Gaussian 09 GINC-KIMIK2022 CBGUSER 000247772 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.18939999999992 0 1 AuxInfo=1/0/N:10,8,6,4,3,5,7,12,13,9,11,2,1/CRV:9.2,12.1/rA:34SN1CCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1;s11;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13593.inp" -scrdir="/scratch/" chk=000247772.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 000247772 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 32 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 9 11 13 4 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 26 27 28 29 30 12 31 32 13 33 34 1.8238 1.8163 1.1557 1.5347 1.5344 1.1073 1.1072 1.5344 1.1073 1.1071 1.5371 1.1077 1.1072 1.5352 1.1069 1.107 1.5238 1.1099 1.1098 1.5271 1.1076 1.1077 1.1046 1.1068 1.0959 1.0959 1.0957 1.5245 1.1105 1.1061 1.4537 1.1199 1.118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 1 1 1 7 7 26 8 8 8 28 28 29 1 1 1 12 12 31 11 11 11 13 13 33 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 7 26 27 26 27 27 28 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 104.1995 111.364 109.8276 109.8486 109.9246 109.9439 105.7815 111.4117 109.8788 109.8992 109.8635 109.8687 105.7646 111.251 109.8758 109.883 109.9364 109.9754 105.7749 111.4751 109.9815 109.9721 109.7754 109.767 105.7088 110.7019 109.4708 109.6356 110.6045 110.5373 105.7698 111.7115 109.8663 109.8582 109.7092 109.7051 105.8204 106.1666 110.7516 109.9241 111.5333 111.4678 107.041 111.6188 111.6115 111.1794 107.3712 107.4198 107.4108 111.102 105.8003 111.0547 110.4387 111.8344 106.3328 112.1295 110.5792 110.0012 109.5102 109.2389 105.1398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 2 2 13 13 12 12 3 3 -1 -2 180.1423 estimate D2E/DX2|estimate D2E/DX2 180.0666 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 11 11 11 9 9 9 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 1 31 31 31 32 32 32 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 26 27 12 31 32 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 13 33 34 13 33 34 13 33 34 -162.397 -41.1649 76.9135 -81.4582 158.6603 43.693 -179.9981 58.0045 -57.98 57.9944 -64.003 -179.9876 -57.9517 -179.9491 64.0664 -179.9613 -57.9813 58.0045 -58.0099 63.97 179.9559 58.0475 -179.9725 -63.9867 -179.9659 58.035 -57.9838 -57.9596 -179.9588 64.0225 57.9984 -64.0007 179.9805 -179.937 57.8795 -57.7274 58.1182 -64.0653 -179.6722 -57.9564 179.8601 64.2532 179.9972 -58.0079 58.0132 -57.8847 64.1102 -179.8687 57.8967 179.8916 -64.0873 -178.3484 60.9229 -58.6615 -56.8305 -177.5592 62.8564 59.9707 -60.7579 179.6577 60.0916 -60.0699 -179.981 -61.9936 177.845 57.9339 -177.8364 62.0022 -57.9089 77.8056 -44.7279 -160.4209 -165.1115 72.355 -43.338 -46.9072 -169.4406 74.8663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 37463 LenC2= 6468 LenP2D= 20331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.59D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00249 0.00290 0.00301 0.00310 0.00311 0.00348 0.00404 0.00451 0.00924 0.03409 0.03419 0.03428 0.03477 0.03483 0.03640 0.04632 0.04769 0.04774 0.04778 0.04798 0.04823 0.04888 0.05071 0.05159 0.05484 0.05492 0.05558 0.05674 0.06036 0.08002 0.08194 0.08297 0.08404 0.08406 0.08422 0.08431 0.08490 0.10689 0.11740 0.12112 0.12194 0.12254 0.12266 0.12275 0.12284 0.13542 0.13882 0.15633 0.16001 0.16007 0.16027 0.16393 0.19178 0.21733 0.21822 0.21903 0.21910 0.21925 0.21993 0.22820 0.23114 0.24253 0.25576 0.28823 0.28953 0.28989 0.29018 0.29218 0.29527 0.29771 0.30466 0.31668 0.31780 0.32458 0.32588 0.32627 0.32728 0.32850 0.32854 0.32861 0.32885 0.32895 0.32897 0.32903 0.32917 0.32926 0.32963 0.33148 0.33324 0.34128 0.34140 0.34349 0.35647 0.37801 1.19024 RFO step: Lambda=-2.75806492D-08. 1 2 3 0.00172995 0.00000188 0.00000000 0.00000140 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 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 A62 A63 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 3.60371 3.56850 2.25500 2.92043 2.92108 2.09757 2.09776 2.92046 2.09789 2.09821 2.92546 2.09653 2.09749 2.92127 2.09827 2.09813 2.90564 2.09461 2.09402 2.91792 2.09636 2.09622 2.08831 2.08159 2.09099 2.09102 2.08941 2.93084 2.08408 2.08446 2.78422 2.08920 2.09585 1.76740 1.97585 1.90702 1.90747 1.90702 1.90738 1.85522 1.97693 1.90734 1.90797 1.90696 1.90641 1.85421 1.96664 1.90830 1.90699 1.90985 1.91139 1.85746 1.97783 1.90799 1.90844 1.90571 1.90592 1.85386 1.95339 1.90626 1.91366 1.91150 1.91262 1.86426 1.97231 1.90498 1.90520 1.91179 1.91170 1.85410 1.90087 1.87366 1.89512 1.93879 1.94352 1.91002 1.93700 1.93701 1.94670 1.87789 1.88127 1.88118 1.99449 1.83765 1.89236 1.89959 1.94298 1.89159 1.98063 1.91028 1.91233 1.89645 1.88773 1.87331 3.13990 3.15321 -2.99818 -0.89747 1.16585 -1.56745 2.63225 0.61073 -3.13245 1.02031 -1.00228 1.02120 -1.10922 -3.13181 -1.00213 -3.13255 1.12804 -3.13382 -1.00599 1.02049 -1.00429 1.12354 -3.13317 1.01899 -3.13636 -1.10988 -3.13741 1.01587 -1.00692 -1.00677 -3.13668 1.12372 1.01473 -1.11517 -3.13796 -3.13853 1.02494 -1.01231 1.01769 -1.10201 -3.13927 -1.01214 -3.13185 1.11408 -3.13436 -1.00259 1.01701 -1.00319 1.12858 -3.13501 1.01692 -3.13450 -1.11490 -3.13269 1.09042 -1.04332 -1.01600 -3.07607 1.07337 1.02368 -1.03639 3.11305 1.04724 -1.04004 -3.13793 -1.08070 3.11520 1.01731 -3.10777 1.08813 -1.00976 1.19570 -0.92587 -2.97563 -3.03923 1.12239 -0.92737 -0.95537 -3.07694 1.15649 -0.00004 -0.00001 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00006 0.00005 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00004 0.00003 0.00002 0.00001 0.00002 0.00002 0.00004 0.00000 0.00002 0.00000 0.00001 0.00002 0.00002 0.00004 0.00005 0.00005 0.00005 0.00001 -0.00001 0.00004 0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00002 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0.00013 0.00012 0.00009 0.00011 0.00014 0.00011 0.00013 -0.00049 -0.00051 -0.00034 -0.00038 -0.00041 -0.00023 -0.00064 -0.00066 -0.00048 -0.00009 0.00002 0.00006 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00007 0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00026 0.00002 0.00003 -0.00004 0.00003 -0.00003 -0.00002 -0.00007 0.00004 0.00000 0.00004 0.00000 -0.00001 -0.00006 0.00007 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00008 0.00012 -0.00002 -0.00003 -0.00007 0.00009 -0.00004 0.00000 0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00014 0.00003 -0.00007 0.00002 0.00017 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00009 0.00009 -0.00015 -0.00007 0.00005 0.00019 0.00004 0.00004 -0.00019 -0.00012 0.00001 0.00024 -0.00028 -0.00006 -0.00091 -0.00108 -0.00095 -0.00126 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-0.00130 -0.00123 -0.00125 -0.00134 -0.00127 -0.00129 3.60345 3.56846 2.25511 2.92044 2.92104 2.09757 2.09778 2.92046 2.09789 2.09823 2.92547 2.09653 2.09750 2.92126 2.09828 2.09814 2.90570 2.09459 2.09403 2.91792 2.09637 2.09623 2.08831 2.08162 2.09100 2.09104 2.08943 2.93078 2.08409 2.08446 2.78427 2.08918 2.09585 1.76719 1.97586 1.90704 1.90741 1.90708 1.90736 1.85522 1.97690 1.90736 1.90796 1.90700 1.90639 1.85423 1.96665 1.90837 1.90695 1.90979 1.91137 1.85750 1.97786 1.90794 1.90846 1.90570 1.90593 1.85386 1.95329 1.90635 1.91360 1.91149 1.91262 1.86434 1.97230 1.90496 1.90522 1.91179 1.91171 1.85410 1.90088 1.87374 1.89520 1.93864 1.94340 1.91014 1.93700 1.93701 1.94669 1.87789 1.88128 1.88118 1.99447 1.83777 1.89233 1.89956 1.94296 1.89159 1.98073 1.91029 1.91225 1.89634 1.88776 1.87336 3.13957 3.15314 -2.99973 -0.89915 1.16440 -1.56890 2.63078 0.60921 -3.13098 1.02174 -1.00087 1.02258 -1.10788 -3.13049 -1.00073 -3.13119 1.12938 -3.13307 -1.00525 1.02129 -1.00346 1.12435 -3.13229 1.01983 -3.13553 -1.10899 -3.13701 1.01630 -1.00647 -1.00635 -3.13622 1.12419 1.01518 -1.11469 -3.13746 -3.13706 1.02643 -1.01094 1.01911 -1.10058 -3.13795 -1.01073 -3.13043 1.11539 -3.13377 -1.00202 1.01758 -1.00265 1.12910 -3.13448 1.01746 -3.13397 -1.11438 -3.13249 1.09061 -1.04308 -1.01576 -3.07584 1.07365 1.02402 -1.03607 3.11342 1.04766 -1.03962 -3.13751 -1.08026 3.11565 1.01776 -3.10733 1.08858 -1.00931 1.19428 -0.92722 -2.97700 -3.04053 1.12115 -0.92862 -0.95671 -3.07821 1.15520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000009 0.006885 0.001730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.004781e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 9 11 13 4 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 26 27 28 29 30 12 31 32 13 33 34 1.907 1.8884 1.1933 1.5454 1.5458 1.11 1.1101 1.5454 1.1102 1.1103 1.5481 1.1094 1.1099 1.5459 1.1104 1.1103 1.5376 1.1084 1.1081 1.5441 1.1093 1.1093 1.1051 1.1015 1.1065 1.1065 1.1057 1.5509 1.1028 1.103 1.4733 1.1056 1.1091 -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|-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 9 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 1 1 1 7 7 26 8 8 8 28 28 29 1 1 1 12 12 31 11 11 11 13 13 33 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 7 26 27 26 27 27 28 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 101.2644 113.208 109.2641 109.2898 109.2643 109.285 106.2961 113.2696 109.2826 109.3188 109.261 109.229 106.2386 112.6804 109.3374 109.2625 109.4261 109.5148 106.4249 113.3216 109.3195 109.3454 109.189 109.2009 106.2183 111.921 109.2209 109.6445 109.5209 109.5848 106.8141 113.0049 109.1471 109.1601 109.5377 109.5324 106.2321 108.9118 107.3525 108.5823 111.0846 111.3555 109.4361 110.9821 110.9824 111.5376 107.5952 107.7889 107.7834 114.2759 105.2896 108.4241 108.8385 111.3247 108.3803 113.4816 109.451 109.5682 108.6585 108.1591 107.3329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 2 13 12 3 -1 179.9028 -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 11 11 11 9 9 9 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 1 31 31 31 32 32 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 9 9 9 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 7 26 27 12 31 32 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 13 33 34 13 33 34 13 33 -171.7832 -51.4212 66.7982 -89.8086 150.8169 34.9921 -179.4761 58.4594 -57.4264 58.5106 -63.5539 -179.4397 -57.4175 -179.482 64.6321 -179.5547 -57.6389 58.4695 -57.5415 64.3743 -179.5173 58.3841 -179.7 -63.5916 -179.7605 58.2052 -57.692 -57.6839 -179.7182 64.3846 58.1398 -63.8945 -179.7917 -179.8247 58.725 -58.0013 58.3096 -63.1408 -179.867 -57.9916 -179.4419 63.8319 -179.5858 -57.4444 58.2701 -57.4788 64.6627 -179.6228 58.2651 -179.5934 -63.8789 -179.49 62.4767 -59.7777 -58.2126 -176.246 61.4996 58.6524 -59.381 178.3646 60.0027 -59.5899 -179.7902 -61.9196 178.4879 58.2876 -178.0622 62.3453 -57.855 68.5086 -53.0485 -170.4908 -174.1349 64.308 -53.1344 -54.7387 -176.2958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.18939999999992 AuxInfo=1/0/N:10,8,6,4,3,5,7,12,13,9,11,2,1/CRV:9.2,12.1/rA:34SN1CCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1;s11;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.122331 0.000000 5.210630 6.857434 0.000000 6.571052 7.578609 1.534696 0.000000 4.098894 5.351371 1.534373 2.534809 0.000000 7.743722 9.069295 2.535581 1.534436 3.899734 0.000000 2.682469 4.967585 2.535050 3.900672 1.537054 5.070629 0.000000 9.079980 9.956098 3.901698 2.536989 5.071798 1.535243 6.398904 0.000000 1.823775 3.569575 3.883328 5.052822 2.518014 6.379899 1.523789 7.589811 0.000000 10.277148 11.412780 5.070053 3.897351 6.394649 2.534479 7.605102 1.527096 8.896645 0.000000 1.816314 3.483402 6.671427 7.896937 5.369667 9.190922 4.172592 10.430080 2.872330 11.715771 0.000000 2.759901 2.609380 7.357927 8.480819 5.969737 9.841835 4.928220 11.004915 3.508907 12.344565 1.524531 0.000000 3.339482 1.155698 6.962295 7.883460 5.480968 9.328127 4.775901 10.351346 3.295711 11.761818 2.471249 1.453685 0.000000 5.284381 7.151031 1.107323 2.175844 2.176804 2.766154 2.766042 4.194706 4.180143 5.189754 6.897918 7.503008 7.191491 0.000000 5.301402 7.428647 1.107239 2.176051 2.176989 2.766107 2.766608 4.195163 4.179971 5.190037 6.772891 7.658812 7.417563 1.766083 0.000000 6.770661 7.272942 2.176452 1.107256 2.766053 2.176027 4.195245 2.767894 5.172493 4.190016 8.038576 8.427821 7.695690 2.539271 3.093355 0.000000 6.784175 7.545719 2.176618 1.107128 2.766124 2.175998 4.195819 2.768232 5.172388 4.190288 7.931664 8.566795 7.907159 3.093310 2.540199 1.765745 0.000000 4.412459 4.909112 2.176431 2.765893 1.107659 4.193709 2.179563 5.190831 2.750889 6.576843 5.576421 5.894662 5.207602 2.540366 3.094304 2.534370 3.089008 0.000000 4.432382 5.304936 2.176191 2.766013 1.107215 4.193761 2.179730 5.191326 2.750023 6.577237 5.420522 6.091307 5.515155 3.093877 2.540595 3.089325 2.534828 1.766256 0.000000 7.806688 9.509794 2.768637 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AuxInfo=1/0/N:10,8,6,4,3,5,7,12,13,9,11,2,1/CRV:9.2,12.1/rA:34SN1CCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1;s11;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.164946 0.000000 5.379977 6.883768 0.000000 6.759956 7.677807 1.545427 0.000000 4.239281 5.458118 1.545766 2.580795 0.000000 7.958831 9.125004 2.581438 1.545441 3.964037 0.000000 2.810978 4.995625 2.575147 3.960691 1.548085 5.156572 0.000000 9.315489 10.074276 3.965244 2.582578 5.163368 1.545869 6.505594 0.000000 1.907001 3.743435 3.940303 5.137755 2.556965 6.484708 1.537600 7.720332 0.000000 10.534059 11.508141 5.158182 3.961324 6.505158 2.576751 7.733297 1.544096 9.046110 0.000000 1.888367 3.576127 6.839586 8.064304 5.485405 9.401445 4.309819 10.645734 2.934186 11.967507 0.000000 2.894740 2.666602 7.586883 8.733758 6.192104 10.109091 5.133821 11.295573 3.725643 12.651807 1.550935 0.000000 3.402700 1.193296 7.084947 8.060391 5.646150 9.486729 4.882092 10.556574 3.494335 11.961150 2.529258 1.473348 0.000000 5.451375 6.979906 1.109986 2.179981 2.180281 2.814401 2.797553 4.254441 4.228194 5.280821 7.049101 7.678517 7.179302 0.000000 5.463308 7.547997 1.110089 2.180390 2.180626 2.806285 2.804580 4.251734 4.231102 5.270667 6.989051 7.921625 7.604075 1.776477 0.000000 6.959399 7.282063 2.180347 1.110155 2.813399 2.180078 4.251183 2.809208 5.259535 4.251194 8.163175 8.646296 7.811049 2.531479 3.095855 0.000000 6.963259 7.816495 2.180942 1.110326 2.805939 2.179790 4.251205 2.812340 5.253786 4.248766 8.103043 8.853679 8.192522 3.096009 2.539873 1.776133 0.000000 4.548311 4.880106 2.180821 2.807632 1.109438 4.253517 2.184004 5.280695 2.786924 6.687721 5.624500 6.063827 5.279007 2.537808 3.095938 2.583487 3.123320 0.000000 4.554864 5.662992 2.180225 2.813165 1.109943 4.251316 2.185527 5.284104 2.785987 6.683927 5.543466 6.364630 5.841553 3.095413 2.531996 3.145586 2.581123 1.777416 0.000000 8.016241 9.634893 2.813023 2.180986 4.251724 1.110355 5.276098 2.179669 6.664903 2.799782 9.509806 10.362158 9.879652 3.144573 2.580597 3.096184 2.534108 4.787421 4.438747 0.000000 8.009397 9.206030 2.809385 2.181268 4.254911 1.110283 5.272818 2.179770 6.667105 2.806121 9.558557 10.183385 9.564355 2.585554 3.125041 2.538180 3.096217 4.453429 4.788380 1.776024 0.000000 2.956589 5.118159 2.806220 4.245365 2.180589 5.276059 1.108421 6.682062 2.175270 7.813586 4.639754 5.268379 5.012928 2.570900 3.137047 4.433824 4.782193 2.531415 3.097638 5.462804 5.156450 0.000000 2.961634 5.875095 2.807014 4.253251 2.185836 5.276291 1.108108 6.688499 2.175860 7.812584 4.540429 5.612957 5.605995 3.121591 2.579442 4.789118 4.452630 3.099986 2.543834 5.160032 5.449041 1.779630 0.000000 9.460015 10.172232 4.249712 2.805336 5.274174 2.178375 6.682336 1.109347 7.792915 2.181877 10.670218 11.382493 10.650610 4.785331 4.445890 3.123808 2.578006 5.447817 5.159115 2.536049 3.093594 7.031251 6.814694 0.000000 9.459912 9.776650 4.251693 2.811973 5.283626 2.178489 6.685255 1.109272 7.801785 2.181753 10.720759 11.227838 10.367638 4.441059 4.784703 2.581921 3.139697 5.165397 5.470432 3.093604 2.531001 6.800640 7.040134 1.774568 0.000000 2.472838 4.053302 4.273416 5.316096 2.841258 6.715016 2.192709 7.860280 1.105086 9.229089 2.982374 3.968913 3.794620 4.801958 4.451570 5.510626 5.198233 3.179955 2.617245 6.827363 7.066438 3.101585 2.525255 7.776137 7.994313 0.000000 2.487734 2.816708 4.263787 5.294270 2.822304 6.703099 2.193430 7.839225 1.101532 9.217121 3.145943 3.467473 2.830957 4.454835 4.795843 5.181868 5.468149 2.598437 3.145021 7.053041 6.831850 2.540284 3.101690 7.951213 7.763777 1.801307 0.000000 10.617639 11.948559 5.317813 4.283246 6.720510 2.845410 7.853220 2.198218 9.213216 1.106503 12.090001 12.891522 12.309491 5.506871 5.195994 4.814664 4.467666 7.072884 6.836719 2.615404 3.172971 7.982917 7.775427 2.546697 3.108180 9.345480 9.510150 0.000000 10.613693 11.609527 5.315817 4.285384 6.725106 2.842202 7.852046 2.198233 9.217629 1.106518 12.131661 12.751315 12.061466 5.204219 5.486341 4.478591 4.814545 6.854066 7.073835 3.157995 2.618677 7.775119 7.970897 3.108388 2.549375 9.526206 9.350293 1.785765 0.000000 11.474925 12.215883 6.098257 4.780967 7.359910 3.540193 8.664736 2.204598 9.915979 1.105670 12.841661 13.491497 12.734832 6.268460 6.262415 4.937892 4.938614 7.464113 7.464377 3.818044 3.820910 8.781890 8.785316 2.531280 2.528438 10.051529 10.033613 1.787288 1.787237 0.000000 2.424983 4.576491 7.611112 8.899299 6.336625 10.179741 5.062373 11.471437 3.822936 12.748799 1.102846 2.174000 3.455770 7.809983 7.637353 9.081473 8.926105 6.585446 6.373212 10.198602 10.331894 5.364096 5.098568 11.488090 11.613031 3.813902 4.182333 12.801939 12.911353 13.652335 0.000000 2.469672 3.629374 6.702026 7.803727 5.274351 9.199986 4.313662 10.359582 2.862803 11.730214 1.103048 2.205982 2.779543 7.077288 6.842614 7.917053 7.698146 5.432720 5.119058 9.300590 9.480676 4.879154 4.528680 10.275253 10.446197 2.512286 3.110220 11.843976 11.990690 12.555740 1.788898 0.000000 3.026204 3.201197 7.873591 9.102104 6.588814 10.399357 5.408854 11.647786 4.177881 12.943453 2.183944 1.105555 2.106002 7.815705 8.204847 9.009883 9.341702 6.458946 6.919505 10.653076 10.360620 5.325774 5.875096 11.830137 11.574659 4.641981 3.929462 13.186729 12.953196 13.821373 2.531649 3.108657 0.000000 3.858354 3.189648 8.577163 9.678397 7.141332 11.087388 6.136587 12.235946 4.674224 13.621006 2.188074 1.109074 2.102220 8.726468 8.894462 9.582115 9.725342 7.005063 7.209568 11.333424 11.208886 6.343152 6.569800 12.266924 12.160182 4.740093 4.423681 13.857518 13.759720 14.436953 2.462586 2.584978 1.784066 0.000000 1.7949866 0.1473959 0.1388263 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= 172 172 172 172 172 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 7750 NPrTT= 37463 LenC2= 6386 LenP2D= 20024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.67D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 169 169 170 170 171 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -883.447044417033 -883.525186673634 -0.078142256601 -883.715534583256 -0.190347909622 -883.063756197833 0.651778385423 -883.697728127089 -0.633971929256 -883.785985636745 -0.088257509656 -883.786163444214 -0.000177807470 -883.786220004867 -0.000056560652 -883.786226403143 -0.000006398276 -883.786518740487 -0.000292337344 -883.786518919723 -0.000000179237 -883.786518815714 0.000000104009 -883.786518939830 -0.000000124116 -883.786518944721 -0.000000004891 -883.786518944795 -0.000000000075 -883.786518944818 -0.000000000023 -883.786518945 16 8.805564281525e+02 -3.721828665102e+03 1.133032627593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.89080863e-01 4.58044312e-01 -6.82104551e-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 16 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000711748 -0.004078728 -0.032510528 0.038910831 -0.013380186 0.074487953 -0.000781813 0.000583278 0.005427048 0.000585690 -0.000683859 -0.005876566 -0.000690733 -0.001373468 -0.003971479 0.000573418 0.000390324 0.005942582 0.007030344 0.000532526 0.001944427 0.001087352 -0.000169321 -0.000340192 0.006999077 -0.003691664 0.016194178 0.005539705 -0.000500823 0.002728560 -0.012298519 0.015314516 -0.002893369 -0.025276700 -0.006063857 -0.003087758 -0.036899444 0.008785620 -0.062286547 -0.000334599 -0.001870227 0.000299906 0.000205596 0.001953971 -0.000156729 -0.000211682 -0.001910751 0.000137933 0.000302796 0.001990711 -0.000186737 0.000057100 -0.001568686 -0.000067965 0.000360151 0.001888348 -0.000341682 0.000288631 0.002205021 -0.000349592 -0.000303582 -0.002176543 0.000117626 -0.001010387 -0.000194333 0.001492456 -0.001526870 0.000259712 0.001692692 -0.000711710 0.001304808 -0.000227180 -0.000984756 -0.001066875 0.000023820 -0.000084091 0.002017995 -0.002037549 0.002592139 0.001279629 -0.002051943 0.000543852 0.005343549 -0.004316650 -0.000936519 -0.005956610 -0.003287741 0.005955024 -0.000422038 0.003865472 0.001465168 -0.003364123 0.003280710 0.000604509 -0.001947505 0.000459543 0.003277909 0.007597777 0.003318230 0.004960364 -0.001028185 0.002577067 0.074487953 0.012367740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -883.798347678205 -883.798364443307 -0.000016765102 -883.798364483869 -0.000000040562 -883.798364540249 -0.000000056381 -883.798364547072 -0.000000006822 -883.798364547543 -0.000000000471 -883.798364547536 0.000000000006 -883.798364547562 -0.000000000026 -883.798364548 8 8.799327750109e+02 -3.688822882681e+03 1.116913499233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 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 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 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0.00963 -0.10782 0.35819 -0.03706 0.20276 -0.20284 0.15234 0.01981 -0.02199 -0.26041 -0.10618 0.12398 0.19614 -0.22841 -0.20222 0.52416 0.20848 -0.12323 -0.34398 0.49000 -0.01362 -0.20408 -0.61382 -0.69987 0.40022 -0.64704 0.13195 -0.44209 0.02204 -0.87485 0.22592 0.04698 0.18578 0.23354 0.20926 0.25690 -0.01257 -0.18724 0.56636 0.32100 -0.00103 0.13603 0.49316 0.27183 -0.78460 0.04354 -0.81801 -0.33664 0.06479 1.06634 0.20518 0.01821 0.40302 -0.37870 -1.64170 0.03836 -0.03483 0.03189 0.01478 0.10342 -0.12981 -0.06808 0.25015 0.46292 -2.26571 0.10075 0.00504 -0.00518 0.18257 -1.00503 0.07220 0.05642 -0.15655 -0.26797 0.22426 0.02926 -0.36776 -0.13479 0.49312 0.42221 0.06376 -0.28153 -0.13669 0.04152 -0.17379 0.11687 -0.21861 -0.14183 0.01786 0.01482 -0.00702 -0.02545 -0.08306 -0.05305 -0.00151 0.00997 0.00871 -0.00058 -0.02961 -0.04347 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74105 1.22734 0.97783 1.00856 1.07073 0.87272 1.78919 1.80912 1.79659 0.21253 0.20968 0.21190 0.57908 0.83129 0.66706 0.35765 0.86940 0.60875 1.16043 0.82962 0.95197 0.75447 0.88173 0.86177 0.96789 0.21552 0.21773 0.19221 1.17431 0.81422 0.72388 0.61927 0.85810 0.91300 0.88014 0.05192 0.19783 0.14345 1.17431 0.81422 0.72392 0.61849 0.86050 0.91219 0.87884 0.05067 0.19410 0.14410 1.17431 0.81422 0.72404 0.62125 0.85550 0.91556 0.87969 0.05509 0.19281 0.13773 1.17432 0.81424 0.72494 0.61181 0.85966 0.91138 0.87825 0.04516 0.19379 0.13900 1.17429 0.81423 0.72272 0.61898 0.84394 0.92550 0.88838 0.02933 0.17379 0.14476 1.17431 0.81428 0.72452 0.60706 0.85417 0.91379 0.88081 0.04843 0.19155 0.14742 1.17437 0.81414 0.71770 0.79586 0.81735 0.94629 0.86162 0.09493 0.29538 0.16553 1.17426 0.81436 0.72498 0.68421 0.88051 0.91328 0.90479 0.16282 0.22822 0.20869 1.17435 0.81426 0.71656 0.78043 0.85609 0.87791 0.89827 0.17092 0.17507 0.20009 1.17427 0.81426 0.73051 0.61376 0.89923 0.91370 0.87219 0.12755 0.14264 0.09068 1.17469 0.81388 0.79142 0.31926 0.81666 0.80239 0.87506 0.17597 0.19208 0.14116 0.51351 0.29298 0.51359 0.29480 0.51344 0.29496 0.51355 0.29767 0.51300 0.28673 0.51342 0.29592 0.51350 0.29920 0.51348 0.29792 0.51179 0.27488 0.51197 0.27573 0.51416 0.29131 0.51411 0.29005 0.51128 0.24192 0.51096 0.20258 0.51097 0.27956 0.51092 0.27907 0.51138 0.27324 0.50936 0.21920 0.50828 0.23138 0.50217 0.22986 0.50322 0.25215 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 S N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.159531 -0.033356 -0.376107 -0.371324 -0.370212 -0.352529 -0.335921 -0.356335 -0.683156 -0.696124 -0.663947 -0.378789 -0.102564 0.193512 0.191607 0.191600 0.188781 0.200262 0.190660 0.187299 0.188601 0.213328 0.212299 0.194537 0.195837 0.246797 0.286461 0.209478 0.210008 0.215376 0.271441 0.260342 0.267967 0.244638 0.00000 -3.96711660e-01 8.11523196e-01 -5.11034453e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0083 2.0627 -1.2989 2.6379 -72.2888 -88.4398 -102.0965 -8.4664 6.0046 4.0978 15.3196 -0.8314 -14.4881 -8.4664 6.0046 4.0978 -200.8041 -45.5471 -15.8769 -16.7863 26.1993 -21.3684 23.1852 -10.4064 0.3107 -15.3859 -8679.7355 -358.8329 -766.0607 200.0674 123.2174 343.8626 102.8175 65.7197 115.4683 -1602.2376 -1815.8854 -182.2504 68.0498 1.4529 94.6178 0 -883.7983645 4.794E-9 1.371E-5 11.3897198,-0.6181374,-10.7715825,-6.2945387,4.4642652,3.0465983 C01 [X(C11H21N1S1)] -0.3967117 0.8115232 -0.5110345 @ 0.000024521 0.000002304 0.000024421 0.000046835 -0.000036558 0.000054906 -0.000006900 -0.000000214 0.000000870 0.000001638 -0.000000179 -0.000001947 0.000000230 0.000005052 0.000003512 0.000000894 0.000001182 -0.000001654 0.000019620 -0.000018883 -0.000009756 -0.000003157 -0.000002569 -0.000006163 -0.000065116 0.000010265 -0.000007633 0.000005757 0.000003074 -0.000008994 0.000007318 0.000000384 0.000009282 -0.000002745 0.000003428 -0.000012668 -0.000052374 0.000005896 -0.000033054 -0.000002050 0.000003420 -0.000003737 0.000002762 0.000004444 -0.000001358 0.000002854 -0.000002361 -0.000005233 -0.000001442 0.000000179 0.000001126 -0.000001634 -0.000002258 -0.000003247 -0.000000581 0.000000221 0.000001872 -0.000000657 0.000004993 -0.000004335 -0.000000508 0.000002848 -0.000007435 -0.000008995 0.000006028 0.000003837 0.000000583 0.000007795 0.000004567 -0.000000866 0.000000519 -0.000004058 0.000003366 -0.000000830 -0.000006697 0.000008849 0.000002699 0.000000471 0.000011347 -0.000006665 0.000003744 -0.000001615 0.000004337 -0.000005675 -0.000000982 0.000003298 -0.000012100 -0.000000915 -0.000001016 -0.000007881 -0.000003231 -0.000002889 0.000002766 0.000000573 -0.000007659 0.000009214 0.000011205 0.000002520 0.000010394 0.000005416 0.000007193 0.000012647 178.18939999999992 AuxInfo=1/0/N:10,8,6,4,3,5,7,12,13,9,11,2,1/CRV:9.2,12.1/rA:34SN1CCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1;s11;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000247772 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H21NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.18939999999992 0 1 AuxInfo=1/0/N:10,8,6,4,3,5,7,12,13,9,11,2,1/CRV:9.2,12.1/rA:34SN1CCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1;s11;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12259.inp" -scrdir="/scratch/" chk=000247772-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 000247772 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 32 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000040 0.117663 0.028353 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.942329e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 808.1782725440 180 408 180 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.18939999999992 AuxInfo=1/0/N:10,8,6,4,3,5,7,12,13,9,11,2,1/CRV:9.2,12.1/rA:34SN1CCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1;s11;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.164945 0.000000 5.379977 6.883768 0.000000 6.759956 7.677807 1.545427 0.000000 4.239281 5.458118 1.545767 2.580795 0.000000 7.958831 9.125003 2.581438 1.545441 3.964037 0.000000 2.810978 4.995625 2.575147 3.960690 1.548085 5.156571 0.000000 9.315489 10.074277 3.965245 2.582578 5.163368 1.545870 6.505594 0.000000 1.907000 3.743435 3.940303 5.137756 2.556965 6.484708 1.537600 7.720332 0.000000 10.534060 11.508141 5.158183 3.961324 6.505159 2.576752 7.733297 1.544096 9.046111 0.000000 1.888367 3.576127 6.839585 8.064303 5.485405 9.401444 4.309819 10.645734 2.934185 11.967507 0.000000 2.894739 2.666601 7.586883 8.733758 6.192103 10.109090 5.133821 11.295573 3.725642 12.651808 1.550936 0.000000 3.402700 1.193296 7.084947 8.060391 5.646149 9.486728 4.882092 10.556574 3.494334 11.961150 2.529258 1.473347 0.000000 5.451375 6.979906 1.109986 2.179981 2.180281 2.814401 2.797553 4.254441 4.228194 5.280821 7.049101 7.678516 7.179302 0.000000 5.463309 7.547997 1.110089 2.180389 2.180626 2.806284 2.804580 4.251733 4.231102 5.270667 6.989051 7.921625 7.604075 1.776476 0.000000 6.959399 7.282063 2.180346 1.110155 2.813398 2.180078 4.251182 2.809209 5.259535 4.251195 8.163174 8.646295 7.811049 2.531479 3.095854 0.000000 6.963259 7.816495 2.180942 1.110327 2.805939 2.179790 4.251205 2.812340 5.253787 4.248766 8.103042 8.853679 8.192522 3.096008 2.539873 1.776134 0.000000 4.548311 4.880106 2.180821 2.807632 1.109438 4.253517 2.184003 5.280695 2.786924 6.687722 5.624500 6.063827 5.279007 2.537807 3.095938 2.583487 3.123321 0.000000 4.554864 5.662992 2.180225 2.813165 1.109942 4.251315 2.185527 5.284104 2.785987 6.683928 5.543466 6.364630 5.841553 3.095412 2.531996 3.145585 2.581122 1.777416 0.000000 8.016241 9.634893 2.813023 2.180986 4.251724 1.110356 5.276097 2.179670 6.664903 2.799783 9.509805 10.362157 9.879652 3.144573 2.580596 3.096185 2.534108 4.787421 4.438746 0.000000 8.009397 9.206030 2.809385 2.181268 4.254911 1.110283 5.272818 2.179771 6.667105 2.806122 9.558556 10.183385 9.564354 2.585554 3.125041 2.538180 3.096217 4.453428 4.788380 1.776024 0.000000 2.956590 5.118159 2.806220 4.245365 2.180590 5.276059 1.108421 6.682063 2.175271 7.813587 4.639754 5.268379 5.012928 2.570900 3.137047 4.433824 4.782193 2.531415 3.097638 5.462804 5.156450 0.000000 2.961634 5.875095 2.807014 4.253251 2.185836 5.276291 1.108109 6.688499 2.175861 7.812585 4.540428 5.612957 5.605995 3.121591 2.579443 4.789118 4.452630 3.099986 2.543835 5.160032 5.449041 1.779630 0.000000 9.460016 10.172232 4.249712 2.805336 5.274174 2.178375 6.682336 1.109346 7.792916 2.181877 10.670218 11.382493 10.650611 4.785331 4.445890 3.123808 2.578006 5.447817 5.159115 2.536049 3.093594 7.031251 6.814694 0.000000 9.459912 9.776650 4.251693 2.811973 5.283626 2.178489 6.685255 1.109272 7.801786 2.181753 10.720759 11.227837 10.367638 4.441058 4.784702 2.581921 3.139697 5.165397 5.470431 3.093604 2.531001 6.800641 7.040134 1.774569 0.000000 2.472838 4.053302 4.273416 5.316096 2.841257 6.715015 2.192709 7.860280 1.105086 9.229089 2.982374 3.968913 3.794620 4.801958 4.451570 5.510626 5.198232 3.179955 2.617245 6.827362 7.066437 3.101584 2.525255 7.776136 7.994313 0.000000 2.487734 2.816708 4.263787 5.294270 2.822304 6.703098 2.193430 7.839226 1.101532 9.217122 3.145943 3.467472 2.830957 4.454835 4.795843 5.181867 5.468149 2.598436 3.145021 7.053041 6.831850 2.540284 3.101690 7.951213 7.763777 1.801307 0.000000 10.617640 11.948559 5.317813 4.283247 6.720511 2.845411 7.853220 2.198218 9.213217 1.106503 12.090001 12.891522 12.309492 5.506871 5.195993 4.814665 4.467666 7.072884 6.836719 2.615404 3.172971 7.982917 7.775427 2.546697 3.108180 9.345480 9.510150 0.000000 10.613694 11.609528 5.315817 4.285384 6.725107 2.842203 7.852046 2.198233 9.217629 1.106519 12.131661 12.751315 12.061467 5.204220 5.486341 4.478592 4.814546 6.854066 7.073836 3.157996 2.618678 7.775119 7.970898 3.108388 2.549375 9.526206 9.350293 1.785766 0.000000 11.474925 12.215883 6.098257 4.780967 7.359910 3.540194 8.664735 2.204597 9.915980 1.105670 12.841660 13.491497 12.734832 6.268460 6.262414 4.937892 4.938614 7.464113 7.464377 3.818044 3.820910 8.781890 8.785316 2.531280 2.528437 10.051528 10.033613 1.787289 1.787237 0.000000 2.424983 4.576490 7.611111 8.899299 6.336624 10.179741 5.062374 11.471437 3.822936 12.748799 1.102845 2.174001 3.455769 7.809983 7.637353 9.081473 8.926105 6.585446 6.373212 10.198602 10.331894 5.364096 5.098568 11.488089 11.613031 3.813902 4.182333 12.801939 12.911353 13.652334 0.000000 2.469671 3.629374 6.702026 7.803727 5.274351 9.199985 4.313662 10.359583 2.862803 11.730214 1.103048 2.205982 2.779542 7.077287 6.842614 7.917052 7.698146 5.432719 5.119058 9.300589 9.480675 4.879153 4.528680 10.275253 10.446197 2.512286 3.110220 11.843976 11.990690 12.555739 1.788898 0.000000 3.026203 3.201197 7.873590 9.102103 6.588814 10.399356 5.408854 11.647786 4.177880 12.943453 2.183944 1.105556 2.106002 7.815704 8.204847 9.009882 9.341702 6.458945 6.919505 10.653075 10.360619 5.325774 5.875096 11.830136 11.574658 4.641981 3.929462 13.186728 12.953196 13.821373 2.531650 3.108657 0.000000 3.858354 3.189648 8.577163 9.678397 7.141331 11.087387 6.136587 12.235946 4.674223 13.621007 2.188074 1.109074 2.102220 8.726468 8.894463 9.582115 9.725342 7.005063 7.209568 11.333424 11.208885 6.343152 6.569800 12.266924 12.160182 4.740093 4.423681 13.857518 13.759720 14.436953 2.462585 2.584978 1.784066 0.000000 C11H21NS 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 0 178.18939999999992 AuxInfo=1/0/N:10,8,6,4,3,5,7,12,13,9,11,2,1/CRV:9.2,12.1/rA:34SN1CCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s8;s1;s11;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7949871 0.1473959 0.1388263 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= 7750 NPrTT= 37463 LenC2= 6386 LenP2D= 20024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.67D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 170 170 171 171 171 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -883.472485445996 -883.533424330796 -0.060938884800 -883.699305369868 -0.165881039072 -882.884080870304 0.815224499564 -883.689766015178 -0.805685144874 -883.798083215885 -0.108317200708 -883.798061865163 0.000021350723 -883.798207902162 -0.000146036999 -883.798225910451 -0.000018008289 -883.798376596001 -0.000150685550 -883.798376649108 -0.000000053107 -883.798376534980 0.000000114129 -883.798376727983 -0.000000193004 -883.798376734379 -0.000000006395 -883.798376734462 -0.000000000083 -883.798376734439 0.000000000023 -883.798376734472 -0.000000000033 -883.798376734 17 8.799327688383e+02 -3.688823196553e+03 1.116913778436e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664958. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.88D-15 1.00D-09 XBig12= 1.61D+02 4.14D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.88D-15 1.00D-09 XBig12= 7.52D+01 3.04D+00. 102 vectors produced by pass 2 Test12= 6.88D-15 1.00D-09 XBig12= 3.30D-01 8.45D-02. 101 vectors produced by pass 3 Test12= 6.88D-15 1.00D-09 XBig12= 2.08D-04 1.37D-03. 42 vectors produced by pass 4 Test12= 6.88D-15 1.00D-09 XBig12= 1.55D-08 2.56D-05. 3 vectors produced by pass 5 Test12= 6.88D-15 1.00D-09 XBig12= 1.31D-12 9.84D-08. 1 vectors produced by pass 6 Test12= 6.88D-15 1.00D-09 XBig12= 3.35D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 453 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.063 -7.273 127.590 3.166 3.289 106.740 245.785 -26.875 230.078 5.889 8.202 185.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1314.800S 2018-01-28T12:31:19.000+01:00 -88.07628 -14.01802 -9.95608 -9.95439 -9.94681 -9.92128 -9.89754 -9.89139 -9.88714 -9.88544 -9.88468 -9.88345 -9.87701 -7.67703 -5.70062 -5.69574 -5.68575 -0.84176 -0.75675 -0.73312 -0.71508 -0.68860 -0.65920 -0.62475 -0.58573 -0.54986 -0.52376 -0.51361 -0.50766 -0.47408 -0.43492 -0.43012 -0.41318 -0.40300 -0.38492 -0.38026 -0.37765 -0.36981 -0.35144 -0.34843 -0.34494 -0.31579 -0.31385 -0.30996 -0.30434 -0.29725 -0.29383 -0.28942 -0.28890 -0.27703 -0.27631 -0.27090 -0.27036 -0.25819 -0.19167 -0.02202 -0.01416 0.00455 0.01776 0.06529 0.08541 0.08877 0.09147 0.09703 0.11549 0.12053 0.12542 0.13458 0.14109 0.14444 0.15204 0.15658 0.16196 0.16382 0.16761 0.17233 0.18029 0.18081 0.18636 0.18898 0.19649 0.19815 0.19976 0.21088 0.21477 0.22064 0.23123 0.23995 0.24349 0.25469 0.26197 0.26989 0.28071 0.28134 0.29331 0.29716 0.30719 0.30782 0.30980 0.31647 0.32049 0.33373 0.34976 0.35833 0.36500 0.37131 0.37719 0.39915 0.39996 0.40717 0.42414 0.45038 0.45373 0.47058 0.48008 0.48586 0.49401 0.50659 0.51443 0.52863 0.53360 0.56447 0.59959 0.60531 0.61009 0.64484 0.65577 0.70158 0.76984 0.80433 0.82707 0.84675 0.85454 0.89179 0.91804 0.93238 0.94522 0.96587 0.98217 0.98417 1.00344 1.01236 1.02766 1.05954 1.06702 1.08612 1.09449 1.09651 1.11190 1.13092 1.14090 1.15256 1.16400 1.17386 1.18938 1.20043 1.22923 1.23623 1.26766 1.31342 1.32779 1.41706 1.53139 5.15096 5.16210 5.27201 7.41130 22.40926 22.48268 22.54362 22.55685 22.58813 22.61518 22.62615 22.64999 22.67001 22.68225 22.69042 31.48763 191.65103 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 S N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.159652 -0.033293 -0.376159 -0.371372 -0.370230 -0.352532 -0.335969 -0.356375 -0.683209 -0.696160 -0.664011 -0.378830 -0.102646 0.193544 0.191621 0.191614 0.188810 0.200269 0.190687 0.187303 0.188623 0.213346 0.212309 0.194553 0.195844 0.246813 0.286467 0.209493 0.210024 0.215385 0.271445 0.260341 0.267980 0.244664 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S N C C C C C C C C C C C 0.159652 -0.033293 0.009005 0.009052 0.020727 0.023394 0.089686 0.034022 -0.149929 -0.061259 -0.132225 0.133814 -0.102646 0.00000 4.65009847e-01 -7.55641892e-01 5.38242808e-01 1.88063451e+02 -7.27331804e+00 1.27590380e+02 3.16641150e+00 3.28897039e+00 1.06739504e+02 -1.5499 -0.0015 -0.0007 0.0021 6.6854 9.0814 23.1130 36.2375 41.5149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1365 35.7151 40.2631 49.4709 61.4221 71.3775 92.4872 108.9602 117.3173 142.2846 150.7977 162.9869 189.2928 224.3890 234.0836 292.0406 315.1076 355.0690 368.9703 439.2468 474.2573 542.9436 622.2675 690.2963 723.9409 731.4096 751.0008 788.4649 793.9855 852.2726 888.8454 902.6391 927.7516 959.6328 989.3736 1001.3990 1018.3460 1027.2390 1041.1921 1066.4728 1070.0368 1076.1946 1080.2961 1119.1818 1165.0389 1185.7551 1207.9896 1214.7644 1220.1762 1247.0596 1257.8848 1276.9057 1282.5493 1285.5091 1290.8128 1295.3378 1299.4206 1320.8951 1325.7786 1345.1419 1355.3355 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