Gaussian 09 GINC-KIMIK2022 CBGUSER 000254074 EM64L-G09RevD.01 14-Feb-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 290.2330999999998 0 1 AuxInfo=1/0/N:17,20,21,18,19,12,13,9,10,11,8,14,16,15,7,6,5,4,2,3,1/E:(6,7)(8,9)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:36SO1O1O1NNNC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;s1;s8;s8;;s9s11;s10s11;;s4s6s14;s7s14;s11;s14;s16;s18;s19s20;s9;s10;s5;s12;s13;s6;s17;s17;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-813.inp" -scrdir="/scratch/" chk=000254074.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 000254074 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 32 16 16 16 14 14 14 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 14.0030740 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 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 2 2 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 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 R37 1 1 1 1 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 16 17 17 17 18 18 19 19 20 20 21 2 3 5 8 15 6 24 15 27 16 35 36 9 10 12 22 13 23 12 13 17 25 26 15 16 18 19 28 29 30 20 31 21 32 21 33 34 1.4441 1.4474 1.765 1.721 1.2302 1.4129 1.0443 1.4289 1.033 1.3817 1.0045 1.0212 1.3997 1.4002 1.3949 1.0956 1.3939 1.0968 1.4056 1.4066 1.4919 1.0883 1.088 1.469 1.4255 1.4132 1.4292 1.1016 1.0989 1.0991 1.3835 1.0932 1.3795 1.0867 1.4119 1.0866 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 5 1 1 6 5 5 15 16 16 35 1 1 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 15 15 16 4 4 6 7 7 14 11 11 11 28 28 29 14 14 20 16 16 21 18 18 21 19 19 20 1 1 1 1 1 1 5 5 5 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 5 8 5 8 8 6 24 24 15 27 27 35 36 36 9 10 10 12 22 22 13 23 23 13 17 17 11 25 25 11 26 26 16 18 18 6 14 14 14 19 19 28 29 30 29 30 30 20 31 31 21 32 32 21 33 33 20 34 34 120.9675 107.1469 109.1533 101.852 109.9793 106.6237 111.4439 115.7137 112.8354 118.0153 110.1866 118.48 120.4128 120.2399 116.3684 120.3824 119.8699 119.7443 120.2592 120.229 119.5116 120.3425 119.8368 119.8197 119.561 120.3058 120.1298 120.0827 119.7812 120.1358 120.01 119.9355 120.0544 119.9571 121.5989 118.4247 117.7565 124.9745 117.2152 121.6196 118.8434 119.4938 110.5935 112.6424 112.4402 106.9582 106.9771 106.8931 121.5556 119.3338 119.1051 120.0683 119.4878 120.4439 119.7023 120.6435 119.654 120.7191 120.0962 119.1837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2 2 3 3 8 8 2 2 3 3 5 5 1 1 24 24 5 5 27 27 35 35 36 36 1 1 10 10 1 1 9 9 8 8 22 22 8 8 23 23 13 13 17 17 12 12 17 17 12 12 12 13 13 13 16 16 18 18 15 15 18 18 15 15 16 16 7 7 14 14 14 14 31 31 16 16 32 32 18 18 33 33 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 15 15 15 15 16 16 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 24 6 24 6 24 9 10 9 10 9 10 15 27 15 27 4 14 4 14 14 19 14 19 12 22 12 22 13 23 13 23 11 25 11 25 11 26 11 26 9 25 9 25 10 26 10 26 28 29 30 28 29 30 4 6 4 6 7 19 7 19 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 34 -73.3444 155.9688 158.7062 28.0194 43.4283 -87.2584 -168.4284 10.8921 -33.5293 145.7912 76.1416 -104.538 -111.6757 107.8704 20.4825 -119.9714 10.6579 -171.8761 147.825 -34.7091 172.2344 -10.1669 12.4649 -169.9364 179.5101 -0.3336 0.1887 -179.655 -179.575 0.0419 -0.2501 179.3667 -0.0389 179.7856 179.8059 -0.3696 0.161 -179.9575 -179.4559 0.4256 -0.0507 -179.8745 179.2807 -0.5432 -0.0102 -179.8915 -179.3427 0.7759 -93.0052 26.621 147.4795 86.3223 -154.0515 -33.193 -19.6185 163.1183 158.7574 -18.5058 -1.7729 -179.3563 179.8 2.2166 179.8485 -1.0098 -1.7516 177.3902 -178.839 1.0856 -1.1882 178.7364 0.2103 -179.9373 -178.9334 0.919 -0.381 179.9901 179.6951 0.0662 0.8852 -179.4826 -178.9687 0.6636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 216 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 11367 LenP2D= 35743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.34D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00343 0.00806 0.00843 0.00970 0.01376 0.01554 0.01644 0.01650 0.01787 0.01837 0.01855 0.01877 0.01990 0.02005 0.02015 0.02064 0.02081 0.02085 0.02100 0.02121 0.02125 0.02142 0.02154 0.02172 0.02229 0.02359 0.04007 0.04890 0.05154 0.06779 0.07164 0.07302 0.09245 0.10116 0.12710 0.14719 0.15181 0.15504 0.15950 0.15968 0.15982 0.15994 0.15999 0.16002 0.16007 0.16008 0.16025 0.16082 0.16163 0.16403 0.20196 0.20802 0.21989 0.22044 0.22511 0.23055 0.23630 0.24342 0.24750 0.24933 0.25163 0.25665 0.25915 0.27293 0.30963 0.33309 0.33517 0.33784 0.33820 0.34106 0.34186 0.34401 0.34600 0.34973 0.35038 0.35177 0.35221 0.37252 0.38201 0.40270 0.40536 0.41411 0.41752 0.41919 0.42427 0.42938 0.43624 0.44260 0.45069 0.45175 0.45958 0.46675 0.46931 0.47241 0.48148 0.48842 0.51103 0.63151 0.85953 0.90318 0.97222 RFO step: Lambda=-4.67072089D-08. 1 2 0.00125729 0.00000052 0.00000061 0.00000058 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 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.13579 3.09813 4.42560 3.58273 2.42727 2.56202 1.99409 2.70338 1.93041 2.60497 1.92170 1.94004 2.65332 2.65450 2.66964 2.06949 2.66896 2.07072 2.68292 2.68555 2.86869 2.07163 2.07163 2.76589 2.73413 2.69984 2.70486 2.09262 2.08567 2.08632 2.64610 2.07124 2.64593 2.07213 2.69068 2.06681 2.07074 2.08994 1.64247 1.86669 2.00003 1.85338 2.01040 1.71856 1.66690 1.83579 2.15791 2.01178 2.10154 2.10099 2.06407 2.11708 2.05313 2.07717 2.15288 2.05582 2.09418 2.13300 2.05411 2.11428 2.11477 2.07138 2.10743 2.10424 2.11545 2.08104 2.08669 2.11667 2.08032 2.08619 2.08381 2.12070 2.07858 2.02779 2.19621 2.05677 2.11547 2.10112 2.06656 1.93462 1.94774 1.94673 1.87256 1.87158 1.88717 2.11972 2.08612 2.07473 2.10981 2.07460 2.09859 2.07986 2.10203 2.10101 2.10898 2.08371 2.09021 0.03477 -1.82020 -2.15464 2.27358 1.97044 0.11547 -2.35701 0.78127 -0.10645 3.03183 2.12730 -1.01760 -1.48262 1.49355 0.22956 -3.07745 -0.19448 3.01738 3.12065 0.04933 -3.08015 0.05318 0.10978 -3.04008 3.12830 0.00695 -0.00982 -3.13118 -3.12971 0.00462 0.00837 -3.14048 0.00937 -3.13030 3.13024 -0.00943 -0.00643 3.13413 -3.14076 -0.00019 -0.00777 3.13189 3.11592 -0.02761 0.00627 -3.13429 -3.11745 0.02517 -1.61193 0.47414 2.58710 1.51142 -2.68569 -0.57274 -0.29279 2.77101 2.83392 -0.38547 0.05949 -3.07399 -3.06758 0.08213 3.09265 -0.12743 -0.06378 2.99932 3.10492 -0.01630 -0.04471 3.11725 0.00545 3.12160 -3.05815 0.05800 -0.01368 -3.12925 3.10727 -0.00831 0.03407 -3.13364 -3.08211 0.03337 -0.00004 0.00009 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00000 -0.00005 -0.00001 0.00001 -0.00001 0.00002 -0.00002 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 -0.00001 0.00001 0.00004 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 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-0.00004 -0.00009 0.00001 -0.00004 -0.00047 -0.00045 -0.00046 -0.00052 -0.00050 -0.00051 -0.00040 -0.00035 -0.00036 -0.00031 0.00000 0.00013 -0.00004 0.00009 -0.00007 -0.00008 -0.00003 -0.00004 0.00004 0.00005 -0.00009 -0.00007 -0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00005 0.00007 0.00001 0.00003 3.13576 3.09830 4.42589 3.58273 2.42720 2.56211 1.99413 2.70330 1.93042 2.60500 1.92169 1.94001 2.65331 2.65450 2.66965 2.06948 2.66897 2.07072 2.68291 2.68556 2.86869 2.07163 2.07163 2.76593 2.73409 2.69979 2.70485 2.09262 2.08567 2.08632 2.64613 2.07126 2.64596 2.07213 2.69067 2.06681 2.07074 2.08987 1.64257 1.86691 2.00040 1.85333 2.00980 1.71848 1.66716 1.83557 2.15802 2.01165 2.10152 2.10102 2.06414 2.11699 2.05309 2.07722 2.15287 2.05584 2.09418 2.13297 2.05410 2.11434 2.11472 2.07138 2.10745 2.10422 2.11544 2.08104 2.08671 2.11668 2.08032 2.08618 2.08379 2.12066 2.07865 2.02799 2.19618 2.05660 2.11545 2.10115 2.06655 1.93463 1.94775 1.94673 1.87256 1.87156 1.88715 2.11967 2.08609 2.07481 2.10979 2.07461 2.09860 2.07987 2.10202 2.10102 2.10898 2.08370 2.09021 0.03535 -1.81943 -2.15418 2.27423 1.97117 0.11639 -2.35683 0.78152 -0.10625 3.03209 2.12750 -1.01734 -1.48271 1.49321 0.22968 -3.07758 -0.19453 3.01729 3.12087 0.04950 -3.07989 0.05330 0.11002 -3.03998 3.12842 0.00705 -0.00977 -3.13114 -3.12990 0.00459 0.00825 -3.14044 0.00940 -3.13032 3.13028 -0.00944 -0.00632 3.13430 -3.14080 -0.00019 -0.00781 3.13191 3.11583 -0.02764 0.00623 -3.13438 -3.11745 0.02513 -1.61240 0.47369 2.58664 1.51091 -2.68619 -0.57325 -0.29319 2.77066 2.83356 -0.38578 0.05950 -3.07386 -3.06761 0.08222 3.09259 -0.12752 -0.06381 2.99927 3.10496 -0.01625 -0.04480 3.11717 0.00540 3.12160 -3.05818 0.05802 -0.01366 -3.12926 3.10728 -0.00832 0.03411 -3.13357 -3.08209 0.03341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000011 0.004321 0.001257 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.470688e-08 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 R37 1 1 1 1 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 16 17 17 17 18 18 19 19 20 20 21 2 3 5 8 15 6 24 15 27 16 35 36 9 10 12 22 13 23 12 13 17 25 26 15 16 18 19 28 29 30 20 31 21 32 21 33 34 1.6594 1.6395 2.3419 1.8959 1.2845 1.3558 1.0552 1.4306 1.0215 1.3785 1.0169 1.0266 1.4041 1.4047 1.4127 1.0951 1.4124 1.0958 1.4197 1.4211 1.518 1.0963 1.0963 1.4636 1.4468 1.4287 1.4314 1.1074 1.1037 1.104 1.4003 1.0961 1.4002 1.0965 1.4238 1.0937 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 5 1 1 6 5 5 15 16 16 35 1 1 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 15 15 16 4 4 6 7 7 14 11 11 11 28 28 29 14 14 20 16 16 21 18 18 21 19 19 20 1 1 1 1 1 1 5 5 5 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 5 8 5 8 8 6 24 24 15 27 27 35 36 36 9 10 10 12 22 22 13 23 23 13 17 17 11 25 25 11 26 26 16 18 18 6 14 14 14 19 19 28 29 30 29 30 30 20 31 31 21 32 32 21 33 33 20 34 34 119.7448 94.1069 106.9534 114.5936 106.1906 115.1875 98.4663 95.5061 105.1831 123.639 115.2663 120.4095 120.378 118.2626 121.2998 117.6359 119.0129 123.3509 117.79 119.9878 122.2116 117.6916 121.1396 121.1675 118.6813 120.7467 120.564 121.2065 119.2349 119.5585 121.2764 119.1936 119.53 119.3934 121.5071 119.0941 116.1838 125.8333 117.8444 121.2077 120.3852 118.4054 110.8454 111.5975 111.5396 107.2897 107.2334 108.1266 121.4512 119.5261 118.873 120.8833 118.8658 120.2405 119.1671 120.4376 120.3791 120.8354 119.3878 119.76 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2 2 3 3 8 8 2 2 3 3 5 5 1 1 24 24 5 5 27 27 35 35 36 36 1 1 10 10 1 1 9 9 8 8 22 22 8 8 23 23 13 13 17 17 12 12 17 17 12 12 12 13 13 13 16 16 18 18 15 15 18 18 15 15 16 16 7 7 14 14 14 14 31 31 16 16 32 32 18 18 33 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 15 15 15 15 16 16 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 24 6 24 6 24 9 10 9 10 9 10 15 27 15 27 4 14 4 14 14 19 14 19 12 22 12 22 13 23 13 23 11 25 11 25 11 26 11 26 9 25 9 25 10 26 10 26 28 29 30 28 29 30 4 6 4 6 7 19 7 19 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 1.9922 -104.2899 -123.4516 130.2663 112.8977 6.6157 -135.0468 44.7635 -6.0992 173.7111 121.8855 -58.3042 -84.9477 85.5743 13.1529 -176.3251 -11.1429 172.8831 178.8002 2.8262 -176.4794 3.0467 6.29 -174.1839 179.2385 0.3981 -0.5629 -179.4033 -179.319 0.2649 0.4798 -179.9363 0.5367 -179.3531 179.3496 -0.5401 -0.3685 179.5727 -179.9522 -0.011 -0.4455 179.4439 178.5289 -1.5818 0.3592 -179.5817 -178.617 1.442 -92.3567 27.1661 148.2297 86.5982 -153.8789 -32.8154 -16.7757 158.7671 162.3715 -22.0857 3.4087 -176.1265 -175.7592 4.7055 177.1959 -7.3014 -3.6544 171.8483 177.8988 -0.934 -2.5619 178.6052 0.312 178.8547 -175.2193 3.3234 -0.7835 -179.2929 178.0334 -0.476 1.9519 -179.5442 -176.5916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2330999999998 AuxInfo=1/0/N:17,20,21,18,19,12,13,9,10,11,8,14,16,15,7,6,5,4,2,3,1/E:(6,7)(8,9)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:36SO1O1O1NNNC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;;s1;s8;s8;;s9s11;s10s11;;s4s6s14;s7s14;s11;s14;s16;s18;s19s20;s9;s10;s5;s12;s13;s6;s17;s17;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.444118 0.000000 1.447384 2.516232 0.000000 3.774835 4.870045 4.318110 0.000000 1.764962 2.589104 2.501870 2.678941 0.000000 2.633379 3.150020 3.722553 2.278698 1.412889 0.000000 6.385624 7.296217 7.027163 2.712801 5.129188 4.276545 0.000000 1.721024 2.584237 2.599825 3.540062 2.795532 2.998879 5.963479 0.000000 2.712549 3.869453 3.019413 3.322262 3.456536 3.703348 5.660023 1.399728 0.000000 2.706042 2.906339 3.813306 4.367376 3.729724 3.515977 6.431060 1.400176 2.421657 0.000000 4.525769 5.177782 5.201107 4.754485 5.315034 5.014631 6.328808 2.804789 2.426327 2.425469 0.000000 4.009023 4.999517 4.382016 4.004172 4.701786 4.663579 5.852496 2.423337 1.394857 2.797306 1.405650 0.000000 4.004414 4.294749 4.964360 4.908241 4.906129 4.514838 6.602662 2.423933 2.798821 1.393930 1.406610 2.430084 0.000000 4.888021 5.435439 5.926648 2.396512 3.759053 2.473797 2.450758 4.542275 4.799730 4.693674 5.310555 5.176950 5.077455 0.000000 3.642789 4.424497 4.537583 1.230217 2.436089 1.428889 2.885269 3.500136 3.725377 4.029196 4.841927 4.409054 4.668585 1.469016 0.000000 6.110265 6.791435 7.004798 2.919776 4.910876 3.765206 1.381679 5.656125 5.634331 5.863491 6.019301 5.817816 6.039823 1.425479 2.506258 0.000000 6.017595 6.628000 6.654646 5.854565 6.743556 6.329329 6.976620 4.296597 3.793514 3.791331 1.491869 2.513549 2.512157 6.203736 5.974602 6.686807 0.000000 5.215403 5.401439 6.462842 3.636196 4.303747 2.891223 3.717534 4.866186 5.420734 4.642065 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74091 1.22756 0.97506 1.00608 1.15500 0.38333 1.79886 1.80047 1.80039 0.20884 0.20790 0.20714 0.73170 0.76049 0.75917 0.41299 0.43533 0.23513 1.13253 0.85904 0.95871 1.01588 1.20242 1.18601 1.02395 0.45433 0.40985 0.30353 1.13252 0.85907 0.95576 1.02379 1.10734 1.23278 1.07497 0.37039 0.45256 0.36000 1.13240 0.85930 0.96110 0.86652 1.18912 1.16997 1.06165 0.39162 0.40729 0.25541 1.15950 0.83073 0.84031 0.84823 0.84605 1.18759 0.96741 0.11123 0.49740 0.20742 1.15929 0.83096 0.83028 0.77328 0.95299 1.00896 1.09193 0.20761 0.22845 0.30257 1.15905 0.83132 0.81720 0.76342 1.05843 1.12530 0.97313 0.30496 0.43251 0.20690 1.17418 0.81386 0.74563 0.55212 0.87518 0.86189 0.95105 0.24910 -0.08441 -0.00079 1.17438 0.81397 0.75738 0.52032 0.74529 0.92542 0.94549 0.19764 -0.03583 0.15481 1.17438 0.81397 0.75577 0.53524 0.74357 0.94694 0.92601 0.20554 0.03615 0.10091 1.17443 0.81400 0.76536 0.36700 0.73834 0.91931 0.92115 0.18291 -0.13580 -0.23064 1.17436 0.81404 0.75294 0.54082 0.77824 0.92761 0.92575 0.23700 0.12373 0.11293 1.17435 0.81403 0.75180 0.54360 0.77781 0.91898 0.93577 0.23659 0.05322 0.17004 1.17419 0.81394 0.74305 0.44088 0.87694 0.87007 0.91613 -0.00310 0.15362 -0.13378 1.17449 0.81388 0.79344 0.23200 0.87339 0.80827 0.82811 0.08084 0.08471 0.10152 1.17443 0.81391 0.76879 0.35084 0.90803 0.81400 0.83762 -0.04879 0.10944 -0.02979 1.17415 0.81431 0.72441 0.72605 0.93126 0.88266 0.93944 0.23266 0.14163 0.25025 1.17436 0.81398 0.75371 0.54673 0.90362 0.80536 0.91542 0.13664 0.22587 0.05876 1.17429 0.81413 0.74794 0.51858 0.88064 0.84138 0.92762 0.12692 0.23354 0.13626 1.17432 0.81417 0.74873 0.51334 0.88313 0.82510 0.93360 0.05055 0.17234 0.16666 1.17442 0.81411 0.76028 0.50716 0.89810 0.79319 0.91964 0.15365 0.18173 -0.00670 0.51020 0.22066 0.50866 0.21161 0.47375 0.18047 0.51778 0.23376 0.51798 0.23456 0.48773 0.18077 0.50751 0.24831 0.51167 0.25643 0.51112 0.25633 0.51776 0.23970 0.51840 0.25197 0.51890 0.24494 0.51764 0.25061 0.50331 0.19728 0.47663 0.15697 -5.4559 6.7783 -0.0132 8.7012 -133.1941 -134.0615 -119.3662 15.4735 -3.8872 1.5676 -4.3202 -5.1876 9.5078 15.4735 -3.8872 1.5676 -181.8845 100.3530 -1.5939 -59.8376 106.2112 -0.7365 -49.9059 37.5220 7.3533 -18.4143 -5380.1658 -2567.1415 -1119.3578 205.9827 164.9967 461.4822 109.2659 150.8007 162.9041 -1380.8633 -1017.3432 -609.4821 131.7082 39.5506 80.3945 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 0 290.2330999999998 AuxInfo=1/0/N:20,21,18,19,14,16,15,7,5,6,4;17,12,13,9,10,11,8,2,3,1/E:;(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:36S3O1O1O1N2NNC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s5;;s1;s8;s8;;s9s11;s10s11;;s4s6s14;s7s14;s11;s14;s16;s18;s19s20;s9;s10;s5;s12;s13;s6;s17;s17;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.659391 0.000000 1.639459 2.853225 0.000000 3.772321 3.516796 5.351228 0.000000 2.341929 2.965610 3.371690 2.757386 0.000000 2.873612 2.679359 4.076467 2.306068 1.355762 0.000000 6.134138 5.301016 7.721210 2.694689 5.207109 4.268721 0.000000 1.895901 2.860550 2.831191 4.090415 3.585846 4.212330 6.424938 0.000000 2.834679 4.006055 3.026116 5.435228 4.624113 5.435857 7.804947 1.404076 0.000000 2.854984 3.260319 4.127941 3.502844 4.004646 4.376398 5.556480 1.404700 2.472493 0.000000 4.698882 5.423262 5.380063 5.822944 6.089888 6.718512 7.765962 2.803104 2.467757 2.469504 0.000000 4.151760 5.156414 4.430912 6.164438 5.785185 6.572176 8.380348 2.411802 1.412715 2.836038 1.419741 0.000000 4.164523 4.607432 5.236044 4.573456 5.307539 5.736323 6.366017 2.410777 2.834035 1.412355 1.421132 2.443760 0.000000 4.566643 3.496061 5.965776 2.448119 3.749344 2.478860 2.461792 5.497334 6.881287 5.126008 7.585461 7.802821 6.328031 0.000000 3.537451 2.942311 5.015574 1.284454 2.456306 1.430569 2.881990 4.397449 5.762899 4.103817 6.547305 6.698538 5.355320 1.463648 0.000000 5.789905 4.711011 7.278449 2.952903 4.951253 3.773383 1.378492 6.422875 7.826769 5.773020 8.139456 8.577972 6.779906 1.446842 2.512833 0.000000 6.216798 6.893560 6.845175 7.047875 7.527390 8.152254 8.780839 4.320992 3.858232 3.857944 1.518048 2.554180 2.553058 8.881007 7.880751 9.290794 0.000000 4.782629 3.487689 5.924280 3.709538 4.240656 2.917855 3.746991 6.021995 7.333746 5.894144 8.334682 8.383457 7.173166 1.428691 2.523699 2.478858 9.697225 0.000000 6.926861 5.660629 8.332747 4.377992 6.191074 4.920965 2.438246 7.645765 9.040767 7.015119 9.356634 9.802308 7.995843 2.472334 3.809913 1.431350 10.481825 2.824336 0.000000 6.095321 4.680775 7.168985 4.903476 5.630646 4.298033 4.242535 7.288338 8.592630 7.087681 9.495380 9.603739 8.300838 2.467695 3.809567 2.864748 10.809669 1.400255 2.455923 0.000000 7.053714 5.649573 8.285801 5.162364 6.466119 5.124492 3.717672 8.017178 9.375598 7.583090 9.963848 10.258399 8.670954 2.839744 4.302594 2.463055 11.173609 2.435443 1.400167 1.423844 0.000000 2.923744 4.249342 2.497216 6.075565 4.777112 5.676642 8.526723 2.169746 1.095125 3.452653 3.470943 2.201004 3.928710 7.351179 6.238883 8.426535 4.753311 7.646955 9.610190 8.912630 9.822794 0.000000 2.979220 2.948591 4.499151 2.573771 3.680046 3.755018 4.470463 2.183087 3.461318 1.095778 3.466351 3.931758 2.190297 4.142369 3.205594 4.696444 4.742067 5.022799 5.947510 6.182182 6.580101 4.348196 0.000000 2.659396 3.356318 3.888227 2.216612 1.055229 1.923793 4.849901 3.321047 4.397649 3.469301 5.500076 5.375453 4.654143 3.892691 2.443800 4.875640 6.862255 4.688175 6.228828 6.068990 6.719642 4.749007 3.128948 0.000000 5.004883 6.086312 4.992823 7.229811 6.672868 7.536472 9.474271 3.407147 2.170320 3.932283 2.180145 1.096259 3.438708 8.863541 7.747089 9.666761 2.759231 9.397131 10.885664 10.617909 11.312128 2.532066 5.027987 6.304132 0.000000 5.024394 5.246222 6.227339 4.678225 5.924900 6.205282 6.077446 3.406282 3.930291 2.169550 2.181089 3.438299 1.096261 6.442649 5.588020 6.658979 2.756262 7.405140 7.831272 8.442266 8.633690 5.024910 2.514255 5.183848 4.346386 0.000000 3.233242 2.831643 4.152107 3.233812 2.015908 1.021531 4.820245 4.840543 5.996612 5.153720 7.480355 7.224308 6.548960 2.664036 2.137634 4.063092 8.948614 2.581740 4.986799 3.884700 4.913882 6.098894 4.568180 2.836460 8.148694 7.061613 0.000000 6.680675 7.489520 7.327372 7.232798 7.717929 8.433180 9.009435 4.816428 4.362840 4.333128 2.174192 3.101993 3.059409 9.264345 8.174065 9.634319 1.107365 10.180812 10.885968 11.337976 11.662575 5.224625 5.167486 6.960934 3.227941 3.152968 9.289298 0.000000 6.704817 7.434102 7.105636 7.965383 8.213978 8.887175 9.759853 4.843135 4.105448 4.624244 2.180828 2.708704 3.436828 9.707613 8.715907 10.192132 1.103689 10.427134 11.358015 11.535492 11.972346 4.829254 5.583752 7.631681 2.494474 3.765100 9.624088 1.780692 0.000000 6.708883 7.150265 7.491413 7.154167 7.993096 8.463601 8.581676 4.841299 4.610111 4.117443 2.180368 3.419410 2.727868 8.886168 8.015512 9.146462 1.104032 9.734601 10.262663 10.755142 11.001967 5.571657 4.834842 7.302173 3.738438 2.531897 9.269269 1.780323 1.787517 0.000000 4.150013 2.905143 5.085147 4.000171 3.820347 2.626843 4.635991 5.615666 6.835584 5.740783 8.125380 7.993703 7.091153 2.187676 2.753045 3.469392 9.555004 1.096054 3.917316 2.155045 3.424583 7.011618 5.020102 4.464225 8.952169 7.479593 2.028822 10.070374 10.204306 9.693015 0.000000 7.874073 6.634097 9.329176 5.058289 7.111473 5.886341 2.667857 8.444909 9.839451 7.685493 9.938017 10.502762 8.543578 3.464443 4.690320 2.183237 10.963152 3.920770 1.096525 3.449844 2.170094 10.475773 6.600021 7.047817 11.593616 8.249770 6.022784 11.334536 11.875596 10.657307 5.013162 0.000000 6.540942 5.098406 7.419365 5.851134 6.236972 4.952372 5.334766 7.859723 9.094727 7.795857 10.160549 10.165684 9.036328 3.458552 4.691678 3.957626 11.504574 2.169928 3.444048 1.093707 2.190572 9.314855 6.965113 6.800310 11.138108 9.247400 4.360352 12.087065 12.165444 11.475200 2.484247 4.349618 0.000000 8.078332 6.623935 9.261341 6.239725 7.538264 6.190891 4.595857 9.043752 10.389273 8.598083 10.944837 11.258444 9.650683 3.935498 5.398148 3.450923 12.124883 3.427764 2.160331 2.185632 1.095789 10.828377 7.599095 7.812610 12.306212 9.574863 5.918369 12.640829 12.912101 11.904240 4.327665 2.490160 2.521078 0.000000 7.119084 6.265894 8.717505 3.630435 6.195385 5.272604 1.016918 7.304041 8.665632 6.338416 8.425838 9.147741 7.011340 3.383870 3.896410 2.086185 9.329012 4.562488 2.641624 4.832095 4.034304 9.434183 5.263178 5.791556 10.238160 6.589637 5.804274 9.525912 10.334982 9.038176 5.521957 2.433432 5.908040 4.737119 0.000000 5.532945 4.932091 7.144472 1.900793 4.584501 3.857518 1.026624 5.672276 7.023037 4.771868 6.934303 7.555729 5.552787 2.637991 2.496535 2.072300 7.947643 4.049322 3.356283 4.818134 4.529439 7.774797 3.719485 4.073685 8.641775 5.289962 4.585878 8.115080 8.944867 7.810902 4.764813 3.686506 5.895177 5.482282 1.781242 0.000000 0.5013236 0.1463510 0.1259741 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= 237 240 240 240 240 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 10815 LenP2D= 33577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.59D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 237 238 238 238 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1328.30564686258 -1328.11470228674 0.190944575842 -1328.75164015623 -0.636937869494 -1328.84320111197 -0.091560955736 -1328.95925605374 -0.116054941771 -1328.97529006132 -0.016034007580 -1328.97763764409 -0.002347582777 -1328.97800646070 -0.000368816604 -1328.97803273871 -0.000026278007 -1328.97803708350 -0.000004344798 -1328.97805655667 -0.000019473163 -1328.97805662420 -0.000000067531 -1328.97805685768 -0.000000233484 -1328.97805703122 -0.000000173536 -1328.97805705227 -0.000000021053 -1328.97805705465 -0.000000002381 -1328.97805705483 -0.000000000176 -1328.97805705485 -0.000000000023 -1328.97805705479 0.000000000056 -1328.97805705 19 1.325491520670e+03 -6.803441764142e+03 2.306105155073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.14650668e+00 2.66677691e+00 -5.17582422e-03 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 16 8 8 8 7 7 7 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 -0.077528676 0.068821431 0.036815740 -0.002979932 -0.088592300 -0.161480505 0.126844887 -0.041278367 0.132201460 0.024193320 0.019276534 0.059149033 -0.037718998 -0.001503884 0.012975474 -0.019490327 -0.019265087 0.000179552 0.009131918 -0.000154322 0.002390494 -0.003007369 0.061970974 -0.014106744 0.002756841 -0.006973595 0.016976572 -0.004433035 -0.012914585 -0.013238996 0.001206713 0.005891589 -0.002083085 0.000604758 -0.000540558 0.000232838 0.000854888 0.001115714 0.000580830 0.000911982 -0.002665977 -0.002079299 -0.011516062 -0.017295599 -0.051614214 -0.005006716 0.004620264 0.013432122 0.000314094 0.013343563 -0.002350155 0.009773986 -0.009357278 -0.002836159 0.006501705 -0.000764876 0.009798612 -0.008071247 0.001727915 -0.010592614 -0.008059591 0.001258143 -0.012478463 0.000182609 -0.001225865 -0.000444379 0.000566672 -0.000950103 0.001628996 0.006382817 0.002767358 -0.007946173 0.001107714 0.003021399 0.003129097 -0.000493887 0.001866686 -0.004522746 0.001339165 0.009118143 -0.000835222 -0.003607345 0.002062653 -0.000009740 0.001407090 0.000716755 0.003343560 0.000325292 -0.000413636 -0.003718463 0.001923733 -0.000141483 -0.000859884 -0.003245632 0.003126456 0.004574263 -0.000443992 -0.000827773 -0.005193104 -0.002455114 0.001398501 -0.000455147 -0.011326231 0.006074476 0.004117279 0.003053968 -0.003313266 -0.004680832 0.161480505 0.030099097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1329.07112600043 -1329.07117388519 -0.000047884757 -1329.07106499364 0.000108891553 -1329.07116995666 -0.000104963023 -1329.07117923114 -0.000009274484 -1329.07117940967 -0.000000178521 -1329.07117949551 -0.000000085843 -1329.07117950089 -0.000000005380 -1329.07117950110 -0.000000000216 -1329.07117950109 0.000000000013 -1329.07117950111 -0.000000000017 -1329.07117950 11 1.323512471354e+03 -6.607935343666e+03 2.210426104557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V -88.243046 -18.773525 -18.754344 -18.750900 -14.094995 -14.064000 -14.023008 -10.031253 -9.979066 -9.949039 -9.936248 -9.933662 -9.927173 -9.927158 -9.926381 -9.925022 -9.920509 -9.920422 -9.920045 -9.913710 -9.903301 -7.836727 -5.857494 -5.855482 -5.851200 -0.996044 -0.941634 -0.928875 -0.862458 -0.854755 -0.799013 -0.785160 -0.747018 -0.722989 -0.694121 -0.692947 -0.679333 -0.650427 -0.603644 -0.593899 -0.580249 -0.566522 -0.562794 -0.529820 -0.508064 -0.490606 -0.476511 -0.470862 -0.467642 -0.435981 -0.430416 -0.423635 -0.414868 -0.411734 -0.398650 -0.393468 -0.391868 -0.385796 -0.380824 -0.377779 -0.375976 -0.353484 -0.349507 -0.341994 -0.331573 -0.328020 -0.327729 -0.314747 -0.300733 -0.291993 -0.273653 -0.251623 -0.245340 -0.243142 -0.239129 -0.231145 -0.226568 -0.222300 -0.205631 -0.193729 -0.134500 -0.083254 -0.065542 -0.053755 -0.039282 -0.016937 -0.005411 0.007263 0.020698 0.049835 0.057953 0.071968 0.083780 0.089138 0.091147 0.101152 0.104400 0.117849 0.127865 0.129539 0.139784 0.142873 0.147472 0.150069 0.157001 0.167683 0.173813 0.174849 0.190775 0.196015 0.198120 0.205828 0.212194 0.218223 0.238183 0.246227 0.251858 0.256219 0.262134 0.265270 0.275010 0.283762 0.285857 0.302905 0.310098 0.323652 0.327193 0.333772 0.340890 0.343436 0.347217 0.349277 0.354528 0.359818 0.365077 0.372122 0.380982 0.383114 0.385249 0.386312 0.388451 0.398250 0.401346 0.403251 0.408231 0.413578 0.414297 0.418113 0.421243 0.428690 0.439109 0.456689 0.467874 0.475064 0.483173 0.487198 0.497257 0.507913 0.521264 0.530490 0.540866 0.557876 0.564481 0.592888 0.603243 0.609146 0.612642 0.617119 0.624115 0.642142 0.652714 0.657354 0.667307 0.684825 0.696558 0.705717 0.718529 0.732923 0.738604 0.767219 0.776786 0.802174 0.811284 0.818911 0.830049 0.854116 0.861164 0.882970 0.886056 0.905921 0.921347 0.932999 0.946820 0.968411 0.978752 0.981980 0.994720 1.004446 1.008678 1.014520 1.039417 1.047506 1.074255 1.076320 1.082745 1.097631 1.117581 1.159329 1.178987 1.184963 1.207575 1.235049 1.263935 1.269599 1.307411 1.320251 1.363984 1.406042 1.442240 1.463725 1.467175 1.590112 1.714801 5.086703 5.119769 5.211188 7.384851 22.254222 22.277398 22.493030 22.522086 22.557931 22.560265 22.578760 22.601844 22.642709 22.655813 22.682822 22.691712 22.759440 22.773500 31.368091 31.469173 31.485174 41.412314 41.458651 41.545285 191.621635 121.097464 29.117509 29.119992 29.119387 22.044694 22.049128 22.045827 15.956439 15.956581 15.953678 15.953353 15.956812 15.955970 15.954835 15.954401 15.954617 15.954975 15.954772 15.955111 15.955507 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0.24313 1.17440 0.81405 0.75305 0.55294 0.91301 0.92552 0.77023 0.05263 0.17519 0.24534 1.17422 0.81397 0.74400 0.45078 0.87019 0.89355 0.88208 -0.04733 -0.01986 0.05388 1.17455 0.81390 0.79264 0.23997 0.87584 0.80654 0.79399 0.10179 0.02041 0.13811 1.17445 0.81392 0.76899 0.35501 0.92760 0.82685 0.79530 -0.07824 0.01180 0.09665 1.17419 0.81433 0.72360 0.73215 0.92248 0.88340 0.92773 0.22692 0.16436 0.23153 1.17439 0.81401 0.75456 0.56471 0.92694 0.85296 0.82690 0.11673 0.16535 0.10430 1.17432 0.81415 0.74717 0.53103 0.89077 0.89310 0.85064 0.10512 0.19369 0.18721 1.17436 0.81417 0.74931 0.53341 0.88937 0.87644 0.85684 0.02556 0.16498 0.20988 1.17445 0.81413 0.76132 0.52044 0.92047 0.85318 0.81708 0.13388 0.05252 0.14379 0.50549 0.20051 0.50676 0.20453 0.48809 0.21376 0.51456 0.24348 0.51481 0.24562 0.48928 0.15642 0.50595 0.25376 0.50966 0.26063 0.50931 0.26147 0.51467 0.25182 0.51415 0.26201 0.51466 0.24880 0.51525 0.25372 0.49503 0.19731 0.46913 0.15208 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 36 S O O O N N N 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 0.851916 -0.556355 -0.546216 -0.348595 -0.277332 -0.359304 -0.677331 -0.134477 -0.236900 -0.208761 0.455082 -0.372764 -0.376381 0.184509 0.242272 0.307676 -0.800688 -0.300855 -0.387201 -0.294313 -0.191271 0.293999 0.288713 0.298150 0.241956 0.239568 0.354305 0.240290 0.229718 0.229217 0.233515 0.223843 0.236540 0.231022 0.307661 0.378795 0.00000 -1.49205313e+00 2.02876503e+00 8.28898151e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7924 5.1566 2.1068 6.7388 -98.3508 -121.1182 -136.9255 14.7626 1.6660 2.6005 20.4473 -2.3200 -18.1273 14.7626 1.6660 2.6005 -39.2043 44.6265 31.6919 -18.2064 86.8486 -7.9958 -8.7587 -1.3861 12.1239 -34.4893 -6933.3399 -2513.1261 -754.4155 -871.7897 177.2703 -746.4946 -29.2413 152.6123 -38.8063 -1647.4459 -1469.0392 -581.4308 80.7163 52.8986 -315.0546 0 -1329.0711795 6.101E-9 1.632E-5 15.2020947,-1.7248688,-13.477226,10.9756567,1.238603,1.9334406 C01 [X(C14H15N3O3S1)] -1.4920531 2.028765 0.8288982 @ -0.000090528 0.000042561 -0.000010210 0.000035638 -0.000006247 0.000018370 0.000066418 -0.000048385 -0.000044265 -0.000012373 0.000005424 -0.000012863 0.000040546 -0.000011485 0.000013834 -0.000043699 0.000013230 -0.000004239 0.000006018 -0.000001313 0.000000287 -0.000015162 -0.000001460 0.000022579 0.000002607 0.000001751 0.000013092 0.000000469 0.000002291 -0.000011822 0.000005833 0.000004129 -0.000001666 -0.000002119 0.000004933 -0.000002660 -0.000003144 0.000000632 0.000005781 -0.000007169 -0.000008428 -0.000007148 0.000012824 0.000004485 0.000019666 0.000007597 -0.000002306 -0.000006706 -0.000003299 0.000000190 0.000004724 0.000013935 -0.000002726 0.000005270 -0.000000714 -0.000006259 -0.000001878 -0.000004605 -0.000001572 -0.000004980 -0.000001292 -0.000004400 -0.000004683 0.000001566 0.000004794 -0.000001813 0.000001448 0.000000538 0.000000444 -0.000022110 0.000011031 0.000003957 0.000000013 0.000004095 0.000002790 -0.000002268 0.000001439 0.000004804 0.000013300 -0.000003204 -0.000003611 -0.000005939 0.000007144 0.000004240 -0.000000796 0.000004133 0.000005283 -0.000003298 0.000003964 -0.000000186 0.000012330 -0.000001944 -0.000000703 -0.000000918 -0.000002654 -0.000000688 0.000004895 -0.000003633 -0.000002992 0.000000832 -0.000005200 -0.000002935 -0.000002712 -0.000005242 0.000001927 -0.000004124 -0.000000309 -0.000001000 290.2330999999998 AuxInfo=1/0/N:20,21,18,19,14,16,15,7,5,6,4;17,12,13,9,10,11,8,2,3,1/E:;(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:36S3O1O1O1N2NNC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s5;;s1;s8;s8;;s9s11;s10s11;;s4s6s14;s7s14;s11;s14;s16;s18;s19s20;s9;s10;s5;s12;s13;s6;s17;s17;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000254074 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H15N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2330999999998 0 1 AuxInfo=1/0/N:20,21,18,19,14,16,15,7,5,6,4;17,12,13,9,10,11,8,2,3,1/E:;(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:36S3O1O1O1N2NNC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s5;;s1;s8;s8;;s9s11;s10s11;;s4s6s14;s7s14;s11;s14;s16;s18;s19s20;s9;s10;s5;s12;s13;s6;s17;s17;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24271.inp" -scrdir="/scratch/" chk=000254074-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 000254074 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 32 16 16 16 14 14 14 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 14.0030740 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 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 2 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000048 0.072202 0.028579 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.102230e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1744.9255826379 248 576 248 80 80 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 36 36 36 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 0 290.2330999999998 AuxInfo=1/0/N:20,21,18,19,14,16,15,7,5,6,4;17,12,13,9,10,11,8,2,3,1/E:;(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:36S3O1O1O1N2NNC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s5;;s1;s8;s8;;s9s11;s10s11;;s4s6s14;s7s14;s11;s14;s16;s18;s19s20;s9;s10;s5;s12;s13;s6;s17;s17;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.659391 0.000000 1.639460 2.853225 0.000000 3.772320 3.516797 5.351227 0.000000 2.341929 2.965610 3.371690 2.757386 0.000000 2.873612 2.679359 4.076466 2.306068 1.355762 0.000000 6.134137 5.301017 7.721211 2.694689 5.207109 4.268721 0.000000 1.895900 2.860549 2.831191 4.090415 3.585846 4.212329 6.424938 0.000000 2.834678 4.006055 3.026116 5.435228 4.624113 5.435857 7.804947 1.404076 0.000000 2.854983 3.260319 4.127941 3.502843 4.004645 4.376398 5.556481 1.404700 2.472492 0.000000 4.698881 5.423261 5.380064 5.822944 6.089888 6.718512 7.765961 2.803105 2.467757 2.469504 0.000000 4.151759 5.156415 4.430912 6.164438 5.785185 6.572176 8.380348 2.411803 1.412715 2.836038 1.419742 0.000000 4.164522 4.607432 5.236043 4.573456 5.307539 5.736323 6.366017 2.410777 2.834034 1.412355 1.421132 2.443760 0.000000 4.566643 3.496062 5.965776 2.448120 3.749344 2.478860 2.461792 5.497334 6.881287 5.126009 7.585461 7.802821 6.328032 0.000000 3.537450 2.942311 5.015574 1.284454 2.456306 1.430570 2.881990 4.397448 5.762899 4.103816 6.547304 6.698537 5.355320 1.463648 0.000000 5.789905 4.711011 7.278449 2.952904 4.951253 3.773384 1.378493 6.422875 7.826768 5.773020 8.139456 8.577972 6.779907 1.446841 2.512833 0.000000 6.216797 6.893560 6.845175 7.047874 7.527390 8.152254 8.780838 4.320992 3.858232 3.857944 1.518048 2.554180 2.553058 8.881007 7.880750 9.290794 0.000000 4.782629 3.487689 5.924280 3.709538 4.240656 2.917855 3.746992 6.021994 7.333746 5.894144 8.334681 8.383457 7.173166 1.428691 2.523699 2.478858 9.697225 0.000000 6.926861 5.660629 8.332747 4.377992 6.191074 4.920965 2.438246 7.645764 9.040766 7.015119 9.356633 9.802308 7.995843 2.472333 3.809913 1.431350 10.481824 2.824336 0.000000 6.095321 4.680775 7.168985 4.903476 5.630645 4.298033 4.242536 7.288337 8.592629 7.087681 9.495380 9.603739 8.300838 2.467694 3.809567 2.864747 10.809668 1.400254 2.455923 0.000000 7.053714 5.649573 8.285802 5.162365 6.466119 5.124493 3.717673 8.017178 9.375598 7.583090 9.963848 10.258399 8.670954 2.839744 4.302595 2.463055 11.173609 2.435444 1.400168 1.423844 0.000000 2.923744 4.249342 2.497216 6.075565 4.777113 5.676642 8.526724 2.169747 1.095126 3.452653 3.470943 2.201004 3.928710 7.351180 6.238883 8.426536 4.753311 7.646955 9.610190 8.912630 9.822795 0.000000 2.979219 2.948592 4.499151 2.573771 3.680046 3.755019 4.470463 2.183087 3.461318 1.095778 3.466350 3.931758 2.190297 4.142370 3.205594 4.696444 4.742066 5.022799 5.947510 6.182182 6.580101 4.348197 0.000000 2.659395 3.356318 3.888226 2.216612 1.055228 1.923793 4.849901 3.321048 4.397649 3.469301 5.500076 5.375453 4.654144 3.892691 2.443800 4.875640 6.862256 4.688174 6.228827 6.068990 6.719642 4.749008 3.128948 0.000000 5.004884 6.086313 4.992824 7.229811 6.672869 7.536472 9.474271 3.407148 2.170321 3.932283 2.180146 1.096259 3.438708 8.863542 7.747089 9.666762 2.759231 9.397132 10.885664 10.617909 11.312129 2.532067 5.027987 6.304133 0.000000 5.024394 5.246222 6.227339 4.678225 5.924901 6.205283 6.077447 3.406282 3.930291 2.169551 2.181088 3.438300 1.096261 6.442650 5.588021 6.658980 2.756261 7.405141 7.831272 8.442266 8.633691 5.024910 2.514255 5.183849 4.346386 0.000000 3.233242 2.831643 4.152107 3.233812 2.015908 1.021531 4.820245 4.840543 5.996612 5.153720 7.480354 7.224307 6.548960 2.664037 2.137634 4.063091 8.948614 2.581740 4.986799 3.884700 4.913882 6.098894 4.568180 2.836459 8.148694 7.061613 0.000000 6.680675 7.489520 7.327372 7.232798 7.717929 8.433180 9.009435 4.816428 4.362840 4.333128 2.174191 3.101993 3.059408 9.264345 8.174064 9.634318 1.107366 10.180812 10.885967 11.337976 11.662575 5.224625 5.167485 6.960934 3.227941 3.152967 9.289297 0.000000 6.704816 7.434102 7.105636 7.965382 8.213978 8.887175 9.759853 4.843135 4.105448 4.624244 2.180828 2.708704 3.436827 9.707614 8.715907 10.192132 1.103690 10.427133 11.358014 11.535491 11.972347 4.829254 5.583751 7.631681 2.494473 3.765099 9.624087 1.780692 0.000000 6.708883 7.150265 7.491413 7.154167 7.993097 8.463601 8.581676 4.841299 4.610111 4.117443 2.180368 3.419410 2.727869 8.886168 8.015512 9.146462 1.104032 9.734601 10.262662 10.755142 11.001967 5.571658 4.834841 7.302173 3.738438 2.531897 9.269268 1.780323 1.787517 0.000000 4.150013 2.905143 5.085147 4.000172 3.820347 2.626844 4.635991 5.615665 6.835584 5.740783 8.125380 7.993703 7.091153 2.187677 2.753045 3.469392 9.555004 1.096054 3.917316 2.155045 3.424583 7.011619 5.020103 4.464225 8.952169 7.479593 2.028822 10.070374 10.204306 9.693015 0.000000 7.874073 6.634098 9.329177 5.058290 7.111473 5.886341 2.667857 8.444908 9.839451 7.685493 9.938017 10.502762 8.543579 3.464443 4.690320 2.183238 10.963152 3.920770 1.096526 3.449844 2.170094 10.475774 6.600021 7.047817 11.593617 8.249771 6.022784 11.334536 11.875596 10.657307 5.013162 0.000000 6.540942 5.098406 7.419365 5.851135 6.236972 4.952372 5.334766 7.859723 9.094727 7.795857 10.160549 10.165685 9.036328 3.458552 4.691678 3.957626 11.504574 2.169928 3.444048 1.093707 2.190572 9.314856 6.965114 6.800310 11.138109 9.247401 4.360352 12.087065 12.165444 11.475201 2.484247 4.349619 0.000000 8.078332 6.623935 9.261341 6.239725 7.538264 6.190891 4.595856 9.043751 10.389273 8.598083 10.944836 11.258444 9.650683 3.935497 5.398148 3.450923 12.124883 3.427764 2.160331 2.185632 1.095789 10.828377 7.599095 7.812609 12.306212 9.574863 5.918369 12.640829 12.912101 11.904240 4.327665 2.490160 2.521078 0.000000 7.119084 6.265895 8.717505 3.630436 6.195385 5.272604 1.016918 7.304041 8.665632 6.338416 8.425838 9.147741 7.011340 3.383870 3.896410 2.086185 9.329012 4.562489 2.641624 4.832095 4.034305 9.434184 5.263178 5.791556 10.238161 6.589637 5.804274 9.525911 10.334982 9.038176 5.521958 2.433432 5.908040 4.737119 0.000000 5.532944 4.932091 7.144472 1.900793 4.584501 3.857518 1.026624 5.672276 7.023037 4.771868 6.934303 7.555729 5.552788 2.637991 2.496534 2.072300 7.947643 4.049322 3.356282 4.818134 4.529439 7.774797 3.719485 4.073685 8.641775 5.289963 4.585878 8.115080 8.944867 7.810903 4.764813 3.686506 5.895177 5.482282 1.781242 0.000000 C14H15N3O3S 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 0 290.2330999999998 AuxInfo=1/0/N:20,21,18,19,14,16,15,7,5,6,4;17,12,13,9,10,11,8,2,3,1/E:;(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,11.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:36S3O1O1O1N2NNC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s5;;s1;s8;s8;;s9s11;s10s11;;s4s6s14;s7s14;s11;s14;s16;s18;s19s20;s9;s10;s5;s12;s13;s6;s17;s17;s17;s18;s19;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5013236 0.1463510 0.1259741 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= 12880 NPrTT= 65465 LenC2= 10815 LenP2D= 33577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.59D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 237 238 238 238 238 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1328.38932451209 -1327.68994326113 0.699381250963 -1328.46571013649 -0.775766875367 -1327.62513741588 0.840572720618 -1328.69425363269 -1.069116216812 -1328.94200150130 -0.247747868610 -1329.00490552536 -0.062904024065 -1329.06615279692 -0.061247271553 -1329.06914928827 -0.002996491358 -1329.07103077420 -0.001881485926 -1329.07113880006 -0.000108025864 -1329.07115793831 -0.000019138247 -1329.07113975713 0.000018181185 -1329.07106078912 0.000078968006 -1329.07113666066 -0.000075871546 -1329.07114262001 -0.000005959346 -1329.07114263285 -0.000000012841 -1329.07114267123 -0.000000038373 -1329.07114267398 -0.000000002751 -1329.07114267433 -0.000000000352 -1329.07114267455 -0.000000000226 -1329.07114267460 -0.000000000043 -1329.07114267 22 1.323512684761e+03 -6.607935750005e+03 2.210426339932e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408967. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 1.77D+03 3.14D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 7.71D+02 5.55D+00. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 2.86D+00 2.86D-01. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 2.79D-03 3.89D-03. 89 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 3.13D-07 4.73D-05. 16 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 3.74D-11 5.73D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 6.48D-15 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 540 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.413 -23.536 236.084 10.021 13.279 139.585 779.795 -155.932 590.957 -32.557 82.665 387.830 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2928.400S 2018-02-14T17:20:50.000+01:00 -88.24305 -18.77352 -18.75434 -18.75090 -14.09500 -14.06400 -14.02300 -10.03125 -9.97906 -9.94904 -9.93624 -9.93367 -9.92716 -9.92714 -9.92638 -9.92502 -9.92051 -9.92041 -9.92005 -9.91370 -9.90330 -7.83673 -5.85750 -5.85548 -5.85120 -0.99605 -0.94164 -0.92888 -0.86245 -0.85476 -0.79901 -0.78515 -0.74701 -0.72299 -0.69412 -0.69295 -0.67933 -0.65043 -0.60364 -0.59390 -0.58025 -0.56652 -0.56279 -0.52982 -0.50805 -0.49060 -0.47651 -0.47086 -0.46764 -0.43598 -0.43042 -0.42363 -0.41487 -0.41173 -0.39865 -0.39347 -0.39187 -0.38580 -0.38082 -0.37778 -0.37598 -0.35348 -0.34951 -0.34199 -0.33157 -0.32802 -0.32773 -0.31475 -0.30073 -0.29199 -0.27365 -0.25162 -0.24534 -0.24314 -0.23913 -0.23114 -0.22657 -0.22230 -0.20563 -0.19373 -0.13450 -0.08325 -0.06554 -0.05375 -0.03928 -0.01694 -0.00541 0.00726 0.02069 0.04984 0.05796 0.07197 0.08377 0.08916 0.09114 0.10116 0.10440 0.11786 0.12787 0.12954 0.13979 0.14288 0.14747 0.15007 0.15700 0.16768 0.17382 0.17484 0.19078 0.19602 0.19813 0.20585 0.21220 0.21823 0.23817 0.24627 0.25190 0.25622 0.26214 0.26532 0.27500 0.28376 0.28583 0.30293 0.31012 0.32368 0.32722 0.33378 0.34089 0.34346 0.34724 0.34928 0.35453 0.35983 0.36509 0.37210 0.38100 0.38314 0.38525 0.38632 0.38847 0.39826 0.40133 0.40325 0.40826 0.41360 0.41430 0.41812 0.42124 0.42868 0.43914 0.45669 0.46789 0.47507 0.48318 0.48720 0.49726 0.50792 0.52126 0.53049 0.54088 0.55789 0.56445 0.59288 0.60326 0.60914 0.61265 0.61714 0.62413 0.64215 0.65282 0.65735 0.66731 0.68484 0.69657 0.70573 0.71853 0.73293 0.73860 0.76724 0.77680 0.80220 0.81132 0.81892 0.83007 0.85412 0.86116 0.88296 0.88605 0.90593 0.92134 0.93298 0.94683 0.96844 0.97876 0.98198 0.99474 1.00444 1.00870 1.01452 1.03943 1.04752 1.07427 1.07633 1.08274 1.09761 1.11762 1.15936 1.17904 1.18496 1.20760 1.23503 1.26395 1.26958 1.30742 1.32026 1.36400 1.40606 1.44224 1.46373 1.46720 1.59010 1.71480 5.08671 5.11976 5.21116 7.38484 22.25423 22.27740 22.49304 22.52209 22.55795 22.56027 22.57877 22.60184 22.64271 22.65583 22.68283 22.69171 22.75945 22.77350 31.36809 31.46917 31.48518 41.41231 41.45865 41.54529 191.62163 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 36 S O O O N N N 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 0.851904 -0.556350 -0.546248 -0.348665 -0.277310 -0.359335 -0.677381 -0.134475 -0.236819 -0.208713 0.455016 -0.372776 -0.376426 0.184358 0.242435 0.307809 -0.800763 -0.300727 -0.387182 -0.294372 -0.191308 0.294002 0.288686 0.298129 0.241975 0.239599 0.354285 0.240313 0.229742 0.229244 0.233483 0.223837 0.236542 0.231030 0.307658 0.378805 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O N N N C C C C C C C C C C C C C C 0.851904 -0.556350 -0.546248 -0.348665 0.020819 -0.005050 0.009082 -0.134475 0.057184 0.079973 0.455016 -0.130801 -0.136827 0.184358 0.242435 0.307809 -0.101464 -0.067245 -0.163345 -0.057830 0.039721 0.00000 -8.54069166e-01 2.47635998e+00 4.08444253e-01 3.84413208e+02 -2.35364990e+01 2.36084090e+02 1.00207459e+01 1.32794072e+01 1.39584892e+02 -10.2574 -2.5574 -0.0018 -0.0013 0.0009 7.0710 13.6097 25.8245 30.7132 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4603 25.7023 30.4726 49.0494 52.8039 57.5697 82.8187 104.4771 113.4507 137.7014 149.9670 197.3992 214.9546 220.8856 259.1175 271.7072 296.5435 322.4482 341.2691 366.3809 378.2106 394.3632 406.1864 411.7457 424.9055 445.3788 478.9974 499.7043 506.7729 520.7668 553.4606 579.3508 621.6527 655.2052 663.1272 683.3880 705.7908 712.8323 750.5778 762.5263 773.5485 776.9053 807.6972 822.0823 846.5203 848.6723 849.5167 887.9272 940.0415 956.5083 964.1644 980.0843 983.7852 989.4368 991.8316 999.1928 1024.8062 1048.3540 1048.8619 1060.3834 1119.0306 1157.2465 1170.2710 1181.3987 1188.1088 1218.3222 1267.7843 1289.3895 1299.3911 1330.6263 1345.2250 1379.7982 1391.1775 1398.1072 1404.4341 1436.8830 1471.0204 1471.4146 1472.7296 1476.2046 1502.6243 1547.5585 1574.9420 1591.2104 1593.9685 1619.4050 1633.8648 2979.2251 3061.4874 3091.4296 3124.9390 3130.3288 3132.9942 3134.4341 3148.5783 3150.2446 3158.9809 3173.3367 3187.6238 3413.7629 3560.8687 3646.5709 5.3043 4.9719 4.8587 4.8966 4.8602 1.1093 6.1894 6.7474 6.1316 6.3801 8.6359 5.2136 6.9138 4.8998 6.3576 5.9196 4.7958 5.0019 6.4396 3.8709 4.3628 6.0357 2.9543 5.0625 4.9027 2.8443 1.4463 3.1042 3.2237 3.0337 6.6607 5.9984 6.9350 2.4140 3.4882 2.4139 3.3359 1.2138 2.0628 3.8843 2.6739 4.3392 4.5685 1.3571 2.8368 1.4952 1.6047 11.1445 1.3840 1.2966 1.2687 1.3550 1.3845 2.1821 2.2862 4.7613 2.0097 2.0746 1.7899 1.7205 1.2940 1.5813 2.0477 1.0909 1.1677 3.0166 3.8483 1.8739 1.2629 2.0106 1.6095 6.7399 2.8618 1.2223 5.8829 2.7786 1.8514 1.1081 2.2830 1.0652 2.2208 2.4233 5.7922 6.8190 5.9969 1.3873 6.1660 1.0389 1.0946 1.1000 1.0869 1.0880 1.0892 1.0889 1.0948 1.0967 1.0960 1.0996 1.0716 1.0551 1.0787 1.0955 0.0006 0.0019 0.0027 0.0069 0.0080 0.0022 0.0250 0.0434 0.0465 0.0713 0.1144 0.1197 0.1882 0.1409 0.2515 0.2575 0.2485 0.3064 0.4419 0.3061 0.3677 0.5531 0.2872 0.5057 0.5215 0.3324 0.1955 0.4567 0.4878 0.4847 1.2021 1.1862 1.5790 0.6106 0.9037 0.6642 0.9791 0.3634 0.6847 1.3307 0.9427 1.5431 1.7560 0.5404 1.1977 0.6345 0.6823 5.1769 0.7206 0.6989 0.6949 0.7669 0.7895 1.2587 1.3251 2.8008 1.2436 1.3434 1.1601 1.1398 0.9547 1.2477 1.6523 0.8971 0.9712 2.6381 3.6442 1.8355 1.2563 2.0975 1.7161 7.5602 3.2633 1.4077 6.8367 3.3800 2.3604 1.4135 2.9174 1.3676 2.9544 3.4194 8.4649 10.1724 8.9771 2.1436 9.6980 5.4330 6.0448 6.1937 6.2533 6.2817 6.2989 6.3029 6.3944 6.4125 6.4437 6.5241 6.4151 7.2448 8.0588 8.5825 0.4527 1.0922 0.4112 1.4904 0.7063 0.2508 2.1664 2.2538 14.0021 1.4194 12.7254 11.1260 5.0791 2.1283 19.5095 3.2192 3.9289 2.5576 20.8290 5.2739 19.2337 10.7254 0.7547 0.8713 55.5979 17.2035 80.5264 35.6142 52.8876 27.5800 3.1470 15.4843 0.4217 11.9454 5.0242 54.1075 0.5259 92.0163 67.7880 88.4866 6.5386 13.2362 21.3676 43.0786 1.8458 8.2876 8.4203 58.4299 1.1383 60.6530 39.5911 1.9986 2.5007 15.0334 16.1224 37.1565 16.3432 10.6375 30.5927 8.6315 13.1036 99.8898 152.0925 54.9533 5.1526 6.0527 281.8058 8.7327 3.9262 16.2951 309.5934 0.5197 8.0929 14.4116 37.2647 25.8054 24.6334 22.2180 32.6328 12.7439 152.1259 174.5691 77.0370 1.5821 5.3020 179.8864 173.7528 31.4669 20.8524 15.2664 8.3334 8.6177 11.5450 0.8650 30.2067 8.1969 19.6965 19.2496 33.4897 67.0967 56.5955 73.6683 16 8 8 8 7 7 7 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 -0.01 -0.02 0.07 -0.04 -0.02 0.09 0.00 -0.01 0.03 -0.04 -0.03 0.16 -0.05 -0.05 0.08 -0.02 -0.02 0.04 -0.07 -0.04 0.17 -0.03 -0.01 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