Gaussian 09 GINC-KIMIK2019 CBGUSER 000285016 EM64L-G09RevD.01 29-Mar-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 274.2303999999998 0 1 AuxInfo=1/0/N:20,12,13,10,11,16,17,14,15,7,9,8,19,18,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:35SOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s2;s6;s6;s7;s8;s8;s9;s9;s10;s11;s12;s13;s1s14s15;s5s16s17;s1;s6;s7;s7;s10;s11;s12;s13;s14;s15;s2;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5442.inp" -scrdir="/scratch/" chk=000285016.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 000285016 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 R36 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 18 20 6 30 5 5 19 7 8 21 9 22 23 10 11 12 13 14 24 15 25 16 26 17 27 18 28 18 29 19 31 19 32 33 34 35 1.7563 1.8033 1.4406 0.9784 1.2207 1.2206 1.4765 1.5456 1.5118 1.1147 1.498 1.1106 1.1128 1.4008 1.4033 1.4066 1.4061 1.399 1.0886 1.395 1.0937 1.3926 1.0901 1.3931 1.0913 1.3953 1.0879 1.4015 1.0911 1.4047 1.0961 1.4042 1.0962 1.1002 1.0955 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 6 3 3 4 2 2 2 7 7 8 6 6 6 9 9 22 6 6 10 7 7 12 8 8 14 8 8 15 9 9 16 9 9 17 10 10 18 11 11 18 12 12 19 13 13 19 1 1 14 5 5 16 1 1 1 33 33 34 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 30 4 19 19 7 8 21 8 21 21 9 22 23 22 23 23 10 11 11 12 13 13 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 18 29 29 19 31 31 19 32 32 14 15 15 16 17 17 33 34 35 34 35 35 106.204 110.3356 124.7588 117.6117 117.6295 109.3414 105.8164 107.9292 110.9118 111.2099 111.4253 111.7557 109.7346 108.4154 110.8729 111.2766 104.5139 119.5574 120.5042 119.9382 120.1042 120.1292 119.7631 120.1461 120.4352 119.4186 120.1639 119.2827 120.547 120.3535 120.0034 119.6424 120.3744 119.9592 119.6633 119.4146 119.2157 121.3697 119.3823 119.7231 120.8944 119.257 121.06 119.683 119.2374 121.0364 119.7261 124.1046 114.9388 120.9526 119.4714 119.5145 121.014 107.0299 112.3339 112.3152 107.8946 107.8163 109.2346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 20 20 18 18 18 30 30 30 3 3 4 4 2 2 2 8 8 8 21 21 21 2 2 7 7 21 21 6 6 22 22 23 23 6 6 11 11 6 6 10 10 7 7 13 13 7 7 12 12 8 8 24 24 8 8 25 25 9 9 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 31 31 13 13 32 32 1 1 1 1 1 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 20 20 20 6 6 6 19 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 14 15 33 34 35 7 8 21 16 17 16 17 9 22 23 9 22 23 9 22 23 10 11 10 11 10 11 12 13 12 13 12 13 14 24 14 24 15 25 15 25 16 26 16 26 17 27 17 27 18 28 18 28 18 29 18 29 19 31 19 31 19 32 19 32 1 15 1 15 1 14 1 14 5 17 5 17 5 16 5 16 -7.8478 172.8702 -176.4895 65.2648 -58.3498 65.1085 -175.38 -55.9937 -0.0909 179.7805 179.8438 -0.2848 -75.6377 160.9459 47.3636 168.0447 44.6283 -68.9539 43.4518 -79.9646 166.4532 157.377 -22.7695 -84.1501 95.7034 40.3206 -139.8258 -84.0146 95.3071 38.7555 -141.9228 154.6254 -26.0529 179.3512 -0.7493 -0.5032 179.3963 -179.6534 1.2583 0.1996 -178.8887 179.5263 -0.7714 0.2021 179.9044 -179.5638 1.0741 -0.2398 -179.6019 0.3715 -179.6814 -179.529 0.418 0.2298 -179.5792 179.3065 -0.5025 -0.1542 179.8231 -179.8575 0.1197 0.2284 -179.7391 179.5924 -0.3751 -179.1779 0.0629 0.8762 -179.883 178.9432 -0.3635 -1.25 179.4433 -179.9857 0.1449 0.0367 -179.8327 179.9488 -0.1819 -0.0833 179.7861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 210 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= 11935 NPrTT= 60495 LenC2= 9608 LenP2D= 30568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.28D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00332 0.00516 0.00616 0.00681 0.00827 0.01289 0.01483 0.01531 0.01658 0.01895 0.02012 0.02061 0.02069 0.02078 0.02089 0.02099 0.02102 0.02110 0.02112 0.02119 0.02123 0.02129 0.02176 0.02248 0.04309 0.05115 0.05476 0.05736 0.07905 0.09214 0.09686 0.09829 0.10598 0.12608 0.14719 0.15910 0.15933 0.15978 0.15999 0.15999 0.16001 0.16003 0.16006 0.16046 0.16109 0.16283 0.18587 0.19585 0.21420 0.22010 0.22056 0.22458 0.22931 0.23619 0.23951 0.24418 0.24730 0.24974 0.24995 0.25025 0.25141 0.25551 0.27776 0.28429 0.30163 0.32125 0.32389 0.32516 0.33020 0.33533 0.33966 0.34115 0.34122 0.34169 0.34270 0.34624 0.34644 0.34723 0.34800 0.34953 0.35298 0.36853 0.38766 0.41639 0.41744 0.41801 0.41950 0.44797 0.45062 0.45394 0.45472 0.45606 0.46189 0.47360 0.48382 0.52947 0.77273 0.95103 RFO step: Lambda=-4.25917565D-08. 1 2 3 0.00161190 0.00000130 0.00000000 0.00000092 0.00000001 0.00000001 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 R36 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.46537 3.54430 2.77263 1.87380 2.44134 2.44104 2.80292 2.97391 2.87335 2.10258 2.86293 2.08862 2.08819 2.67209 2.67761 2.68781 2.68930 2.66968 2.07485 2.66151 2.06673 2.65964 2.07130 2.66283 2.07015 2.67408 2.06783 2.68240 2.07122 2.66978 2.06581 2.66763 2.06595 2.08034 2.08120 2.08116 1.79076 1.90422 2.16487 2.05893 2.05938 1.93201 1.88239 1.92208 1.93350 1.88175 1.91236 1.95838 1.88180 1.87143 1.93311 1.93670 1.87915 2.09695 2.11438 2.07122 2.10842 2.10398 2.06967 2.11444 2.09474 2.07395 2.10533 2.07664 2.10087 2.11559 2.08383 2.08371 2.11410 2.08078 2.08797 2.09172 2.07894 2.11250 2.10129 2.09001 2.09187 2.06951 2.13008 2.08359 2.06973 2.12891 2.08454 2.16792 2.03294 2.08231 2.07746 2.07795 2.12775 1.83752 1.93463 1.93401 1.90983 1.90999 1.93522 -0.00211 3.13226 3.13895 1.07551 -1.08091 1.05810 -3.10726 -1.02112 0.00060 3.13522 3.14099 -0.00758 -1.05678 3.09306 1.07399 3.13903 1.00569 -1.01338 1.04662 -1.08673 -3.10579 2.74034 -0.44014 -1.42595 1.67676 0.64806 -2.53242 -1.53195 1.55820 0.57196 -2.62107 2.65806 -0.53497 3.09446 -0.05843 -0.00920 3.12109 -3.09744 0.07234 0.00583 -3.10757 3.09356 -0.05876 0.00242 3.13328 -3.09474 0.07466 -0.00346 -3.11725 0.00292 3.13698 -3.12751 0.00655 0.00377 -3.13240 3.11679 -0.01939 -0.00273 3.13520 -3.13359 0.00434 0.00479 -3.13334 3.11845 -0.01967 3.14094 0.00676 0.00703 -3.12715 3.13835 -0.01010 -0.00867 3.12607 3.13855 0.00414 0.00052 -3.13389 -3.13957 -0.00516 -0.00135 3.13306 0.00001 0.00004 0.00004 -0.00002 0.00001 0.00001 -0.00004 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00009 -0.00009 0.00024 -0.00001 0.00001 0.00002 0.00023 -0.00010 -0.00009 -0.00004 0.00005 0.00004 -0.00006 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 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-0.00005 -0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00005 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00030 0.00029 -0.00008 -0.00001 -0.00009 -0.00002 0.00010 0.00004 0.00010 0.00004 0.00000 -0.00004 -0.00001 -0.00005 0.00002 0.00006 0.00002 0.00006 0.00000 0.00013 0.00006 -0.00002 0.00000 0.00000 -0.00017 0.00009 -0.00003 -0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00012 0.00006 -0.00008 0.00005 0.00004 0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00002 0.00003 0.00001 0.00002 -0.00003 0.00004 -0.00007 0.00001 -0.00004 0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00005 -0.00004 0.00002 0.00002 -0.00005 0.00001 0.00004 0.00006 0.00000 -0.00007 0.00007 0.00000 -0.00007 -0.00002 -0.00006 0.00008 0.00005 0.00005 -0.00010 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0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00009 -0.00007 -0.00006 0.00003 0.00003 -0.00018 -0.00008 0.00002 0.00007 0.00005 0.00013 -0.00006 0.00009 -0.00003 -0.00002 0.00004 -0.00003 0.00006 -0.00008 0.00002 -0.00007 0.00000 0.00007 0.00000 -0.00004 0.00004 0.00000 0.00006 -0.00006 -0.00003 0.00000 0.00003 -0.00003 -0.00007 0.00011 -0.00006 0.00002 0.00004 -0.00006 0.00002 0.00004 -0.00005 0.00004 0.00001 -0.00003 0.00005 -0.00001 -0.00006 -0.00004 0.00011 -0.00003 -0.00004 0.00007 -0.00006 -0.00005 0.00003 0.00003 0.00000 0.00005 0.00121 0.00109 -0.00059 -0.00056 -0.00061 0.00315 0.00307 0.00319 0.00009 0.00007 -0.00010 -0.00012 -0.00018 -0.00018 -0.00018 0.00000 -0.00001 -0.00001 -0.00023 -0.00023 -0.00023 -0.00206 -0.00229 -0.00229 -0.00253 -0.00211 -0.00234 -0.00039 -0.00030 -0.00032 -0.00024 -0.00034 -0.00026 -0.00022 -0.00022 0.00001 0.00002 0.00024 0.00031 0.00001 0.00008 0.00004 0.00001 -0.00004 -0.00007 -0.00009 -0.00025 -0.00001 -0.00017 -0.00004 -0.00005 -0.00004 -0.00005 0.00000 -0.00007 -0.00007 -0.00014 0.00009 0.00002 0.00012 0.00005 0.00001 0.00009 0.00017 0.00026 -0.00008 0.00005 -0.00007 0.00006 0.00009 -0.00003 0.00016 0.00004 -0.00011 -0.00009 -0.00005 -0.00002 0.00006 0.00004 -0.00002 -0.00004 3.46547 3.54434 2.77293 1.87378 2.44136 2.44106 2.80298 2.97390 2.87323 2.10252 2.86299 2.08865 2.08816 2.67207 2.67763 2.68779 2.68926 2.66971 2.07485 2.66151 2.06675 2.65967 2.07130 2.66284 2.07013 2.67403 2.06782 2.68237 2.07120 2.66976 2.06580 2.66763 2.06594 2.08033 2.08119 2.08115 1.79067 1.90416 2.16481 2.05896 2.05941 1.93183 1.88231 1.92210 1.93357 1.88181 1.91249 1.95832 1.88189 1.87140 1.93309 1.93674 1.87913 2.09701 2.11430 2.07123 2.10835 2.10397 2.06974 2.11445 2.09470 2.07399 2.10533 2.07670 2.10081 2.11556 2.08383 2.08374 2.11407 2.08071 2.08808 2.09166 2.07896 2.11254 2.10123 2.09003 2.09192 2.06946 2.13012 2.08360 2.06970 2.12895 2.08453 2.16786 2.03289 2.08241 2.07743 2.07791 2.12782 1.83746 1.93457 1.93405 1.90985 1.90999 1.93528 -0.00089 3.13335 3.13836 1.07496 -1.08152 1.06125 -3.10419 -1.01793 0.00069 3.13529 3.14089 -0.00769 -1.05696 3.09287 1.07380 3.13903 1.00568 -1.01339 1.04639 -1.08696 -3.10603 2.73829 -0.44243 -1.42824 1.67423 0.64595 -2.53477 -1.53234 1.55790 0.57164 -2.62131 2.65772 -0.53522 3.09424 -0.05865 -0.00919 3.12111 -3.09720 0.07265 0.00584 -3.10750 3.09360 -0.05875 0.00237 3.13321 -3.09483 0.07441 -0.00347 -3.11742 0.00288 3.13693 -3.12755 0.00650 0.00378 -3.13247 3.11672 -0.01952 -0.00264 3.13522 -3.13348 0.00439 0.00480 -3.13324 3.11863 -0.01941 3.14086 0.00681 0.00696 -3.12709 3.13844 -0.01013 -0.00851 3.12611 3.13844 0.00405 0.00047 -3.13392 -3.13950 -0.00512 -0.00137 3.13302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000010 0.007282 0.001612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.214344e-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 R36 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 18 20 6 30 5 5 19 7 8 21 9 22 23 10 11 12 13 14 24 15 25 16 26 17 27 18 28 18 29 19 31 19 32 33 34 35 1.8338 1.8756 1.4672 0.9916 1.2919 1.2917 1.4832 1.5737 1.5205 1.1126 1.515 1.1053 1.105 1.414 1.4169 1.4223 1.4231 1.4127 1.098 1.4084 1.0937 1.4074 1.0961 1.4091 1.0955 1.4151 1.0942 1.4195 1.096 1.4128 1.0932 1.4116 1.0933 1.1009 1.1013 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 6 3 3 4 2 2 2 7 7 8 6 6 6 9 9 22 6 6 10 7 7 12 8 8 14 8 8 15 9 9 16 9 9 17 10 10 18 11 11 18 12 12 19 13 13 19 1 1 14 5 5 16 1 1 1 33 33 34 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 30 4 19 19 7 8 21 8 21 21 9 22 23 22 23 23 10 11 11 12 13 13 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 18 29 29 19 31 31 19 32 32 14 15 15 16 17 17 33 34 35 34 35 35 102.6029 109.104 124.0382 117.9681 117.9936 110.696 107.8532 110.1268 110.7816 107.8166 109.5701 112.2068 107.8193 107.2248 110.7589 110.9645 107.6675 120.1463 121.1452 118.6719 120.8037 120.549 118.5834 121.1486 120.0198 118.8285 120.6265 118.9828 120.3709 121.2145 119.3946 119.3881 121.1291 119.2199 119.632 119.8468 119.1145 121.0372 120.3951 119.7486 119.8555 118.574 122.0446 119.3811 118.587 121.9773 119.4354 124.2127 116.4787 119.3074 119.0298 119.0577 121.9112 105.2822 110.8458 110.8108 109.425 109.4345 110.8802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 20 20 18 18 18 30 30 30 3 3 4 4 2 2 2 8 8 8 21 21 21 2 2 7 7 21 21 6 6 22 22 23 23 6 6 11 11 6 6 10 10 7 7 13 13 7 7 12 12 8 8 24 24 8 8 25 25 9 9 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 31 31 13 13 32 1 1 1 1 1 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 20 20 20 6 6 6 19 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 14 15 33 34 35 7 8 21 16 17 16 17 9 22 23 9 22 23 9 22 23 10 11 10 11 10 11 12 13 12 13 12 13 14 24 14 24 15 25 15 25 16 26 16 26 17 27 17 27 18 28 18 28 18 29 18 29 19 31 19 31 19 32 19 32 1 15 1 15 1 14 1 14 5 17 5 17 5 16 5 -0.1208 179.4651 179.8486 61.6224 -61.9318 60.6246 -178.033 -58.506 0.0342 179.6347 179.9654 -0.4341 -60.5493 177.219 61.5349 179.8533 57.6216 -58.0626 59.9669 -62.2648 -177.9489 157.01 -25.2179 -81.7008 96.0713 37.1308 -145.0971 -87.7745 89.2783 32.7708 -150.1765 152.2959 -30.6514 177.2996 -3.3478 -0.5271 178.8255 -177.4701 4.1449 0.334 -178.0509 177.2481 -3.3667 0.1384 179.5237 -177.3157 4.2777 -0.1985 -178.6051 0.1672 179.7355 -179.1929 0.3754 0.2163 -179.4732 178.5788 -1.1107 -0.1565 179.6339 -179.5417 0.2486 0.2742 -179.527 178.6743 -1.1269 179.9625 0.3876 0.4026 -179.1723 179.8141 -0.5787 -0.4968 179.1105 179.8259 0.2373 0.0298 -179.5588 -179.8839 -0.2954 -0.0775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2303999999998 AuxInfo=1/0/N:20,12,13,10,11,16,17,14,15,7,9,8,19,18,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:35SOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s2;s6;s6;s7;s8;s8;s9;s9;s10;s11;s12;s13;s1s14s15;s5s16s17;s1;s6;s7;s7;s10;s11;s12;s13;s14;s15;s2;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.576823 0.000000 12.913461 7.413674 0.000000 13.112951 7.080431 2.163052 0.000000 12.408199 6.637663 1.220703 1.220564 0.000000 6.051887 1.440590 7.104210 7.146761 6.490324 0.000000 6.749490 2.437045 6.421584 6.422516 5.764424 1.545634 0.000000 4.540485 2.355404 8.518978 8.627806 7.948499 1.511773 2.518429 0.000000 8.207294 3.080791 4.951508 4.952267 4.266434 2.519816 1.498026 3.840130 0.000000 4.068380 3.641407 8.931864 9.346272 8.528632 2.517319 3.285990 1.400777 4.530570 0.000000 3.984219 2.672037 9.585639 9.447185 8.898531 2.531480 3.405632 1.403289 4.774678 2.427636 0.000000 8.816708 4.108335 4.128185 4.723500 3.762668 3.299368 2.517217 4.546475 1.406606 4.885329 5.706914 0.000000 9.141101 3.385402 4.723201 4.129524 3.762947 3.401887 2.517102 4.771749 1.406101 5.690598 5.440985 2.432963 0.000000 2.789259 4.750217 10.303643 10.721881 9.908772 3.806791 4.522423 2.426426 5.855237 1.398960 2.803704 6.234921 6.982644 0.000000 2.669259 4.049060 10.873926 10.807427 10.226982 3.813020 4.609211 2.425357 6.044777 2.803316 1.394959 6.897192 6.778243 2.433725 0.000000 10.196564 5.114369 2.736979 3.575247 2.488751 4.532393 3.798388 5.869864 2.428517 6.234561 6.997293 1.392620 2.808420 7.595361 8.232198 0.000000 10.480260 4.551961 3.575142 2.737902 2.488880 4.608649 3.798823 6.047542 2.428734 6.887393 6.781746 2.808842 1.393085 8.223775 8.132939 2.444908 0.000000 1.756342 4.901055 11.186873 11.376645 10.670970 4.299453 5.055192 2.787742 6.491404 2.412769 2.414277 7.110684 7.441060 1.395344 1.401549 8.482062 8.762815 0.000000 10.948613 5.288834 2.311008 2.311108 1.476471 5.061817 4.287956 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0.94856 0.85561 -0.03874 -0.18437 0.18152 1.17417 0.81437 0.72371 0.81290 0.94243 0.84701 0.95297 0.25282 0.13424 0.24399 0.51568 0.25158 0.50888 0.24432 0.50604 0.24735 0.52045 0.24512 0.51114 0.20820 0.51684 0.23081 0.51574 0.21635 0.51999 0.23932 0.51617 0.23627 0.49264 0.14819 0.50663 0.21003 0.50658 0.20874 0.50499 0.22710 0.51009 0.22818 0.50866 0.22339 3.8850 -1.9911 -0.6218 4.4096 -161.8313 -114.5507 -127.3909 -17.4569 5.1108 -2.8741 -27.2403 20.0403 7.2000 -17.4569 5.1108 -2.8741 228.5465 3.7210 33.8084 -26.4686 -63.2295 -12.7508 -75.2243 4.5714 2.6643 -9.4515 -16054.8187 -934.2161 -337.4911 -567.0552 604.2994 111.5482 15.0707 300.2526 34.5985 -2387.2761 -2522.3887 -220.5858 34.6530 89.7661 37.3559 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 0 274.2303999999998 AuxInfo=1/0/N:20,12,13,10,11,16,17,14,15,7,9,8,19,18,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:35SOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s2;s6;s6;s7;s8;s8;s9;s9;s10;s11;s12;s13;s1s14s15;s5s16s17;s1;s6;s7;s7;s10;s11;s12;s13;s14;s15;s2;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.794908 0.000000 13.293691 7.261337 0.000000 13.279826 6.883038 2.281627 0.000000 12.635441 6.421661 1.291903 1.291741 0.000000 6.198951 1.467211 7.215351 7.219957 6.536335 0.000000 6.878063 2.502271 6.524114 6.524342 5.817644 1.573726 0.000000 4.679502 2.415068 8.694968 8.699137 8.026514 1.520510 2.546874 0.000000 8.376140 3.009902 5.039903 5.041073 4.303598 2.563989 1.514996 3.897395 0.000000 4.175554 3.711387 9.295345 9.591273 8.781890 2.543795 3.304416 1.414010 4.663830 0.000000 4.105959 2.768351 9.653868 9.368852 8.853544 2.558952 3.452344 1.416928 4.781209 2.435096 0.000000 9.185380 4.030052 4.182891 4.804697 3.779885 3.395914 2.554445 4.728306 1.422329 5.196320 5.833786 0.000000 9.162451 3.243392 4.805186 4.185048 3.780977 3.406826 2.551894 4.736158 1.423114 5.743289 5.311793 2.446451 0.000000 2.878071 4.850348 10.688961 10.950944 10.163682 3.850358 4.546757 2.462077 5.981267 1.412735 2.824823 6.560372 7.007232 0.000000 2.774683 4.161834 10.998802 10.751020 10.221118 3.852909 4.650448 2.454506 6.068500 2.813017 1.408411 7.073314 6.651472 2.446163 0.000000 10.565902 4.978955 2.776294 3.653248 2.495938 4.620817 3.852483 6.037868 2.465503 6.563426 7.086422 1.407420 2.832962 7.942905 8.377305 0.000000 10.547452 4.362269 3.652354 2.776758 2.495324 4.630445 3.851889 6.045680 2.466621 7.009942 6.660896 2.832401 1.409110 8.320764 8.022629 2.469242 0.000000 1.833794 5.036920 11.477800 11.484701 10.823756 4.368129 5.108213 2.848452 6.588549 2.447052 2.453880 7.394245 7.404572 1.415062 1.419466 8.762910 8.773355 0.000000 11.163140 5.093703 2.380408 2.380589 1.483241 5.105875 4.334470 6.577315 2.820364 7.337994 7.419626 2.424633 2.425272 8.708399 8.772696 1.412784 1.411648 9.356451 0.000000 1.875564 7.803430 13.740579 14.020769 13.235592 6.933427 7.538275 5.474756 9.011698 4.513086 5.343116 9.582076 10.006247 3.109562 4.229246 10.977469 11.354613 2.895073 11.773014 0.000000 6.681469 2.124650 6.886771 7.190580 6.376282 1.112638 2.187711 2.164086 2.790361 2.706940 3.398693 3.150999 3.811344 4.094331 4.576035 4.319060 4.827912 4.863946 5.013064 7.185515 0.000000 6.674461 3.432676 6.857763 7.146111 6.310778 2.182370 1.105251 2.745098 2.168816 3.009613 3.827142 2.716820 3.418361 4.191811 4.810646 4.104284 4.604129 4.967606 4.852044 7.086811 2.503008 0.000000 6.646436 2.733270 7.148619 6.855600 6.310975 2.174303 1.105020 2.739194 2.171229 3.653609 3.210833 3.428170 2.706889 4.682594 4.339528 4.610411 4.098575 4.971403 4.852327 7.498933 3.081309 1.784370 0.000000 5.044590 4.095460 8.802809 9.349139 8.428014 2.751922 3.342211 2.181379 4.509900 1.097964 3.434937 4.741385 5.753766 2.167308 3.910819 6.083204 6.910043 3.434548 7.026396 5.050675 2.522410 2.824767 3.957336 0.000000 4.950144 2.397515 9.449329 8.922388 8.544474 2.756104 3.585770 2.169226 4.709032 3.423308 1.093666 5.902123 4.945234 3.918210 2.176533 7.036112 6.249104 3.446641 7.161590 6.338377 3.706772 4.226426 3.191447 4.335854 0.000000 8.848020 4.416481 4.839224 5.774549 4.660221 3.468013 2.758741 4.603433 2.180549 4.770624 5.861870 1.096084 3.440379 6.100959 6.986468 2.167085 3.928456 7.097007 3.419203 9.042591 3.015191 2.515257 3.753756 4.126307 6.126530 0.000000 8.805132 3.065027 5.776279 4.844361 4.663022 3.490565 2.751370 4.619671 2.178853 5.778701 4.903921 3.438404 1.095476 6.927354 6.208005 3.928233 2.170737 7.116142 3.420550 9.823599 4.159091 3.732866 2.489531 5.991929 4.373598 4.344559 0.000000 3.065497 5.816130 11.236161 11.673840 10.809729 4.710433 5.312271 3.443269 6.698384 2.167376 3.918829 7.109935 7.828313 1.094248 3.447123 8.487490 9.104738 2.190092 9.372947 2.602040 4.784339 4.781490 5.534726 2.474590 5.012084 6.507886 7.835989 0.000000 2.867210 4.789080 11.776069 11.357981 10.925335 4.729137 5.485079 3.444327 6.853871 3.909003 2.171833 7.954625 7.272795 3.440278 1.096040 9.219362 8.634036 2.182929 9.498163 4.609794 5.521591 5.738973 5.026784 5.006764 2.505294 7.952348 6.694276 4.357797 0.000000 7.771551 0.991573 6.398716 5.965031 5.536272 2.021935 2.684141 3.283465 2.646600 4.488718 3.748326 3.570630 2.649610 5.718529 5.147827 4.302072 3.568837 5.997332 4.277723 8.727454 2.382318 3.684587 3.042042 4.698664 3.323002 4.135140 2.642268 6.636210 5.761754 0.000000 11.277534 5.894303 2.429128 3.973396 2.691001 5.442333 4.745170 6.816320 3.466375 7.186706 7.956413 2.192836 3.925762 8.558318 9.212275 1.093180 3.448323 9.487981 2.169434 11.546350 4.976745 4.831811 5.574931 6.571584 7.981780 2.525475 5.020997 9.000344 10.102653 5.227774 0.000000 11.246229 4.963044 3.973862 2.430761 2.691443 5.456137 4.743602 6.827751 3.467320 7.891204 7.282114 3.925289 2.193730 9.165809 8.639752 3.448960 1.093253 9.504010 2.169060 12.168513 5.738516 5.565531 4.821823 7.875615 6.734537 5.021305 2.529901 10.002099 9.149426 4.147594 4.332506 0.000000 2.412067 8.823249 14.833174 15.090269 14.318658 8.001256 8.594736 6.525041 10.078823 5.607130 6.285320 10.669372 11.047514 4.199074 5.073727 12.067388 12.407671 3.835997 12.852349 1.100866 8.275248 8.146158 8.503259 6.148886 7.232151 10.130298 10.824932 3.691029 5.278649 9.762552 12.638454 13.202930 0.000000 2.490134 7.801403 13.328282 13.682268 12.859936 6.787704 7.183185 5.402258 8.643087 4.340947 5.436045 9.154561 9.696094 3.023605 4.461036 10.555009 11.033768 3.102779 11.399309 1.101326 7.039709 6.605504 7.147893 4.757751 6.466155 8.568604 9.565639 2.374516 4.966229 8.684625 11.092856 11.881191 1.797569 0.000000 2.489643 7.688988 13.550147 13.936922 13.107846 6.808220 7.566860 5.406402 8.984955 4.345896 5.435693 9.450388 10.034506 3.029270 4.457974 10.818513 11.338647 3.105068 11.671636 1.101301 6.904655 7.120327 7.674194 4.758742 6.456813 8.857184 9.933204 2.378122 4.956487 8.584586 11.327327 12.186397 1.797655 1.813938 0.000000 1.3535948 0.0850967 0.0818798 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= 218 218 218 218 218 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 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= 11935 NPrTT= 60495 LenC2= 9542 LenP2D= 30318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.90D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1257.31111319904 -1257.35869130906 -0.047578110021 -1254.80432955431 2.554361754749 -1257.50065479104 -2.696325236730 -1257.72250948868 -0.221854697641 -1257.78023040776 -0.057720919080 -1257.78284982756 -0.002619419799 -1257.78865025381 -0.005800426245 -1257.78984134153 -0.001191087728 -1257.79008028017 -0.000238938634 -1257.79015611294 -0.000075832770 -1257.79020249446 -0.000046381523 -1257.79021034706 -0.000007852602 -1257.79021240580 -0.000002058736 -1257.79035301568 -0.000140609881 -1257.79035327738 -0.000000261702 -1257.79035318409 0.000000093288 -1257.79035328054 -0.000000096442 -1257.79035331399 -0.000000033451 -1257.79035331471 -0.000000000727 -1257.79035331480 -0.000000000083 -1257.79035331485 -0.000000000056 -1257.79035331 22 1.253853730474e+03 -5.956616593502e+03 1.942291029800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52848860e+00 -7.83375008e-01 -2.44646110e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030917224 0.024009992 -0.013530468 0.002401811 0.019018552 0.004450653 -0.030415424 -0.085537649 0.032470499 -0.052912021 0.079302806 -0.014775452 0.067109924 0.004993752 -0.014513099 0.005594277 -0.001244800 0.002019785 0.004853273 -0.007324240 -0.014655236 -0.010149005 -0.003771383 0.006428221 0.008603448 0.000673026 -0.007286434 -0.000794267 -0.001861430 -0.000214563 -0.003051862 0.009627700 -0.002789417 0.002144396 -0.002819962 0.001507558 0.002190522 0.004863663 -0.000470170 -0.003545250 -0.009922646 0.002420986 -0.004872714 0.008587747 -0.001274422 -0.010240235 -0.011127337 0.006101543 -0.014962781 0.009010967 0.000763945 -0.002720956 -0.002010403 0.001171395 0.011440027 0.001529804 -0.002656567 0.005953605 -0.021855903 0.005389005 0.002143344 -0.005453526 -0.005317346 -0.001601777 0.000193393 0.004682021 0.000204917 -0.000468749 0.006115330 -0.003490182 -0.004397666 0.001963937 0.000119384 -0.000679884 0.001091257 0.002514903 -0.002745449 -0.000242276 0.001485397 0.001786562 -0.002076945 0.002632833 -0.003815158 0.000374028 0.002838724 0.001491136 -0.000642120 -0.010379288 0.002331765 0.002643224 -0.000722533 0.001826644 -0.000602552 -0.000184003 -0.002011903 0.000633733 0.000619685 0.001796835 -0.000854732 -0.002274874 -0.003500705 -0.003049523 -0.001450522 -0.000495551 0.004724201 0.085537649 0.016359863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1257.81363396993 -1257.81366087608 -0.000026906154 -1257.81366075219 0.000000123895 -1257.81366104244 -0.000000290252 -1257.81366105439 -0.000000011948 -1257.81366108004 -0.000000025649 -1257.81366108269 -0.000000002654 -1257.81366108270 -0.000000000010 -1257.81366108269 0.000000000008 -1257.81366108 9 1.252602967554e+03 -5.910956804423e+03 1.920248940817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.095117 -18.804341 -18.804324 -18.775537 -14.215185 -9.983391 -9.977544 -9.955100 -9.947708 -9.947670 -9.945245 -9.942771 -9.941811 -9.931140 -9.925484 -9.920426 -9.917780 -9.917096 -9.913622 -9.909905 -7.696202 -5.719712 -5.714325 -5.705228 -1.113359 -0.958049 -0.946361 -0.827240 -0.793955 -0.763999 -0.740831 -0.715996 -0.709878 -0.685348 -0.679173 -0.638878 -0.603766 -0.589032 -0.573399 -0.559875 -0.544238 -0.522712 -0.502265 -0.478261 -0.472701 -0.464626 -0.461790 -0.447667 -0.433783 -0.426610 -0.415753 -0.412341 -0.411287 -0.403478 -0.398126 -0.394510 -0.381871 -0.369868 -0.362335 -0.355299 -0.346448 -0.335208 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0.719832 0.733601 0.776668 0.782869 0.794644 0.812648 0.824108 0.852205 0.863022 0.880362 0.889889 0.903411 0.906027 0.935371 0.948830 0.959413 0.970602 0.982312 0.991098 1.015420 1.032950 1.039516 1.051383 1.057230 1.077011 1.095205 1.117250 1.124260 1.166873 1.188061 1.204747 1.220510 1.275946 1.297220 1.317614 1.353769 1.364072 1.388862 1.434089 1.480182 1.539444 1.723285 1.744370 5.119696 5.137773 5.231028 7.434317 22.250851 22.338123 22.501334 22.524334 22.540498 22.546128 22.565632 22.590076 22.616115 22.649411 22.662513 22.682288 22.716388 22.743284 22.780798 31.338417 41.444388 41.514468 41.549086 191.687661 121.096156 29.116387 29.117323 29.117992 22.046852 15.954710 15.959660 15.955431 15.953542 15.954902 15.955932 15.954537 15.954537 15.956557 15.955327 15.954276 15.954603 15.954727 15.954949 15.954542 18.392678 17.452302 17.460866 17.473384 2.496530 2.818766 2.507022 1.566846 1.538098 1.720884 1.772260 1.630271 1.710845 1.608309 1.704280 1.810922 1.819702 1.479918 1.877281 1.463658 1.505358 1.500520 2.145026 1.381982 1.702651 1.359700 1.792574 1.513502 2.071821 1.318217 1.380051 1.276130 1.363783 1.253181 1.271219 0.985597 1.250427 1.338151 1.259994 1.240322 1.462679 1.236484 1.233757 1.650404 1.480232 1.976724 1.818480 2.174627 1.398294 1.463248 2.380777 1.470476 2.586905 1.576173 1.637464 1.716785 2.436985 1.407140 1.796716 1.388251 1.579150 1.890349 2.212469 1.611114 2.369149 1.782527 1.521272 1.367359 1.552003 1.807786 1.236650 1.276325 1.628865 1.421089 1.382640 1.312053 1.453879 1.234573 1.732198 1.408168 1.120782 1.891498 1.468223 1.462275 1.619358 1.330030 2.489650 1.629736 1.228583 1.578037 1.222452 1.149373 1.402269 1.348715 1.461762 1.583385 1.678448 1.804662 1.582148 1.488676 1.790585 1.527566 1.530180 1.494709 1.737301 1.688303 1.846065 1.839747 1.768558 1.754412 1.848242 1.921511 1.510975 2.159871 1.958776 2.017612 1.913664 1.772619 1.782168 1.678984 2.161439 1.779683 1.930943 2.034128 1.720914 1.945736 1.928550 1.936082 1.993654 2.564636 1.814752 1.943481 2.293150 2.521354 2.401376 2.210898 2.210409 2.665918 3.132906 2.916014 2.770705 2.180097 3.084096 2.179915 2.285053 2.294121 2.304254 2.433620 2.305163 2.169858 2.473299 2.326039 2.283307 2.515020 2.499274 2.523414 2.649834 2.241883 2.403032 2.912937 2.819157 2.777357 2.765026 2.862784 2.955049 2.875338 2.967677 3.044229 3.090547 2.988256 3.068775 3.012964 3.078853 2.742986 2.760004 2.713956 2.815120 2.807454 2.681416 2.612091 2.677635 2.690063 2.776033 3.060674 2.717073 2.721553 3.149172 3.063446 3.351552 2.971090 3.062628 4.826765 5.091733 5.144657 13.840968 13.880357 13.879846 29.767549 57.410672 57.405677 57.414262 57.398512 57.407653 57.405888 57.408173 57.403137 57.400397 57.377534 57.396105 57.398366 57.397757 57.382569 57.383398 80.066709 105.851812 105.847524 105.838983 495.243723 1.252602967554D+03 PT3508.100S 2018-03-29T05:33:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.263993 -0.466750 -0.186752 -0.186259 0.040898 -0.225443 -0.638447 0.470354 0.509198 -0.461418 -0.364847 -0.374267 -0.411946 -0.164034 -0.240150 -0.362202 -0.361830 -0.247847 0.331804 -0.898597 0.232747 0.246805 0.246610 0.234430 0.280656 0.252355 0.267913 0.240681 0.247553 0.359175 0.283345 0.284680 0.267907 0.261732 0.267953 0.00000 -9.98339 -9.97754 -9.95510 -9.94771 -9.94767 -9.94525 -9.94277 -9.94181 -9.93114 -9.92548 -9.92043 -9.91778 -9.91710 -9.91362 -9.90990 -7.69620 -5.71971 -5.71433 -5.70523 -1.11336 -0.95805 -0.94636 -0.82724 -0.79395 -0.76400 -0.74083 -0.71600 -0.70988 -0.68535 -0.67917 -0.63888 -0.60377 -0.58903 -0.57340 -0.55988 -0.54424 -0.52271 -0.50227 -0.47826 -0.47270 -0.46463 -0.46179 -0.44767 -0.43378 -0.42661 -0.41575 -0.41234 -0.41129 -0.40348 -0.39813 -0.39451 -0.38187 -0.36987 -0.36233 -0.35530 -0.34645 -0.33521 -0.33210 -0.32718 -0.31056 -0.29485 -0.28666 -0.27425 -0.26511 -0.26393 -0.26090 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1.05723 1.07701 1.09521 1.11725 1.12426 1.16687 1.18806 1.20475 1.22051 1.27595 1.29722 1.31761 1.35377 1.36407 1.38886 1.43409 1.48018 1.53944 1.72328 1.74437 5.11970 5.13777 5.23103 7.43432 22.25085 22.33812 22.50133 22.52433 22.54050 22.54613 22.56563 22.59008 22.61611 22.64941 22.66251 22.68229 22.71639 22.74328 22.78080 31.33842 41.44439 41.51447 41.54909 191.68766 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09512 -18.80434 -18.80432 -18.77554 -14.21518 -9.98339 -9.97754 -9.95510 -9.94771 -9.94767 -9.94525 -9.94277 -9.94181 -9.93114 -9.92548 -9.92043 -9.91778 -9.91710 -9.91362 -9.90990 -7.69620 -5.71971 -5.71433 -5.70523 -1.11336 -0.95805 -0.94636 -0.82724 -0.79395 -0.76400 -0.74083 -0.71600 -0.70988 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74105 1.22734 0.97790 1.00782 1.08038 0.85398 1.79155 1.79345 1.81023 0.21198 0.21165 0.20946 0.61163 0.63682 0.84557 0.39859 0.46100 0.92199 1.13235 0.85944 0.94343 0.92924 1.06373 1.05312 1.32088 0.29845 0.35348 0.51269 1.13276 0.85882 0.99137 0.93108 1.27104 0.99843 1.01583 0.40123 0.26248 0.34534 1.13276 0.85882 0.99144 0.93114 1.25305 0.96850 1.06369 0.39123 0.24611 0.37087 1.15967 0.83046 0.89533 0.64494 1.00444 0.94319 0.95955 0.18196 0.07244 0.28028 1.17446 0.81395 0.73981 0.64323 0.89536 0.74990 0.89217 0.11340 0.04512 0.15313 1.17427 0.81407 0.72335 0.70804 0.85606 0.93953 0.88326 0.07598 0.30888 0.14011 1.17436 0.81396 0.75399 0.39767 0.88414 0.91760 0.79535 -0.17441 -0.21831 0.17507 1.17445 0.81392 0.75921 0.41948 0.91194 0.89503 0.75649 -0.15011 -0.21128 0.14157 1.17437 0.81401 0.74799 0.56361 0.91288 0.92081 0.78266 0.12567 0.15365 0.25216 1.17439 0.81401 0.75278 0.55686 0.91317 0.93989 0.75861 0.05270 0.19520 0.21788 1.17439 0.81403 0.75124 0.56719 0.91508 0.91725 0.78114 0.08272 0.15176 0.21628 1.17439 0.81403 0.75072 0.57015 0.91337 0.91376 0.78730 0.06873 0.16264 0.24446 1.17435 0.81407 0.74795 0.53721 0.90922 0.92075 0.79371 -0.06109 0.10789 0.22226 1.17437 0.81409 0.75095 0.53428 0.91424 0.91525 0.78692 0.01954 0.07874 0.23458 1.17439 0.81403 0.75572 0.56267 0.92659 0.91674 0.76883 0.10616 0.12425 0.20585 1.17439 0.81403 0.75563 0.56444 0.92946 0.92163 0.76065 0.11500 0.13276 0.19017 1.17445 0.81399 0.74330 0.67061 0.83434 0.93255 0.79753 -0.00459 0.01657 0.23835 1.17440 0.81401 0.76790 0.37147 0.77199 0.94542 0.85524 -0.06626 -0.16976 0.16773 1.17426 0.81437 0.72393 0.81704 0.93777 0.80883 0.95127 0.25124 0.14217 0.24373 0.51606 0.26527 0.51100 0.25012 0.50926 0.24443 0.51622 0.25754 0.51132 0.21132 0.51424 0.23798 0.51306 0.21366 0.51710 0.24546 0.51414 0.24528 0.48530 0.15618 0.50644 0.20684 0.50628 0.20532 0.50541 0.23160 0.50715 0.22916 0.50701 0.22779 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 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.207604 -0.466822 -0.208400 -0.207608 0.027740 -0.220531 -0.623525 0.480579 0.489303 -0.447810 -0.375486 -0.371070 -0.399536 -0.166332 -0.222956 -0.355228 -0.358155 -0.217096 0.367876 -0.864600 0.218674 0.238887 0.246314 0.226248 0.277355 0.247778 0.273273 0.237441 0.240581 0.358514 0.286722 0.288400 0.262985 0.263689 0.265195 0.00000 1.77103037e+00 -1.13383591e+00 -3.23470684e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5015 -2.8819 -0.8222 5.4079 -164.8909 -115.1769 -128.1254 -13.8470 2.9946 -3.8746 -28.8265 20.8875 7.9390 -13.8470 2.9946 -3.8746 276.4744 -18.4291 32.6029 -27.5907 -97.5185 -18.7321 -75.3561 -3.4161 2.9900 -4.5785 -16834.2816 -883.7807 -363.8318 -431.5089 484.5506 181.4076 2.4302 291.4173 29.2780 -2481.4364 -2619.3580 -214.0731 41.3238 78.3868 39.0048 0 -1257.8136611 6.375E-9 2.226E-5 -21.4318147,15.5293346,5.9024802,-10.2948881,2.2264365,-2.8806566 C01 [X(C15H15N1O3S1)] 1.7710304 -1.1338359 -0.3234707 @ 0.000012621 0.000047436 -0.000013644 -0.000025646 0.000060112 -0.000022537 -0.000018334 0.000007579 0.000017507 -0.000018973 0.000006409 0.000012617 0.000076966 -0.000014469 -0.000050585 0.000030016 -0.000065692 0.000007677 0.000007298 -0.000004014 0.000002110 -0.000006714 0.000008581 0.000022050 -0.000039866 0.000029585 -0.000004237 -0.000010518 0.000004184 0.000012002 -0.000016856 -0.000006122 -0.000011397 0.000008238 -0.000014510 0.000008106 -0.000009752 -0.000004108 -0.000013485 0.000041211 -0.000001267 -0.000010377 0.000036682 0.000008464 -0.000015592 0.000033784 -0.000004023 0.000001729 0.000035817 0.000002609 0.000006196 -0.000061633 -0.000019963 0.000015471 -0.000079336 0.000012346 0.000019979 -0.000004005 -0.000067517 0.000017870 -0.000005096 0.000010468 -0.000021571 -0.000001209 -0.000005335 -0.000013268 0.000002748 -0.000006471 0.000006830 -0.000005609 0.000001668 0.000005400 0.000000295 0.000006752 -0.000002490 -0.000000986 0.000002972 0.000002335 0.000007845 -0.000003447 0.000000924 0.000000035 -0.000000833 0.000005776 -0.000005215 -0.000002574 -0.000001491 0.000028596 -0.000012829 0.000014327 -0.000003853 0.000003774 0.000006475 -0.000006278 -0.000002689 -0.000008824 -0.000000526 0.000009783 -0.000000087 -0.000000642 0.000004489 0.000001271 -0.000001105 0.000008651 0.000002935 274.2303999999998 AuxInfo=1/0/N:20,12,13,10,11,16,17,14,15,7,9,8,19,18,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:35SOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s2;s6;s6;s7;s8;s8;s9;s9;s10;s11;s12;s13;s1s14s15;s5s16s17;s1;s6;s7;s7;s10;s11;s12;s13;s14;s15;s2;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000285016 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2303999999998 0 1 AuxInfo=1/0/N:20,12,13,10,11,16,17,14,15,7,9,8,19,18,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:35SOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s2;s6;s6;s7;s8;s8;s9;s9;s10;s11;s12;s13;s1s14s15;s5s16s17;s1;s6;s7;s7;s10;s11;s12;s13;s14;s15;s2;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6176.inp" -scrdir="/scratch/" chk=000285016-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 000285016 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000127 0.000035 0.102080 0.029197 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.429473e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1480.2912654940 238 552 238 76 76 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 0 274.2303999999998 AuxInfo=1/0/N:20,12,13,10,11,16,17,14,15,7,9,8,19,18,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:35SOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s2;s6;s6;s7;s8;s8;s9;s9;s10;s11;s12;s13;s1s14s15;s5s16s17;s1;s6;s7;s7;s10;s11;s12;s13;s14;s15;s2;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.794907 0.000000 13.293691 7.261338 0.000000 13.279826 6.883039 2.281627 0.000000 12.635441 6.421662 1.291903 1.291742 0.000000 6.198951 1.467210 7.215351 7.219957 6.536335 0.000000 6.878063 2.502271 6.524114 6.524342 5.817644 1.573726 0.000000 4.679502 2.415068 8.694968 8.699137 8.026514 1.520510 2.546874 0.000000 8.376140 3.009902 5.039903 5.041073 4.303598 2.563989 1.514996 3.897395 0.000000 4.175554 3.711386 9.295346 9.591273 8.781890 2.543795 3.304417 1.414010 4.663830 0.000000 4.105959 2.768350 9.653868 9.368852 8.853544 2.558952 3.452344 1.416928 4.781209 2.435095 0.000000 9.185380 4.030052 4.182891 4.804697 3.779885 3.395914 2.554446 4.728306 1.422329 5.196320 5.833786 0.000000 9.162451 3.243392 4.805187 4.185049 3.780977 3.406826 2.551894 4.736158 1.423114 5.743290 5.311793 2.446451 0.000000 2.878071 4.850347 10.688961 10.950944 10.163682 3.850358 4.546757 2.462077 5.981267 1.412734 2.824822 6.560372 7.007232 0.000000 2.774682 4.161834 10.998803 10.751021 10.221119 3.852910 4.650449 2.454507 6.068501 2.813017 1.408412 7.073315 6.651472 2.446163 0.000000 10.565901 4.978955 2.776295 3.653248 2.495939 4.620816 3.852482 6.037868 2.465503 6.563425 7.086422 1.407419 2.832963 7.942904 8.377305 0.000000 10.547451 4.362269 3.652354 2.776759 2.495325 4.630444 3.851888 6.045679 2.466621 7.009942 6.660895 2.832401 1.409109 8.320763 8.022630 2.469242 0.000000 1.833794 5.036920 11.477800 11.484702 10.823756 4.368130 5.108214 2.848453 6.588550 2.447052 2.453881 7.394245 7.404573 1.415062 1.419466 8.762910 8.773355 0.000000 11.163140 5.093703 2.380408 2.380590 1.483242 5.105874 4.334469 6.577314 2.820363 7.337993 7.419625 2.424633 2.425271 8.708398 8.772696 1.412784 1.411648 9.356451 0.000000 1.875564 7.803430 13.740580 14.020770 13.235593 6.933428 7.538275 5.474756 9.011699 4.513086 5.343116 9.582077 10.006248 3.109562 4.229246 10.977469 11.354612 2.895073 11.773014 0.000000 6.681468 2.124649 6.886771 7.190580 6.376282 1.112637 2.187710 2.164086 2.790361 2.706940 3.398692 3.150999 3.811344 4.094330 4.576035 4.319060 4.827912 4.863946 5.013064 7.185515 0.000000 6.674461 3.432676 6.857763 7.146111 6.310778 2.182369 1.105251 2.745098 2.168816 3.009613 3.827142 2.716820 3.418362 4.191811 4.810646 4.104284 4.604128 4.967606 4.852044 7.086812 2.503008 0.000000 6.646436 2.733270 7.148619 6.855599 6.310975 2.174303 1.105019 2.739193 2.171228 3.653609 3.210833 3.428170 2.706889 4.682594 4.339529 4.610410 4.098574 4.971404 4.852326 7.498933 3.081309 1.784370 0.000000 5.044590 4.095460 8.802810 9.349140 8.428015 2.751923 3.342212 2.181379 4.509901 1.097965 3.434937 4.741386 5.753767 2.167308 3.910819 6.083204 6.910043 3.434548 7.026396 5.050675 2.522410 2.824768 3.957337 0.000000 4.950143 2.397515 9.449329 8.922388 8.544475 2.756105 3.585771 2.169226 4.709032 3.423307 1.093666 5.902124 4.945234 3.918209 2.176533 7.036112 6.249104 3.446641 7.161590 6.338376 3.706772 4.226426 3.191447 4.335854 0.000000 8.848020 4.416481 4.839225 5.774549 4.660221 3.468013 2.758741 4.603433 2.180549 4.770624 5.861869 1.096084 3.440379 6.100959 6.986469 2.167085 3.928455 7.097007 3.419202 9.042591 3.015191 2.515257 3.753755 4.126307 6.126530 0.000000 8.805132 3.065028 5.776279 4.844361 4.663022 3.490566 2.751370 4.619671 2.178853 5.778702 4.903921 3.438405 1.095476 6.927354 6.208006 3.928233 2.170737 7.116142 3.420549 9.823600 4.159091 3.732866 2.489531 5.991930 4.373599 4.344559 0.000000 3.065496 5.816130 11.236162 11.673840 10.809730 4.710434 5.312272 3.443269 6.698385 2.167376 3.918828 7.109935 7.828313 1.094249 3.447122 8.487490 9.104738 2.190092 9.372947 2.602039 4.784339 4.781491 5.534727 2.474590 5.012084 6.507887 7.835989 0.000000 2.867210 4.789079 11.776069 11.357981 10.925335 4.729137 5.485080 3.444328 6.853871 3.909002 2.171833 7.954626 7.272795 3.440278 1.096040 9.219362 8.634036 2.182929 9.498163 4.609794 5.521590 5.738973 5.026784 5.006764 2.505293 7.952348 6.694276 4.357797 0.000000 7.771551 0.991574 6.398716 5.965031 5.536272 2.021935 2.684141 3.283466 2.646600 4.488718 3.748326 3.570630 2.649610 5.718529 5.147828 4.302072 3.568837 5.997333 4.277723 8.727454 2.382318 3.684588 3.042042 4.698665 3.323003 4.135141 2.642268 6.636211 5.761754 0.000000 11.277534 5.894303 2.429129 3.973396 2.691001 5.442332 4.745169 6.816319 3.466374 7.186705 7.956412 2.192835 3.925762 8.558317 9.212275 1.093179 3.448323 9.487981 2.169433 11.546349 4.976745 4.831811 5.574930 6.571584 7.981780 2.525474 5.020996 9.000344 10.102653 5.227774 0.000000 11.246228 4.963044 3.973862 2.430762 2.691443 5.456137 4.743601 6.827750 3.467319 7.891203 7.282114 3.925289 2.193729 9.165808 8.639752 3.448959 1.093252 9.504010 2.169060 12.168512 5.738515 5.565530 4.821822 7.875615 6.734537 5.021304 2.529900 10.002099 9.149426 4.147593 4.332505 0.000000 2.412067 8.823248 14.833174 15.090269 14.318658 8.001256 8.594736 6.525041 10.078823 5.607129 6.285320 10.669372 11.047513 4.199074 5.073726 12.067387 12.407670 3.835997 12.852349 1.100866 8.275248 8.146158 8.503259 6.148885 7.232150 10.130298 10.824932 3.691029 5.278649 9.762552 12.638454 13.202929 0.000000 2.490135 7.801402 13.328282 13.682267 12.859936 6.787704 7.183185 5.402258 8.643087 4.340947 5.436045 9.154561 9.696094 3.023605 4.461036 10.555008 11.033768 3.102779 11.399308 1.101326 7.039708 6.605504 7.147893 4.757750 6.466155 8.568603 9.565639 2.374515 4.966230 8.684625 11.092856 11.881190 1.797569 0.000000 2.489644 7.688987 13.550147 13.936923 13.107846 6.808220 7.566860 5.406402 8.984956 4.345896 5.435693 9.450388 10.034506 3.029270 4.457973 10.818512 11.338647 3.105068 11.671636 1.101301 6.904654 7.120327 7.674194 4.758742 6.456813 8.857184 9.933205 2.378122 4.956487 8.584586 11.327326 12.186397 1.797655 1.813937 0.000000 C15H15NO3S 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 0 274.2303999999998 AuxInfo=1/0/N:20,12,13,10,11,16,17,14,15,7,9,8,19,18,6,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:35SOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3s4;s2;s6;s6;s7;s8;s8;s9;s9;s10;s11;s12;s13;s1s14s15;s5s16s17;s1;s6;s7;s7;s10;s11;s12;s13;s14;s15;s2;s16;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3535950 0.0850967 0.0818798 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= 11935 NPrTT= 60495 LenC2= 9542 LenP2D= 30318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.90D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 215 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1257.33107466469 -1257.38530484157 -0.054230176879 -1254.86286404060 2.522440800967 -1257.47607520137 -2.613211160774 -1257.72408034904 -0.248005147663 -1257.59298420146 0.131096147581 -1257.67552471417 -0.082540512718 -1257.75747841043 -0.081953696253 -1257.80304479950 -0.045566389072 -1257.81280911473 -0.009764315227 -1257.81361149284 -0.000802378115 -1257.81368289923 -0.000071406388 -1257.81369338398 -0.000010484754 -1257.81370089150 -0.000007507516 -1257.81364509382 0.000055797679 -1257.81363898810 0.000006105721 -1257.81364716693 -0.000008178829 -1257.81364703281 0.000000134113 -1257.81364711565 -0.000000082834 -1257.81364736179 -0.000000246143 -1257.81364738191 -0.000000020123 -1257.81364738203 -0.000000000116 -1257.81364738207 -0.000000000037 -1257.81364738209 -0.000000000019 -1257.81364738 24 1.252603035887e+03 -5.910956874373e+03 1.920248925610e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295831. 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= 28441 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= 1.23D-14 1.00D-09 XBig12= 1.09D+03 1.91D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 6.49D+02 8.48D+00. 105 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.28D+00 1.26D-01. 105 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.09D-03 4.57D-03. 84 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 2.69D-07 4.66D-05. 18 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 2.40D-11 8.56D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 7.31D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 524 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.904 -8.243 189.118 18.791 12.707 96.816 622.062 -10.042 469.727 49.642 52.412 159.638 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2604.100S 2018-03-29T05:44:03.000+02:00 -88.09513 -18.80434 -18.80432 -18.77554 -14.21518 -9.98338 -9.97754 -9.95509 -9.94770 -9.94767 -9.94525 -9.94277 -9.94180 -9.93115 -9.92547 -9.92043 -9.91778 -9.91710 -9.91362 -9.90991 -7.69621 -5.71972 -5.71434 -5.70524 -1.11336 -0.95805 -0.94636 -0.82723 -0.79395 -0.76400 -0.74084 -0.71599 -0.70988 -0.68535 -0.67917 -0.63888 -0.60377 -0.58903 -0.57340 -0.55988 -0.54423 -0.52271 -0.50226 -0.47826 -0.47270 -0.46462 -0.46179 -0.44766 -0.43378 -0.42661 -0.41575 -0.41234 -0.41129 -0.40348 -0.39812 -0.39451 -0.38187 -0.36987 -0.36233 -0.35530 -0.34645 -0.33521 -0.33210 -0.32718 -0.31057 -0.29486 -0.28667 -0.27425 -0.26511 -0.26393 -0.26090 -0.25627 -0.24246 -0.23598 -0.23339 -0.18775 -0.14301 -0.07645 -0.05938 -0.04687 -0.03913 -0.00282 0.02343 0.03485 0.04926 0.06039 0.08049 0.08454 0.08771 0.09199 0.09885 0.10618 0.11293 0.12736 0.13121 0.13201 0.13768 0.14230 0.14708 0.15216 0.15302 0.15347 0.15814 0.17045 0.18378 0.19094 0.19971 0.20384 0.21018 0.21525 0.23693 0.24071 0.24558 0.25326 0.25840 0.26694 0.28128 0.28528 0.29055 0.29938 0.30394 0.30807 0.31396 0.31571 0.32788 0.32963 0.33296 0.34237 0.34466 0.34941 0.36108 0.36615 0.36873 0.37579 0.38064 0.39396 0.39517 0.39618 0.40458 0.40915 0.41114 0.41623 0.42165 0.43204 0.43709 0.44565 0.45529 0.46010 0.47823 0.49218 0.49616 0.51292 0.52828 0.53439 0.54616 0.55647 0.55986 0.57716 0.58824 0.60389 0.61001 0.62058 0.62544 0.63803 0.64643 0.66823 0.67208 0.67752 0.69181 0.69328 0.71405 0.71984 0.73360 0.77666 0.78286 0.79464 0.81264 0.82411 0.85222 0.86301 0.88035 0.88989 0.90340 0.90603 0.93535 0.94883 0.95941 0.97059 0.98231 0.99109 1.01543 1.03294 1.03951 1.05138 1.05722 1.07700 1.09519 1.11727 1.12424 1.16687 1.18808 1.20474 1.22051 1.27593 1.29721 1.31760 1.35375 1.36408 1.38885 1.43409 1.48016 1.53944 1.72328 1.74437 5.11968 5.13778 5.23101 7.43430 22.25086 22.33812 22.50134 22.52433 22.54051 22.54612 22.56563 22.59008 22.61612 22.64941 22.66252 22.68229 22.71639 22.74329 22.78080 31.33842 41.44439 41.51447 41.54909 191.68765 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 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.207660 -0.466800 -0.208403 -0.207609 0.027729 -0.220560 -0.623486 0.480638 0.489335 -0.447790 -0.375493 -0.371091 -0.399583 -0.166371 -0.222842 -0.355160 -0.358283 -0.217275 0.367919 -0.864616 0.218668 0.238879 0.246312 0.226220 0.277382 0.247784 0.273267 0.237477 0.240550 0.358513 0.286716 0.288424 0.262988 0.263693 0.265210 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O N C C C C C C C C C C C C C C C 0.207660 -0.108288 -0.208403 -0.207609 0.027729 -0.001892 -0.138294 0.480638 0.489335 -0.221570 -0.098112 -0.123307 -0.126316 0.071106 0.017707 -0.068445 -0.069858 -0.217275 0.367919 -0.072725 0.00000 -1.81573275e+00 1.04712731e+00 -3.66454036e-01 3.81904489e+02 -8.24292899e+00 1.89118114e+02 1.87905422e+01 1.27070779e+01 9.68159079e+01 -7.6412 -5.7135 -0.0013 -0.0008 0.0009 3.1066 16.2651 19.9864 26.4294 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8285 19.9645 26.4048 40.6511 45.3328 65.1014 69.2163 128.4373 139.5674 156.8788 203.9919 215.2446 222.9646 281.4035 293.9533 330.9367 333.0505 348.8924 355.9796 394.4752 404.0125 410.8513 426.8935 488.1276 506.6453 509.3022 538.2991 611.5675 627.3166 628.7481 653.4268 672.2128 680.5248 720.0699 730.8715 763.1691 798.8390 810.3518 828.5243 847.3409 853.1954 864.7031 876.6696 940.5757 966.2532 976.8417 984.0029 987.9469 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