Gaussian 09 GINC-KIMIK2033 CBGUSER 000246330 EM64L-G09RevD.01 30-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.15689999999984 0 1 AuxInfo=1/0/N:14,19,15,20,13,16,9,18,11,21,17,12,10,8,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:33OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s3s8;s10;s1s11;s9;s9;s11;s12;s4s13;s5s16;s15s18;s14;s6s17s20;s7;s8;s13;s14;s15;s16;s2;s19;s20;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13795.inp" -scrdir="/scratch/" chk=000246330.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246330 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 20 20 7 12 8 28 10 17 31 18 32 21 33 8 9 22 10 23 13 14 11 12 15 16 17 24 20 25 19 26 18 27 21 19 29 21 30 1.4732 1.367 1.4186 0.9886 1.2073 1.3683 1.0003 1.3633 0.9934 1.3792 0.9884 1.5419 1.5077 1.1172 1.5522 1.1182 1.4032 1.4005 1.4654 1.4134 1.41 1.4003 1.3955 1.0923 1.4011 1.0889 1.3874 1.0962 1.3988 1.0883 1.4203 1.4137 1.0845 1.3927 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 17 18 21 1 1 1 8 8 9 2 2 2 7 7 10 7 7 13 3 3 8 10 10 12 1 1 11 9 9 17 9 9 20 11 11 19 12 12 18 4 4 13 5 5 16 15 15 18 14 14 21 6 6 17 1 2 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 28 31 32 33 8 9 22 9 22 22 7 10 23 10 23 23 13 14 14 8 11 11 12 15 15 11 16 16 17 24 24 20 25 25 19 26 26 18 27 27 13 21 21 16 19 19 18 29 29 21 30 30 17 20 20 117.5411 110.4967 110.8009 112.6208 111.5829 111.412 104.8712 104.9466 112.8799 110.7398 111.5671 113.2526 108.5805 102.8416 109.7273 111.4836 110.768 120.4578 118.6411 120.8995 120.9402 125.4518 113.6076 120.8793 120.6539 118.4626 123.3521 114.4323 122.2072 118.9284 121.2653 119.8024 120.4539 120.5474 118.998 121.0453 118.3612 120.5921 117.0227 121.5301 121.4453 117.5137 122.4895 119.9968 115.3208 121.9584 122.7199 118.5169 120.7144 120.7687 118.9152 120.2076 120.8772 114.4341 124.7605 120.8051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 12 12 12 7 7 28 28 28 31 31 32 32 33 33 1 1 1 9 9 9 22 22 22 1 1 8 8 22 22 2 2 7 7 23 23 7 7 14 14 7 7 13 13 3 3 8 8 10 10 15 15 10 10 12 12 1 1 11 11 9 9 24 24 9 9 25 25 11 11 26 26 12 12 27 27 4 4 13 13 5 5 16 16 14 14 30 30 1 1 1 1 1 2 2 2 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 7 7 7 12 12 8 8 8 17 17 18 18 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 19 19 19 19 18 18 18 18 21 21 21 21 19 19 19 19 21 21 21 21 8 9 22 11 16 7 10 23 13 21 16 19 17 20 2 10 23 2 10 23 2 10 23 13 14 13 14 13 14 3 11 3 11 3 11 17 24 17 24 20 25 20 25 12 15 12 15 1 16 1 16 19 26 19 26 18 27 18 27 4 21 4 21 21 30 21 30 18 29 18 29 5 19 5 19 6 20 6 20 15 29 15 29 6 17 6 17 -41.9793 -164.4064 77.9136 12.9942 -168.0442 48.3458 -73.7969 168.7961 179.3521 -0.6429 179.656 -0.0145 178.4518 -1.7336 -66.0211 55.4797 178.5694 51.6696 173.1704 -63.7399 177.5732 -60.926 62.1638 21.8436 -158.6173 -99.6254 79.9136 134.9167 -45.5442 -97.322 82.455 138.4142 -41.8089 14.9035 -165.3196 179.3612 -1.3668 -0.1674 179.1047 -179.1624 0.5393 0.3746 -179.9237 -165.7999 14.9534 14.435 -164.8117 1.4731 -177.4096 -179.2641 1.8533 177.6915 -1.8878 -1.5731 178.8476 -179.8333 0.6589 -0.8584 179.6337 179.8695 -0.1353 0.5865 -179.4183 -0.268 179.6718 -179.9743 -0.0345 0.3491 -179.618 179.9191 -0.0481 179.8907 -0.4416 -0.601 179.0667 0.0563 -179.7663 -179.9386 0.2387 -179.6591 0.3081 0.6949 -179.3379 -179.8387 -0.0352 0.2219 -179.9746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9716 LenP2D= 31651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.40D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00600 0.00789 0.01371 0.01516 0.01693 0.01748 0.01942 0.01955 0.01987 0.02018 0.02024 0.02049 0.02061 0.02077 0.02083 0.02095 0.02097 0.02105 0.02112 0.02123 0.02131 0.02141 0.02175 0.02408 0.02845 0.04693 0.04738 0.05243 0.06301 0.07638 0.08639 0.13046 0.15228 0.15887 0.15998 0.15999 0.16000 0.16001 0.16005 0.16034 0.16056 0.16075 0.17485 0.18946 0.21513 0.22388 0.22507 0.23575 0.23730 0.24430 0.24644 0.24906 0.24963 0.24994 0.25029 0.25130 0.25816 0.25918 0.27462 0.31430 0.31772 0.31947 0.33353 0.34103 0.34679 0.34948 0.35070 0.35170 0.35245 0.35523 0.38917 0.40416 0.41225 0.41712 0.42120 0.43166 0.44006 0.44798 0.45395 0.45690 0.46237 0.46780 0.47590 0.47838 0.48913 0.49289 0.49618 0.49769 0.49890 0.51477 0.52248 0.93538 RFO step: Lambda=-4.33350736D-07. 1 2 3 0.00230140 0.00000311 0.00000000 0.00001096 0.00001080 0.00001080 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.83234 2.65526 2.77525 1.87745 2.38985 2.63927 1.87759 2.64024 1.87019 2.67240 1.86441 2.93129 2.85842 2.09830 2.92187 2.08111 2.67356 2.67470 2.79685 2.70386 2.68473 2.65770 2.65564 2.06408 2.67183 2.07116 2.64664 2.06934 2.66466 2.06384 2.68494 2.69348 2.07257 2.65701 2.07282 2.01096 1.89893 1.90047 1.94301 1.95732 1.88827 1.88644 1.87710 2.00080 1.88386 1.92347 1.95326 1.91370 1.83859 1.90971 1.93516 1.91220 2.11786 2.07187 2.09272 2.12286 2.16308 1.99659 2.10475 2.11415 2.06370 2.13089 2.03322 2.11904 2.09205 2.11586 2.07490 2.10204 2.09852 2.08262 2.11742 2.05103 2.11461 2.07224 2.10818 2.10266 2.09312 2.09688 2.09318 2.03150 2.13465 2.11699 2.07675 2.10526 2.10115 2.08193 2.09843 2.10278 1.98772 2.19109 2.10432 -0.91682 -3.09280 1.11394 0.36097 -2.79019 0.77713 -1.34535 2.88159 3.13335 -0.00919 3.12975 -0.00168 3.12590 -0.02726 -1.04884 1.07594 -3.09614 1.05736 -3.10105 -0.98995 -3.07521 -0.95043 1.16067 0.53244 -2.65027 -1.57476 1.52571 2.57921 -0.60350 -1.65855 1.44549 2.47622 -0.70292 0.35124 -2.82791 3.09245 -0.07896 -0.00754 3.10424 -3.08499 0.05583 0.01609 -3.12627 -3.03233 0.14654 0.14780 -2.95651 0.04683 -3.08473 -3.13098 0.02064 3.08730 -0.03763 -0.01786 3.14039 -3.13894 0.01847 -0.00684 -3.13262 3.13459 -0.00605 0.02211 -3.11853 -0.01081 3.14030 3.13155 -0.00053 0.00155 -3.13223 3.12588 -0.00791 3.14140 -0.01024 -0.01596 3.11559 0.00138 -3.12928 -3.14116 0.01136 -3.13931 -0.00550 0.01293 -3.13645 -3.13221 -0.00290 -0.00016 3.12916 0.00011 -0.00003 -0.00004 -0.00001 0.00022 0.00011 -0.00002 0.00011 -0.00001 0.00005 -0.00001 -0.00006 -0.00006 0.00000 0.00007 -0.00001 -0.00002 0.00006 0.00008 0.00003 -0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00007 0.00004 0.00002 0.00004 0.00003 0.00002 0.00002 -0.00006 -0.00003 -0.00005 -0.00007 -0.00001 0.00005 -0.00008 0.00001 0.00007 -0.00005 0.00000 0.00006 -0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00004 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00007 -0.00003 -0.00004 0.00002 0.00003 -0.00005 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00004 -0.00002 0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00003 0.00000 -0.00006 -0.00007 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -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 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00024 -0.00013 -0.00030 -0.00008 -0.00018 -0.00006 -0.00013 -0.00005 -0.00007 -0.00014 -0.00007 -0.00027 -0.00003 -0.00015 0.00042 -0.00009 -0.00005 0.00012 0.00030 0.00006 0.00000 0.00001 -0.00001 0.00005 -0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00008 0.00007 0.00009 0.00012 0.00005 0.00010 0.00003 -0.00015 0.00008 -0.00010 0.00009 0.00017 -0.00015 0.00000 0.00027 -0.00010 -0.00020 0.00040 -0.00024 0.00036 -0.00005 -0.00020 -0.00027 0.00000 0.00008 -0.00010 0.00028 0.00021 -0.00061 -0.00007 -0.00003 0.00009 0.00036 -0.00016 -0.00020 0.00010 0.00024 -0.00035 0.00001 0.00012 -0.00013 0.00000 0.00010 -0.00011 0.00025 -0.00017 -0.00007 0.00007 -0.00009 0.00002 0.00009 0.00007 -0.00015 0.00002 0.00006 -0.00009 0.00008 -0.00002 -0.00006 -0.00003 0.00015 -0.00011 0.00147 0.00112 0.00144 -0.00176 -0.00166 -0.00030 -0.00033 -0.00009 0.00003 0.00004 0.00041 0.00009 0.00042 0.00045 0.00048 0.00040 -0.00009 0.00058 0.00051 0.00002 0.00043 0.00035 -0.00014 0.00155 0.00113 0.00126 0.00084 0.00135 0.00093 -0.00244 -0.00137 -0.00275 -0.00167 -0.00230 -0.00123 -0.00026 -0.00067 0.00017 -0.00025 0.00029 0.00031 -0.00012 -0.00011 0.00260 0.00269 0.00151 0.00160 0.00013 0.00002 0.00004 -0.00007 -0.00011 0.00003 -0.00002 0.00012 -0.00005 -0.00009 0.00005 0.00001 -0.00016 -0.00017 0.00024 0.00022 0.00008 0.00009 0.00007 0.00008 0.00011 0.00029 -0.00003 0.00015 -0.00027 0.00004 -0.00022 0.00009 0.00015 0.00012 0.00017 0.00013 0.00020 0.00002 -0.00013 -0.00031 -0.00013 -0.00009 -0.00013 -0.00010 0.00048 0.00014 0.00009 0.00005 0.00021 0.00018 0.00006 0.00020 0.00005 0.00011 0.00004 -0.00006 -0.00026 0.00011 0.00004 0.00008 0.00005 0.00002 0.00007 0.00001 -0.00008 0.00003 -0.00005 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00012 0.00004 0.00004 0.00001 -0.00003 0.00000 -0.00003 -0.00002 0.00013 -0.00030 -0.00023 -0.00001 0.00016 -0.00032 -0.00009 0.00044 -0.00029 0.00007 0.00031 0.00013 -0.00008 -0.00020 -0.00019 0.00003 -0.00008 0.00015 -0.00006 0.00003 -0.00016 0.00012 -0.00006 0.00007 -0.00001 0.00008 0.00000 -0.00007 0.00004 0.00018 -0.00021 0.00003 -0.00003 0.00000 0.00006 -0.00005 -0.00001 0.00009 -0.00009 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00003 0.00007 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0.00002 0.00003 -0.00001 -0.00014 0.00011 0.00011 0.00010 0.00009 0.00005 0.00007 0.00007 -0.00002 -0.00022 -0.00033 0.00008 0.00036 -0.00049 -0.00009 0.00070 -0.00039 -0.00013 0.00070 -0.00012 0.00028 -0.00023 -0.00039 -0.00025 -0.00008 0.00023 -0.00016 0.00035 0.00010 -0.00043 -0.00010 0.00002 0.00008 0.00047 -0.00019 -0.00029 0.00013 0.00042 -0.00056 0.00004 0.00009 -0.00013 0.00006 0.00006 -0.00011 0.00034 -0.00026 -0.00008 0.00009 -0.00012 0.00003 0.00010 0.00008 -0.00019 -0.00001 0.00003 -0.00002 0.00008 -0.00003 -0.00006 -0.00004 0.00017 -0.00013 0.00195 0.00117 0.00163 -0.00260 -0.00251 -0.00119 -0.00129 -0.00110 0.00006 0.00021 -0.00046 0.00078 0.00142 0.00138 0.00029 0.00045 -0.00026 0.00039 0.00055 -0.00016 0.00040 0.00057 -0.00014 0.00505 0.00483 0.00449 0.00426 0.00460 0.00437 -0.00200 -0.00142 -0.00266 -0.00208 -0.00187 -0.00129 -0.00018 -0.00051 0.00004 -0.00029 0.00046 0.00038 0.00023 0.00016 0.00230 0.00245 0.00170 0.00185 0.00058 0.00049 0.00044 0.00035 -0.00046 -0.00048 -0.00031 -0.00034 -0.00003 0.00006 0.00006 0.00015 -0.00017 -0.00032 0.00014 -0.00001 -0.00023 0.00004 -0.00016 0.00011 -0.00013 0.00006 -0.00010 0.00009 0.00070 -0.00052 0.00061 -0.00061 0.00013 0.00017 0.00028 0.00032 -0.00074 -0.00093 0.00056 0.00037 0.00000 -0.00005 -0.00027 -0.00031 2.83307 2.65527 2.77504 1.87743 2.38987 2.63939 1.87751 2.64039 1.87016 2.67237 1.86438 2.93096 2.85813 2.09827 2.92232 2.08109 2.67356 2.67484 2.79722 2.70393 2.68466 2.65774 2.65557 2.06416 2.67181 2.07118 2.64666 2.06933 2.66452 2.06395 2.68505 2.69358 2.07266 2.65705 2.07289 2.01103 1.89891 1.90026 1.94268 1.95740 1.88863 1.88596 1.87701 2.00150 1.88347 1.92334 1.95396 1.91359 1.83887 1.90949 1.93477 1.91195 2.11779 2.07210 2.09256 2.12321 2.16318 1.99616 2.10465 2.11417 2.06378 2.13136 2.03303 2.11876 2.09218 2.11628 2.07434 2.10209 2.09861 2.08249 2.11748 2.05109 2.11450 2.07258 2.10791 2.10258 2.09321 2.09677 2.09321 2.03160 2.13473 2.11680 2.07674 2.10530 2.10112 2.08201 2.09840 2.10273 1.98768 2.19126 2.10418 -0.91487 -3.09163 1.11557 0.35837 -2.79270 0.77594 -1.34664 2.88049 3.13341 -0.00899 3.12929 -0.00090 3.12732 -0.02588 -1.04855 1.07639 -3.09640 1.05774 -3.10050 -0.99010 -3.07480 -0.94986 1.16053 0.53750 -2.64545 -1.57027 1.52997 2.58381 -0.59913 -1.66055 1.44407 2.47357 -0.70500 0.34937 -2.82920 3.09227 -0.07947 -0.00750 3.10396 -3.08453 0.05622 0.01632 -3.12611 -3.03002 0.14899 0.14951 -2.95466 0.04741 -3.08424 -3.13055 0.02099 3.08685 -0.03811 -0.01817 3.14005 -3.13897 0.01853 -0.00678 -3.13247 3.13442 -0.00636 0.02225 -3.11854 -0.01104 3.14034 3.13139 -0.00042 0.00142 -3.13217 3.12578 -0.00782 -3.14108 -0.01076 -0.01534 3.11498 0.00151 -3.12911 -3.14088 0.01168 -3.14004 -0.00643 0.01350 -3.13608 -3.13221 -0.00294 -0.00042 3.12884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000034 0.008014 0.002301 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.286548e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 20 20 7 12 8 28 10 17 31 18 32 21 33 8 9 22 10 23 13 14 11 12 15 16 17 24 20 25 19 26 18 27 21 19 29 21 30 1.4988 1.4051 1.4686 0.9935 1.2647 1.3966 0.9936 1.3972 0.9897 1.4142 0.9866 1.5512 1.5126 1.1104 1.5462 1.1013 1.4148 1.4154 1.48 1.4308 1.4207 1.4064 1.4053 1.0923 1.4139 1.096 1.4005 1.095 1.4101 1.0921 1.4208 1.4253 1.0968 1.406 1.0969 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 17 18 21 1 1 1 8 8 9 2 2 2 7 7 10 7 7 13 3 3 8 10 10 12 1 1 11 9 9 17 9 9 20 11 11 19 12 12 18 4 4 13 5 5 16 15 15 18 14 14 21 6 6 17 1 2 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 28 31 32 33 8 9 22 9 22 22 7 10 23 10 23 23 13 14 14 8 11 11 12 15 15 11 16 16 17 24 24 20 25 25 19 26 26 18 27 27 13 21 21 16 19 19 18 29 29 21 30 30 17 20 20 115.2193 108.8008 108.8891 111.3261 112.1464 108.19 108.0851 107.5497 114.6375 107.9372 110.2067 111.9135 109.6471 105.3435 109.4185 110.8768 109.561 121.3446 118.7096 119.9039 121.6307 123.9354 114.3961 120.5934 121.1319 118.2414 122.0908 116.4947 121.4122 119.8655 121.23 118.8829 120.4382 120.2366 119.3251 121.3191 117.5154 121.1584 118.7306 120.7896 120.4735 119.9269 120.1426 119.9305 116.3962 122.3063 121.2948 118.9889 120.6228 120.3868 119.286 120.2312 120.4806 113.8879 125.5403 120.5685 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 12 12 12 7 7 28 28 28 31 31 32 32 33 33 1 1 1 9 9 9 22 22 22 1 1 8 8 22 22 2 2 7 7 23 23 7 7 14 14 7 7 13 13 3 3 8 8 10 10 15 15 10 10 12 12 1 1 11 11 9 9 24 24 9 9 25 25 11 11 26 26 12 12 27 27 4 4 13 13 5 5 16 16 14 14 30 1 1 1 1 1 2 2 2 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 7 7 7 12 12 8 8 8 17 17 18 18 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 19 19 19 19 18 18 18 18 21 21 21 21 19 19 19 19 21 21 21 8 9 22 11 16 7 10 23 13 21 16 19 17 20 2 10 23 2 10 23 2 10 23 13 14 13 14 13 14 3 11 3 11 3 11 17 24 17 24 20 25 20 25 12 15 12 15 1 16 1 16 19 26 19 26 18 27 18 27 4 21 4 21 21 30 21 30 18 29 18 29 5 19 5 19 6 20 6 20 15 29 15 29 6 17 6 -52.53 -177.2045 63.824 20.6819 -159.8661 44.5264 -77.083 165.1028 179.528 -0.5268 179.3216 -0.0963 179.1006 -1.562 -60.094 61.6468 -177.3959 60.5821 -177.677 -56.7198 -176.1964 -54.4556 66.5017 30.5068 -151.8494 -90.2272 87.4167 147.778 -34.5782 -95.0278 82.8206 141.8771 -40.2745 20.1244 -162.0272 177.1841 -4.5239 -0.432 177.8601 -176.7569 3.1991 0.9218 -179.1223 -173.7396 8.3964 8.4685 -169.3955 2.6833 -176.742 -179.3921 1.1826 176.8895 -2.1559 -1.0234 179.9312 -179.8482 1.0582 -0.3922 -179.4858 179.5989 -0.3465 1.2668 -178.6785 -0.6193 179.926 179.4243 -0.0303 0.0889 -179.4638 179.0996 -0.4531 -180.0109 -0.5867 -0.9143 178.5099 0.0793 -179.2945 -179.9755 0.6507 -179.8691 -0.3153 0.7411 -179.7051 -179.4622 -0.1659 -0.009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:14,19,15,20,13,16,9,18,11,21,17,12,10,8,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:33OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s3s8;s10;s1s11;s9;s9;s11;s12;s4s13;s5s16;s15s18;s14;s6s17s20;s7;s8;s13;s14;s15;s16;s2;s19;s20;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015826 0.000000 4.106473 3.182051 0.000000 4.803126 5.254395 8.060742 0.000000 4.660093 6.617430 6.410929 8.368321 0.000000 6.209688 6.230263 8.788930 2.727710 10.454385 0.000000 1.473205 2.473243 3.561029 4.890216 5.983029 5.666891 0.000000 2.491227 1.418628 2.406997 5.702364 6.370832 6.416574 1.541871 0.000000 2.363003 2.934070 4.860527 3.645039 7.006520 4.159217 1.507749 2.541340 0.000000 2.919500 2.413507 1.207262 6.989034 5.616352 7.915216 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2.820246 7.782635 6.369828 0.000000 3.683728 5.479748 5.131622 8.342390 1.397155 9.997114 4.853853 5.131338 6.097251 4.308965 2.829994 2.423388 6.396649 7.257730 2.434747 1.410079 7.747677 0.000000 4.230737 5.419901 4.328969 9.093358 2.472288 10.596568 5.085385 4.990840 6.496251 3.815017 2.459363 2.826566 6.985654 7.566926 1.400541 2.471410 8.383471 1.425331 0.000000 4.854517 5.031553 6.806441 3.728024 9.530179 2.507664 3.826879 4.621106 2.455605 6.026212 6.661083 6.152242 2.837087 1.413870 8.063736 7.183475 2.455105 8.485562 8.885404 0.000000 5.039043 5.190352 7.509837 2.441764 9.641782 1.414174 4.329990 5.137204 2.818743 6.612150 7.110494 6.422760 2.446639 2.433273 8.525119 7.326303 1.420808 8.692654 9.237353 1.406027 0.000000 2.117311 3.435740 3.631925 5.796534 6.125146 6.232170 1.110372 2.167940 2.163604 2.691829 2.965472 2.732313 3.406478 2.670732 4.238270 3.901874 4.570095 4.925045 5.074885 4.064370 4.828044 0.000000 3.439329 2.055604 2.604762 6.009916 7.504204 6.364926 2.199197 1.101276 2.832489 2.178008 3.454903 3.902373 3.845281 3.182686 4.684996 5.307304 4.849754 6.150189 5.905323 4.348734 5.051217 2.555751 0.000000 2.494099 3.191891 5.889094 2.642017 6.651611 4.532509 2.792320 3.563127 2.190226 4.721718 4.701193 3.749689 1.092266 3.447698 5.993756 4.435914 2.156563 5.776866 6.458633 3.928935 3.429954 3.758448 4.212487 0.000000 4.070910 4.417338 5.162073 5.312771 8.518940 4.670304 2.721280 3.433568 2.183334 4.532248 5.268483 5.067001 3.444728 1.096012 6.579326 6.231563 3.916216 7.356635 7.518134 2.172134 3.423724 2.466752 3.045816 4.359286 0.000000 4.631929 4.781165 2.604055 9.380934 4.642505 10.550263 4.877033 4.219019 6.368205 2.708301 2.157539 3.429194 7.112825 7.232659 1.095046 3.931306 8.495459 3.439949 2.178919 8.605342 9.156388 4.808066 4.851596 6.797546 6.996519 0.000000 2.611951 5.119615 5.848436 6.575200 2.603691 8.326553 4.054518 4.866926 4.878981 4.704568 3.465987 2.177888 4.887540 6.098346 3.928663 1.092136 6.106668 2.177859 3.460467 7.127243 7.124516 4.296439 5.909989 4.221931 6.436376 5.023351 0.000000 2.456119 0.993505 3.769072 4.981346 6.045790 6.532382 2.575201 2.020962 3.151758 2.778951 3.041961 2.874011 3.141240 4.381737 4.213073 3.939443 4.353984 4.874718 5.005748 5.326928 5.307441 3.590305 2.875783 2.686037 4.862860 4.760497 4.367659 0.000000 5.327216 6.383182 5.008992 10.165978 2.736907 11.692630 6.155580 5.979860 7.582710 4.699094 3.454303 3.923278 8.078140 8.629614 2.174687 3.461911 9.475866 2.194521 1.096756 9.961696 10.331951 6.097894 6.846417 7.532302 8.535054 2.525813 4.362752 5.992209 0.000000 5.824937 5.927928 7.430420 4.617017 10.455626 2.792013 4.700877 5.418432 3.449622 6.769733 7.493903 7.072865 3.933964 2.182633 8.872959 8.125421 3.451388 9.397284 9.741769 1.096891 2.178232 4.766642 4.984071 5.025747 2.502945 9.350754 8.092055 6.313906 10.801149 0.000000 5.945113 6.068644 8.956463 0.993577 10.051157 2.148890 5.765837 6.503207 4.399019 7.938475 8.197579 7.296362 3.241968 4.632601 9.546623 7.926589 1.958645 9.304915 10.052222 3.849388 2.448852 6.518453 6.675729 3.605523 5.709298 10.289378 7.509740 5.882075 11.130186 4.561255 0.000000 5.609552 7.378443 6.829043 10.034866 0.989659 11.814587 6.823730 7.094750 8.030519 6.165816 4.703345 4.402886 8.248378 9.185782 3.922219 3.233749 9.556752 1.984234 2.534659 10.389866 10.549591 6.835327 8.102099 7.555219 9.271992 4.669370 3.577768 6.729938 2.375706 11.298328 10.998254 0.000000 7.024936 7.029050 9.256506 3.681297 11.593819 0.986602 6.239667 6.973596 4.746835 8.461539 9.055297 8.405441 4.438800 4.009695 10.472242 9.297957 3.236225 10.669595 11.214041 2.613700 2.006290 6.609951 6.708272 5.369899 4.746403 11.060682 9.051503 7.228873 12.306916 2.485113 3.108140 12.511254 0.000000 0.6413941 0.1538600 0.1345736 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9638 LenP2D= 31298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.66D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1028.49053913516 -1028.61130735587 -0.120768220704 -1028.75174400336 -0.140436647488 -1025.90090818073 2.850835822622 -1028.51571733867 -2.614809157939 -1028.82682787412 -0.311110535444 -1028.84344556660 -0.016617692480 -1028.84447882990 -0.001033263306 -1028.84483666868 -0.000357838775 -1028.84484155698 -0.000004888306 -1028.84477229907 0.000069257912 -1028.84477190027 0.000000398800 -1028.84477289037 -0.000000990103 -1028.84477295351 -0.000000063140 -1028.84477300434 -0.000000050832 -1028.84477300749 -0.000000003142 -1028.84477300770 -0.000000000210 -1028.84477300769 0.000000000009 -1028.84477300771 -0.000000000020 -1028.84477301 19 1.025158909377e+03 -5.648912934652e+03 1.974357953486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.67139979e-01 6.78056640e-01 -6.40824852e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011212088 0.002425206 0.002898123 0.007389602 0.005487482 0.030150945 -0.037547257 -0.077049402 -0.007036714 0.018657860 0.017252088 0.014275249 -0.019541792 0.024266616 0.002965641 0.025353374 0.005434935 0.003689797 0.006219893 0.002044571 -0.009043981 -0.003305580 -0.012024423 -0.020909839 -0.006453883 -0.002640283 -0.006056297 0.042855877 0.059692142 -0.001039132 -0.004784372 -0.002975365 0.000755960 -0.006119345 0.009860469 0.002863520 -0.002217600 -0.001711362 0.000502226 0.000400768 -0.005161247 -0.004344508 -0.005147883 -0.009092149 0.000166157 -0.003031432 -0.005442117 0.000091487 -0.004758734 -0.010451828 -0.008205803 0.004931471 -0.003169844 -0.000503641 -0.000021852 -0.001439667 -0.000533283 -0.001375429 -0.002663088 -0.001299026 -0.014261154 0.003621880 0.003832239 0.002724781 -0.005454255 0.004878028 -0.007851468 0.008744089 -0.004802466 0.001757563 0.000693464 -0.000864657 -0.002167082 -0.003118675 -0.003227386 0.001586211 0.000000749 0.000097426 0.000603580 0.001530663 -0.000465088 -0.000142940 0.002258611 0.002771953 -0.008109289 0.000715862 0.001380001 0.005270640 -0.003000389 -0.003064838 -0.006654095 -0.001394495 -0.001121772 0.003932305 0.000411993 -0.000638405 0.000595174 0.002347771 0.001838084 0.077049402 0.013692137 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1028.86039781422 -1028.86066842108 -0.000270606861 -1028.86065774372 0.000010677368 -1028.86067087562 -0.000013131901 -1028.86068517901 -0.000014303388 -1028.86068443344 0.000000745561 -1028.86068557374 -0.000001140299 -1028.86068563092 -0.000000057180 -1028.86068569957 -0.000000068645 -1028.86068569980 -0.000000000236 -1028.86068569991 -0.000000000108 -1028.86068569994 -0.000000000025 -1028.86068570 12 1.024160124232e+03 -5.598180154280e+03 1.949526232937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817443 -18.815945 -18.815055 -18.791003 -18.774462 -18.757384 -9.997865 -9.992085 -9.990695 -9.984226 -9.978391 -9.972322 -9.967861 -9.932005 -9.928871 -9.928846 -9.925657 -9.923260 -9.922173 -9.915898 -9.910218 -0.997457 -0.995361 -0.994958 -0.965360 -0.953889 -0.936745 -0.801837 -0.789636 -0.737253 -0.714326 -0.697935 -0.687611 -0.674905 -0.617265 -0.602805 -0.581728 -0.568528 -0.559330 -0.524854 -0.515819 -0.511356 -0.491655 -0.469680 -0.464261 -0.455782 -0.441894 -0.426621 -0.423114 -0.411475 -0.401398 -0.396607 -0.390796 -0.388866 -0.383706 -0.369082 -0.363260 -0.358385 -0.349953 -0.339288 -0.333273 -0.325779 -0.323887 -0.318421 -0.305972 -0.304365 -0.296903 -0.289206 -0.281401 -0.249586 -0.227987 -0.222259 -0.219002 -0.201636 -0.191012 -0.101035 -0.055243 -0.042905 -0.034729 -0.016138 0.004934 0.012810 0.022732 0.060622 0.069021 0.077776 0.087137 0.092199 0.094199 0.104958 0.123678 0.126350 0.131059 0.136554 0.139503 0.145664 0.155187 0.167573 0.171465 0.175427 0.181811 0.189290 0.201768 0.209750 0.220765 0.227455 0.234800 0.240269 0.257537 0.260384 0.267388 0.276538 0.287054 0.291727 0.296133 0.298636 0.310457 0.322783 0.326725 0.329365 0.332670 0.333863 0.342645 0.343959 0.358917 0.362643 0.369995 0.376587 0.381080 0.385862 0.389631 0.391272 0.394942 0.402099 0.406747 0.410822 0.413312 0.419875 0.435866 0.437741 0.452009 0.454895 0.470820 0.476480 0.484090 0.499138 0.509249 0.516470 0.521534 0.535204 0.552031 0.563605 0.569286 0.600682 0.601036 0.617106 0.624211 0.640513 0.644815 0.663273 0.670323 0.676447 0.690789 0.696812 0.706533 0.720804 0.727879 0.753731 0.759712 0.779776 0.786032 0.821865 0.824459 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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13237 0.85928 0.94400 0.93475 0.99820 1.14779 1.27100 0.21109 0.34819 0.44358 1.13239 0.85938 0.95135 0.91625 1.30664 1.10964 1.00937 0.50400 0.31770 0.29840 1.13255 0.85913 0.97806 0.86537 1.30479 1.09381 0.96176 0.41930 0.24215 0.34984 1.13230 0.85945 0.94823 0.89993 1.06784 1.20356 1.18565 0.26508 0.44235 0.43020 1.13231 0.85943 0.95018 0.89737 1.02315 1.12661 1.30485 0.22231 0.37737 0.52297 1.13225 0.85954 0.93983 0.90087 0.98978 1.25261 1.22387 0.25057 0.48249 0.45246 1.17445 0.81387 0.74075 0.66666 0.86421 0.75818 0.92709 0.07838 0.03307 0.23456 1.17443 0.81389 0.73819 0.63540 0.90678 0.93319 0.71880 0.13512 0.17208 0.02402 1.17433 0.81393 0.75122 0.39854 0.88373 0.85205 0.87034 -0.18728 0.00675 -0.12731 1.17459 0.81375 0.78815 0.32509 0.91678 0.87388 0.68460 0.06881 0.06053 0.17940 1.17425 0.81393 0.74551 0.41579 0.91656 0.89184 0.83854 -0.11987 -0.15361 0.27409 1.17445 0.81380 0.77315 0.33515 0.77040 0.96578 0.79553 -0.01653 -0.06389 0.18960 1.17431 0.81399 0.74675 0.56578 0.91107 0.85517 0.87174 0.12443 0.20591 0.21668 1.17434 0.81409 0.74609 0.55536 0.90428 0.84790 0.87287 0.10550 0.22741 0.19538 1.17440 0.81399 0.75609 0.56817 0.91999 0.95832 0.72413 0.08893 0.13909 0.20546 1.17425 0.81409 0.74248 0.56944 0.89959 0.94212 0.81973 0.10965 0.19654 0.24377 1.17439 0.81396 0.77034 0.31462 0.94357 0.80408 0.80416 -0.01287 0.12176 0.08191 1.17451 0.81400 0.78100 0.31647 0.91086 0.81835 0.78459 -0.08355 -0.04880 0.19908 1.17430 0.81415 0.74139 0.55382 0.93022 0.89532 0.81781 0.17263 0.03250 0.27702 1.17432 0.81413 0.74375 0.52852 0.92477 0.84615 0.86525 0.11110 0.17495 0.15249 1.17438 0.81400 0.76560 0.33272 0.74523 0.89196 0.91389 0.00044 0.13801 0.09411 0.51205 0.24277 0.51152 0.20867 0.50934 0.22107 0.51537 0.25165 0.50927 0.21273 0.50549 0.20868 0.48347 0.16142 0.51196 0.25783 0.51273 0.26422 0.47255 0.14220 0.48233 0.15397 0.47862 0.14647 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.290250 -0.405107 -0.206766 -0.434575 -0.416557 -0.484272 -0.291223 -0.251899 0.563698 0.114426 0.202980 0.262567 -0.485828 -0.443230 -0.348576 -0.511670 0.184080 0.333495 -0.409157 -0.335436 0.129665 0.245180 0.279819 0.269586 0.232981 0.278004 0.285835 0.355105 0.230214 0.223053 0.385250 0.363699 0.374910 0.00000 1.19635468e-01 6.83813279e-01 -1.23178221e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3041 1.7381 -3.1309 3.5939 -66.6460 -139.0871 -121.8057 -15.0213 -11.5583 6.6105 42.5336 -29.9075 -12.6261 -15.0213 -11.5583 6.6105 -2.1622 37.7721 1.2926 25.3495 33.0938 -45.2770 14.4786 -2.4821 -8.5122 12.0717 -4775.4116 -1825.8245 -525.2634 -404.5474 -264.3622 -79.5669 -48.6672 11.0351 -32.5960 -1569.4063 -1362.7811 -373.9206 37.8864 0.7403 -14.3945 0 -1028.8606857 7.301E-9 6.59E-5 31.6227265,-22.2355133,-9.3872131,-11.1679764,-8.5932912,4.9147105 C01 [X(C15H12O6)] 0.1196355 0.6838133 -1.2317822 @ -0.000032982 0.000215722 -0.000062811 -0.000035872 -0.000047039 -0.000012619 -0.000091741 -0.000192228 -0.000064811 0.000059189 0.000083661 0.000098128 -0.000045200 0.000139910 -0.000028845 0.000051198 -0.000003915 0.000037714 0.000087735 -0.000225394 0.000101550 0.000082471 0.000135341 0.000031037 -0.000107303 0.000082210 -0.000002314 0.000087871 0.000083224 0.000087545 -0.000144867 0.000047239 -0.000055489 0.000131450 -0.000030537 -0.000012338 0.000004190 -0.000079412 -0.000051995 0.000056663 0.000004461 -0.000029830 0.000036115 0.000007712 0.000008496 -0.000130941 -0.000101416 0.000026626 -0.000098719 -0.000038862 -0.000056308 0.000112330 -0.000019757 0.000092229 0.000014662 -0.000046773 -0.000034427 -0.000058682 -0.000017963 0.000017816 0.000009082 -0.000012003 -0.000025455 -0.000008390 -0.000028984 0.000008757 -0.000003157 0.000018324 -0.000026733 0.000019436 0.000031234 0.000030461 0.000010537 0.000002498 -0.000016621 -0.000002169 0.000001794 -0.000006881 0.000026641 0.000027975 -0.000000759 0.000005138 -0.000003309 -0.000016562 -0.000027124 -0.000002899 0.000007526 0.000013345 0.000000284 -0.000017992 -0.000019446 -0.000016813 -0.000020321 0.000010643 -0.000036171 0.000003677 -0.000012104 0.000021889 -0.000008452 276.15689999999984 AuxInfo=1/0/N:14,19,15,20,13,16,9,18,11,21,17,12,10,8,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:33OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s3s8;s10;s1s11;s9;s9;s11;s12;s4s13;s5s16;s15s18;s14;s6s17s20;s7;s8;s13;s14;s15;s16;s2;s19;s20;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000246330 EM64L-G09RevD.01 30-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H12O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.15689999999984 0 1 AuxInfo=1/0/N:14,19,15,20,13,16,9,18,11,21,17,12,10,8,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:33OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s3s8;s10;s1s11;s9;s9;s11;s12;s4s13;s5s16;s15s18;s14;s6s17s20;s7;s8;s13;s14;s15;s16;s2;s19;s20;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14737.inp" -scrdir="/scratch/" chk=000246330-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 000246330 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000069 0.037534 0.006449 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.940406e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1595.6331083895 234 552 234 75 75 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:14,19,15,20,13,16,9,18,11,21,17,12,10,8,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:33OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s3s8;s10;s1s11;s9;s9;s11;s12;s4s13;s5s16;s15s18;s14;s6s17s20;s7;s8;s13;s14;s15;s16;s2;s19;s20;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.922258 0.000000 4.191200 3.262023 0.000000 5.037115 5.252085 8.166239 0.000000 4.775693 6.740083 6.515719 9.094500 0.000000 6.379129 6.431734 8.870613 2.696153 10.885785 0.000000 1.498810 2.502657 3.633799 4.978026 6.064119 5.739036 0.000000 2.470649 1.468600 2.457848 5.721289 6.468535 6.499522 1.551174 0.000000 2.437617 3.059167 4.925439 3.717180 7.191556 4.227522 1.512609 2.578832 0.000000 2.932308 2.464638 1.264652 7.105612 5.704661 7.996059 2.528164 1.546187 3.910334 0.000000 2.481474 3.208284 2.424797 7.289159 4.226147 8.499871 2.845023 2.543934 4.318218 1.480030 0.000000 1.405101 3.360227 3.698626 6.362778 3.674671 7.774280 2.452629 2.858964 3.731543 2.528492 1.430822 0.000000 2.808627 3.336496 5.878363 2.425666 7.350903 3.683182 2.552649 3.441471 1.414787 4.784385 5.002679 4.180969 0.000000 3.708616 4.059609 5.495592 4.216840 8.369090 3.769254 2.519565 3.381145 1.415392 4.694029 5.321939 4.907735 2.449819 0.000000 3.752752 4.414759 2.929980 8.616937 3.730365 9.912713 4.249607 3.868942 5.730385 2.526477 1.420700 2.447326 6.380768 6.708075 0.000000 2.390692 4.599260 4.894475 6.974350 2.385808 8.612648 3.709810 4.256039 4.813691 3.824454 2.474426 1.406394 5.039286 6.018911 2.836660 0.000000 4.191586 4.461344 7.112805 1.396643 8.634806 2.376107 3.836293 4.657345 2.440618 6.088470 6.397701 5.575702 1.405304 2.820246 7.782635 6.369828 0.000000 3.683728 5.479749 5.131623 8.342390 1.397155 9.997114 4.853854 5.131339 6.097251 4.308966 2.829994 2.423388 6.396650 7.257730 2.434748 1.410079 7.747678 0.000000 4.230738 5.419901 4.328970 9.093358 2.472289 10.596568 5.085386 4.990840 6.496251 3.815018 2.459363 2.826566 6.985654 7.566926 1.400542 2.471411 8.383472 1.425331 0.000000 4.854518 5.031553 6.806441 3.728024 9.530179 2.507664 3.826879 4.621107 2.455605 6.026212 6.661083 6.152242 2.837087 1.413869 8.063736 7.183475 2.455104 8.485562 8.885405 0.000000 5.039042 5.190351 7.509837 2.441765 9.641782 1.414174 4.329989 5.137204 2.818743 6.612150 7.110494 6.422760 2.446639 2.433272 8.525119 7.326303 1.420808 8.692655 9.237353 1.406027 0.000000 2.117311 3.435740 3.631925 5.796534 6.125147 6.232169 1.110372 2.167940 2.163603 2.691828 2.965471 2.732313 3.406477 2.670732 4.238270 3.901874 4.570095 4.925045 5.074886 4.064369 4.828043 0.000000 3.439328 2.055604 2.604762 6.009916 7.504204 6.364926 2.199196 1.101275 2.832489 2.178007 3.454903 3.902372 3.845281 3.182687 4.684996 5.307304 4.849754 6.150189 5.905322 4.348734 5.051217 2.555751 0.000000 2.494098 3.191891 5.889093 2.642017 6.651611 4.532508 2.792319 3.563128 2.190226 4.721718 4.701193 3.749689 1.092266 3.447698 5.993756 4.435914 2.156563 5.776866 6.458633 3.928935 3.429954 3.758447 4.212486 0.000000 4.070909 4.417338 5.162072 5.312770 8.518940 4.670304 2.721280 3.433568 2.183333 4.532247 5.268483 5.067000 3.444727 1.096012 6.579326 6.231562 3.916216 7.356635 7.518134 2.172134 3.423723 2.466751 3.045816 4.359285 0.000000 4.631929 4.781166 2.604056 9.380934 4.642506 10.550263 4.877034 4.219019 6.368206 2.708301 2.157539 3.429194 7.112826 7.232659 1.095046 3.931306 8.495460 3.439949 2.178919 8.605343 9.156388 4.808066 4.851596 6.797546 6.996519 0.000000 2.611951 5.119615 5.848436 6.575200 2.603690 8.326553 4.054518 4.866926 4.878981 4.704567 3.465986 2.177888 4.887541 6.098346 3.928663 1.092135 6.106669 2.177859 3.460467 7.127243 7.124516 4.296439 5.909988 4.221931 6.436375 5.023351 0.000000 2.456119 0.993505 3.769072 4.981346 6.045790 6.532381 2.575201 2.020962 3.151757 2.778951 3.041962 2.874011 3.141240 4.381737 4.213073 3.939443 4.353984 4.874718 5.005748 5.326927 5.307440 3.590304 2.875783 2.686036 4.862859 4.760498 4.367658 0.000000 5.327216 6.383182 5.008992 10.165977 2.736908 11.692629 6.155581 5.979860 7.582710 4.699094 3.454302 3.923278 8.078140 8.629614 2.174687 3.461911 9.475867 2.194521 1.096755 9.961696 10.331951 6.097894 6.846416 7.532302 8.535054 2.525813 4.362751 5.992209 0.000000 5.824937 5.927928 7.430420 4.617017 10.455626 2.792012 4.700876 5.418432 3.449622 6.769732 7.493903 7.072865 3.933964 2.182632 8.872959 8.125420 3.451388 9.397284 9.741769 1.096891 2.178231 4.766642 4.984072 5.025746 2.502945 9.350754 8.092054 6.313905 10.801148 0.000000 5.945112 6.068644 8.956462 0.993577 10.051157 2.148890 5.765836 6.503207 4.399019 7.938475 8.197579 7.296362 3.241967 4.632600 9.546623 7.926589 1.958644 9.304915 10.052222 3.849387 2.448851 6.518453 6.675729 3.605522 5.709297 10.289378 7.509739 5.882075 11.130185 4.561254 0.000000 5.609552 7.378443 6.829043 10.034866 0.989659 11.814586 6.823730 7.094750 8.030519 6.165816 4.703344 4.402885 8.248378 9.185782 3.922219 3.233749 9.556752 1.984233 2.534659 10.389866 10.549590 6.835327 8.102098 7.555219 9.271991 4.669370 3.577768 6.729938 2.375706 11.298328 10.998254 0.000000 7.024935 7.029049 9.256505 3.681297 11.593818 0.986602 6.239666 6.973595 4.746834 8.461538 9.055296 8.405440 4.438799 4.009694 10.472241 9.297956 3.236224 10.669595 11.214041 2.613699 2.006290 6.609950 6.708272 5.369898 4.746403 11.060682 9.051502 7.228872 12.306915 2.485113 3.108139 12.511254 0.000000 C15H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:14,19,15,20,13,16,9,18,11,21,17,12,10,8,7,5,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:33OOO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s3s8;s10;s1s11;s9;s9;s11;s12;s4s13;s5s16;s15s18;s14;s6s17s20;s7;s8;s13;s14;s15;s16;s2;s19;s20;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6413940 0.1538600 0.1345736 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= 11325 NPrTT= 59130 LenC2= 9638 LenP2D= 31298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.66D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1028.51882137419 -1028.62917974684 -0.110358372647 -1028.73517349618 -0.105993749344 -1025.74545732064 2.989716175542 -1028.49856894587 -2.753111625231 -1028.83736522655 -0.338796280681 -1028.85773342011 -0.020368193553 -1028.85984276872 -0.002109348610 -1028.86061000954 -0.000767240822 -1028.86062097254 -0.000010962997 -1028.86062490587 -0.000003933338 -1028.86064038446 -0.000015478589 -1028.86064060459 -0.000000220123 -1028.86064061324 -0.000000008655 -1028.86064077247 -0.000000159233 -1028.86064077664 -0.000000004170 -1028.86064077686 -0.000000000215 -1028.86064077690 -0.000000000043 -1028.86064077693 -0.000000000027 -1028.86064078 19 1.024160430044e+03 -5.598180685176e+03 1.949526505965e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500027. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 5.52D+02 1.59D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.76D+02 1.99D+00. 99 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 9.45D-01 8.63D-02. 99 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 7.73D-04 1.94D-03. 87 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.72D-07 4.38D-05. 19 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 2.03D-11 6.29D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 4.97D-15 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 505 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.440 -11.861 186.775 -0.431 -14.735 108.653 466.023 -19.907 443.186 -7.408 -47.181 203.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2666.400S 2018-01-30T02:22:00.000+01:00 -18.81744 -18.81594 -18.81505 -18.79100 -18.77446 -18.75738 -9.99786 -9.99208 -9.99069 -9.98423 -9.97838 -9.97231 -9.96786 -9.93200 -9.92886 -9.92884 -9.92565 -9.92325 -9.92217 -9.91589 -9.91021 -0.99746 -0.99536 -0.99496 -0.96536 -0.95389 -0.93675 -0.80183 -0.78963 -0.73725 -0.71432 -0.69793 -0.68761 -0.67491 -0.61726 -0.60280 -0.58173 -0.56853 -0.55933 -0.52485 -0.51582 -0.51135 -0.49165 -0.46968 -0.46426 -0.45578 -0.44189 -0.42662 -0.42311 -0.41147 -0.40140 -0.39661 -0.39079 -0.38886 -0.38370 -0.36908 -0.36326 -0.35838 -0.34995 -0.33929 -0.33327 -0.32578 -0.32388 -0.31842 -0.30597 -0.30436 -0.29690 -0.28920 -0.28140 -0.24959 -0.22799 -0.22226 -0.21900 -0.20163 -0.19101 -0.10103 -0.05524 -0.04290 -0.03473 -0.01614 0.00494 0.01282 0.02274 0.06064 0.06902 0.07778 0.08714 0.09221 0.09420 0.10496 0.12368 0.12635 0.13106 0.13656 0.13950 0.14567 0.15519 0.16758 0.17147 0.17542 0.18182 0.18930 0.20177 0.20975 0.22077 0.22746 0.23480 0.24029 0.25753 0.26039 0.26746 0.27660 0.28707 0.29173 0.29615 0.29865 0.31047 0.32280 0.32675 0.32938 0.33269 0.33387 0.34266 0.34396 0.35892 0.36265 0.37000 0.37660 0.38111 0.38587 0.38964 0.39128 0.39495 0.40218 0.40679 0.41085 0.41332 0.41989 0.43586 0.43775 0.45202 0.45492 0.47084 0.47651 0.48409 0.49913 0.50929 0.51647 0.52153 0.53522 0.55204 0.56362 0.56930 0.60070 0.60106 0.61712 0.62422 0.64046 0.64483 0.66326 0.67032 0.67644 0.69079 0.69681 0.70655 0.72082 0.72788 0.75374 0.75973 0.77978 0.78603 0.82186 0.82445 0.84244 0.85363 0.85901 0.86844 0.87877 0.89373 0.90041 0.91471 0.93994 0.94577 0.97364 0.97721 0.98335 0.99155 0.99476 1.01514 1.02838 1.04561 1.05827 1.09034 1.09934 1.10201 1.11702 1.14121 1.14411 1.16606 1.18092 1.23799 1.25712 1.30695 1.34504 1.36677 1.42412 1.44532 1.66600 1.68742 1.69666 1.73173 1.75197 1.84077 22.23702 22.33969 22.47769 22.52220 22.54654 22.55939 22.56412 22.59502 22.63217 22.64884 22.66881 22.68599 22.70456 22.76074 22.77605 41.49076 41.49505 41.51875 41.52713 41.54126 41.56858 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.290286 -0.405120 -0.206759 -0.434593 -0.416571 -0.484301 -0.291157 -0.251842 0.563706 0.114263 0.203139 0.262485 -0.485776 -0.443256 -0.348589 -0.511653 0.184130 0.333575 -0.409196 -0.335509 0.129715 0.245176 0.279831 0.269560 0.232964 0.278014 0.285827 0.355098 0.230211 0.223059 0.385248 0.363695 0.374911 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O C C C C C C C C C C C C C C C -0.290286 -0.050022 -0.206759 -0.049345 -0.052876 -0.109390 -0.045981 0.027989 0.563706 0.114263 0.203139 0.262485 -0.216216 -0.210291 -0.070576 -0.225826 0.184130 0.333575 -0.178985 -0.112449 0.129715 0.00000 -1.27235950e-01 -5.53838201e-01 -1.29464984e+00 2.78440031e+02 -1.18606973e+01 1.86774863e+02 -4.31401470e-01 -1.47347796e+01 1.08653042e+02 -11.0833 -2.4246 -0.0008 -0.0006 -0.0003 5.5847 13.7077 44.9235 51.7135 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9048 44.9134 51.7085 73.3813 99.1285 135.0319 161.4508 193.0206 211.8392 230.0803 235.1781 240.0306 263.6628 281.3738 287.2640 301.0696 317.5018 351.5613 372.4797 398.5012 434.1328 440.8768 452.9145 459.7807 482.1476 485.2212 528.3256 545.5409 567.6146 610.9136 619.7262 641.4117 666.7964 691.7976 713.2614 727.1651 747.0733 760.3223 764.1642 791.6065 802.1200 818.9213 849.1851 872.7325 894.4589 910.1986 921.7907 962.0915 968.5862 971.3509 1029.8769 1042.0023 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