.400277 8.885974 2.517779 7.907341 3.756187 3.833642 6.281655 6.518019 5.498621 3.197040 2.547400 3.791333 1.788053 0.000000 4.562610 2.206691 6.955457 2.781513 5.434966 3.518332 1.106178 7.587231 7.837522 2.524491 7.254958 2.518204 3.154312 5.270996 5.323833 5.256437 3.855515 3.785654 4.381903 1.789352 1.789526 0.000000 3.786672 6.494397 2.194748 5.299145 2.841325 7.129957 7.694051 1.107537 2.803682 6.329914 3.096476 5.151872 5.759653 3.821308 2.605013 4.558636 7.490380 8.080089 6.591993 8.090709 8.563522 7.580617 0.000000 4.340347 7.249634 2.199914 6.091800 3.530626 7.539555 8.581779 1.105796 2.792599 7.196751 2.512958 6.229140 6.387979 4.368459 3.810932 4.575678 7.779937 8.506013 6.830034 8.872465 9.428038 8.666001 1.789235 0.000000 2.909184 5.730928 2.208081 4.766796 2.820936 6.040354 7.133023 1.105109 3.519444 5.549954 2.536643 4.971175 5.279144 3.856695 3.112768 3.424535 6.447982 6.939863 5.309272 7.556000 7.892016 7.258430 1.786435 1.791749 0.000000 4.646905 7.086088 2.197413 5.589254 2.800664 7.782393 7.993576 2.821948 1.107162 7.287837 3.094462 5.343038 5.591035 3.047917 2.643042 5.079483 7.807061 8.852156 7.483381 8.070886 9.031120 7.814549 2.625820 3.176841 3.837436 0.000000 5.112674 7.800263 2.201989 6.365321 3.510602 8.178007 8.873914 2.779167 1.106142 8.058234 2.522832 6.404702 6.268322 3.744853 3.839328 5.111297 8.113407 9.259420 7.706404 8.885803 9.874950 8.891673 3.128910 2.567811 3.802899 1.788348 0.000000 4.569883 6.852931 2.207926 5.344615 2.790552 7.303142 7.722893 3.518473 1.106123 7.300700 2.513384 5.357883 5.022089 2.502525 3.211765 4.506447 7.088337 8.407994 7.042338 7.580781 8.777113 7.725834 3.832053 3.802553 4.383244 1.789816 1.790116 0.000000 C8H19P 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 0 127.059361 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)/rA:28PCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2;s2;s3;s3;s2;s3;s4;s4;s5;s5;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.2948423 0.4573432 0.4328605 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= 4656 NPrTT= 21981 LenC2= 4338 LenP2D= 14108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.69D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 132 132 132 132 132 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -656.612019953939 -656.698459836893 -0.086439882954 -656.940684944635 -0.242225107742 -656.941358869666 -0.000673925032 -656.944467473590 -0.003108603923 -656.944507657647 -0.000040184058 -656.944510495403 -0.000002837756 -656.944654951997 -0.000144456593 -656.944655191525 -0.000000239528 -656.944655187933 0.000000003592 -656.944655206301 -0.000000018368 -656.944655206667 -0.000000000366 -656.944655206719 -0.000000000052 -656.944655206723 -0.000000000003 -656.944655207 14 6.540266040658e+02 -2.623924495734e+03 7.721267305463e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760152. IVT= 75958 IEndB= 75958 NGot= 402653184 MDV= 359178641 LenX= 359178641 LenY= 359159704 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= 9316 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44692322. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.48D-15 1.15D-09 XBig12= 1.32D+02 5.46D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.48D-15 1.15D-09 XBig12= 8.40D+00 5.04D-01. 84 vectors produced by pass 2 Test12= 4.48D-15 1.15D-09 XBig12= 1.10D-02 1.16D-02. 84 vectors produced by pass 3 Test12= 4.48D-15 1.15D-09 XBig12= 1.80D-06 1.74D-04. 28 vectors produced by pass 4 Test12= 4.48D-15 1.15D-09 XBig12= 4.64D-11 9.10D-07. 3 vectors produced by pass 5 Test12= 4.48D-15 1.15D-09 XBig12= 2.08D-15 5.88D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 367 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.185 -0.069 100.822 0.513 -1.597 93.666 195.802 0.164 170.577 0.755 -5.736 168.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT734.700S 2017-06-17T23:46:29.000+02:00 -76.32092 -9.90355 -9.90207 -9.89383 -9.89351 -9.87972 -9.87928 -9.87750 -9.87497 -6.29963 -4.51691 -4.51631 -4.51026 -0.72758 -0.72096 -0.64364 -0.60904 -0.60778 -0.60172 -0.52259 -0.49387 -0.48588 -0.41073 -0.40473 -0.38467 -0.38134 -0.37381 -0.35824 -0.34858 -0.33330 -0.33150 -0.32578 -0.30655 -0.30209 -0.29613 -0.28533 -0.27848 -0.27627 -0.27341 -0.25552 -0.19428 0.02189 0.02946 0.07222 0.09681 0.10835 0.11248 0.11789 0.12249 0.12627 0.12918 0.14367 0.14913 0.15625 0.16035 0.16487 0.17247 0.17753 0.18267 0.19026 0.19459 0.19899 0.20331 0.20736 0.21644 0.22791 0.23080 0.24215 0.26814 0.27861 0.28165 0.28866 0.30060 0.30823 0.31332 0.32935 0.33262 0.33788 0.34902 0.35795 0.36498 0.38199 0.40081 0.41265 0.42369 0.44177 0.46428 0.47085 0.47754 0.49266 0.50499 0.52556 0.53860 0.59959 0.70222 0.76102 0.80587 0.84022 0.90360 0.93968 0.95217 0.95991 0.97399 0.97576 1.00253 1.03554 1.04659 1.05296 1.05904 1.06240 1.08854 1.11539 1.12725 1.13342 1.13624 1.16542 1.18014 1.23015 1.23794 1.25057 1.28675 1.33639 1.40916 4.72159 4.73426 4.87356 6.45143 22.49475 22.51260 22.62617 22.63580 22.63789 22.64194 22.67060 22.67408 166.84406 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 P C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.340416 -0.025630 -0.034283 -0.743365 -0.736045 -0.688699 -0.687005 -0.677574 -0.685735 0.209667 0.199460 0.250417 0.244839 0.246064 0.242748 0.001082 0.202449 0.213172 0.225494 0.203431 0.213914 0.211235 0.201302 0.209196 0.233867 0.204718 0.213790 0.211075 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 P C C C C C C C C 0.341498 0.184037 0.165177 -0.248109 -0.247233 -0.047584 -0.058425 -0.033209 -0.056151 0.00000 -5.47694640e-03 4.57906282e-01 1.99767227e-01 1.46185386e+02 -6.86050431e-02 1.00822211e+02 5.13233370e-01 -1.59744303e+00 9.36661524e+01 -11.1712 -0.0016 -0.0014 0.0016 6.9820 15.5810 33.2557 37.7468 70.8631 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.7860 37.4442 70.8100 96.5581 111.3496 194.1054 197.5846 205.2552 209.2410 240.8872 246.0869 312.3991 338.5197 387.3161 393.4456 417.9113 418.5052 674.4424 675.8551 725.6917 755.6808 807.3439 820.1420 892.2366 903.2502 917.0538 918.3705 954.8524 955.2181 957.7920 960.7893 1069.1768 1087.9352 1107.6246 1124.6079 1175.8388 1178.7840 1211.9922 1219.7890 1230.5001 1251.9649 1315.8877 1323.1997 1329.5846 1333.9787 1374.9179 1376.1365 1391.4711 1393.4915 1433.7042 1438.8385 1465.6787 1466.1004 1468.9196 1470.0337 1479.8627 1480.0559 1485.6337 1486.7786 2167.6679 2960.8185 2965.4251 2965.9214 2968.5894 2969.6305 2969.9700 2977.7251 2979.1974 3044.5601 3045.4173 3058.8382 3059.5783 3066.9359 3067.7392 3067.8381 3068.8162 3071.6666 3075.3995 2.6946 3.3758 3.5659 2.5317 2.2384 2.5392 2.1497 1.0712 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