Gaussian 09 GINC-KIMIK2035 CBGUSER 000243921 EM64L-G09RevD.01 20-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 306.25079999999986 0 1 AuxInfo=1/0/N:12,13,14,15,17,18,11,16,19,20,10,9,3,7,4,8,5,6,1,2/E:(1,2)(3,4)(5,6)(9,10)(13,15)(14,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,16.1,17.1,18.1/rA:31SSOOO1O1O1O1NCC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;;;;s5s6;s1s2;s10;s11;s11;s12;s13;s9s14s15;s1;s2;s3s7s17;s4s8s18;s10;s12;s13;s14;s15;s17;s17;s18;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15541.inp" -scrdir="/scratch/" chk=000243921.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 000243921 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 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 5 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 17 18 18 18 10 17 10 18 19 30 20 31 9 9 19 20 16 11 21 12 13 14 22 15 23 16 24 16 25 19 26 27 20 28 29 1.8149 1.8062 1.8067 1.8033 1.3861 0.9957 1.3834 0.9959 1.2205 1.2201 1.2035 1.2036 1.4792 1.4878 1.1315 1.4084 1.4056 1.3924 1.0939 1.3945 1.0933 1.4038 1.096 1.4031 1.0964 1.489 1.1118 1.115 1.4908 1.1129 1.116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 19 20 5 5 6 1 1 1 2 2 11 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 9 9 14 1 1 1 19 19 26 2 2 2 20 20 28 3 3 7 4 4 8 1 2 3 4 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 17 18 30 31 6 16 16 2 11 21 11 21 21 12 13 13 14 22 22 15 23 23 16 24 24 16 25 25 14 15 15 19 26 27 26 27 27 20 28 29 28 29 29 7 17 17 8 18 18 103.3088 103.1151 112.4507 112.3854 124.8503 117.5369 117.6127 103.6172 110.3578 110.4528 109.1983 111.0575 111.8506 118.3636 121.7458 119.8814 120.3712 119.7787 119.8497 120.1115 120.8386 119.0471 119.131 121.0612 119.8077 119.3705 120.858 119.7714 119.3982 119.4748 121.1269 107.6411 111.7709 107.8041 112.0996 110.9554 106.519 107.4915 112.4713 107.9022 112.1107 110.8086 106.0111 119.7382 109.4629 130.7985 119.9951 109.6183 130.3866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 10 10 10 18 18 18 10 10 10 30 30 31 31 5 5 6 6 1 1 2 2 21 21 10 10 13 13 10 10 12 12 11 11 22 22 11 11 23 23 12 12 24 24 13 13 25 25 1 1 26 26 27 27 2 2 28 28 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 17 17 17 10 10 10 18 18 18 19 19 20 20 16 16 16 16 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 2 11 21 19 26 27 1 11 21 20 28 29 7 17 8 18 14 15 14 15 12 13 12 13 12 13 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 9 15 9 15 9 14 9 14 3 7 3 7 3 7 4 8 4 8 4 8 -174.3847 68.8217 -55.3779 72.433 -51.0789 -167.8119 85.5775 -156.8177 -33.0125 80.4951 -43.3824 -159.9523 -1.1183 178.6689 -1.9269 178.1475 0.3387 -179.5344 -179.779 0.3479 -108.8855 70.0093 137.8417 -43.2636 14.5061 -166.5991 179.7878 0.0083 0.8718 -178.9077 -179.916 -0.5319 -1.0376 178.3464 -0.2321 179.7164 179.5472 -0.5042 0.5633 -179.5513 -178.8318 1.0536 179.8824 -0.2466 -0.0668 179.8042 179.9518 0.0809 0.0652 -179.8057 -77.6401 102.1158 45.6712 -134.5729 164.6261 -15.618 -72.8858 107.1989 51.211 -128.7043 169.4332 -10.4821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57067 LenC2= 9631 LenP2D= 29973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.52D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00603 0.00645 0.00793 0.00893 0.01061 0.01461 0.01567 0.01652 0.01733 0.01961 0.01979 0.02053 0.02066 0.02092 0.02104 0.02120 0.02128 0.02235 0.02593 0.04356 0.05824 0.06557 0.06751 0.07095 0.07381 0.07753 0.09509 0.09557 0.11054 0.11557 0.13741 0.14229 0.15832 0.15966 0.16000 0.16003 0.16038 0.16696 0.17152 0.19587 0.19901 0.20965 0.21614 0.22008 0.22905 0.23204 0.24407 0.24811 0.24999 0.25002 0.25022 0.25057 0.25145 0.25327 0.25657 0.26085 0.27071 0.29715 0.30874 0.31366 0.32044 0.32083 0.32314 0.32433 0.33728 0.33996 0.34091 0.34130 0.34288 0.34436 0.34530 0.40590 0.41241 0.41759 0.44667 0.44851 0.45625 0.46687 0.47853 0.48351 0.48480 0.49403 0.80746 0.95267 1.01573 1.03028 RFO step: Lambda=-1.34747790D-07. 1 2 0.00148348 0.00000097 0.00000042 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 3.63260 3.60608 3.57468 3.59533 2.66656 1.88125 2.66615 1.88219 2.44062 2.44001 2.35695 2.35687 2.80572 2.84873 2.07836 2.68356 2.68688 2.66318 2.06942 2.65588 2.06976 2.66531 2.06556 2.67142 2.06551 2.85233 2.07966 2.07756 2.85383 2.08316 2.07639 1.75081 1.72469 1.90638 1.89577 2.16609 2.05861 2.05849 1.86174 1.95919 1.86824 1.93013 1.88530 1.95481 2.07770 2.12101 2.08433 2.10579 2.08430 2.09309 2.10516 2.08557 2.09243 2.06915 2.12818 2.08585 2.07089 2.12865 2.08364 2.07582 2.07640 2.13096 1.93583 1.88925 1.83049 1.95344 1.91971 1.93116 1.94139 1.86887 1.84898 1.95633 1.91497 1.93002 2.13322 1.92779 2.22191 2.12943 1.94016 2.21354 -2.89537 1.27117 -0.88058 1.31072 -0.83868 -2.90076 1.26146 -2.88668 -0.74182 1.50058 -0.64235 -2.70267 -0.05772 3.06113 -0.04219 3.08787 -0.00006 -3.13778 3.14116 0.00344 -1.97009 1.15318 2.23617 -0.92375 0.13228 -3.02764 3.13109 -0.00703 0.00743 -3.13068 -3.13869 -0.00549 -0.01549 3.11771 0.00324 -3.14057 3.14133 -0.00247 0.01253 -3.13382 -3.12064 0.01620 3.13931 -0.00627 -0.00012 3.13748 3.13602 -0.00157 -0.00094 -3.13853 -1.44451 1.67289 0.66744 -2.49835 2.82166 -0.34412 -1.32287 1.80651 0.76890 -2.38491 2.92026 -0.23355 -0.00004 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00002 -0.00001 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 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 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 0.00004 -0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00004 0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00004 0.00002 -0.00016 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00004 -0.00001 0.00001 -0.00014 0.00006 -0.00002 0.00002 0.00006 -0.00003 -0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00004 -0.00005 0.00004 -0.00004 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00015 -0.00001 0.00007 0.00000 0.00006 0.00004 0.00002 0.00004 -0.00005 0.00004 -0.00006 0.00000 0.00001 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00113 0.00111 0.00119 -0.00041 -0.00030 -0.00038 -0.00091 -0.00091 -0.00093 0.00115 0.00106 0.00106 0.00051 -0.00055 -0.00044 0.00051 -0.00005 -0.00003 -0.00002 0.00000 0.00000 -0.00004 -0.00003 -0.00007 -0.00006 -0.00010 0.00002 0.00005 0.00006 0.00009 0.00000 -0.00003 -0.00004 -0.00007 -0.00001 -0.00002 -0.00005 -0.00006 -0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00004 -0.00002 -0.00004 0.00004 0.00006 0.00003 0.00004 0.00003 -0.00110 -0.00008 -0.00121 0.00001 -0.00112 -0.00090 0.00010 -0.00081 0.00019 -0.00082 0.00019 -0.00024 -0.00011 0.00033 -0.00011 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00008 0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00011 -0.00009 -0.00002 -0.00005 -0.00009 0.00005 0.00004 -0.00012 0.00013 0.00011 -0.00005 -0.00017 0.00010 -0.00004 0.00003 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00024 0.00001 -0.00004 -0.00008 -0.00006 -0.00006 -0.00004 0.00002 0.00005 -0.00004 0.00004 -0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00004 0.00001 0.00008 -0.00020 -0.00010 -0.00016 -0.00007 -0.00013 -0.00008 -0.00011 0.00017 0.00024 0.00023 0.00014 0.00018 -0.00005 0.00010 0.00004 0.00004 0.00001 0.00001 -0.00037 -0.00033 -0.00026 -0.00022 -0.00007 -0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00003 0.00002 0.00002 0.00007 0.00001 0.00005 0.00001 0.00005 0.00004 0.00001 -0.00001 -0.00004 0.00005 0.00005 0.00001 0.00001 -0.00008 -0.00008 -0.00005 -0.00005 0.00114 0.00117 0.00127 0.00130 0.00108 0.00112 0.00006 0.00022 0.00003 0.00019 0.00000 0.00016 -0.00020 -0.00009 0.00017 -0.00007 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 0.00001 0.00001 -0.00009 0.00012 0.00009 -0.00005 -0.00013 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00009 0.00000 0.00002 -0.00008 -0.00001 -0.00002 -0.00002 0.00006 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00004 0.00114 0.00119 0.00099 -0.00051 -0.00047 -0.00046 -0.00104 -0.00099 -0.00104 0.00132 0.00130 0.00129 0.00066 -0.00037 -0.00049 0.00061 0.00000 0.00001 -0.00001 0.00000 -0.00037 -0.00036 -0.00030 -0.00029 -0.00013 -0.00013 0.00002 0.00005 0.00001 0.00005 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00004 -0.00001 0.00003 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 0.00117 0.00008 0.00118 0.00009 0.00109 0.00000 -0.00084 0.00032 -0.00078 0.00038 -0.00082 0.00034 3.63240 3.60599 3.57485 3.59527 2.66656 1.88124 2.66619 1.88219 2.44062 2.44000 2.35693 2.35684 2.80575 2.84873 2.07836 2.68355 2.68688 2.66319 2.06942 2.65588 2.06976 2.66531 2.06556 2.67141 2.06551 2.85228 2.07966 2.07756 2.85382 2.08316 2.07639 1.75078 1.72466 1.90633 1.89575 2.16606 2.05862 2.05850 1.86165 1.95931 1.86833 1.93008 1.88517 1.95487 2.07770 2.12100 2.08435 2.10578 2.08430 2.09310 2.10515 2.08556 2.09244 2.06913 2.12820 2.08585 2.07087 2.12867 2.08364 2.07581 2.07639 2.13098 1.93591 1.88926 1.83052 1.95335 1.91970 1.93114 1.94137 1.86893 1.84898 1.95634 1.91495 1.93000 2.13322 1.92778 2.22191 2.12943 1.94013 2.21358 -2.89422 1.27236 -0.87959 1.31021 -0.83914 -2.90121 1.26042 -2.88767 -0.74286 1.50190 -0.64106 -2.70138 -0.05706 3.06075 -0.04268 3.08847 -0.00006 -3.13777 3.14115 0.00344 -1.97046 1.15281 2.23587 -0.92404 0.13214 -3.02777 3.13111 -0.00697 0.00744 -3.13064 -3.13872 -0.00550 -0.01552 3.11770 0.00324 -3.14054 3.14130 -0.00248 0.01256 -3.13381 -3.12063 0.01619 3.13934 -0.00627 -0.00013 3.13746 3.13599 -0.00160 -0.00096 -3.13854 -1.44334 1.67296 0.66862 -2.49826 2.82276 -0.34412 -1.32371 1.80683 0.76811 -2.38453 2.91944 -0.23321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000014 0.005983 0.001483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.329538e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 5 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 17 18 18 18 10 17 10 18 19 30 20 31 9 9 19 20 16 11 21 12 13 14 22 15 23 16 24 16 25 19 26 27 20 28 29 1.9223 1.9083 1.8916 1.9026 1.4111 0.9955 1.4109 0.996 1.2915 1.2912 1.2472 1.2472 1.4847 1.5075 1.0998 1.4201 1.4218 1.4093 1.0951 1.4054 1.0953 1.4104 1.093 1.4137 1.093 1.5094 1.1005 1.0994 1.5102 1.1024 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 19 20 5 5 6 1 1 1 2 2 11 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 9 9 14 1 1 1 19 19 26 2 2 2 20 20 28 3 3 7 4 4 8 1 2 3 4 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 17 18 30 31 6 16 16 2 11 21 11 21 21 12 13 13 14 22 22 15 23 23 16 24 24 16 25 25 14 15 15 19 26 27 26 27 27 20 28 29 28 29 29 7 17 17 8 18 18 100.3141 98.8175 109.2273 108.6198 124.1079 117.9495 117.9426 106.67 112.2536 107.0425 110.5885 108.0199 112.0026 119.0434 121.5247 119.4236 120.6528 119.4217 119.9252 120.6165 119.4943 119.8874 118.5533 121.9359 119.5107 118.6531 121.9628 119.3835 118.9357 118.9691 122.0949 110.9146 108.2462 104.8795 111.9237 109.9912 110.6471 111.2335 107.0784 105.9385 112.0896 109.7195 110.5818 122.2246 110.4545 127.3061 122.0071 111.1628 126.8263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 10 10 10 18 18 18 10 10 10 30 30 31 31 5 5 6 6 1 1 2 2 21 21 10 10 13 13 10 10 12 12 11 11 22 22 11 11 23 23 12 12 24 24 13 13 25 25 1 1 26 26 27 27 2 2 28 28 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 10 10 10 17 17 17 10 10 10 18 18 18 19 19 20 20 16 16 16 16 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 2 11 21 19 26 27 1 11 21 20 28 29 7 17 8 18 14 15 14 15 12 13 12 13 12 13 14 22 14 22 15 23 15 23 16 24 16 24 16 25 16 25 9 15 9 15 9 14 9 14 3 7 3 7 3 7 4 8 4 8 4 -165.8923 72.8325 -50.4538 75.0988 -48.0528 -166.201 72.2764 -165.3948 -42.5032 85.9768 -36.8042 -154.8518 -3.3069 175.3897 -2.4176 176.9216 -0.0034 -179.7818 179.9753 0.1969 -112.8777 66.0723 128.123 -52.927 7.5789 -173.4712 179.3982 -0.4025 0.4258 -179.3749 -179.8337 -0.3147 -0.8877 178.6313 0.1854 -179.9415 179.9852 -0.1418 0.7178 -179.5548 -178.7994 0.9281 179.8694 -0.3594 -0.0068 179.7644 179.6809 -0.0902 -0.0537 -179.8248 -82.7644 95.8493 38.2413 -143.145 161.6694 -19.7168 -75.7947 103.5053 44.0545 -136.6455 167.3186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.25079999999986 AuxInfo=1/0/N:12,13,14,15,17,18,11,16,19,20,10,9,3,7,4,8,5,6,1,2/E:(1,2)(3,4)(5,6)(9,10)(13,15)(14,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,16.1,17.1,18.1/rA:31SSOOO1O1O1O1NCC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;;;;s5s6;s1s2;s10;s11;s11;s12;s13;s9s14s15;s1;s2;s3s7s17;s4s8s18;s10;s12;s13;s14;s15;s17;s17;s18;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.846387 0.000000 3.154152 4.536257 0.000000 4.298108 3.094091 3.587643 0.000000 7.316762 7.408162 7.155123 8.164782 0.000000 7.171079 7.049929 7.914698 8.583155 2.163296 0.000000 3.524087 5.688796 2.241585 5.098076 8.915337 9.496518 0.000000 5.729767 3.555527 5.778362 2.242157 9.486722 9.592384 7.066798 0.000000 6.615418 6.601626 6.950715 7.771643 1.220459 1.220064 8.638835 8.963418 0.000000 1.814887 1.806697 2.941358 3.004122 6.403264 6.418918 4.324410 4.470399 5.754343 0.000000 2.717736 2.691760 3.569985 4.005950 4.951440 4.951599 5.196235 5.407050 4.267066 1.487808 0.000000 3.683796 3.892281 3.340807 4.291620 4.127111 4.722752 5.276017 5.961182 3.762763 2.487554 1.408361 0.000000 3.332532 3.054577 4.896200 5.132304 4.726341 4.131881 6.303330 6.155921 3.766769 2.527847 1.405620 2.435522 0.000000 4.840391 4.999938 4.551730 5.554131 2.736161 3.575273 6.429146 7.083889 2.489435 3.774970 2.430072 1.392406 2.812766 0.000000 4.578854 4.375964 5.795258 6.228074 3.575001 2.738664 7.300645 7.247721 2.489793 3.801229 2.426361 2.807010 1.394522 2.444545 0.000000 5.198001 5.183748 5.643316 6.396262 2.312301 2.312890 7.346526 7.650373 1.479181 4.275219 2.787891 2.410936 2.415094 1.403817 1.403100 0.000000 1.806187 4.401157 2.348123 5.007959 7.019834 7.276586 2.451036 6.869637 6.554276 2.839953 3.288847 3.611653 4.129474 4.637550 5.054333 5.260507 0.000000 3.564308 1.803305 4.615718 2.349699 8.892250 8.751477 5.484120 2.448682 8.201559 2.827474 4.112573 5.061838 4.778769 6.327519 6.102164 6.760071 4.984350 0.000000 2.666372 4.819743 1.386071 4.489810 7.769889 8.315378 1.203548 6.524921 7.458970 3.282804 4.022593 4.092278 5.148185 5.251811 6.114929 6.149483 1.489007 4.916546 0.000000 4.557879 2.662753 4.690708 1.383427 8.839969 8.957124 5.933522 1.203573 8.295313 3.372546 4.458932 5.077641 5.308453 6.302350 6.489417 6.909700 5.677226 1.490752 5.359574 0.000000 2.451372 2.452231 2.192561 2.188105 6.714259 7.052482 3.873804 4.073786 6.243329 1.131487 2.178748 2.600923 3.462454 3.987787 4.597997 4.794700 2.998681 2.822485 2.906527 2.960073 0.000000 3.856580 4.221779 2.576667 3.838883 4.797118 5.690262 4.698592 5.760606 4.643953 2.682697 2.170372 1.093936 3.425448 2.156796 3.900897 3.405384 3.514633 5.031751 3.589580 4.865298 2.323390 0.000000 3.253649 2.759370 5.436310 5.389446 5.685372 4.788474 6.586485 6.136118 4.637569 2.768206 2.178646 3.432278 1.093264 3.905853 2.149504 3.402314 4.421669 4.536616 5.509694 5.307912 3.850283 4.336351 0.000000 5.711241 5.957475 4.888616 6.089744 2.426227 3.905706 6.814904 7.711162 2.695958 4.658012 3.430468 2.171355 3.908633 1.096000 3.432407 2.168306 5.256761 7.155260 5.696249 6.978173 4.674060 2.502407 5.001639 0.000000 5.316227 5.013856 6.832693 7.151979 3.906200 2.429037 8.224102 7.976626 2.696346 4.696203 3.426316 3.903274 2.171452 3.432637 1.096395 2.167598 5.898378 6.800409 7.058625 7.275906 5.579289 4.997174 2.487790 4.328231 0.000000 2.447045 4.679031 2.549579 5.305834 5.990645 6.369527 3.234897 7.223951 5.594447 2.973940 2.897540 2.919252 3.699205 3.737228 4.377081 4.383560 1.111802 5.527575 2.167692 6.073575 3.175735 2.928462 4.217667 4.293712 5.256694 0.000000 2.395211 5.207933 3.307091 6.027274 7.644395 7.784299 2.690386 7.813589 7.154161 3.806602 4.206101 4.581931 4.822947 5.468341 5.674680 5.951651 1.114983 5.776408 2.155889 6.612133 4.068991 4.558764 4.986624 6.072468 6.399322 1.784443 0.000000 3.164257 2.454537 4.122139 2.591214 9.258144 9.211396 4.609787 3.212343 8.608051 2.913046 4.367655 5.258054 5.162182 6.601757 6.525640 7.134852 4.439760 1.112939 4.214297 2.170241 2.779026 5.101669 4.947181 7.393353 7.273268 5.157646 5.143127 0.000000 4.308860 2.394723 5.687851 3.315081 9.732326 9.409822 6.363368 2.676031 8.965840 3.777501 4.989599 6.044322 5.440862 7.255007 6.758190 7.552619 5.870090 1.116024 5.876042 2.156366 3.914425 6.098150 5.009957 8.128540 7.331741 6.465008 6.559023 1.780260 0.000000 3.991604 5.125387 0.995717 3.556629 7.850541 8.744992 2.366699 5.762077 7.734232 3.699475 4.416217 4.097918 5.782154 5.281077 6.678318 6.458162 3.243421 4.897193 1.991673 4.761896 2.767211 3.190104 6.319295 5.496766 7.733506 3.506390 4.105116 4.350929 5.957905 0.000000 5.201315 3.938331 4.052119 0.995936 8.284770 8.875687 5.704000 2.367760 8.007276 3.805958 4.593635 4.635285 5.741233 5.785394 6.706154 6.715422 5.748461 3.244531 5.126437 1.988766 2.921243 4.075667 6.103519 6.177528 7.650670 5.942423 6.800169 3.541026 4.110282 3.859307 0.000000 0.3770424 0.1695703 0.1414546 -18.80033 -18.78881 -18.78683 -14.22522 -10.06112 -10.05927 -9.97472 -9.97462 -9.96376 -9.95841 -9.95350 -9.94168 -9.94098 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3.954899 4.740471 4.492846 6.098214 5.693464 7.037356 6.842979 3.266530 4.849133 1.976716 4.607107 3.010921 3.620350 6.571807 5.936275 8.078960 3.514299 4.090582 4.253002 5.879284 0.000000 5.335182 4.146264 3.987186 0.996014 9.003064 9.672893 5.462548 2.393004 8.717150 4.121570 5.093819 5.147996 6.328333 6.393051 7.377265 7.383095 5.719517 3.271166 4.966457 1.969757 3.224121 4.468878 6.634742 6.775118 8.348349 5.941292 6.716013 3.552254 4.090524 3.699317 0.000000 0.3842244 0.1521176 0.1309399 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= 229 229 229 229 229 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57067 LenC2= 9487 LenP2D= 29306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.27D-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= 228 229 229 229 229 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1726.07522654172 -1725.43174665521 0.643479886516 -1720.37917752430 5.052569130907 -1726.22687214948 -5.847694625175 -1726.54043970458 -0.313567555100 -1726.55775212834 -0.017312423759 -1726.59988220323 -0.042130074899 -1726.60167420995 -0.001792006719 -1726.60318757730 -0.001513367344 -1726.60338905000 -0.000201472706 -1726.60344399384 -0.000054943839 -1726.60346039041 -0.000016396569 -1726.60347219952 -0.000011809111 -1726.60360581775 -0.000133618231 -1726.60360552080 0.000000296955 -1726.60360612591 -0.000000605107 -1726.60360626414 -0.000000138233 -1726.60360629437 -0.000000030230 -1726.60360629746 -0.000000003095 -1726.60360629779 -0.000000000326 -1726.60360629778 0.000000000013 -1726.60360629784 -0.000000000063 -1726.60360630 22 1.722013529543e+03 -7.775917649909e+03 2.474943231336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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. 3.44513533e-01 1.35686363e+00 -9.33540122e-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 16 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.005295176 0.028350403 0.038537428 -0.028591741 -0.014822182 0.033815137 -0.019981858 -0.018656850 -0.016668758 0.025613800 -0.011226320 -0.016853018 0.027966062 -0.051024388 -0.077077780 -0.024160017 -0.033960485 0.087170988 0.042258164 0.058141353 -0.010554827 -0.069638110 0.013227083 -0.010366868 -0.002998576 0.069331521 -0.008359123 0.001154209 -0.006592048 -0.034519949 -0.000478625 -0.002874263 -0.008292952 0.000825309 0.005156953 -0.006479323 -0.001135097 0.000555000 0.007429508 0.003695385 -0.014929986 -0.006763576 -0.002887980 -0.007768488 0.011726742 -0.000048349 0.009965549 -0.002995181 0.033673594 -0.016385951 0.000087969 -0.001318090 0.037766225 0.000291731 -0.015656938 -0.039059372 0.002782954 0.041027507 0.001549767 0.001925803 -0.002456222 -0.005022229 0.019967745 -0.000402704 0.000949787 0.000471119 -0.000290787 0.001926727 -0.000062822 -0.000535693 -0.000113495 0.001998044 0.000638201 -0.000416531 -0.002208021 -0.003144433 0.005499411 -0.001327787 -0.008189675 0.001635813 -0.005373562 -0.002784421 -0.007029236 -0.000493622 0.002907140 -0.008435208 -0.005578015 0.002766187 0.002443147 0.003755190 -0.003121419 0.001818293 0.004014829 0.087170988 0.023115356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1726.64659924891 -1726.64661555021 -0.000016301298 -1726.64661547883 0.000000071376 -1726.64661571720 -0.000000238374 -1726.64661570426 0.000000012941 -1726.64661576976 -0.000000065499 -1726.64661577180 -0.000000002038 -1726.64661577188 -0.000000000075 -1726.64661577197 -0.000000000091 -1726.64661577197 0.000000000000 -1726.64661577 10 1.720387959304e+03 -7.661054868823e+03 2.418529814428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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 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 -88.123508 -88.117542 -18.837800 -18.836661 -18.807356 -18.807200 -18.793721 -18.792339 -14.218001 -10.066170 -10.065202 -9.989493 -9.987130 -9.966931 -9.966480 -9.964601 -9.950652 -9.949405 -9.947111 -9.945886 -7.723638 -7.717538 -5.747308 -5.742581 -5.741312 -5.736534 -5.732150 -5.726115 -1.116440 -1.041781 -1.040229 -0.963086 -0.961977 -0.961209 -0.834076 -0.795148 -0.755204 -0.751447 -0.719589 -0.707518 -0.652323 -0.645604 -0.598374 -0.592243 -0.575279 -0.563203 -0.540075 -0.504603 -0.476866 -0.475593 -0.473038 -0.470261 -0.456877 -0.445076 -0.441576 -0.435813 -0.432336 -0.429220 -0.423643 -0.414991 -0.412974 -0.405972 -0.385520 -0.381117 -0.372301 -0.365709 -0.361697 -0.351473 -0.343040 -0.319771 -0.311479 -0.302768 -0.298491 -0.277073 -0.268436 -0.266774 -0.263674 -0.263432 -0.260184 -0.245226 -0.229781 -0.225133 -0.147049 -0.094781 -0.092613 -0.078339 -0.070395 -0.037198 -0.010608 0.000818 0.007018 0.012696 0.023885 0.047283 0.073294 0.085949 0.090304 0.101009 0.101751 0.110350 0.116599 0.127277 0.131643 0.132342 0.139338 0.142361 0.144702 0.156785 0.160767 0.166714 0.184837 0.201877 0.212640 0.219976 0.225670 0.247919 0.249934 0.254431 0.262947 0.275585 0.279779 0.290831 0.294546 0.299369 0.306652 0.310844 0.319683 0.320123 0.327679 0.333024 0.345318 0.349985 0.352790 0.358706 0.371143 0.379495 0.381310 0.391453 0.399002 0.402107 0.420380 0.430347 0.454309 0.460323 0.467752 0.471579 0.481255 0.495506 0.514282 0.525307 0.529548 0.534916 0.545060 0.559504 0.568061 0.584543 0.590914 0.598605 0.617438 0.624159 0.632718 0.647661 0.651742 0.654079 0.666149 0.673625 0.689587 0.694365 0.710311 0.721042 0.735383 0.737389 0.757697 0.764328 0.769943 0.782107 0.808010 0.814299 0.821284 0.837929 0.860692 0.872155 0.877520 0.895798 0.910542 0.931511 0.948005 0.976698 0.993461 1.007590 1.016376 1.029484 1.072107 1.107812 1.121668 1.127478 1.177199 1.189936 1.211119 1.249712 1.350551 1.365529 1.368877 1.443753 1.534326 1.544257 1.564648 1.616046 1.632352 1.734177 5.106422 5.124773 5.135404 5.162333 5.224284 5.254964 7.365765 7.436153 22.267125 22.334198 22.335097 22.494247 22.536997 22.554107 22.570402 22.583683 22.644947 22.682410 22.741526 31.335078 41.412513 41.418766 41.441698 41.488834 41.490440 41.546321 191.598688 191.679181 121.096242 121.096202 29.116617 29.116529 29.116757 29.116881 29.117108 29.117118 22.046836 15.958455 15.958471 15.956612 15.954688 15.955197 15.955434 15.955172 15.954132 15.954118 15.954417 15.954359 18.393906 18.394087 17.453720 17.461097 17.453929 17.461241 17.474753 17.474594 2.497501 2.512337 2.513342 2.858924 2.859095 2.819146 1.551927 1.715921 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2.382664 2.620764 2.408178 2.406732 2.626112 2.457520 2.573524 2.425486 3.239873 2.691158 2.620284 2.532884 2.478822 2.228453 2.583561 2.452444 2.488099 2.423420 2.500964 2.414913 2.553174 2.463332 2.401365 2.445980 2.507259 2.704414 2.792556 2.663517 2.680591 2.820630 2.839176 2.241363 2.762864 2.497054 2.857586 2.826174 2.861910 2.809409 2.913614 3.047036 2.933383 3.056692 3.048905 3.077769 3.116332 3.086772 2.852413 2.864770 2.787586 2.908889 2.697352 2.754408 2.902866 2.784597 2.981522 3.994060 3.091488 4.863884 4.794980 4.744097 5.147465 5.121522 5.363112 13.860827 13.878934 13.874652 13.834846 13.865018 13.862328 29.706167 29.738675 57.408161 57.404330 57.404346 57.412963 57.406172 57.392936 57.387262 57.396150 57.388146 57.398493 57.382083 80.066748 105.854638 105.855979 105.851785 105.844596 105.844447 105.838746 495.173229 495.260207 1.720387959304D+03 PT5139.100S 2018-01-20T04:05:52.000+01:00 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74112 1.22723 0.97926 1.00706 1.08358 0.86915 1.78765 1.80563 1.79971 0.21300 0.21015 0.21142 0.55584 0.78658 0.70641 0.30554 0.79847 0.68157 0.74110 1.22725 0.97893 1.00727 1.08656 0.87800 1.79533 1.79255 1.80549 0.21185 0.21197 0.21022 0.65378 0.62207 0.78449 0.49816 0.43760 0.79840 1.13238 0.85939 0.95330 0.89051 1.20525 1.20162 1.03478 0.45269 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0.76916 0.36994 0.84650 0.77304 0.94972 0.19790 -0.07218 -0.19826 1.17428 0.81418 0.71667 0.81908 0.86444 0.94742 0.85653 0.18246 0.22155 0.12727 1.17428 0.81416 0.71784 0.81942 0.98116 0.83149 0.85763 0.23291 0.15488 0.13645 1.17472 0.81403 0.81405 0.20209 0.74291 0.82639 0.84602 0.14079 0.08827 0.07435 1.17472 0.81403 0.81490 0.19912 0.81600 0.72718 0.87126 0.06565 0.16128 0.07207 0.50158 0.08593 0.51231 0.21928 0.51118 0.22162 0.50610 0.20511 0.50594 0.20558 0.50317 0.20295 0.50235 0.20407 0.49826 0.20051 0.50299 0.20119 0.47091 0.14190 0.47144 0.14249 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 S S O O O O O O N C C C C C C C C C C C H H H H H H H H H H H 0.230635 0.258970 -0.429192 -0.429838 -0.206239 -0.204210 -0.211659 -0.212965 0.027858 -1.000625 0.618520 -0.416772 -0.295373 -0.348252 -0.355863 0.375771 -0.723878 -0.720215 0.276386 0.283797 0.412488 0.268405 0.267205 0.288787 0.288484 0.293879 0.293585 0.301229 0.295827 0.387185 0.386069 0.00000 3.36945247e-01 1.27313447e+00 -8.93634102e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8564 3.2360 -2.2714 4.0453 -143.6407 -173.2986 -117.7099 -0.7223 -1.2888 6.4000 1.2424 -28.4155 27.1732 -0.7223 -1.2888 6.4000 90.1547 152.7548 -61.5854 -16.7250 -83.5471 37.7581 6.9255 11.7905 -20.6083 -4.6191 -2658.1234 -8121.2565 -1206.8559 356.6430 -42.0320 237.2434 1102.7324 12.4241 625.2313 -1743.9727 -663.4028 -1407.1356 401.8164 -21.8795 89.3004 0 -1726.6466158 3.287E-9 2.672E-5 0.9236741,-21.1262497,20.2025757,-0.537022,-0.9582134,4.7582666 C01 [X(C11H11N1O6S2)] 0.3369452 1.2731345 -0.8936341 @ -0.000040788 -0.000016960 -0.000000249 -0.000040153 0.000015896 -0.000003036 -0.000042195 0.000027987 0.000031193 0.000015840 0.000034487 -0.000011165 -0.000002818 0.000000548 0.000005257 0.000002149 -0.000005586 -0.000016577 -0.000032330 0.000001139 0.000026114 0.000032029 0.000037101 0.000001795 -0.000005107 0.000021061 -0.000010034 0.000111749 -0.000023748 0.000002712 -0.000012559 0.000008627 -0.000006920 -0.000008195 -0.000009181 -0.000003986 0.000008218 -0.000012264 0.000003071 -0.000002964 0.000014433 -0.000011385 -0.000004170 0.000013788 -0.000002069 0.000003498 -0.000038520 -0.000000126 -0.000039542 0.000046823 -0.000007772 0.000048827 0.000031551 -0.000015713 0.000081700 -0.000063219 -0.000037020 -0.000078127 -0.000093986 0.000027356 -0.000023301 0.000001123 0.000004043 0.000006507 0.000003135 0.000003646 0.000000234 -0.000001318 -0.000001373 0.000000651 -0.000000380 -0.000002819 -0.000002060 -0.000006210 -0.000004844 0.000006941 0.000002291 -0.000006098 -0.000004337 0.000003000 0.000006612 -0.000005110 0.000004482 0.000005973 0.000006023 -0.000003956 0.000008988 0.000014103 0.000000547 0.000008364 0.000005285 0.000007309 0.000006065 306.25079999999986 AuxInfo=1/0/N:12,13,14,15,17,18,11,16,19,20,10,9,3,7,4,8,5,6,1,2/E:(1,2)(3,4)(5,6)(9,10)(13,15)(14,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,16.1,17.1,18.1/rA:31SSOOO1O1O1O1NCC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;;;;s5s6;s1s2;s10;s11;s11;s12;s13;s9s14s15;s1;s2;s3s7s17;s4s8s18;s10;s12;s13;s14;s15;s17;s17;s18;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000243921 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H11NO6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.25079999999986 0 1 AuxInfo=1/0/N:12,13,14,15,17,18,11,16,19,20,10,9,3,7,4,8,5,6,1,2/E:(1,2)(3,4)(5,6)(9,10)(13,15)(14,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,16.1,17.1,18.1/rA:31SSOOO1O1O1O1NCC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;;;;s5s6;s1s2;s10;s11;s11;s12;s13;s9s14s15;s1;s2;s3s7s17;s4s8s18;s10;s12;s13;s14;s15;s17;s17;s18;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16438.inp" -scrdir="/scratch/" chk=000243921-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 000243921 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 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000180 0.000054 0.050317 0.016467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.783656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1795.4904998370 238 548 238 82 82 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 31 31 31 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 0 306.25079999999986 AuxInfo=1/0/N:12,13,14,15,17,18,11,16,19,20,10,9,3,7,4,8,5,6,1,2/E:(1,2)(3,4)(5,6)(9,10)(13,15)(14,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,16.1,17.1,18.1/rA:31SSOOO1O1O1O1NCC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;;;;s5s6;s1s2;s10;s11;s11;s12;s13;s9s14s15;s1;s2;s3s7s17;s4s8s18;s10;s12;s13;s14;s15;s17;s17;s18;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.059362 0.000000 3.396179 4.776044 0.000000 4.382810 3.326759 3.476144 0.000000 7.540148 7.558750 7.509312 8.695902 0.000000 7.340291 7.236699 8.300694 9.196567 2.281545 0.000000 3.633725 5.876675 2.328888 4.830973 9.323932 9.855245 0.000000 5.779161 3.694880 5.748509 2.326231 10.126026 10.324197 6.796471 0.000000 6.767250 6.724534 7.281949 8.298322 1.291522 1.291195 8.977529 9.595496 0.000000 1.922292 1.891637 3.202552 3.273750 6.500158 6.510624 4.518698 4.693008 5.799417 0.000000 2.857020 2.802921 3.880788 4.407609 5.029025 5.028009 5.454388 5.809087 4.292228 1.507485 0.000000 3.870259 3.947558 3.689092 4.668077 4.182557 4.804208 5.630134 6.342282 3.780348 2.523429 1.420080 0.000000 3.429127 3.243585 5.200856 5.612448 4.805200 4.180785 6.526814 6.686579 3.780182 2.556472 1.421837 2.453993 0.000000 5.031587 5.084618 4.898659 5.997670 2.774025 3.650420 6.805573 7.573160 2.494001 3.826437 2.458337 1.409296 2.837217 0.000000 4.698200 4.549209 6.125878 6.758214 3.654092 2.776112 7.570380 7.858238 2.497188 3.844866 2.456069 2.835435 1.405431 2.471125 0.000000 5.348687 5.303719 5.976697 6.898801 2.381158 2.380800 7.670308 8.229936 1.484723 4.314725 2.807506 2.423954 2.424667 1.410422 1.413653 0.000000 1.908255 4.613517 2.399587 4.916355 7.295700 7.536854 2.473018 6.822570 6.779161 2.941121 3.458519 3.827944 4.294731 4.875025 5.254433 5.479523 0.000000 3.506638 1.902569 4.612715 2.410313 9.132431 9.030291 5.313587 2.468613 8.412580 2.881218 4.245419 5.172225 4.982537 6.485517 6.328371 6.954071 4.886728 0.000000 2.824196 5.022357 1.411079 4.285109 8.108025 8.641521 1.247243 6.367787 7.748249 3.461838 4.259209 4.389658 5.369754 5.563753 6.371888 6.431973 1.509387 4.798580 0.000000 4.571032 2.825171 4.613091 1.410867 9.318689 9.518929 5.655468 1.247200 8.766071 3.551225 4.778800 5.361803 5.735804 6.667408 6.967211 7.348180 5.576374 1.510179 5.165758 0.000000 2.478721 2.464766 2.391675 2.434407 6.797529 7.141149 4.022843 4.261240 6.280203 1.099820 2.173572 2.622571 3.472155 4.029396 4.627854 4.823157 2.967392 2.845581 2.994236 3.091353 0.000000 4.056899 4.224171 2.937333 4.099912 4.844978 5.777038 5.100824 6.011078 4.664681 2.714406 2.178002 1.095088 3.444283 2.173740 3.930483 3.420932 3.726192 5.081837 3.906723 5.032769 2.348939 0.000000 3.274086 2.986161 5.691629 5.835011 5.777647 4.842689 6.726723 6.645838 4.664200 2.769233 2.180519 3.444588 1.095269 3.932339 2.170007 3.421714 4.531313 4.738562 5.669376 5.721926 3.833301 4.345881 0.000000 5.917235 6.020455 5.236162 6.509364 2.427440 3.971574 7.238751 8.181689 2.689815 4.715260 3.459987 2.193297 3.929865 1.093049 3.450686 2.168604 5.504900 7.301822 6.029806 7.319848 4.730314 2.533884 5.024984 0.000000 5.417769 5.217423 7.153145 7.707901 3.973564 2.428599 8.468661 8.642088 2.691458 4.743414 3.458414 3.928023 2.190050 3.449232 1.093021 2.170110 6.088430 7.058144 7.300922 7.796071 5.610819 5.023108 2.529953 4.333045 0.000000 2.483467 4.800446 2.548439 5.216678 6.262288 6.635419 3.287764 7.198839 5.817398 2.961581 2.985466 3.070608 3.814356 3.944668 4.554919 4.587633 1.100508 5.392937 2.174805 5.973649 3.026887 3.052154 4.280224 4.515107 5.431412 0.000000 2.434656 5.419902 3.326449 5.890763 7.907857 8.014928 2.664136 7.711788 7.357976 3.877321 4.336976 4.767827 4.948018 5.682063 5.838868 6.143739 1.099395 5.649293 2.149779 6.467514 4.020242 4.750397 5.057234 6.305997 6.554576 1.809153 0.000000 2.862493 2.463099 4.012822 2.601441 9.268956 9.216239 4.342857 3.265593 8.567343 2.789611 4.283574 5.195226 5.097374 6.561106 6.479075 7.084429 4.118300 1.102364 3.954240 2.178977 2.691402 5.039911 4.861222 7.365450 7.239455 4.789820 4.790565 0.000000 4.213155 2.444424 5.666146 3.342122 9.957490 9.673776 6.148368 2.639374 9.160948 3.795703 5.090585 6.124950 5.622036 7.387066 6.966560 7.726064 5.758879 1.098778 5.736594 2.146564 3.908790 6.119698 5.199961 8.248672 7.582336 6.322891 6.416472 1.809457 0.000000 4.188103 5.322346 0.995513 3.363913 8.282101 9.187528 2.407440 5.641391 8.129363 3.954899 4.740470 4.492845 6.098214 5.693463 7.037356 6.842979 3.266529 4.849132 1.976716 4.607107 3.010920 3.620350 6.571807 5.936275 8.078959 3.514299 4.090581 4.253001 5.879284 0.000000 5.335184 4.146265 3.987187 0.996015 9.003064 9.672893 5.462548 2.393004 8.717151 4.121570 5.093819 5.147997 6.328334 6.393051 7.377266 7.383095 5.719518 3.271166 4.966457 1.969757 3.224122 4.468879 6.634743 6.775119 8.348349 5.941293 6.716013 3.552254 4.090524 3.699317 0.000000 C11H11NO6S2 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 0 306.25079999999986 AuxInfo=1/0/N:12,13,14,15,17,18,11,16,19,20,10,9,3,7,4,8,5,6,1,2/E:(1,2)(3,4)(5,6)(9,10)(13,15)(14,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1,16.1,17.1,18.1/rA:31SSOOO1O1O1O1NCC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;;;;s5s6;s1s2;s10;s11;s11;s12;s13;s9s14s15;s1;s2;s3s7s17;s4s8s18;s10;s12;s13;s14;s15;s17;s17;s18;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3842244 0.1521176 0.1309399 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57067 LenC2= 9487 LenP2D= 29306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.27D-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= 229 229 229 229 229 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1726.09042130130 -1725.33179412617 0.758627175130 -1720.08180621608 5.249987910090 -1726.21264691526 -6.130840699179 -1726.56794479823 -0.355297882964 -1726.56635043108 0.001594367151 -1726.63054691596 -0.064196484886 -1726.63480909891 -0.004262182953 -1726.64592754750 -0.011118448581 -1726.64652473686 -0.000597189362 -1726.64659849536 -0.000073758505 -1726.64660952442 -0.000011029056 -1726.64659309237 0.000016432044 -1726.64658133705 0.000011755324 -1726.64659533583 -0.000013998776 -1726.64659595544 -0.000000619611 -1726.64659597646 -0.000000021025 -1726.64659600757 -0.000000031104 -1726.64659604020 -0.000000032635 -1726.64659604132 -0.000000001116 -1726.64659604141 -0.000000000095 -1726.64659604146 -0.000000000049 -1726.64659604 22 1.720388076181e+03 -7.661055627649e+03 2.418530455590e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477089. IVT= 191788 IEndB= 191788 NGot= 939524096 MDV= 534872848 LenX= 534872848 LenY= 534815763 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411294709. 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.33D-14 1.04D-09 XBig12= 6.21D+02 1.08D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.33D-14 1.04D-09 XBig12= 3.76D+02 4.25D+00. 93 vectors produced by pass 2 Test12= 1.33D-14 1.04D-09 XBig12= 1.19D+00 1.17D-01. 93 vectors produced by pass 3 Test12= 1.33D-14 1.04D-09 XBig12= 1.53D-03 4.01D-03. 87 vectors produced by pass 4 Test12= 1.33D-14 1.04D-09 XBig12= 4.62D-07 8.40D-05. 25 vectors produced by pass 5 Test12= 1.33D-14 1.04D-09 XBig12= 4.22D-11 7.78D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.04D-09 XBig12= 9.96D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 487 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.719 -0.073 163.611 -4.841 13.680 161.555 468.129 9.096 314.561 -15.119 65.351 385.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2424.900S 2018-01-20T04:16:16.000+01:00 -88.12348 -88.11752 -18.83781 -18.83666 -18.80736 -18.80720 -18.79372 -18.79234 -14.21800 -10.06617 -10.06520 -9.98948 -9.98713 -9.96693 -9.96648 -9.96460 -9.95065 -9.94940 -9.94711 -9.94588 -7.72362 -7.71752 -5.74729 -5.74256 -5.74130 -5.73652 -5.73213 -5.72610 -1.11644 -1.04179 -1.04023 -0.96309 -0.96198 -0.96121 -0.83407 -0.79514 -0.75520 -0.75145 -0.71959 -0.70751 -0.65232 -0.64560 -0.59837 -0.59224 -0.57528 -0.56320 -0.54007 -0.50460 -0.47686 -0.47559 -0.47303 -0.47026 -0.45688 -0.44507 -0.44158 -0.43581 -0.43233 -0.42922 -0.42364 -0.41499 -0.41297 -0.40597 -0.38552 -0.38111 -0.37230 -0.36571 -0.36170 -0.35147 -0.34304 -0.31976 -0.31148 -0.30277 -0.29849 -0.27707 -0.26843 -0.26677 -0.26368 -0.26343 -0.26018 -0.24523 -0.22976 -0.22511 -0.14705 -0.09478 -0.09261 -0.07834 -0.07039 -0.03719 -0.01060 0.00082 0.00702 0.01270 0.02389 0.04729 0.07330 0.08595 0.09030 0.10101 0.10175 0.11034 0.11660 0.12728 0.13164 0.13234 0.13934 0.14237 0.14470 0.15678 0.16074 0.16671 0.18483 0.20188 0.21264 0.21997 0.22566 0.24792 0.24994 0.25443 0.26293 0.27556 0.27979 0.29079 0.29455 0.29936 0.30667 0.31083 0.31967 0.32013 0.32765 0.33305 0.34533 0.34995 0.35278 0.35870 0.37113 0.37950 0.38131 0.39148 0.39900 0.40212 0.42038 0.43036 0.45431 0.46033 0.46775 0.47158 0.48126 0.49551 0.51428 0.52531 0.52952 0.53492 0.54508 0.55951 0.56807 0.58455 0.59093 0.59862 0.61745 0.62418 0.63274 0.64769 0.65175 0.65412 0.66616 0.67363 0.68961 0.69436 0.71032 0.72104 0.73538 0.73739 0.75771 0.76433 0.76994 0.78209 0.80800 0.81429 0.82130 0.83794 0.86070 0.87216 0.87751 0.89579 0.91053 0.93152 0.94800 0.97669 0.99345 1.00759 1.01638 1.02948 1.07211 1.10782 1.12168 1.12747 1.17721 1.18995 1.21112 1.24973 1.35054 1.36551 1.36889 1.44377 1.53432 1.54424 1.56463 1.61604 1.63234 1.73417 5.10643 5.12479 5.13542 5.16240 5.22431 5.25499 7.36578 7.43617 22.26713 22.33420 22.33510 22.49425 22.53700 22.55412 22.57041 22.58369 22.64495 22.68242 22.74153 31.33508 41.41250 41.41876 41.44170 41.48883 41.49044 41.54632 191.59871 191.67920 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 S S O O O O O O N C C C C C C C C C C C H H H H H H H H H H H 0.230811 0.258982 -0.429184 -0.429855 -0.206237 -0.204207 -0.211620 -0.212950 0.027826 -1.000684 0.618524 -0.416800 -0.295448 -0.348311 -0.355828 0.375890 -0.724052 -0.720281 0.276310 0.283857 0.412489 0.268407 0.267231 0.288776 0.288474 0.293902 0.293617 0.301230 0.295832 0.387213 0.386086 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 S O O O O O O N C C C C C C C C C C C 0.230811 0.258982 -0.041971 -0.043769 -0.206237 -0.204207 -0.211620 -0.212950 0.027826 -0.588195 0.618524 -0.148394 -0.028217 -0.059535 -0.067355 0.375890 -0.136533 -0.123219 0.276310 0.283857 0.00000 1.42636313e+00 5.39110252e-01 4.55993834e-01 2.64718916e+02 -7.32818505e-02 1.63610826e+02 -4.84141496e+00 1.36797304e+01 1.61554888e+02 -6.9723 -0.0006 -0.0004 0.0020 3.6341 5.2311 20.7282 23.7056 27.6566 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5858 23.5741 27.6024 41.2774 49.5778 52.5789 66.7998 70.3339 79.1440 113.6405 119.9213 145.0258 168.4188 188.9996 207.6735 218.9896 263.1556 317.0459 323.7381 394.0841 399.9551 406.2456 420.3144 492.5248 503.3681 504.4097 507.5703 563.8971 572.6968 614.7777 633.8720 634.8251 642.2636 649.3550 672.7325 704.8619 730.6949 732.8275 756.0674 769.8696 824.5762 832.5776 836.0655 852.3168 872.8804 883.5527 899.0403 989.8369 996.5956 1005.4406 1049.4621 1067.5195 1091.3660 1109.0346 1169.4422 1178.1482 1181.9946 1193.1843 1215.8264 1220.6592 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