Gaussian 09 GINC-KIMIK2102 CBGUSER 000005192 EM64L-G09RevD.01 14-Apr-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 184.10459999999995 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:32OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s3s11;s2s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2565.inp" -scrdir="/scratch/" chk=000005192.chk nprocshared=8 mem=21GB #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 000005192 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 31 14 32 13 14 6 7 15 16 8 17 18 9 19 20 10 21 22 11 23 24 12 25 26 13 27 28 14 29 30 1.3555 0.981 1.359 0.9811 1.2227 1.2231 1.5329 1.5306 1.0967 1.0969 1.5325 1.0975 1.0973 1.5334 1.0967 1.0971 1.5323 1.0969 1.0969 1.5267 1.0976 1.0979 1.5296 1.0969 1.0972 1.5055 1.0954 1.0957 1.513 1.0956 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 13 14 6 6 6 7 7 15 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 1 1 3 2 2 4 1 2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 31 32 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 11 11 4 12 12 111.9308 111.8618 113.2651 109.2086 108.8164 109.3719 109.1722 106.8017 115.662 108.5154 108.7205 108.4309 108.77 106.3505 113.3704 109.4114 109.0424 109.2007 108.8149 106.789 113.3727 109.1903 108.7399 109.1107 109.4276 106.7891 114.8071 108.8985 108.653 109.2347 108.8643 106.0204 112.3582 109.6132 109.2677 109.6395 109.3013 106.4868 112.6995 109.5471 109.3821 108.2738 108.0152 108.8417 113.1289 109.6435 109.3923 108.038 107.714 108.8231 124.0237 111.2648 124.7112 123.015 111.3818 125.5945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 31 31 32 32 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 27 27 28 28 10 10 29 29 30 30 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 11 4 12 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 1 3 1 3 1 3 2 4 2 4 2 4 0.0696 179.8842 -0.3854 -179.3641 -177.7745 -55.7146 59.5597 60.0755 -177.8646 -62.5903 -56.1627 65.8972 -178.8285 176.8017 -61.0483 55.4141 -61.1393 61.0106 177.4731 55.3897 177.5396 -65.998 177.5304 55.6558 -60.5147 55.4255 -66.4491 177.3804 -59.8301 178.2953 62.1248 -176.483 60.7078 -54.3443 61.25 -61.5593 -176.6113 -54.9678 -177.7771 67.1709 176.2262 -61.6077 54.7334 -61.8547 60.3114 176.6525 54.6556 176.8217 -66.8372 177.4454 -61.945 57.2775 -59.9262 60.6834 179.9059 55.4212 176.0308 -64.7467 -176.7398 62.5978 -56.6662 61.109 -59.5534 -178.8174 -55.2662 -175.9286 64.8074 -177.8806 1.9325 60.783 -119.4039 -56.9291 122.884 176.2804 -2.6665 -62.1496 118.9035 55.2524 -123.6945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 5820 LenP2D= 18958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.40D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00319 0.00329 0.00336 0.00354 0.00360 0.00392 0.00490 0.00667 0.02225 0.02276 0.03446 0.03458 0.03475 0.03493 0.03524 0.03564 0.03630 0.03691 0.04510 0.04618 0.04771 0.04801 0.04803 0.04813 0.04814 0.04828 0.05108 0.05264 0.08251 0.08279 0.08366 0.08372 0.08424 0.08431 0.09359 0.09667 0.12155 0.12166 0.12233 0.12237 0.12269 0.12276 0.13298 0.13333 0.14850 0.16052 0.21471 0.21603 0.21873 0.21891 0.21900 0.21905 0.22035 0.22204 0.22417 0.24997 0.25178 0.26356 0.29128 0.29159 0.29177 0.29265 0.29443 0.29554 0.29865 0.31514 0.31847 0.33849 0.33944 0.33956 0.33977 0.33984 0.34008 0.34023 0.34024 0.34027 0.34036 0.34049 0.34085 0.34143 0.34165 0.34210 0.34326 0.40505 0.51068 0.51268 0.53451 0.81600 0.94156 RFO step: Lambda=-5.38307809D-08. 1 2 0.00089836 0.00000095 0.00000072 0.00000028 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.65870 1.88205 2.65873 1.88207 2.36246 2.36244 2.91973 2.91978 2.09750 2.09758 2.91985 2.09752 2.09756 2.91836 2.09826 2.09821 2.91833 2.09828 2.09819 2.91065 2.09167 2.09187 2.91063 2.09161 2.09193 2.86422 2.09407 2.09355 2.86427 2.09425 2.09337 1.90245 1.90250 1.97581 1.90803 1.90797 1.90697 1.90696 1.85416 1.97581 1.90802 1.90804 1.90688 1.90700 1.85415 1.96979 1.90562 1.90556 1.91224 1.91224 1.85483 1.96984 1.90551 1.90553 1.91219 1.91237 1.85484 1.95719 1.91800 1.91741 1.90929 1.90938 1.84944 1.95719 1.91821 1.91724 1.90922 1.90941 1.84944 1.97746 1.93825 1.93961 1.88020 1.88169 1.84013 1.97751 1.93766 1.94025 1.87961 1.88217 1.84012 2.12287 1.93634 2.22398 2.12283 1.93635 2.22400 0.00103 -3.13971 -0.00201 3.13822 -3.14129 -1.01125 1.01168 1.01173 -3.14141 -1.11848 -1.01118 1.11887 -3.14139 3.14090 -1.01118 1.00985 -1.01153 1.11958 3.14061 1.01022 3.14133 -1.12083 -3.14030 1.01189 -1.00907 1.01220 -1.11879 -3.13976 -1.00951 -3.14050 1.12172 3.14112 1.01353 -1.01477 1.01374 -1.11385 3.14104 -1.01477 3.14082 1.11252 -3.14092 -1.01326 1.01506 -1.01369 1.11397 -3.14089 1.01489 -3.14065 -1.11232 -3.13882 -1.01997 1.02258 -1.00625 1.11259 -3.12804 1.01250 3.13134 -1.10929 3.13425 1.01657 -1.02600 1.00147 -1.11621 3.12440 -1.01726 -3.13494 1.10567 -3.12805 0.01446 1.00400 -2.13667 -0.97410 2.16842 3.11752 -0.02554 -1.01567 2.12445 0.96236 -2.18070 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00007 -0.00001 0.00000 0.00005 -0.00001 0.00001 0.00002 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 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00006 0.00001 0.00004 0.00001 -0.00004 -0.00004 0.00004 0.00004 0.00001 0.00001 0.00002 0.00002 0.00002 0.00006 0.00001 0.00001 0.00005 0.00001 0.00002 0.00005 0.00002 0.00002 0.00006 0.00001 0.00001 0.00013 -0.00003 0.00000 0.00017 -0.00003 0.00000 0.00017 0.00021 0.00003 -0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00006 -0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00006 0.00001 -0.00001 -0.00009 0.00005 -0.00001 0.00005 0.00001 -0.00005 0.00004 -0.00002 -0.00003 0.00006 0.00003 -0.00010 0.00025 -0.00014 0.00000 0.00005 0.00001 0.00003 0.00008 0.00004 0.00006 0.00011 0.00007 -0.00006 -0.00010 -0.00013 -0.00010 -0.00014 -0.00017 -0.00012 -0.00015 -0.00018 -0.00013 -0.00012 -0.00012 -0.00015 -0.00015 -0.00015 -0.00013 -0.00012 -0.00012 0.00005 0.00008 0.00012 0.00009 0.00012 0.00016 0.00012 0.00014 0.00018 -0.00038 -0.00041 -0.00040 -0.00038 -0.00041 -0.00040 -0.00040 -0.00043 -0.00042 0.00017 0.00016 0.00021 0.00015 0.00014 0.00019 0.00012 0.00011 0.00016 0.00009 0.00002 0.00002 0.00012 0.00005 0.00005 0.00012 0.00005 0.00005 -0.00036 -0.00050 -0.00035 -0.00048 -0.00041 -0.00055 0.00080 0.00039 0.00083 0.00042 0.00091 0.00050 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00001 -0.00004 0.00002 0.00003 -0.00003 0.00004 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00003 -0.00001 0.00003 0.00003 -0.00001 0.00014 -0.00002 0.00001 0.00005 -0.00004 0.00003 0.00006 -0.00006 -0.00005 0.00005 0.00002 -0.00002 0.00000 0.00001 -0.00005 0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00005 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00007 0.00004 0.00004 -0.00003 0.00001 0.00001 -0.00007 -0.00002 0.00005 0.00003 -0.00001 0.00003 -0.00008 -0.00006 0.00006 0.00001 0.00004 0.00003 -0.00007 0.00011 0.00003 0.00001 -0.00013 0.00006 -0.00015 0.00017 0.00000 0.00003 -0.00014 0.00011 0.00008 -0.00011 0.00003 0.00018 -0.00017 -0.00001 -0.00010 -0.00018 0.00012 0.00028 0.00003 0.00000 0.00003 0.00005 0.00003 0.00005 0.00000 -0.00002 0.00000 -0.00010 -0.00010 -0.00008 -0.00009 -0.00009 -0.00007 -0.00008 -0.00009 -0.00007 -0.00050 -0.00044 -0.00050 -0.00049 -0.00044 -0.00050 -0.00052 -0.00046 -0.00052 0.00016 0.00018 0.00013 0.00017 0.00020 0.00014 0.00013 0.00015 0.00010 -0.00025 -0.00033 -0.00029 -0.00026 -0.00035 -0.00031 -0.00026 -0.00035 -0.00031 -0.00003 0.00000 0.00017 -0.00008 -0.00005 0.00012 -0.00004 0.00000 0.00016 0.00055 0.00050 0.00026 0.00067 0.00062 0.00038 0.00060 0.00055 0.00031 -0.00136 -0.00145 -0.00146 -0.00155 -0.00146 -0.00156 0.00203 0.00221 0.00216 0.00234 0.00223 0.00241 0.00005 0.00001 0.00001 -0.00001 -0.00004 -0.00003 0.00003 0.00003 0.00004 0.00002 -0.00001 0.00004 0.00005 0.00003 0.00004 0.00002 0.00004 0.00003 0.00004 0.00006 0.00005 0.00000 0.00009 0.00004 0.00000 0.00027 -0.00005 0.00001 0.00022 -0.00007 0.00003 0.00023 0.00015 -0.00002 0.00002 0.00003 -0.00004 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00002 0.00000 0.00004 0.00000 -0.00007 0.00005 0.00006 -0.00003 0.00001 0.00000 -0.00004 -0.00004 0.00005 0.00000 0.00002 0.00001 -0.00008 -0.00007 0.00007 -0.00001 0.00006 0.00004 -0.00008 0.00010 0.00001 0.00001 -0.00014 0.00012 -0.00014 0.00016 -0.00009 0.00008 -0.00014 0.00016 0.00009 -0.00016 0.00008 0.00016 -0.00020 0.00004 -0.00007 -0.00028 0.00036 0.00015 0.00002 0.00005 0.00004 0.00008 0.00011 0.00010 0.00006 0.00008 0.00007 -0.00016 -0.00021 -0.00021 -0.00019 -0.00023 -0.00024 -0.00020 -0.00024 -0.00025 -0.00062 -0.00057 -0.00062 -0.00065 -0.00059 -0.00064 -0.00065 -0.00059 -0.00064 0.00021 0.00026 0.00024 0.00027 0.00032 0.00030 0.00024 0.00030 0.00028 -0.00063 -0.00074 -0.00070 -0.00064 -0.00075 -0.00071 -0.00066 -0.00077 -0.00073 0.00014 0.00017 0.00038 0.00006 0.00009 0.00030 0.00008 0.00011 0.00032 0.00064 0.00052 0.00028 0.00079 0.00067 0.00043 0.00072 0.00059 0.00036 -0.00173 -0.00195 -0.00181 -0.00204 -0.00188 -0.00211 0.00283 0.00260 0.00300 0.00276 0.00315 0.00291 2.65875 1.88206 2.65873 1.88205 2.36241 2.36241 2.91976 2.91981 2.09755 2.09761 2.91984 2.09755 2.09762 2.91839 2.09830 2.09824 2.91836 2.09831 2.09823 2.91071 2.09171 2.09187 2.91072 2.09165 2.09193 2.86449 2.09402 2.09356 2.86450 2.09419 2.09339 1.90269 1.90265 1.97579 1.90804 1.90800 1.90692 1.90698 1.85416 1.97582 1.90802 1.90802 1.90689 1.90699 1.85415 1.96976 1.90559 1.90558 1.91224 1.91228 1.85483 1.96977 1.90556 1.90559 1.91215 1.91238 1.85484 1.95715 1.91797 1.91746 1.90929 1.90940 1.84945 1.95711 1.91814 1.91731 1.90922 1.90946 1.84948 1.97738 1.93835 1.93961 1.88021 1.88154 1.84025 1.97737 1.93782 1.94015 1.87969 1.88203 1.84027 2.12295 1.93618 2.22405 2.12299 1.93615 2.22404 0.00096 -3.13999 -0.00165 3.13836 -3.14127 -1.01119 1.01172 1.01181 -3.14130 -1.11839 -1.01112 1.11895 -3.14132 3.14074 -1.01139 1.00964 -1.01171 1.11935 3.14037 1.01002 3.14109 -1.12107 -3.14093 1.01133 -1.00969 1.01155 -1.11938 -3.14040 -1.01016 -3.14109 1.12108 3.14133 1.01379 -1.01453 1.01401 -1.11353 3.14134 -1.01453 3.14112 1.11280 -3.14154 -1.01400 1.01437 -1.01433 1.11321 3.14158 1.01423 -3.14142 -1.11305 -3.13868 -1.01981 1.02296 -1.00619 1.11268 -3.12773 1.01258 3.13145 -1.10897 3.13489 1.01709 -1.02572 1.00226 -1.11554 3.12484 -1.01654 -3.13435 1.10603 -3.12978 0.01251 1.00219 -2.13871 -0.97598 2.16631 3.12034 -0.02295 -1.01268 2.12722 0.96550 -2.17779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000010 0.004978 0.000898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.831154e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 31 14 32 13 14 6 7 15 16 8 17 18 9 19 20 10 21 22 11 23 24 12 25 26 13 27 28 14 29 30 1.4069 0.9959 1.4069 0.9959 1.2502 1.2502 1.5451 1.5451 1.11 1.11 1.5451 1.11 1.11 1.5443 1.1104 1.1103 1.5443 1.1104 1.1103 1.5402 1.1069 1.107 1.5402 1.1068 1.107 1.5157 1.1081 1.1079 1.5157 1.1082 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A56 13 14 6 6 6 7 7 15 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 1 1 3 2 2 4 1 2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 31 32 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 11 11 4 12 12 109.0025 109.0053 113.2056 109.3218 109.3187 109.2612 109.2606 106.2355 113.2053 109.3214 109.3225 109.2563 109.2629 106.2349 112.8607 109.184 109.1804 109.5634 109.563 106.2742 112.8633 109.1778 109.1789 109.5603 109.5705 106.2748 112.1387 109.8936 109.8594 109.3942 109.3997 105.965 112.1385 109.9053 109.8499 109.3905 109.401 105.9654 113.3001 111.0534 111.1313 107.7275 107.8126 105.4318 113.3031 111.0198 111.168 107.6938 107.8403 105.431 121.6312 110.9442 127.4246 121.6292 110.9449 127.4259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 D75 D76 D77 D78 31 31 32 32 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 27 27 28 28 10 10 29 29 30 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 13 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 3 11 4 12 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 1 3 1 3 1 3 2 4 2 4 2 0.0588 -179.8919 -0.1152 179.8065 -179.9828 -57.9401 57.9652 57.9678 -179.9896 -64.0843 -57.9363 64.1063 -179.9884 179.9605 -57.9363 57.8603 -57.9562 64.1471 179.9436 57.8816 179.9849 -64.2186 -179.9262 57.9773 -57.8157 57.9948 -64.1018 -179.8947 -57.8408 -179.9374 64.2697 179.9729 58.0708 -58.142 58.0832 -63.819 179.9683 -58.1422 179.9556 63.7429 -179.9612 -58.0557 58.1588 -58.08 63.8256 180.0401 58.1487 -179.9458 -63.7313 -179.8409 -58.4401 58.5897 -57.6539 63.7468 -179.2234 58.0118 179.4125 -63.5577 179.5792 58.2451 -58.7857 57.3801 -63.954 179.0152 -58.2847 -179.6189 63.3504 -179.2241 0.8287 57.525 -122.4223 -55.8117 124.241 178.6205 -1.4635 -58.1939 121.7222 55.139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:32OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s3s11;s2s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.714819 0.000000 2.277525 12.663231 0.000000 12.682929 2.270269 11.977274 0.000000 6.249562 7.507469 5.229024 6.768063 0.000000 7.490573 6.249593 6.693893 5.294691 1.532940 0.000000 4.939006 8.800111 4.347607 7.792315 1.530592 2.558540 0.000000 8.821186 4.914771 7.774080 4.375397 2.594833 1.532495 3.951405 0.000000 3.718084 10.066288 2.820200 9.221280 2.560509 3.931258 1.533442 5.153321 0.000000 10.041753 3.733715 9.174541 2.856166 3.954099 2.561196 5.117437 1.532322 6.465879 0.000000 2.363127 11.369071 2.420343 10.337280 3.939034 5.133911 2.578103 6.489799 1.526669 7.689106 0.000000 11.351358 2.373866 10.298032 2.437131 5.138356 3.919324 6.452513 2.543753 7.696454 1.529556 9.012112 0.000000 1.355518 12.584882 1.222689 11.689080 5.082122 6.423616 3.911206 7.671347 2.524142 8.968280 1.505537 10.213238 0.000000 12.580780 1.358952 11.665219 1.223136 6.454319 5.097097 7.654653 3.899754 8.990498 2.539069 10.227831 1.513024 11.499704 0.000000 6.475699 7.600356 5.236141 7.079328 1.096721 2.158464 2.158497 2.844965 2.812334 4.274473 4.253522 5.282167 5.244393 6.652642 0.000000 6.360512 7.613846 5.136109 7.047791 1.096899 2.153549 2.156068 2.809516 2.764715 4.224127 4.184496 5.255980 5.144109 6.636201 1.761096 0.000000 7.504883 6.446694 6.926632 5.242172 2.150112 1.097515 2.755347 2.148629 4.174769 2.754531 5.195909 4.199808 6.540303 5.214420 3.055766 2.504981 0.000000 7.637562 6.388795 7.022149 5.255608 2.152640 1.097345 2.788394 2.152889 4.230765 2.794007 5.286218 4.188746 6.648802 5.197351 2.491201 3.054279 1.756925 0.000000 5.124873 8.930047 4.802774 7.799946 2.158977 2.809932 1.096687 4.255720 2.158778 5.268497 2.834938 6.648615 4.235468 7.753637 2.491075 3.061211 3.106972 2.592155 0.000000 5.032518 8.895093 4.763275 7.710005 2.154513 2.760579 1.097050 4.197159 2.154081 5.176728 2.781430 6.584826 4.172657 7.687604 3.059822 2.516276 2.502358 3.083392 1.761045 0.000000 8.889720 5.093697 7.699404 4.816594 2.811592 2.157960 4.227107 1.096884 5.248100 2.156785 6.632523 2.794481 7.701540 4.213730 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5.369051 6.838418 0.000000 7.547699 6.318857 6.838244 5.369300 1.545054 0.000000 4.967853 8.880986 4.445874 7.904585 1.545083 2.579877 0.000000 8.881007 4.967840 7.904346 4.445966 2.579901 1.545116 3.962213 0.000000 3.788199 10.121797 2.915388 9.327291 2.574143 3.958126 1.544331 5.154039 0.000000 10.121853 3.788159 9.327116 2.915610 3.958154 2.574194 5.154066 1.544312 6.496094 0.000000 2.408577 11.431053 2.482585 10.440561 3.943426 5.139192 2.559319 6.485984 1.540247 7.713372 0.000000 11.431062 2.408622 10.440273 2.482620 5.139187 3.943457 6.485974 2.559290 7.713316 1.540237 9.029773 0.000000 1.406925 12.674231 1.250158 11.821636 5.126581 6.467275 3.921054 7.706428 2.552737 9.027598 1.515679 10.265711 0.000000 12.674329 1.406937 11.821459 1.250151 6.467332 5.126680 7.706501 3.921070 9.027623 2.552798 10.265810 1.515708 11.568469 0.000000 6.507347 7.624650 5.330353 7.128305 1.109951 2.180375 2.179615 2.809272 2.801207 4.247867 4.233126 5.257533 5.249403 6.645360 0.000000 6.503378 7.629796 5.336656 7.118438 1.109994 2.180366 2.179639 2.808993 2.800628 4.248435 4.233032 5.257512 5.250329 6.643071 1.775669 0.000000 7.625442 6.508510 7.125573 5.327302 2.180375 1.109958 2.809035 2.179586 4.247888 2.801504 5.257414 4.233233 6.644477 5.248646 3.095945 2.536190 0.000000 7.629088 6.502191 7.121017 5.340284 2.180409 1.109983 2.809260 2.179691 4.248457 2.800407 5.257748 4.232970 6.643968 5.251287 2.536096 3.095987 1.775659 0.000000 5.091330 9.011127 4.869921 7.883753 2.178911 2.807005 1.110351 4.248638 2.183163 5.269384 2.790099 6.664680 4.206563 7.788730 2.533763 3.094537 3.131291 2.578859 0.000000 5.086901 9.014893 4.877741 7.874001 2.178846 2.806343 1.110327 4.247995 2.183140 5.269158 2.790551 6.664110 4.208497 7.786094 3.094451 2.534197 2.577915 3.130626 1.776704 0.000000 9.011943 5.092620 7.881398 4.865818 2.807257 2.178866 4.248566 1.110360 5.269586 2.183113 6.664681 2.790000 7.788106 4.205155 3.132106 2.578811 2.533325 3.094525 4.782038 4.438866 0.000000 9.013941 5.085741 7.875614 4.881963 2.805989 2.178848 4.247910 1.110315 5.268718 2.183213 6.663935 2.790687 7.786360 4.209998 2.577773 3.129662 3.094412 2.534576 4.439332 4.780867 1.776710 0.000000 4.089320 10.186608 2.837154 9.549127 2.810591 4.253855 2.184812 5.279974 1.106862 6.683931 2.174797 7.799995 2.785558 9.163339 2.581262 3.129756 4.788544 4.449600 2.544367 3.100397 5.455779 5.159021 0.000000 4.083561 10.190006 2.850981 9.540944 2.810658 4.253282 2.184454 5.279553 1.106970 6.683690 2.174948 7.799595 2.788444 9.161088 3.131245 2.580636 4.447943 4.788573 3.100210 2.543387 5.159444 5.454448 1.767638 0.000000 10.187524 4.090780 9.547473 2.830302 4.254182 2.810700 5.280087 2.184925 6.684287 1.106833 7.800215 2.174719 9.163048 2.783450 4.788783 4.450188 2.581663 3.129259 5.455239 5.159565 2.544513 3.100523 7.043125 6.817674 0.000000 10.189321 4.081898 9.542441 2.858394 4.253085 2.810707 5.279592 2.184339 6.683450 1.107002 7.799615 2.174980 9.161477 2.790652 4.447383 4.788364 3.131866 2.580389 5.159245 5.455313 3.100118 2.543274 6.816718 7.042145 1.767645 0.000000 2.627178 11.560077 3.170240 10.451593 4.257636 5.283450 2.814103 6.691795 2.196956 7.818033 1.108134 9.186403 2.132621 10.355055 4.452392 4.791105 5.460405 5.166064 2.587224 3.135059 7.042024 6.815416 2.553708 3.104329 7.945372 7.746435 0.000000 2.615201 11.565859 3.179826 10.447315 4.259894 5.285825 2.816362 6.694045 2.197734 7.820746 1.107859 9.188791 2.133533 10.356014 4.793107 4.454581 5.168230 5.462990 3.136889 2.590330 6.817951 7.043394 3.104607 2.553598 7.749853 7.948064 1.763135 0.000000 11.558602 2.631947 10.447170 3.166501 5.281357 4.256051 6.689835 2.812074 7.815867 2.196595 9.184361 1.108231 10.352270 2.132276 5.458194 5.163656 4.451404 4.789645 7.040191 6.813790 2.584877 3.132457 7.943004 7.744267 2.554557 3.104165 9.468992 9.305900 0.000000 11.567352 2.610519 10.451089 3.183447 5.287938 4.261579 6.696003 2.818394 7.822802 2.198115 9.190824 1.107761 10.358573 2.133848 5.170551 5.465113 4.794642 4.455663 6.819772 7.045407 3.139566 2.592785 7.751781 7.950190 3.104754 2.552747 9.309543 9.477489 1.763127 0.000000 0.995939 14.629855 2.390014 13.711728 7.085173 8.385499 5.813304 9.663235 4.515483 10.955979 3.274591 12.221621 1.970743 13.503882 7.201179 7.198627 8.500393 8.502797 5.981932 5.979587 9.745515 9.746368 4.689153 4.686070 11.051795 11.052507 3.539852 3.532525 12.312107 12.320311 0.000000 14.629941 0.995946 13.711537 2.390034 8.385559 7.085262 9.663296 5.813336 10.955996 4.515522 12.221705 3.274659 13.503870 1.970792 8.500295 8.502902 7.201654 7.198309 9.745294 9.746913 5.982156 5.979537 11.051376 11.052818 4.689348 4.685880 12.314199 12.318406 3.542798 3.529660 15.448224 0.000000 3.7888766 0.1111384 0.1085583 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= 161 161 161 161 161 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 5781 LenP2D= 18852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.41D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 160 160 161 161 161 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -691.469561090096 -691.614715311571 -0.145154221475 -691.729390166202 -0.114674854630 -690.930705132268 0.798685033934 -691.837661324275 -0.906956192007 -691.901458214288 -0.063796890013 -691.911197598889 -0.009739384601 -691.911443908320 -0.000246309431 -691.911455077860 -0.000011169540 -691.911690442538 -0.000235364678 -691.911690068643 0.000000373896 -691.911690573053 -0.000000504410 -691.911690573045 0.000000000008 -691.911690583322 -0.000000010277 -691.911690583599 -0.000000000277 -691.911690583582 0.000000000017 -691.911690584 16 6.893959711626e+02 -3.259344824920e+03 1.057404380516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200210. IVT= 114006 IEndB= 114006 NGot= 2818572288 MDV= 2697144607 LenX= 2697144607 LenY= 2697113190 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.85327225e-02 -7.98326679e-04 -3.58206525e-02 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018073776 0.026574742 0.001024253 -0.015223129 -0.027719772 -0.001073125 0.009721296 -0.045017164 0.001653366 -0.006622957 0.044332683 0.001856960 -0.002937830 -0.001413807 0.000140875 -0.000374793 0.003672004 0.000739709 0.004650720 0.002231265 0.000477874 0.002054646 -0.001348724 -0.000230073 -0.003568520 -0.007814321 0.000120659 0.001377470 0.002090808 -0.001092244 -0.007683304 -0.000109059 -0.000173718 0.001794170 0.005076537 -0.000190401 -0.028681285 0.017507253 -0.003061128 0.026934010 -0.018767564 -0.000957907 0.000693090 -0.006181239 -0.005815469 0.001136209 -0.005684167 0.006264938 0.000080466 0.006228167 0.005826140 -0.000860582 0.005539782 -0.006303361 -0.001220157 0.005842170 -0.006558890 -0.001441962 0.006441791 0.005955910 0.001036854 -0.006080992 0.006312250 -0.000557963 -0.006303680 -0.006123288 0.001223957 -0.004975283 -0.004014594 0.000655583 -0.004660460 0.004328694 -0.000356463 0.004630159 0.004418893 -0.000872332 0.004860753 -0.004219324 0.001847499 0.008281704 -0.003405410 0.001293679 0.008524983 0.002674769 -0.001209804 -0.008066733 0.003199060 -0.001320938 -0.007895905 -0.002747713 0.009995672 -0.006959372 0.000961126 -0.009637079 0.007163442 0.000011167 0.045017164 0.010202012 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.921464984070 -691.921497408179 -0.000032424108 -691.921494674160 0.000002734019 -691.921497986506 -0.000003312347 -691.921498030456 -0.000000043950 -691.921498056415 -0.000000025959 -691.921498056717 -0.000000000302 -691.921498056739 -0.000000000022 -691.921498057 8 6.885718019906e+02 -3.239554470808e+03 1.048020193167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200210. IVT= 114006 IEndB= 114006 NGot= 2818572288 MDV= 2697144607 LenX= 2697144607 LenY= 2697113190 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 -18.810356 -18.810352 -18.768779 -18.768777 -10.039297 -10.039295 -9.918652 -9.918650 -9.898201 -9.898196 -9.894998 -9.894996 -9.891824 -9.891740 -1.016438 -1.016433 -0.936629 -0.936624 -0.743016 -0.733310 -0.705993 -0.669158 -0.625573 -0.583142 -0.548013 -0.522404 -0.519238 -0.515435 -0.446194 -0.442978 -0.441677 -0.437647 -0.416670 -0.412002 -0.411227 -0.392142 -0.378034 -0.367403 -0.364157 -0.344830 -0.342735 -0.342574 -0.327990 -0.322834 -0.320039 -0.300586 -0.297585 -0.286220 -0.285071 -0.279531 -0.276203 -0.276136 -0.273692 -0.234539 -0.234268 -0.051949 -0.051940 0.037266 0.037912 0.075627 0.079982 0.082588 0.097852 0.111208 0.120504 0.132858 0.134726 0.137943 0.146532 0.149955 0.152322 0.160182 0.166352 0.174270 0.176232 0.188358 0.190589 0.192430 0.204922 0.207480 0.208920 0.211472 0.231773 0.234379 0.235606 0.242557 0.250694 0.273575 0.275762 0.276264 0.278299 0.298770 0.301193 0.316693 0.320818 0.322523 0.354709 0.358501 0.361763 0.366750 0.384414 0.387463 0.393551 0.424951 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5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13238 0.85936 0.95497 0.89072 0.98944 1.18435 1.26729 0.20493 0.41528 0.51898 1.13238 0.85936 0.95497 0.89072 0.98944 1.18435 1.26729 0.20494 0.41529 0.51899 1.13255 0.85916 0.97812 0.85286 1.30504 1.05660 1.01234 0.44659 0.21386 0.37399 1.13255 0.85916 0.97812 0.85285 1.30502 1.05661 1.01235 0.44659 0.21385 0.37402 1.17430 0.81422 0.72332 0.62081 0.85772 0.87809 0.91687 0.04766 0.14004 0.20985 1.17430 0.81422 0.72332 0.62082 0.85771 0.87809 0.91686 0.04766 0.14004 0.20988 1.17430 0.81422 0.72285 0.62266 0.85887 0.87909 0.91535 0.04524 0.13957 0.19657 1.17430 0.81422 0.72285 0.62266 0.85886 0.87909 0.91535 0.04524 0.13958 0.19656 1.17428 0.81426 0.72319 0.61986 0.84585 0.88315 0.93229 0.04748 0.10973 0.22583 1.17428 0.81426 0.72319 0.61986 0.84585 0.88316 0.93228 0.04748 0.10975 0.22580 1.17424 0.81419 0.72690 0.63577 0.85121 0.90293 0.93472 0.06750 0.15114 0.22934 1.17424 0.81419 0.72690 0.63578 0.85120 0.90293 0.93472 0.06749 0.15113 0.22934 1.17473 0.81392 0.81086 0.24935 0.86510 0.84399 0.69831 0.10562 0.07610 0.19087 1.17473 0.81392 0.81087 0.24938 0.86510 0.84400 0.69828 0.10562 0.07607 0.19087 0.51355 0.29025 0.51353 0.29037 0.51354 0.29022 0.51354 0.29038 0.51359 0.29421 0.51361 0.29406 0.51359 0.29426 0.51361 0.29401 0.51220 0.26951 0.51225 0.27021 0.51217 0.26922 0.51228 0.27049 0.50581 0.24173 0.50594 0.24143 0.50576 0.24186 0.50599 0.24131 0.47353 0.15112 0.47352 0.15113 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 O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.417720 -0.417741 -0.231114 -0.231117 -0.382870 -0.382904 -0.368725 -0.368717 -0.375911 -0.375911 -0.487938 -0.487920 0.171155 0.171165 0.196204 0.196102 0.196231 0.196085 0.192200 0.192333 0.192157 0.192378 0.218291 0.217545 0.218615 0.217227 0.252469 0.252638 0.252380 0.252709 0.375352 0.375352 0.00000 1.34604347e-04 -2.79895421e-05 -5.58544122e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 -0.0001 -0.0142 0.0142 -82.0321 -96.6562 -82.7640 14.8347 -0.0951 0.0429 5.1186 -9.5054 4.3868 14.8347 -0.0951 0.0429 -0.4338 1.2371 5.6114 -0.2965 0.3865 1.4256 -0.1476 0.3498 2.1228 0.1887 -8266.2922 -418.3201 -131.5767 288.1313 8.7745 9.6259 2.0777 7.7716 0.8139 -2324.3140 -1772.3808 -80.0921 1.8357 3.2872 -9.7150 0 -691.9214981 9.533E-9 2.052E-5 3.8055866,-7.0670288,3.2614422,11.0292335,-0.0706907,0.0319156 C01 [X(C10H18O4)] 0.0001346 -0.000028 -0.0055854 @ -0.000025260 -0.000008114 -0.000010821 0.000029586 0.000003410 0.000022615 0.000000729 -0.000020024 0.000005439 0.000005711 0.000029564 0.000000862 -0.000009944 0.000002175 0.000005932 -0.000010104 -0.000002050 0.000008497 0.000013836 0.000004452 0.000006995 0.000015138 -0.000003066 -0.000001772 -0.000004918 -0.000022949 0.000012408 -0.000000297 0.000032001 -0.000019672 -0.000071748 0.000067225 -0.000016217 0.000044362 -0.000075181 0.000041883 0.000063352 -0.000017018 0.000000941 -0.000065404 0.000009361 -0.000029322 0.000004141 -0.000003802 -0.000017084 0.000001672 -0.000010817 -0.000000013 -0.000002719 0.000003820 0.000011630 0.000002386 0.000010432 -0.000008799 -0.000003134 0.000011440 -0.000006622 -0.000002442 0.000002433 0.000009775 -0.000001510 -0.000012025 0.000002196 -0.000004090 -0.000005100 -0.000013529 -0.000000035 0.000000099 -0.000016739 0.000004320 -0.000004503 -0.000005890 0.000002425 -0.000005239 0.000020102 -0.000002915 0.000009192 0.000008594 0.000010959 0.000008575 0.000017434 0.000007845 -0.000010721 0.000017109 -0.000011110 -0.000006880 -0.000021346 -0.000000140 0.000012072 -0.000023880 0.000014308 0.000007542 0.000004185 -0.000005001 -0.000006306 -0.000004892 184.10459999999995 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:32OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s3s11;s2s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000005192 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:32OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s3s11;s2s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21462.inp" -scrdir="/scratch/" chk=000005192-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005192 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000082 0.000021 0.093296 0.014858 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.634224e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 811.0409691890 176 408 176 55 55 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 32 32 32 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 0 184.10459999999995 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:32OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s3s11;s2s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.834883 0.000000 2.321039 12.833890 0.000000 12.834162 2.321020 12.198116 0.000000 6.318843 7.547698 5.369051 6.838418 0.000000 7.547698 6.318857 6.838244 5.369301 1.545054 0.000000 4.967852 8.880986 4.445874 7.904586 1.545084 2.579877 0.000000 8.881006 4.967840 7.904345 4.445966 2.579901 1.545116 3.962213 0.000000 3.788199 10.121797 2.915388 9.327291 2.574143 3.958125 1.544331 5.154038 0.000000 10.121853 3.788158 9.327116 2.915610 3.958154 2.574195 5.154066 1.544312 6.496094 0.000000 2.408577 11.431054 2.482584 10.440562 3.943426 5.139192 2.559319 6.485984 1.540248 7.713373 0.000000 11.431062 2.408621 10.440273 2.482620 5.139188 3.943457 6.485975 2.559291 7.713316 1.540237 9.029774 0.000000 1.406925 12.674232 1.250157 11.821636 5.126581 6.467275 3.921054 7.706428 2.552738 9.027599 1.515679 10.265712 0.000000 12.674328 1.406937 11.821458 1.250152 6.467332 5.126680 7.706501 3.921070 9.027623 2.552797 10.265810 1.515708 11.568470 0.000000 6.507346 7.624651 5.330353 7.128306 1.109951 2.180375 2.179615 2.809272 2.801207 4.247868 4.233126 5.257534 5.249403 6.645360 0.000000 6.503378 7.629796 5.336656 7.118438 1.109993 2.180366 2.179639 2.808993 2.800627 4.248435 4.233032 5.257512 5.250329 6.643070 1.775669 0.000000 7.625442 6.508510 7.125573 5.327302 2.180375 1.109958 2.809035 2.179586 4.247888 2.801505 5.257414 4.233234 6.644478 5.248645 3.095945 2.536190 0.000000 7.629088 6.502192 7.121017 5.340285 2.180409 1.109983 2.809260 2.179691 4.248456 2.800407 5.257748 4.232971 6.643968 5.251287 2.536096 3.095987 1.775659 0.000000 5.091330 9.011127 4.869921 7.883753 2.178911 2.807005 1.110350 4.248637 2.183163 5.269384 2.790099 6.664681 4.206564 7.788729 2.533763 3.094537 3.131290 2.578859 0.000000 5.086900 9.014894 4.877741 7.874001 2.178847 2.806343 1.110327 4.247995 2.183140 5.269159 2.790551 6.664111 4.208497 7.786095 3.094451 2.534197 2.577915 3.130626 1.776703 0.000000 9.011943 5.092621 7.881398 4.865818 2.807257 2.178866 4.248566 1.110360 5.269585 2.183113 6.664681 2.790000 7.788106 4.205154 3.132106 2.578811 2.533325 3.094524 4.782037 4.438867 0.000000 9.013941 5.085741 7.875614 4.881963 2.805990 2.178847 4.247910 1.110315 5.268717 2.183213 6.663935 2.790688 7.786360 4.209998 2.577773 3.129661 3.094412 2.534576 4.439332 4.780867 1.776710 0.000000 4.089320 10.186608 2.837154 9.549127 2.810591 4.253855 2.184812 5.279974 1.106862 6.683932 2.174797 7.799995 2.785558 9.163339 2.581261 3.129756 4.788544 4.449600 2.544368 3.100397 5.455778 5.159021 0.000000 4.083561 10.190006 2.850980 9.540944 2.810657 4.253282 2.184454 5.279552 1.106970 6.683690 2.174948 7.799595 2.788444 9.161087 3.131244 2.580636 4.447942 4.788572 3.100209 2.543388 5.159444 5.454447 1.767637 0.000000 10.187523 4.090781 9.547472 2.830303 4.254182 2.810699 5.280087 2.184925 6.684286 1.106833 7.800215 2.174719 9.163048 2.783450 4.788783 4.450187 2.581663 3.129259 5.455238 5.159565 2.544512 3.100522 7.043125 6.817673 0.000000 10.189320 4.081898 9.542441 2.858395 4.253084 2.810706 5.279591 2.184338 6.683449 1.107002 7.799615 2.174981 9.161477 2.790653 4.447383 4.788364 3.131865 2.580389 5.159245 5.455313 3.100117 2.543274 6.816717 7.042144 1.767645 0.000000 2.627177 11.560077 3.170240 10.451593 4.257636 5.283450 2.814103 6.691795 2.196956 7.818033 1.108134 9.186404 2.132622 10.355055 4.452392 4.791105 5.460405 5.166064 2.587224 3.135058 7.042024 6.815416 2.553709 3.104329 7.945372 7.746435 0.000000 2.615200 11.565860 3.179826 10.447315 4.259895 5.285826 2.816363 6.694045 2.197735 7.820747 1.107859 9.188792 2.133533 10.356014 4.793108 4.454581 5.168231 5.462990 3.136889 2.590330 6.817951 7.043394 3.104607 2.553598 7.749853 7.948064 1.763135 0.000000 11.558602 2.631948 10.447170 3.166502 5.281358 4.256051 6.689836 2.812074 7.815867 2.196595 9.184361 1.108231 10.352271 2.132276 5.458195 5.163656 4.451404 4.789646 7.040191 6.813790 2.584877 3.132458 7.943004 7.744267 2.554557 3.104165 9.468992 9.305901 0.000000 11.567353 2.610519 10.451089 3.183447 5.287939 4.261579 6.696003 2.818395 7.822802 2.198114 9.190824 1.107761 10.358574 2.133848 5.170552 5.465113 4.794643 4.455663 6.819772 7.045408 3.139566 2.592785 7.751781 7.950190 3.104754 2.552747 9.309544 9.477490 1.763127 0.000000 0.995940 14.629855 2.390014 13.711728 7.085173 8.385499 5.813304 9.663235 4.515484 10.955980 3.274591 12.221622 1.970743 13.503882 7.201179 7.198627 8.500394 8.502797 5.981933 5.979587 9.745515 9.746368 4.689154 4.686071 11.051795 11.052507 3.539852 3.532525 12.312107 12.320312 0.000000 14.629941 0.995946 13.711537 2.390034 8.385559 7.085262 9.663296 5.813336 10.955995 4.515522 12.221705 3.274658 13.503870 1.970792 8.500295 8.502901 7.201654 7.198309 9.745293 9.746914 5.982156 5.979537 11.051376 11.052818 4.689348 4.685880 12.314199 12.318406 3.542797 3.529659 15.448224 0.000000 C10H18O4 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 0 184.10459999999995 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:32OOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s1s3s11;s2s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.7888765 0.1111384 0.1085583 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= 7260 NPrTT= 36394 LenC2= 5781 LenP2D= 18852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.41D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 160 160 161 161 161 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -691.489692897963 -691.626203606457 -0.136510708494 -691.712425687061 -0.086222080604 -690.961921555176 0.750504131885 -691.860930927634 -0.899009372458 -691.905461624675 -0.044530697041 -691.920768765836 -0.015307141162 -691.921152952946 -0.000384187110 -691.921166947528 -0.000013994581 -691.921499895338 -0.000332947811 -691.921499805490 0.000000089848 -691.921499987254 -0.000000181764 -691.921500019045 -0.000000031790 -691.921500033261 -0.000000014216 -691.921500033836 -0.000000000575 -691.921500033832 0.000000000004 -691.921500033842 -0.000000000010 -691.921500034 17 6.885718051725e+02 -3.239554462593e+03 1.048020188198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095660. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.72D-15 1.01D-09 XBig12= 1.56D+02 4.69D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.72D-15 1.01D-09 XBig12= 7.87D+01 1.72D+00. 96 vectors produced by pass 2 Test12= 6.72D-15 1.01D-09 XBig12= 2.44D-01 6.71D-02. 95 vectors produced by pass 3 Test12= 6.72D-15 1.01D-09 XBig12= 1.12D-04 9.38D-04. 45 vectors produced by pass 4 Test12= 6.72D-15 1.01D-09 XBig12= 1.01D-08 1.27D-05. 6 vectors produced by pass 5 Test12= 6.72D-15 1.01D-09 XBig12= 7.86D-13 1.03D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.01D-09 XBig12= 1.73D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 436 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.786 -1.458 114.124 -0.151 0.016 85.342 191.326 -6.243 232.540 -0.329 0.359 146.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1183.600S 2017-04-14T06:20:47.000+02:00 -18.81036 -18.81035 -18.76878 -18.76878 -10.03930 -10.03929 -9.91865 -9.91865 -9.89820 -9.89820 -9.89500 -9.89500 -9.89182 -9.89174 -1.01644 -1.01643 -0.93663 -0.93662 -0.74302 -0.73331 -0.70599 -0.66916 -0.62557 -0.58314 -0.54801 -0.52240 -0.51924 -0.51544 -0.44619 -0.44298 -0.44168 -0.43765 -0.41667 -0.41200 -0.41123 -0.39214 -0.37803 -0.36740 -0.36416 -0.34483 -0.34274 -0.34257 -0.32799 -0.32283 -0.32004 -0.30059 -0.29758 -0.28622 -0.28507 -0.27953 -0.27620 -0.27614 -0.27369 -0.23454 -0.23427 -0.05195 -0.05194 0.03727 0.03791 0.07563 0.07998 0.08259 0.09785 0.11121 0.12050 0.13286 0.13473 0.13794 0.14653 0.14996 0.15232 0.16018 0.16635 0.17427 0.17623 0.18836 0.19059 0.19243 0.20492 0.20748 0.20892 0.21147 0.23177 0.23438 0.23561 0.24256 0.25069 0.27358 0.27576 0.27626 0.27830 0.29877 0.30119 0.31669 0.32082 0.32252 0.35471 0.35850 0.36176 0.36675 0.38441 0.38746 0.39355 0.42495 0.42906 0.43606 0.43791 0.45150 0.47077 0.48731 0.49525 0.49872 0.50217 0.51908 0.52714 0.53286 0.56754 0.60656 0.61448 0.63784 0.64914 0.65126 0.69801 0.70862 0.77005 0.77159 0.80158 0.80527 0.81982 0.83782 0.85969 0.86287 0.89020 0.89733 0.91727 0.92979 0.95923 0.96576 0.97451 0.99809 1.00530 1.01434 1.03846 1.04372 1.07373 1.09958 1.10569 1.12794 1.15798 1.15952 1.16096 1.17422 1.21212 1.27820 1.29357 1.37019 1.44430 1.53426 1.56256 1.56590 1.67377 1.68028 22.37735 22.40243 22.50945 22.55391 22.58905 22.62381 22.65381 22.66990 22.68068 22.68745 41.45125 41.45145 41.52025 41.52099 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 O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.417719 -0.417741 -0.231113 -0.231118 -0.382873 -0.382907 -0.368728 -0.368720 -0.375915 -0.375914 -0.487938 -0.487920 0.171155 0.171166 0.196205 0.196104 0.196232 0.196087 0.192202 0.192334 0.192158 0.192380 0.218292 0.217546 0.218616 0.217228 0.252469 0.252638 0.252380 0.252709 0.375352 0.375352 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 O O O O C C C C C C C C C C -0.042367 -0.042388 -0.231113 -0.231118 0.009437 0.009412 0.015808 0.015817 0.059923 0.059930 0.017170 0.017169 0.171155 0.171166 0.00000 1.44791015e-04 -2.02571705e-05 5.58533353e-03 1.62785917e+02 -1.45796852e+00 1.14124484e+02 -1.51406003e-01 1.63552671e-02 8.53418369e+01 -0.0005 -0.0003 0.0006 2.8023 5.8948 12.7550 14.3345 23.1843 32.7233 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7547 23.1840 32.7230 42.2368 56.2874 74.2430 85.9965 100.6447 118.5894 145.9087 155.7553 160.9865 161.2144 256.6292 314.0742 368.2602 446.2248 465.4265 500.6262 500.6384 511.3114 586.0813 591.0619 635.3940 635.5691 724.4303 726.0160 744.7132 788.1325 850.0914 855.5183 858.7669 922.9030 988.6534 999.7933 1003.8967 1023.4658 1043.3255 1066.1064 1076.5420 1082.2749 1085.9647 1110.2541 1112.8926 1121.8058 1200.5475 1209.1842 1232.9934 1235.9827 1247.3040 1268.5364 1270.2547 1283.7401 1286.4926 1298.7603 1300.3979 1300.6507 1331.5372 1355.4805 1361.1548 1374.0552 1374.0971 1438.3770 1438.3998 1462.7758 1463.9291 1466.5095 1473.9311 1482.6994 1489.0854 1669.3878 1669.4788 2951.9682 2953.7707 2956.2429 2965.8226 2986.7999 2986.8907 2987.6893 2994.5397 2995.9882 2996.2158 3010.6703 3027.9258 3031.6707 3038.1438 3061.6196 3063.0029 3512.2561 3512.3355 11.0586 5.7001 5.9210 2.5027 3.4417 1.8025 5.8023 2.4766 1.9134 2.1091 1.9914 5.4688 7.0592 4.8795 4.9465 4.5142 3.7328 3.8865 1.7715 1.7613 3.2420 4.7814 4.5774 1.3306 1.3295 1.0659 1.1057 1.1979 1.3168 1.3866 5.0518 4.6578 1.3640 5.2435 1.2418 3.6680 3.9448 2.4754 2.8595 2.5557 2.0760 2.1732 3.7665 1.5972 1.3437 1.5651 1.2676 1.3926 1.3422 1.5043 1.2056 1.5087 1.0379 1.1009 1.1085 1.1410 1.4431 1.5574 1.6023 1.6880 1.8424 1.8366 1.0848 1.0847 1.0716 1.0739 1.0710 1.0935 1.0984 1.1004 8.2294 8.2321 1.0588 1.0590 1.0594 1.0590 1.0614 1.0615 1.0967 1.0994 1.0596 1.0596 1.1026 1.1002 1.0994 1.1034 1.1032 1.1031 1.0639 1.0639 0.0011 0.0018 0.0037 0.0026 0.0064 0.0059 0.0253 0.0148 0.0159 0.0265 0.0285 0.0835 0.1081 0.1893 0.2875 0.3607 0.4379 0.4960 0.2616 0.2601 0.4994 0.9677 0.9422 0.3165 0.3164 0.3296 0.3434 0.3914 0.4819 0.5904 2.1785 2.0239 0.6845 3.0197 0.7314 2.1780 2.4346 1.5876 1.9149 1.7451 1.4327 1.5100 2.7355 1.1655 0.9963 1.3291 1.0920 1.2474 1.2081 1.3789 1.1431 1.4343 1.0077 1.0735 1.1016 1.1368 1.4384 1.6269 1.7345 1.8426 2.0495 2.0432 1.3223 1.3222 1.3510 1.3560 1.3571 1.3997 1.4227 1.4376 13.5124 13.5184 5.4364 5.4440 5.4550 5.4884 5.5787 5.5795 5.7680 5.8088 5.6038 5.6046 5.8883 5.9429 5.9535 6.0007 6.0927 6.0976 7.7327 7.7330 2.5126 0.0674 0.6784 0.0001 0.0001 0.6084 0.0000 0.0066 0.0000 0.0002 0.1363 4.1496 0.0023 0.0000 12.0635 9.3418 0.0000 0.0075 60.0479 0.4930 53.7576 27.1287 0.0067 5.5271 249.8724 24.0951 0.0003 10.1709 0.0003 5.7838 3.3050 0.0003 0.0016 0.0010 2.1170 147.0445 281.1618 0.0061 0.0001 156.1385 0.0001 17.2487 0.0011 0.0141 0.9485 0.0005 48.2086 0.0001 0.1868 6.6497 0.0011 0.0001 0.0010 0.7852 0.5662 7.4893 53.2446 0.0004 38.9850 0.0001 55.7613 0.0003 50.6907 4.9605 0.1126 0.0000 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