Gaussian 09 GINC-KIMIK2022 CBGUSER 000216880 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 275.15676099999985 0 1 AuxInfo=1/0/N:16,11,17,18,12,9,15,10,13,14,8,7,6,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.2,13.1,17.4,18.1/rA:35S1P4OOOO1NN2CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;;s7;s2;s3;s9;s4;s5s10;s6s7s13;s8s10;s12;s7;s5;s9;s9;s11;s11;s11;s12;s12;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6907.inp" -scrdir="/scratch/" chk=000216880.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 000216880 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 32 31 16 16 16 16 14 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 1 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 4 5 5 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 15 16 16 16 17 17 17 18 18 18 2 3 4 9 10 12 13 18 14 8 14 17 15 11 19 20 13 15 21 22 23 16 24 25 14 26 27 28 29 30 31 32 33 34 35 1.9136 1.6994 1.64 1.8603 1.3739 1.4685 1.3689 1.4578 1.2195 1.349 1.434 1.4882 1.3206 1.5168 1.1134 1.1125 1.3773 1.4506 1.1006 1.1018 1.1 1.516 1.1111 1.1067 1.4798 1.0985 1.0961 1.0981 1.0995 1.108 1.1042 1.1037 1.0924 1.0956 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 1 1 1 3 3 4 2 2 13 8 8 14 7 2 2 2 11 11 19 3 3 13 9 9 9 21 21 22 4 4 4 16 16 24 5 5 10 6 6 7 8 8 10 12 12 12 27 27 28 7 7 7 30 30 31 5 5 5 33 33 34 2 2 2 2 2 2 3 4 5 7 7 7 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 9 4 9 9 10 12 18 14 17 17 15 11 19 20 19 20 20 13 15 15 21 22 23 22 23 23 16 24 25 24 25 25 10 14 14 7 13 13 10 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 112.286 117.5619 120.745 103.2357 100.1927 100.0604 115.7924 118.0395 116.9248 125.5232 114.8596 119.5077 118.967 109.9438 109.4139 109.4797 111.0429 111.2266 105.636 121.7145 119.0672 118.9743 110.2559 113.2207 112.9921 106.0495 106.1623 107.6894 102.6632 107.3254 110.9864 112.428 112.1551 110.8973 117.9907 121.7793 120.0904 119.0355 127.0482 113.9061 122.5162 117.4032 120.0806 111.2831 111.4962 110.979 108.13 108.0895 106.6717 109.3682 110.6394 110.5988 108.6846 109.0274 108.4796 110.151 101.1741 110.0962 111.6927 111.2167 112.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 9 1 3 9 1 1 1 3 3 3 4 4 4 2 2 2 2 2 18 18 13 13 13 14 17 8 8 17 17 8 8 8 14 14 14 7 7 2 2 2 19 19 19 20 20 20 3 3 15 15 3 3 13 13 4 4 4 24 24 24 25 25 25 5 5 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 10 10 12 12 12 13 13 18 18 18 8 8 14 14 14 14 17 17 17 17 17 17 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 10 10 10 12 12 12 11 19 20 11 19 20 11 19 20 13 15 16 24 25 10 14 33 34 35 15 15 6 13 6 13 30 31 32 30 31 32 10 26 21 22 23 21 22 23 21 22 23 5 14 5 14 8 26 8 26 27 28 29 27 28 29 27 28 29 6 7 6 7 20.5439 -107.053 149.9664 -38.3723 85.8368 -171.0806 47.9041 170.1047 -74.5682 -75.825 46.3755 161.7027 178.6201 -59.1793 56.1479 102.9191 -82.8149 164.5853 -76.7483 44.5743 151.1459 -33.1468 -57.1385 -175.4214 65.8687 -1.6205 -177.7751 -179.7938 1.288 -3.8032 177.2786 -170.6417 69.6704 -50.5554 12.9541 -106.7338 133.0405 0.5112 -179.5338 -178.7216 -60.1017 62.6647 60.0492 178.6691 -58.5645 -57.2884 61.3315 -175.902 -11.0125 173.2048 174.7164 -1.0663 -173.62 6.4262 0.8048 -179.149 172.9291 -66.2516 52.5145 57.9091 178.7283 -62.5055 -67.8731 52.9461 171.7123 5.6794 -175.5055 -178.7017 0.1134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 210 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 35 35 35 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= 55705 LenC2= 10049 LenP2D= 30854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.39D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00210 0.00247 0.00305 0.00519 0.00548 0.00868 0.00932 0.01309 0.01691 0.01857 0.01931 0.02039 0.02203 0.02239 0.02494 0.03713 0.04047 0.04629 0.04842 0.05579 0.05625 0.05635 0.05771 0.05820 0.05847 0.06719 0.07098 0.07497 0.08339 0.09950 0.10495 0.10829 0.11410 0.12132 0.13366 0.13714 0.15080 0.15664 0.15888 0.15932 0.15993 0.16001 0.16023 0.16040 0.16051 0.16168 0.16781 0.17384 0.17556 0.18522 0.20950 0.21775 0.22080 0.22275 0.22302 0.23519 0.23715 0.24762 0.24917 0.25352 0.26274 0.26975 0.28908 0.30699 0.30813 0.31188 0.32254 0.32357 0.32580 0.32949 0.33090 0.33138 0.33484 0.33655 0.33693 0.33763 0.33827 0.33883 0.33915 0.34038 0.34079 0.34165 0.34252 0.34523 0.35606 0.36348 0.37102 0.38274 0.39106 0.44527 0.45349 0.47330 0.48544 0.50226 0.55205 0.59868 0.68209 0.94424 RFO step: Lambda=-2.04538817D-07. 1 2 3 0.00198192 0.00000292 0.00000000 0.00000138 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 3.90650 3.41816 3.26567 3.52081 2.63963 2.82771 2.60996 2.81509 2.41348 2.60855 2.69100 2.78889 2.53329 2.90676 2.08557 2.08526 2.64920 2.71061 2.08680 2.08686 2.08492 2.88335 2.08731 2.09219 2.78423 2.06432 2.08984 2.08503 2.08516 2.08272 2.08471 2.07559 2.08754 2.07853 2.07837 1.98276 2.04128 2.11516 1.84596 1.70100 1.72733 2.14907 2.09457 2.09279 2.21492 2.01605 2.05035 2.02607 1.96281 1.84067 1.84658 1.95850 1.95535 1.89256 2.12413 2.07733 2.07963 1.91098 1.94459 1.93858 1.88736 1.88695 1.89376 1.85316 1.87956 1.89681 1.96181 1.95654 1.91246 2.06521 2.12901 2.08528 2.09376 2.19514 1.99424 2.16436 2.02025 2.09849 1.91239 1.93727 1.93379 1.89261 1.89211 1.89460 1.91915 1.92357 1.87010 1.88179 1.93907 1.93063 1.90676 1.81796 1.92811 1.92179 1.92866 1.95731 0.45710 -1.80482 2.70585 -0.69935 1.52796 -3.00228 0.94516 3.08499 -1.19474 -1.20960 0.93024 2.93369 -3.08308 -0.94324 1.06021 1.67079 -1.54090 2.92261 -1.25566 0.81474 2.56999 -0.66428 -1.15311 3.07709 0.97204 -0.03058 -3.10437 -3.06539 0.06602 0.00723 3.13864 -2.23159 1.97943 -0.12224 0.97110 -1.10106 3.08045 -0.01663 3.13880 -3.09265 -1.00569 1.10784 1.11856 -3.07766 -0.96413 -1.01529 1.07167 -3.09799 -0.14228 3.08960 3.06951 0.01820 -3.05188 0.07529 0.02143 -3.13460 3.12466 -1.06872 1.03766 1.07380 -3.11958 -1.01321 -1.08965 1.00015 3.10653 0.02652 -3.10420 3.07441 -0.05631 0.00000 -0.00007 -0.00005 -0.00002 -0.00006 -0.00001 -0.00004 0.00000 -0.00003 -0.00004 -0.00010 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00004 0.00000 -0.00001 -0.00004 -0.00011 0.00002 0.00009 -0.00011 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00006 0.00005 0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00005 0.00001 -0.00004 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00011 0.00001 -0.00008 -0.00002 -0.00016 -0.00010 -0.00003 -0.00004 0.00002 -0.00008 -0.00016 -0.00010 0.00003 -0.00005 0.00001 0.00001 0.00000 0.00005 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00011 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00008 -0.00012 0.00001 -0.00001 0.00002 -0.00004 0.00006 0.00010 -0.00033 0.00011 0.00006 0.00008 -0.00011 -0.00041 0.00007 0.00024 -0.00034 -0.00002 -0.00011 0.00005 0.00009 0.00006 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-0.00009 0.00012 0.00001 0.00012 0.00000 -0.00007 0.00000 0.00013 -0.00003 0.00001 -0.00002 0.00002 0.00008 -0.00006 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00004 -0.00006 0.00000 -0.00007 0.00013 -0.00003 -0.00037 0.00028 0.00003 -0.00007 -0.00018 0.00003 -0.00006 0.00001 0.00003 0.00004 -0.00008 0.00001 -0.00003 0.00008 0.00001 0.00001 -0.00014 0.00013 0.00002 -0.00001 -0.00007 0.00002 -0.00002 0.00005 0.00003 0.00001 -0.00008 0.00003 0.00004 -0.00001 0.00001 0.00000 0.00004 -0.00009 -0.00007 0.00002 0.00005 -0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00003 0.00002 0.00008 0.00008 0.00013 -0.00019 0.00003 -0.00012 0.00012 -0.00007 0.00009 -0.00005 -0.00022 0.00014 -0.00173 -0.00155 -0.00161 -0.00116 -0.00147 -0.00124 0.00121 0.00127 0.00127 0.00109 0.00114 0.00115 0.00140 0.00146 0.00146 0.00204 0.00218 0.00036 0.00037 0.00036 0.00125 0.00068 0.00098 0.00102 0.00085 -0.00033 0.00005 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2.08758 2.07846 2.07838 1.98265 2.04147 2.11524 1.84526 1.70140 1.72742 2.14908 2.09428 2.09241 2.21494 2.01629 2.05004 2.02609 1.96262 1.84073 1.84664 1.95864 1.95534 1.89251 2.12381 2.07768 2.07960 1.91103 1.94451 1.93857 1.88731 1.88700 1.89379 1.85315 1.87940 1.89682 1.96189 1.95657 1.91251 2.06530 2.12892 2.08524 2.09351 2.19534 1.99428 2.16432 2.02032 2.09846 1.91226 1.93733 1.93380 1.89265 1.89211 1.89462 1.91903 1.92384 1.87023 1.88127 1.93941 1.93052 1.90669 1.81791 1.92804 1.92179 1.92857 1.95760 0.45460 -1.80693 2.70366 -0.70092 1.52578 -3.00415 0.94613 3.08606 -1.19368 -1.20885 0.93108 2.93453 -3.08171 -0.94178 1.06167 1.67372 -1.53786 2.92262 -1.25565 0.81472 2.57035 -0.66444 -1.15445 3.07581 0.97050 -0.03112 -3.10404 -3.06440 0.06679 0.00736 3.13855 -2.23244 1.97912 -0.12267 0.97102 -1.10060 3.08080 -0.01671 3.13885 -3.09222 -1.00533 1.10819 1.11896 -3.07734 -0.96382 -1.01492 1.07196 -3.09770 -0.14278 3.08961 3.06888 0.01809 -3.05158 0.07545 0.02181 -3.13434 3.12450 -1.06888 1.03757 1.07379 -3.11959 -1.01314 -1.08980 1.00001 3.10646 0.02640 -3.10407 3.07376 -0.05671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000025 0.007883 0.001982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.230903e-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 2 2 2 3 4 5 5 6 7 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 15 16 16 16 17 17 17 18 18 18 2 3 4 9 10 12 13 18 14 8 14 17 15 11 19 20 13 15 21 22 23 16 24 25 14 26 27 28 29 30 31 32 33 34 35 2.0672 1.8088 1.7281 1.8631 1.3968 1.4964 1.3811 1.4897 1.2772 1.3804 1.424 1.4758 1.3406 1.5382 1.1036 1.1035 1.4019 1.4344 1.1043 1.1043 1.1033 1.5258 1.1046 1.1071 1.4734 1.0924 1.1059 1.1033 1.1034 1.1021 1.1032 1.0984 1.1047 1.0999 1.0998 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 1 1 1 3 3 4 2 2 13 8 8 14 7 2 2 2 11 11 19 3 3 13 9 9 9 21 21 22 4 4 4 16 16 24 5 5 10 6 6 7 8 8 10 12 12 12 27 27 28 7 7 7 30 30 31 5 5 5 33 33 34 2 2 2 2 2 2 3 4 5 7 7 7 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 9 4 9 9 10 12 18 14 17 17 15 11 19 20 19 20 20 13 15 15 21 22 23 22 23 23 16 24 25 24 25 25 10 14 14 7 13 13 10 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 113.6035 116.9566 121.1899 105.7658 97.4602 98.969 123.1329 120.0099 119.9078 126.9058 115.5109 117.4761 116.0852 112.4609 105.4626 105.8012 112.214 112.0333 108.4356 121.7038 119.0222 119.1541 109.4912 111.4166 111.0722 108.1379 108.1144 108.5043 106.1784 107.6909 108.6792 112.4037 112.1014 109.5761 118.3277 121.9832 119.478 119.9635 125.7722 114.2614 124.0089 115.7518 120.2346 109.5721 110.9972 110.7979 108.4388 108.41 108.5527 109.9593 110.2122 107.1488 107.8183 111.1004 110.6171 109.2495 104.1617 110.4725 110.1103 110.5038 112.1458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 1 4 9 1 3 9 1 1 1 3 3 3 4 4 4 2 2 2 2 2 18 18 13 13 13 14 17 8 8 17 17 8 8 8 14 14 14 7 7 2 2 2 19 19 19 20 20 20 3 3 15 15 3 3 13 13 4 4 4 24 24 24 25 25 25 5 5 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 10 10 12 12 12 13 13 18 18 18 8 8 14 14 14 14 17 17 17 17 17 17 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 10 10 10 12 12 12 11 19 20 11 19 20 11 19 20 13 15 16 24 25 10 14 33 34 35 15 15 6 13 6 13 30 31 32 30 31 32 10 26 21 22 23 21 22 23 21 22 23 5 14 5 14 8 26 8 26 27 28 29 27 28 29 27 28 29 6 7 6 26.19 -103.4088 155.034 -40.0696 87.5456 -172.0181 54.1535 176.7571 -68.4536 -69.3048 53.2988 168.0881 -176.6473 -54.0438 60.7455 95.7295 -88.2871 167.4532 -71.9442 46.6811 147.2495 -38.0602 -66.0684 176.3042 55.694 -1.752 -177.8676 -175.6341 3.7825 0.4144 179.831 -127.8606 113.4132 -7.0039 55.6399 -63.0863 176.4965 -0.953 179.8401 -177.1961 -57.6218 63.4744 64.089 -176.3367 -55.2405 -58.172 61.4023 -177.5015 -8.1518 177.0213 175.8699 1.043 -174.8596 4.3137 1.2277 -179.5991 179.03 -61.233 59.4536 61.524 -178.739 -58.0525 -62.4324 57.3046 177.9911 1.5195 -177.8575 176.1505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.15676099999985 AuxInfo=1/0/N:16,11,17,18,12,9,15,10,13,14,8,7,6,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.2,13.1,17.4,18.1/rA:35S1P4OOOO1NN2CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;;s7;s2;s3;s9;s4;s5s10;s6s7s13;s8s10;s12;s7;s5;s9;s9;s11;s11;s11;s12;s12;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.913595 0.000000 3.002718 1.699406 0.000000 3.042344 1.640038 2.618006 0.000000 4.469305 3.671859 2.751682 3.474488 0.000000 5.884554 5.866675 4.809461 6.127007 2.943462 0.000000 4.844603 5.163907 4.120726 6.021238 3.721932 2.289304 0.000000 4.175190 4.593252 3.651960 5.758127 4.194270 3.546507 1.348999 0.000000 3.280572 1.860275 2.732667 2.686309 5.156057 7.465265 6.595677 5.820576 0.000000 3.114673 2.609067 1.373863 3.518580 2.353767 3.622904 2.753991 2.430525 3.962546 0.000000 3.585533 2.772420 3.291855 4.042529 5.997545 7.895179 6.611266 5.593855 1.516816 4.275559 0.000000 3.384004 2.666574 3.391271 1.468526 3.096496 5.558892 5.853342 5.871352 4.095932 3.814733 5.349592 0.000000 3.986801 3.544816 2.402851 3.945936 1.368859 2.418946 2.442527 2.829114 5.061730 1.377254 5.576339 3.784770 0.000000 4.858558 4.842013 3.748394 5.331304 2.489402 1.219467 1.433994 2.474693 6.394073 2.475925 6.727922 4.981365 1.479785 0.000000 3.261946 3.377089 2.434763 4.647534 3.679339 4.035528 2.299835 1.320572 4.509100 1.450568 4.338202 4.996217 2.436497 2.821972 0.000000 4.695386 3.876299 4.680244 2.330453 4.205551 6.750134 7.296536 7.373713 4.901393 5.251943 6.312200 1.516026 5.134084 6.318012 6.484909 0.000000 6.056775 6.591775 5.605385 7.443187 5.000949 2.769418 1.488151 2.392131 8.031115 4.239895 7.952209 7.157790 3.829098 2.524499 3.620732 8.574638 0.000000 5.903564 5.098188 4.078560 4.719931 1.457831 2.775743 4.303031 5.082707 6.484421 3.618725 7.345794 4.184832 2.409629 2.901823 4.817689 4.992809 5.327862 0.000000 4.183966 2.465206 2.807687 2.882238 5.078358 7.558761 6.879818 6.205827 1.113413 4.164035 2.180191 4.331502 5.145188 6.545386 4.891617 4.989056 8.348867 6.267022 0.000000 3.631522 2.465473 3.693186 2.856545 5.872464 8.287589 7.504183 6.751633 1.112498 4.892495 2.181810 4.226376 5.909832 7.255873 5.463582 4.762877 8.926650 7.193829 1.773428 0.000000 4.626089 3.761341 4.246085 4.842701 6.946846 8.915912 7.626651 6.581577 2.160579 5.294154 1.100633 6.226046 6.583006 7.752803 5.344215 7.042383 8.954700 8.249390 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2.200599 4.157301 5.198534 7.288598 4.142430 8.100993 4.935665 2.770088 2.755737 5.149211 5.686623 4.891906 1.099825 7.010422 7.998449 9.015825 8.506474 7.646105 3.831801 5.435215 6.183622 5.638755 6.755517 5.562824 4.710310 4.958036 5.923362 1.811367 1.825227 0.000000 0.4602501 0.2403522 0.1887496 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= 222 222 223 223 223 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 55705 LenC2= 9938 LenP2D= 30315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.49D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1539.27889431256 -1539.39599847599 -0.117104163425 -1539.43678721388 -0.040788737891 -1538.37813762996 1.058649583921 -1539.67277067741 -1.294633047448 -1539.71972008273 -0.046949405323 -1539.74444122278 -0.024721140049 -1539.74589519538 -0.001453972598 -1539.74650642578 -0.000611230403 -1539.74652407734 -0.000017651560 -1539.74661380237 -0.000089725026 -1539.74661166349 0.000002138877 -1539.74661500031 -0.000003336819 -1539.74661494908 0.000000051230 -1539.74661519389 -0.000000244816 -1539.74661520599 -0.000000012094 -1539.74661520644 -0.000000000455 -1539.74661520657 -0.000000000124 -1539.74661520656 0.000000000002 -1539.74661520658 -0.000000000012 -1539.74661521 20 1.535158165872e+03 -7.139951361861e+03 2.309458717173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.98327991e-01 -1.19124113e-01 7.11661782e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 15 8 8 8 8 7 7 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 -0.018129821 0.023992577 -0.076105717 0.047798441 0.024359642 0.049744840 -0.013219385 -0.000004988 0.024059390 0.018994816 -0.023679398 0.002684319 0.001367321 0.004894051 -0.001197275 -0.036468457 -0.067180838 -0.005889675 -0.007501682 -0.007740561 -0.002044557 -0.007139651 0.024740238 -0.006704250 0.008678116 -0.004274092 0.005265945 -0.028772567 0.020479302 0.001735124 -0.000030420 0.017161108 0.002178199 0.003190419 -0.018343060 0.003970377 -0.009443454 0.001827523 -0.006658303 0.027898068 0.057944874 0.002617179 0.014756600 -0.006883977 0.008304331 0.004195186 -0.007343663 -0.001973530 -0.003096347 -0.006054046 0.002305691 0.007433625 -0.016292985 -0.001903260 -0.005081249 -0.002176435 -0.006529719 -0.007207025 -0.002198858 -0.002922839 0.002767959 0.000878713 0.002437927 -0.000614294 -0.002266234 -0.002993723 -0.003357249 -0.002356768 0.000923207 0.003665827 0.001329835 -0.005352360 -0.000763844 0.001463808 0.000947082 -0.003048035 -0.003409900 -0.000218776 -0.001824218 -0.005371847 -0.003137293 0.002111680 0.002484755 -0.003122693 -0.002110759 -0.000568578 0.003341109 0.005323861 0.003809910 -0.000000994 0.002518755 0.000258722 0.000603183 0.004512783 0.000504880 0.001170037 -0.004043104 -0.000508877 0.006171342 -0.001994689 -0.007089942 0.005016386 -0.001367208 -0.002384889 0.003279296 0.076105717 0.016364614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1539.78411697390 -1539.78416465495 -0.000047681052 -1539.78416165319 0.000003001767 -1539.78416522536 -0.000003572173 -1539.78416522778 -0.000000002418 -1539.78416528619 -0.000000058415 -1539.78416528917 -0.000000002977 -1539.78416528943 -0.000000000263 -1539.78416528948 -0.000000000047 -1539.78416528946 0.000000000020 -1539.78416529 10 1.533923197209e+03 -7.022871970580e+03 2.251832516255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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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 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74113 1.22723 0.97882 1.00913 1.07808 0.92589 1.80381 1.80277 1.78655 0.21108 0.21148 0.21354 0.75248 0.73658 0.53784 0.89933 0.88196 0.44156 0.74237 1.22710 0.95678 1.02421 1.02200 0.53088 1.82691 1.82816 1.83160 0.16694 0.16619 0.16306 0.50886 0.53195 0.60428 0.42762 0.34971 0.37010 1.13240 0.85934 0.94066 0.93642 0.96669 1.31629 1.12497 0.25397 0.50133 0.44104 1.13248 0.85933 0.94173 0.96487 1.19343 0.98586 1.20438 0.47477 0.28304 0.43525 1.13230 0.85941 0.94024 0.91133 1.17881 1.01970 1.23556 0.39284 0.19580 0.41949 1.13252 0.85919 0.96965 0.87270 1.20496 1.08069 1.09088 0.39698 0.28862 0.41051 1.15935 0.83089 0.84016 0.71524 0.99278 0.92636 1.10616 0.16803 0.06749 0.37965 1.16002 0.83001 0.91319 0.78250 0.99815 0.93801 0.89983 0.09811 0.09027 0.26831 1.17426 0.81425 0.71838 0.73931 0.90181 0.88182 0.90273 0.18928 0.10542 0.18717 1.17440 0.81400 0.76677 0.32635 0.77893 0.93469 0.83207 -0.03757 -0.03441 0.17131 1.17422 0.81441 0.72314 0.68493 0.92905 0.84392 0.93870 0.20724 0.10937 0.21182 1.17445 0.81421 0.74929 0.61994 0.94830 0.74678 0.87580 0.12978 0.02605 0.13417 1.17439 0.81395 0.76855 0.33719 0.87721 0.83584 0.83367 0.07439 -0.06141 0.19398 1.17446 0.81405 0.78601 0.20886 0.88555 0.83108 0.80097 0.09579 0.01416 0.17094 1.17434 0.81411 0.76437 0.52834 0.85245 0.95842 0.80230 0.10118 0.17131 0.21532 1.17423 0.81437 0.72705 0.67733 0.89558 0.89121 0.93029 0.16790 0.16203 0.22262 1.17425 0.81436 0.74098 0.68542 0.76205 0.98835 0.94115 0.08073 0.20043 0.19475 1.17438 0.81428 0.75080 0.69997 0.95558 0.75980 0.90817 0.17922 0.10914 0.16473 0.50302 0.21448 0.50427 0.22106 0.50865 0.25851 0.50657 0.25280 0.50788 0.25154 0.51079 0.22797 0.51105 0.25978 0.50908 0.22695 0.50651 0.28255 0.50882 0.26184 0.50872 0.26169 0.50743 0.24155 0.50745 0.23783 0.50780 0.24353 0.51213 0.26171 0.51394 0.25903 0.50296 0.20775 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S P O O O O N N 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 -0.239271 0.721260 -0.473106 -0.475127 -0.285469 -0.306699 -0.186117 0.021602 -0.614435 0.273474 -0.636801 -0.218767 0.152243 0.218146 -0.382140 -0.662609 -0.582464 -0.516071 0.282500 0.274671 0.232841 0.240626 0.240579 0.261241 0.229167 0.263962 0.210937 0.229341 0.229594 0.251023 0.254722 0.248666 0.226157 0.227035 0.289288 0.00000 5.34889185e-01 -1.62984887e-01 1.03385593e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3596 -0.4143 2.6278 2.9875 -113.1510 -115.3677 -124.3650 -2.6667 4.2690 3.4996 4.4769 2.2602 -6.7371 -2.6667 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AuxInfo=1/0/N:16,11,17,18,12,9,15,10,13,14,8,7,6,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.2,13.1,17.4,18.1/rA:35S1P4OOOO1NN2CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;;s7;s2;s3;s9;s4;s5s10;s6s7s13;s8s10;s12;s7;s5;s9;s9;s11;s11;s11;s12;s12;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000216880 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H17N2O4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.15676099999985 0 1 AuxInfo=1/0/N:16,11,17,18,12,9,15,10,13,14,8,7,6,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.2,13.1,17.4,18.1/rA:35S1P4OOOO1NN2CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;;s7;s2;s3;s9;s4;s5s10;s6s7s13;s8s10;s12;s7;s5;s9;s9;s11;s11;s11;s12;s12;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10534.inp" -scrdir="/scratch/" chk=000216880-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216880 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 32 31 16 16 16 16 14 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 1 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000870 0.000136 0.091122 0.028871 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.437667e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1697.3320278374 230 524 230 77 77 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.15676099999985 AuxInfo=1/0/N:16,11,17,18,12,9,15,10,13,14,8,7,6,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.2,13.1,17.4,18.1/rA:35S1P4OOOO1NN2CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;;s7;s2;s3;s9;s4;s5s10;s6s7s13;s8s10;s12;s7;s5;s9;s9;s11;s11;s11;s12;s12;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.067233 0.000000 3.246487 1.808814 0.000000 3.240171 1.728116 2.820782 0.000000 4.777209 3.764243 2.796692 3.582989 0.000000 6.284595 6.041158 4.886322 6.282451 2.954719 0.000000 5.352525 5.399585 4.142785 6.272036 3.725812 2.340012 0.000000 4.727437 4.882700 3.690639 6.080011 4.247893 3.637983 1.380383 0.000000 3.425485 1.863132 2.760107 2.731583 5.158343 7.571912 6.754651 6.038977 0.000000 3.541207 2.825764 1.396831 3.780101 2.389631 3.681516 2.750353 2.450634 4.076597 0.000000 3.821493 2.833216 3.263146 4.144723 6.003876 8.041340 6.797958 5.827411 1.538192 4.366413 0.000000 3.615641 2.795021 3.650343 1.496361 3.322414 5.791326 6.205436 6.287248 4.176741 4.164042 5.509037 0.000000 4.395567 3.718320 2.444305 4.145823 1.381130 2.449869 2.433680 2.869479 5.138270 1.401894 5.653680 4.095930 0.000000 5.287848 5.022983 3.779817 5.524688 2.496783 1.277161 1.424018 2.508802 6.491242 2.483722 6.845043 5.280621 1.473352 0.000000 3.772896 3.639908 2.439816 4.939900 3.698768 4.097745 2.308660 1.340562 4.702856 1.434391 4.537884 5.365636 2.445816 2.825946 0.000000 4.963194 4.053197 4.952454 2.416502 4.386145 6.915358 7.605629 7.766313 5.047374 5.576694 6.517691 1.525805 5.395827 6.564891 6.840899 0.000000 6.572341 6.827529 5.617177 7.680471 4.968923 2.750312 1.475819 2.416252 8.202681 4.225454 8.172385 7.489856 3.792366 2.478937 3.635541 8.859983 0.000000 6.249281 5.179813 4.137706 4.752437 1.489682 2.907650 4.396711 5.207647 6.438123 3.694556 7.317468 4.330823 2.485634 3.020409 4.890907 5.047213 5.381596 0.000000 4.293539 2.405346 2.791155 2.793255 4.948544 7.537066 6.920251 6.326523 1.103637 4.186019 2.206280 4.270453 5.101246 6.519060 4.999384 4.976821 8.390408 6.063082 0.000000 3.651774 2.410097 3.717959 2.861699 5.880423 8.379877 7.658519 6.964275 1.103474 5.001838 2.203906 4.255802 5.986052 7.347594 5.646090 4.899296 9.096142 7.147927 1.790509 0.000000 4.836544 3.805936 4.226868 4.903792 6.928968 9.048612 7.809137 6.816773 2.172330 5.379348 1.104289 6.339588 6.645120 7.857734 5.544983 7.196232 9.175060 8.175583 2.568770 2.528264 0.000000 3.359454 3.027438 3.714051 4.504008 6.417688 8.237266 6.837851 5.775688 2.196830 4.615707 1.104318 5.732155 5.944388 7.021646 4.564273 6.822454 8.142736 7.818609 3.124212 2.577669 1.788361 0.000000 4.117683 3.073461 2.856652 4.484935 5.636453 7.459344 6.094290 5.089227 2.191722 3.803249 1.103295 5.778986 5.129880 6.234660 3.837634 6.897676 7.441522 6.893692 2.537102 3.118875 1.787268 1.791689 0.000000 3.972465 3.104959 3.390174 2.112740 2.324842 4.776614 5.428889 5.698534 4.623059 3.621976 5.848359 1.104559 3.245104 4.367733 4.906455 2.198363 6.675051 3.265162 4.599343 4.930457 6.738525 6.131689 5.914189 0.000000 3.048391 2.925486 4.023427 2.127445 3.884666 5.954714 6.201596 6.222709 4.469176 4.377676 5.664453 1.107141 4.398187 5.423763 5.375956 2.196591 7.411695 4.998308 4.813037 4.461236 6.553264 5.672354 5.997678 1.807013 0.000000 3.639845 3.614879 2.677786 5.154188 4.582014 5.188200 3.288087 2.064687 4.348727 2.197458 3.863413 5.799338 3.437382 3.917918 1.092393 7.266538 4.479980 5.840363 4.777166 5.281173 4.827140 3.774787 3.139701 5.520544 5.755886 0.000000 5.563534 4.918970 5.722513 3.390636 4.698786 6.921752 7.867195 8.180168 6.079530 6.143306 7.514401 2.163702 5.758066 6.755567 7.389860 1.105895 9.009752 5.170212 6.039874 5.947876 8.240535 7.758813 7.855305 2.546284 2.549088 7.913948 0.000000 5.038477 4.248556 5.455213 2.677344 5.331193 7.879448 8.383246 8.408338 4.992011 6.223051 6.472699 2.179891 6.232035 7.441964 7.405982 1.103349 9.666153 6.096214 5.022820 4.605330 7.056562 6.713521 7.016737 3.113330 2.537063 7.696539 1.792275 0.000000 5.639295 4.368452 5.006789 2.659418 4.338885 7.042964 7.835606 8.031933 5.121438 5.720042 6.626024 2.177436 5.487061 6.720259 7.074556 1.103422 9.121228 4.794047 4.811408 5.049238 7.219629 7.096766 6.939909 2.541859 3.111191 7.521721 1.792010 1.791550 0.000000 7.438997 7.469117 6.105237 8.199016 5.157369 2.672865 2.122068 3.192940 8.789347 4.739665 8.804360 7.991244 4.115145 2.736289 4.321185 9.282825 1.102126 5.277443 8.853085 9.723134 9.770856 8.884922 8.013622 7.086656 8.033251 5.209276 9.405441 10.159066 9.437718 0.000000 6.630675 7.103335 6.099759 7.848924 5.196949 2.770465 2.126042 3.107802 8.632123 4.713905 8.706070 7.466833 4.151180 2.793549 4.240851 8.802429 1.103181 5.587868 8.882803 9.444840 9.752217 8.600181 8.075481 6.660689 7.276773 5.099088 8.831762 9.608627 9.158728 1.782074 0.000000 6.794234 7.184553 5.996287 8.230637 5.795638 3.822312 2.083345 2.406272 8.437766 4.653039 8.208978 8.170455 4.516310 3.373415 3.744265 9.599491 1.098354 6.329565 8.697618 9.346557 9.178067 8.098796 7.438092 7.437974 8.035575 4.372006 9.815925 10.339728 9.888695 1.814566 1.810167 0.000000 6.820056 5.565127 4.266333 5.265296 2.127094 3.304656 4.559027 5.306889 6.587115 3.875283 7.353617 5.105952 2.823540 3.325716 4.995189 5.803921 5.525635 1.104678 6.085380 7.387526 8.135731 7.959091 6.815153 4.106893 5.848119 5.900961 6.044125 6.814127 5.408507 5.277080 5.918166 6.409113 0.000000 6.522907 5.343773 4.586939 4.557576 2.056869 3.867648 5.410595 6.161436 6.540438 4.411419 7.601816 3.999258 3.332994 4.022679 5.719093 4.401352 6.415743 1.099910 6.100949 7.121290 8.408455 8.141697 7.308627 3.000424 4.788434 6.604596 4.449262 5.478634 4.027998 6.341556 6.543340 7.372366 1.807112 0.000000 6.658865 5.880957 4.853625 5.544514 2.138890 2.200599 4.157301 5.198534 7.288598 4.142431 8.100994 4.935666 2.770087 2.755737 5.149212 5.686623 4.891906 1.099826 7.010422 7.998450 9.015826 8.506474 7.646106 3.831802 5.435215 6.183622 5.638755 6.755518 5.562825 4.710311 4.958035 5.923362 1.811368 1.825227 0.000000 C10H17N2O4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.15676099999985 AuxInfo=1/0/N:16,11,17,18,12,9,15,10,13,14,8,7,6,5,4,3,2,1/CRV:7.3,8.3,9.3,10.3,11.2,13.1,17.4,18.1/rA:35S1P4OOOO1NN2CC3CCC3C3C3CCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;;s7;s2;s3;s9;s4;s5s10;s6s7s13;s8s10;s12;s7;s5;s9;s9;s11;s11;s11;s12;s12;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4602501 0.2403522 0.1887496 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= 55705 LenC2= 9938 LenP2D= 30315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.49D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1539.29885602545 -1539.34159816751 -0.042742142063 -1539.22040758231 0.121190585203 -1538.55138918800 0.669018394306 -1538.55093889922 0.000450288780 -1538.85247753812 -0.301538638903 -1538.82163605356 0.030841484566 -1535.48337328044 3.338262773120 -1539.46390899279 -3.980535712353 -1539.63345241247 -0.169543419677 -1539.51708916443 0.116363248039 -1539.76660000505 -0.249510840618 -1539.77986618822 -0.013266183176 -1539.78366175001 -0.003795561788 -1539.78391811960 -0.000256369584 -1539.78392462815 -0.000006508553 -1539.78393237138 -0.000007743235 -1539.78393297648 -0.000000605096 -1539.78393314250 -0.000000166018 -1539.78393316005 -0.000000017552 -1539.78393316194 -0.000000001885 -1539.78393316227 -0.000000000337 -1539.78393316234 -0.000000000070 -1539.78393316 23 1.533924017662e+03 -7.022873629195e+03 2.251833650533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036405. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 5.00D+02 1.48D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 4.12D+02 4.18D+00. 105 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.32D+00 8.28D-02. 105 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 6.54D-04 2.08D-03. 72 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 9.24D-08 2.85D-05. 9 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 8.51D-12 3.31D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.40D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 504 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.085 -4.486 202.830 -12.361 -10.300 142.440 362.920 -18.260 421.819 -42.160 -52.303 300.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2558.400S 2017-11-21T21:34:19.000+01:00 -88.05955 -76.48471 -18.81187 -18.80669 -18.79709 -18.74238 -14.09101 -14.05517 -10.01466 -9.99281 -9.99153 -9.95179 -9.95142 -9.94921 -9.93682 -9.93264 -9.90758 -9.89404 -7.66015 -6.45586 -5.68635 -5.67303 -5.67252 -4.67325 -4.67273 -4.66953 -0.99556 -0.97343 -0.96771 -0.94024 -0.92869 -0.79265 -0.74969 -0.73298 -0.69307 -0.66787 -0.65918 -0.65718 -0.60591 -0.59657 -0.57812 -0.56012 -0.52473 -0.51464 -0.48832 -0.47411 -0.44283 -0.44040 -0.43592 -0.42387 -0.41946 -0.41254 -0.40733 -0.39899 -0.39078 -0.37599 -0.37203 -0.36817 -0.35736 -0.35604 -0.34717 -0.34279 -0.33231 -0.33028 -0.32809 -0.32053 -0.31404 -0.29966 -0.28602 -0.28000 -0.26077 -0.25025 -0.24004 -0.21442 -0.21227 -0.21027 -0.19948 -0.09596 -0.06527 -0.04369 -0.02364 -0.00911 0.02374 0.04162 0.05836 0.07292 0.08223 0.09341 0.09605 0.10140 0.10348 0.10625 0.11531 0.12192 0.13165 0.14565 0.15030 0.15209 0.15696 0.16803 0.16953 0.17101 0.17189 0.17462 0.17491 0.18253 0.18832 0.19217 0.19736 0.20046 0.21939 0.22486 0.23099 0.24163 0.24646 0.25436 0.26337 0.26794 0.27216 0.27327 0.28109 0.28431 0.28564 0.29430 0.30121 0.30621 0.30794 0.32054 0.32803 0.33456 0.34218 0.34908 0.35884 0.38125 0.39335 0.40621 0.41976 0.43029 0.44309 0.45434 0.47259 0.47667 0.48965 0.49797 0.50412 0.51668 0.52514 0.54046 0.55705 0.56974 0.58606 0.60812 0.61868 0.63218 0.64369 0.66917 0.68508 0.69934 0.73076 0.74865 0.75802 0.78116 0.80406 0.81927 0.84372 0.85675 0.86154 0.87845 0.88125 0.88896 0.90565 0.90812 0.92702 0.94042 0.97287 0.97749 1.00296 1.01089 1.02773 1.03252 1.04840 1.06122 1.06719 1.07166 1.07647 1.07927 1.09001 1.09888 1.11268 1.12538 1.13405 1.17322 1.20080 1.20456 1.21522 1.23739 1.25346 1.28612 1.37849 1.47603 1.59227 1.69029 1.73020 1.77425 4.61074 4.70992 4.78605 5.14481 5.15658 5.21043 6.29627 7.29983 22.26477 22.49514 22.51377 22.51644 22.53515 22.56083 22.57611 22.61203 22.62233 22.67542 31.42600 31.49555 41.46406 41.52479 41.54328 41.57621 166.67266 191.49208 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S P O O O O N N 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 -0.239646 0.722162 -0.473237 -0.475280 -0.285425 -0.306701 -0.186098 0.021567 -0.614387 0.273285 -0.636824 -0.218971 0.152370 0.218147 -0.382002 -0.662626 -0.582504 -0.516129 0.282491 0.274652 0.232832 0.240629 0.240558 0.261278 0.229174 0.263894 0.210941 0.229345 0.229594 0.251031 0.254741 0.248674 0.226151 0.227048 0.289266 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 S P O O O O N N C C C C C C C C C C -0.239646 0.722162 -0.473237 -0.475280 -0.285425 -0.306701 -0.186098 0.021567 -0.057243 0.273285 0.077194 0.271481 0.152370 0.218147 -0.118108 0.007254 0.171942 0.226336 0.00000 5.18936893e-01 3.08769301e-01 -1.00848970e+00 2.18085223e+02 -4.48593445e+00 2.02829734e+02 -1.23611707e+01 -1.03001407e+01 1.42439704e+02 -17.6292 -13.1195 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