Gaussian 09 GINC-KIMIK2031 CBGUSER 000104397 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 305.7162999999998 0 1 AuxInfo=1/0/N:16,9,10,19,17,8,13,15,12,18,11,14,1,7,6,4,5,2,3/E:(16,17)/CRV:1.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:33ClSSO1O1ONCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s8;s9;s7;s2s7;s3s10;s2s11;s11;s12;s14;s1s15;s17s18;s8;s8;s9;s9;s10;s10;s13;s13;s15;s16;s16;s6;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1549.inp" -scrdir="/scratch/" chk=000104397.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 000104397 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 35 32 32 16 16 16 14 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 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 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 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 1 2 2 3 3 3 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 19 18 12 14 4 5 6 13 31 8 11 12 9 20 21 10 22 23 13 24 25 14 15 16 26 27 17 18 28 29 30 19 32 19 33 1.7298 1.7925 1.7493 1.4465 1.4318 1.6833 1.7467 0.9784 1.4816 1.4117 1.4232 1.5395 1.1127 1.1246 1.5357 1.1081 1.1129 1.5297 1.1118 1.1111 1.4232 1.402 1.33 1.1161 1.1126 1.3831 1.3976 1.0861 1.0783 1.0886 1.4041 1.0907 1.396 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 5 5 6 3 8 8 11 7 7 7 9 9 20 8 8 8 10 10 22 9 9 9 13 13 24 7 7 14 2 2 7 3 3 3 10 10 26 2 2 11 11 11 18 12 12 29 14 14 19 1 1 15 17 17 18 2 3 3 3 3 3 3 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 5 6 13 6 13 13 31 11 12 12 9 20 21 20 21 21 10 22 23 22 23 23 13 24 25 24 25 25 14 15 15 7 16 16 10 26 27 26 27 27 11 17 17 18 28 28 29 30 30 19 32 32 15 19 19 18 33 33 92.964 120.3224 103.741 113.1884 107.6813 110.0705 99.2721 116.6223 122.3006 121.7867 114.3729 111.7129 108.7342 108.5122 110.8773 110.4527 106.3726 111.896 109.8496 109.6927 109.9594 111.0437 104.1193 113.5233 110.7002 109.1348 109.7635 108.4513 104.8805 113.5567 126.5277 119.8936 108.6356 122.826 128.5111 112.331 110.6032 111.3457 109.4068 109.7239 103.0259 110.4208 127.6955 121.8831 116.9064 121.9544 121.1348 123.5958 123.6998 112.5697 118.6255 121.2156 120.1589 117.8843 118.4376 123.678 119.0131 120.3133 120.6734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 14 14 12 12 4 5 13 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 8 8 12 12 8 8 11 11 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 7 7 15 15 7 7 14 14 2 2 7 7 2 2 11 11 11 11 28 28 14 14 32 32 1 1 15 15 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 12 12 14 14 6 6 6 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 16 11 17 31 31 31 10 26 27 10 26 27 10 26 27 9 20 21 9 20 21 14 15 14 15 2 16 2 16 10 22 23 10 22 23 10 22 23 13 24 25 13 24 25 13 24 25 3 26 27 3 26 27 3 26 27 2 17 2 17 18 28 18 28 29 30 29 30 19 32 19 32 1 19 1 19 18 33 18 33 17 33 17 33 -1.1845 -179.4294 -0.1167 179.6052 22.3742 -106.1952 139.1593 21.4641 144.0238 -102.0572 159.3025 -78.1378 35.7811 -87.9117 34.648 148.567 69.4145 -53.2756 -168.5816 -95.6331 141.6768 26.3708 -168.524 13.2007 -2.4563 179.2683 168.3982 -13.4867 2.251 -179.6339 166.012 -71.561 42.3091 -72.5296 49.8973 163.7675 45.131 167.5579 -78.5719 -113.9983 9.9692 124.9105 123.6374 -112.395 2.5462 8.9417 132.9092 -112.1495 63.2187 -60.0144 -172.3584 -61.2565 175.5104 63.1665 -175.3073 61.4596 -50.8844 1.4432 -178.2976 179.8446 0.1038 178.0936 -1.1438 -0.0828 -179.3202 1.2101 176.6756 -176.6643 -1.1988 -179.846 0.198 -0.1529 179.8911 179.9613 0.1236 -0.7946 179.3676 0.1838 -179.9454 -179.8597 0.011 179.9867 0.1164 -0.1764 179.9533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 58408 LenC2= 10228 LenP2D= 31851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.98D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00320 0.00514 0.00720 0.00844 0.00941 0.01071 0.01517 0.01643 0.01832 0.01864 0.02047 0.02083 0.02105 0.02120 0.02132 0.02169 0.02200 0.02494 0.03227 0.03351 0.03809 0.04082 0.04452 0.04773 0.05041 0.05340 0.05885 0.07691 0.07788 0.08307 0.08714 0.08951 0.09399 0.10892 0.11904 0.12391 0.12596 0.13522 0.15081 0.15606 0.15976 0.15999 0.16004 0.16067 0.17958 0.18341 0.19705 0.22225 0.22458 0.22950 0.23236 0.24370 0.24739 0.24947 0.24989 0.25165 0.25591 0.26800 0.27714 0.28505 0.29000 0.29896 0.30515 0.31157 0.31780 0.32015 0.32317 0.32370 0.32450 0.32485 0.32514 0.32880 0.34227 0.34726 0.34955 0.35005 0.35232 0.36120 0.37493 0.39327 0.41074 0.41916 0.43120 0.44149 0.45991 0.46073 0.47606 0.48553 0.52905 0.58902 0.65618 1.01204 1.24419 RFO step: Lambda=-5.43043798D-07. 1 2 3 0.00199764 0.00000291 0.00000000 0.00000164 0.00000063 0.00000063 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.44604 3.47751 3.43990 3.08897 3.04540 3.45569 3.67765 1.98087 2.79911 2.66610 2.65727 2.94143 2.08997 2.08144 2.94546 2.08745 2.08819 2.89092 2.09156 2.09398 2.68674 2.66946 2.60726 2.08101 2.08362 2.64938 2.66164 2.06391 2.06570 2.07205 2.67947 2.06693 2.66150 2.06476 1.57248 2.08560 1.90977 1.89978 1.90879 1.90945 1.71391 1.91484 2.12523 2.12503 2.02047 1.95274 1.89615 1.89719 1.93775 1.91280 1.86467 1.96464 1.91402 1.88695 1.92001 1.91117 1.86406 2.00583 1.93580 1.91837 1.90405 1.84067 1.85063 1.98194 2.20683 2.09439 1.91440 2.13208 2.23649 1.94087 1.78467 1.78511 2.00103 1.98494 1.94430 1.93534 2.22610 2.12174 2.05129 2.12840 2.10345 2.07200 2.11763 2.03451 2.07631 2.11493 2.09195 2.05956 2.07380 2.14982 2.07281 2.10563 2.10474 0.01281 3.13360 -0.00536 3.13168 0.16310 -2.15179 2.14205 0.53981 2.68349 -1.58508 2.84730 -1.29221 0.72241 -1.44708 0.69660 2.71123 1.26558 -0.87987 -2.90284 -1.69987 2.43787 0.41489 -2.96105 0.18730 0.01433 -3.12051 2.95752 -0.16168 -0.01788 -3.13708 2.81744 -1.32216 0.70411 -1.34409 0.79949 2.82577 0.71172 2.85531 -1.40160 -1.95938 0.21033 2.25116 2.18358 -1.92990 0.11093 0.14004 2.30975 -1.93261 1.16263 -0.85102 -3.11663 -1.02371 -3.03736 0.98021 -3.00495 1.26459 -1.00102 -0.00351 -3.14087 3.13181 -0.00555 3.13573 0.00419 0.00128 -3.13025 0.09486 2.86164 -3.07164 -0.30486 -3.13103 0.00870 0.00557 -3.13789 -3.14078 0.00288 -0.00909 3.13457 -0.00143 3.14024 -3.14118 0.00049 3.14084 -0.00083 -0.00284 3.13868 -0.00009 -0.00002 -0.00009 -0.00002 -0.00006 0.00002 0.00012 -0.00016 -0.00006 -0.00004 -0.00002 0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00002 -0.00003 0.00005 -0.00003 0.00003 -0.00002 0.00001 0.00003 0.00004 0.00001 0.00003 0.00003 -0.00002 0.00001 0.00003 0.00001 0.00000 0.00007 -0.00007 -0.00006 0.00001 -0.00001 0.00007 -0.00002 0.00004 -0.00005 0.00001 0.00003 0.00000 -0.00004 0.00002 -0.00002 0.00001 -0.00007 0.00006 -0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00004 -0.00004 -0.00007 0.00004 0.00002 0.00005 0.00000 -0.00004 0.00002 0.00002 -0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00006 -0.00007 0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00006 0.00004 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00005 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00004 0.00002 0.00003 0.00008 0.00005 0.00006 0.00001 0.00002 0.00006 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00004 0.00002 0.00004 -0.00005 -0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00010 0.00005 0.00005 0.00006 0.00000 0.00000 0.00005 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00004 0.00001 0.00002 0.00005 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00013 0.00001 0.00028 0.00029 0.00069 0.00055 -0.00041 -0.00014 -0.00015 0.00005 0.00005 -0.00005 -0.00010 0.00002 -0.00002 -0.00001 -0.00003 0.00003 -0.00003 0.00006 0.00006 -0.00005 -0.00011 -0.00008 0.00007 0.00012 0.00003 0.00007 0.00008 0.00013 0.00002 0.00005 0.00002 -0.00005 0.00023 0.00009 -0.00012 0.00011 -0.00021 -0.00020 -0.00006 0.00012 -0.00007 0.00014 0.00013 -0.00001 -0.00013 0.00009 -0.00008 0.00000 -0.00032 0.00025 -0.00015 0.00015 0.00003 0.00005 -0.00015 -0.00015 0.00048 -0.00011 0.00010 -0.00016 -0.00010 0.00003 0.00007 -0.00008 0.00007 0.00001 -0.00031 -0.00022 -0.00006 0.00045 -0.00011 0.00016 0.00008 0.00002 -0.00010 0.00004 -0.00003 -0.00001 0.00003 0.00027 -0.00008 0.00005 -0.00005 0.00000 0.00006 0.00004 -0.00010 0.00004 0.00002 -0.00006 -0.00007 0.00010 0.00004 0.00005 0.00121 0.00074 0.00102 0.00026 0.00050 0.00058 0.00032 0.00056 0.00063 0.00029 0.00053 0.00060 0.00047 0.00028 0.00036 -0.00087 -0.00106 -0.00098 -0.00130 -0.00144 -0.00005 -0.00019 0.00135 0.00117 0.00008 -0.00010 -0.00011 0.00004 0.00016 0.00002 0.00018 0.00029 0.00003 0.00018 0.00029 -0.00054 -0.00092 -0.00091 -0.00074 -0.00113 -0.00112 -0.00092 -0.00130 -0.00129 0.00037 0.00058 0.00002 0.00077 0.00099 0.00043 0.00095 0.00117 0.00060 0.00000 -0.00001 0.00013 0.00012 0.00003 0.00010 -0.00011 -0.00005 -0.00037 0.00030 -0.00017 0.00050 -0.00007 -0.00004 -0.00005 -0.00003 0.00005 0.00005 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00002 0.00001 -0.00004 0.00001 -0.00004 -0.00059 -0.00036 -0.00061 0.00004 -0.00005 -0.00078 -0.00022 0.00003 0.00005 -0.00002 -0.00011 0.00037 0.00009 0.00012 0.00001 -0.00002 -0.00002 0.00022 0.00008 -0.00005 0.00009 -0.00011 0.00000 0.00004 0.00010 -0.00005 -0.00003 -0.00003 -0.00001 0.00004 -0.00016 -0.00001 -0.00002 0.00000 0.00013 0.00038 -0.00054 -0.00015 0.00015 -0.00001 0.00011 0.00017 0.00002 0.00028 -0.00009 0.00051 -0.00013 -0.00025 -0.00023 0.00010 -0.00002 -0.00015 0.00001 0.00016 -0.00013 0.00022 -0.00011 0.00078 -0.00036 0.00004 -0.00040 0.00010 -0.00021 -0.00006 0.00005 0.00001 0.00001 -0.00004 0.00001 0.00047 0.00025 0.00001 0.00037 -0.00059 -0.00043 0.00000 0.00005 -0.00004 0.00003 0.00000 -0.00002 -0.00006 0.00019 -0.00075 -0.00002 0.00004 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0.00002 0.00009 -0.00001 0.00006 0.00012 -0.00003 0.00001 0.00003 0.00002 0.00008 0.00062 -0.00045 -0.00026 0.00026 -0.00021 -0.00008 0.00012 0.00014 0.00021 0.00005 0.00063 -0.00015 -0.00038 -0.00014 0.00002 -0.00002 -0.00047 0.00026 0.00001 0.00003 0.00026 -0.00005 0.00063 -0.00052 0.00052 -0.00051 0.00020 -0.00037 -0.00016 0.00008 0.00008 -0.00006 0.00004 0.00002 0.00016 0.00003 -0.00005 0.00082 -0.00070 -0.00027 0.00008 0.00006 -0.00014 0.00007 -0.00004 -0.00004 -0.00003 0.00046 -0.00083 0.00003 -0.00001 -0.00002 0.00011 0.00008 -0.00019 0.00015 -0.00007 -0.00008 0.00026 -0.00022 -0.00002 -0.00002 0.00242 0.00176 0.00195 0.00123 0.00230 0.00201 0.00167 0.00274 0.00244 0.00185 0.00292 0.00262 -0.00030 -0.00044 -0.00013 -0.00313 -0.00326 -0.00296 -0.00222 -0.00285 0.00046 -0.00016 0.00222 0.00274 -0.00046 0.00006 -0.00150 -0.00161 -0.00153 -0.00134 -0.00145 -0.00137 -0.00144 -0.00155 -0.00147 0.00166 0.00104 0.00060 0.00164 0.00102 0.00058 0.00154 0.00092 0.00048 0.00035 -0.00032 -0.00004 0.00098 0.00031 0.00059 0.00154 0.00086 0.00114 -0.00023 -0.00023 0.00035 0.00035 0.00026 0.00018 -0.00040 -0.00048 0.00012 -0.00127 -0.00045 -0.00185 -0.00009 -0.00016 -0.00009 -0.00016 0.00008 0.00022 0.00015 0.00030 -0.00009 -0.00009 -0.00003 -0.00002 0.00018 0.00017 0.00002 0.00002 3.44554 3.47728 3.43930 3.08929 3.04564 3.45561 3.67798 1.98049 2.79902 2.66594 2.65721 2.94185 2.09001 2.08146 2.94549 2.08741 2.08816 2.89111 2.09167 2.09390 2.68688 2.66940 2.60721 2.08094 2.08365 2.64939 2.66173 2.06390 2.06576 2.07218 2.67945 2.06695 2.66153 2.06478 1.57256 2.08622 1.90932 1.89951 1.90904 1.90924 1.71383 1.91495 2.12537 2.12524 2.02052 1.95338 1.89600 1.89681 1.93761 1.91282 1.86465 1.96416 1.91428 1.88696 1.92004 1.91142 1.86401 2.00646 1.93528 1.91889 1.90354 1.84087 1.85027 1.98178 2.20691 2.09447 1.91433 2.13212 2.23651 1.94103 1.78470 1.78506 2.00185 1.98424 1.94403 1.93542 2.22616 2.12159 2.05136 2.12837 2.10342 2.07197 2.11809 2.03367 2.07634 2.11492 2.09193 2.05967 2.07388 2.14963 2.07296 2.10556 2.10466 0.01307 3.13338 -0.00538 3.13166 0.16552 -2.15004 2.14400 0.54104 2.68579 -1.58307 2.84896 -1.28947 0.72486 -1.44523 0.69952 2.71385 1.26528 -0.88031 -2.90297 -1.70300 2.43460 0.41194 -2.96327 0.18445 0.01479 -3.12067 2.95974 -0.15894 -0.01834 -3.13702 2.81594 -1.32377 0.70259 -1.34544 0.79804 2.82440 0.71028 2.85376 -1.40307 -1.95772 0.21137 2.25176 2.18523 -1.92888 0.11151 0.14159 2.31067 -1.93213 1.16298 -0.85134 -3.11667 -1.02273 -3.03705 0.98080 -3.00341 1.26545 -0.99988 -0.00374 -3.14110 3.13216 -0.00520 3.13598 0.00438 0.00088 -3.13073 0.09498 2.86037 -3.07209 -0.30671 -3.13112 0.00854 0.00548 -3.13804 -3.14070 0.00310 -0.00895 3.13486 -0.00152 3.14016 -3.14121 0.00047 3.14101 -0.00067 -0.00281 3.13870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000036 0.008668 0.001997 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.074679e-06 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 1 2 2 3 3 3 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 19 18 12 14 4 5 6 13 31 8 11 12 9 20 21 10 22 23 13 24 25 14 15 16 26 27 17 18 28 29 30 19 32 19 33 1.8236 1.8402 1.8203 1.6346 1.6116 1.8287 1.9461 1.0482 1.4812 1.4108 1.4062 1.5565 1.106 1.1014 1.5587 1.1046 1.105 1.5298 1.1068 1.1081 1.4218 1.4126 1.3797 1.1012 1.1026 1.402 1.4085 1.0922 1.0931 1.0965 1.4179 1.0938 1.4084 1.0926 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 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 12 4 4 4 5 5 6 3 8 8 11 7 7 7 9 9 20 8 8 8 10 10 22 9 9 9 13 13 24 7 7 14 2 2 7 3 3 3 10 10 26 2 2 11 11 11 18 12 12 29 14 14 19 1 1 15 17 17 18 2 3 3 3 3 3 3 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 5 6 13 6 13 13 31 11 12 12 9 20 21 20 21 21 10 22 23 22 23 23 13 24 25 24 25 25 14 15 15 7 16 16 10 26 27 26 27 27 11 17 17 18 28 28 29 30 30 19 32 32 15 19 19 18 33 33 90.0964 119.4963 109.4217 108.8491 109.3654 109.4036 98.2 109.7121 121.7667 121.755 115.7644 111.8839 108.6413 108.7013 111.025 109.5955 106.8375 112.5653 109.6654 108.1142 110.0084 109.5018 106.8027 114.9255 110.9131 109.9143 109.094 105.4627 106.0334 113.5568 126.4423 119.9998 109.6868 122.1592 128.1415 111.2035 102.2541 102.2792 114.6505 113.7284 111.3999 110.887 127.5458 121.5666 117.53 121.9485 120.519 118.7168 121.331 116.5686 118.9637 121.1765 119.8597 118.0043 118.8202 123.1755 118.7634 120.6439 120.5927 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D82 D83 D84 14 14 12 12 4 5 13 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 8 8 12 12 8 8 11 11 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 7 7 15 15 7 7 14 14 2 2 7 7 2 2 11 11 11 11 28 28 14 14 32 32 1 1 15 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 12 12 14 14 6 6 6 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 16 11 17 31 31 31 10 26 27 10 26 27 10 26 27 9 20 21 9 20 21 14 15 14 15 2 16 2 16 10 22 23 10 22 23 10 22 23 13 24 25 13 24 25 13 24 25 3 26 27 3 26 27 3 26 27 2 17 2 17 18 28 18 28 29 30 29 30 19 32 19 32 1 19 1 19 18 33 18 33 17 33 17 0.7338 179.5419 -0.3071 179.4321 9.345 -123.2887 122.7306 30.9286 153.7524 -90.8182 163.138 -74.0381 41.3913 -82.9114 39.9124 155.3418 72.5122 -50.4128 -166.3208 -97.3955 139.6794 23.7715 -169.6554 10.7314 0.8212 -178.7919 169.4535 -9.2635 -1.0244 -179.7414 161.4271 -75.7544 40.3428 -77.0108 45.8076 161.9048 40.7788 163.5973 -80.3056 -112.264 12.0509 128.9818 125.1101 -110.575 6.3559 8.024 132.3388 -110.7303 66.6137 -48.7596 -178.57 -58.6544 -174.0277 56.1619 -172.1708 72.4559 -57.3544 -0.2012 -179.9585 179.4395 -0.3178 179.6639 0.2402 0.0734 -179.3504 5.435 163.9597 -175.992 -17.4673 -179.395 0.4984 0.3191 -179.7876 -179.9534 0.165 -0.521 179.5973 -0.0817 179.9227 -179.9765 0.0279 179.9567 -0.0477 -0.1625 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.7162999999998 AuxInfo=1/0/N:16,9,10,19,17,8,13,15,12,18,11,14,1,7,6,4,5,2,3/E:(16,17)/CRV:1.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:33ClSSO1O1ONCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s8;s9;s7;s2s7;s3s10;s2s11;s11;s12;s14;s1s15;s17s18;s8;s8;s9;s9;s10;s10;s13;s13;s15;s16;s16;s6;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.207572 0.000000 8.878399 6.111544 0.000000 8.604861 5.640910 1.446497 0.000000 10.268140 7.284493 1.431811 2.496738 0.000000 8.399625 4.995274 1.683253 2.466251 2.519409 0.000000 5.196919 2.620859 4.562911 3.954780 5.951599 4.032503 0.000000 5.577401 4.046033 3.701373 3.073167 5.127173 3.688008 1.481616 0.000000 5.677522 4.742859 3.227711 3.237372 4.603948 3.143114 2.500594 1.539507 0.000000 6.789873 6.150959 2.724169 2.943361 3.913957 3.368354 3.848263 2.547919 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Cl 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74381 1.22405 0.97433 1.00991 1.08607 0.92755 1.80242 1.78446 1.80216 0.22710 0.22828 0.22754 0.92210 0.69649 0.91417 0.93628 0.56068 0.95549 0.74103 1.22735 0.97788 1.00627 1.08521 0.87262 1.79353 1.79705 1.80692 0.21092 0.21046 0.20905 0.64708 0.69092 0.81511 0.38877 0.46528 0.79209 0.74093 1.22755 0.97464 1.00733 1.17562 0.32093 1.79935 1.80120 1.79848 0.20794 0.20786 0.20825 0.73912 0.76894 0.72930 0.28235 0.42735 0.32978 1.13249 0.85911 0.95123 1.02533 1.17658 1.21350 1.03509 0.42639 0.46669 0.30393 1.13254 0.85899 0.96267 1.01374 1.00745 1.21964 1.18540 0.28534 0.43828 0.41537 1.13232 0.85948 0.93557 0.94322 1.12131 1.18914 1.15494 0.38035 0.44613 0.46935 1.15913 0.83106 0.81315 0.75376 0.98332 0.95193 1.15514 0.15516 0.08417 0.36841 1.17433 0.81419 0.73061 0.68889 0.81807 0.91402 0.89780 0.12768 0.19069 0.12480 1.17425 0.81422 0.72049 0.63719 0.86125 0.92033 0.89473 0.06893 0.20806 0.13009 1.17425 0.81428 0.71947 0.63355 0.85298 0.90891 0.90896 0.03222 0.18690 0.15236 1.17433 0.81398 0.76644 0.23700 0.83398 0.92897 0.83681 -0.04032 -0.31120 0.09502 1.17444 0.81412 0.77074 0.36045 0.89576 0.84897 0.83329 -0.02860 -0.02748 0.17359 1.17415 0.81411 0.72437 0.74551 0.95671 0.81295 0.96373 0.20993 0.06678 0.22017 1.17423 0.81390 0.73850 0.67406 0.94027 0.84855 0.87004 0.14186 0.01303 0.25705 1.17424 0.81405 0.74223 0.51647 0.90778 0.90866 0.85042 0.06598 0.09606 0.23663 1.17414 0.81434 0.72372 0.61207 0.91976 0.92574 0.87392 0.18667 0.26317 0.32085 1.17432 0.81409 0.74974 0.52673 0.90335 0.91918 0.81749 0.08830 0.05166 0.20866 1.17436 0.81393 0.75066 0.63091 0.93626 0.79573 0.86613 0.03503 -0.05398 0.20549 1.17432 0.81411 0.74919 0.51573 0.91542 0.90178 0.82238 0.14993 0.02868 0.18651 0.51248 0.25627 0.49814 0.20849 0.51538 0.23158 0.50494 0.22606 0.50841 0.24367 0.50927 0.25901 0.49406 0.19283 0.49785 0.19252 0.51485 0.21332 0.51426 0.23169 0.50535 0.19409 0.46276 0.12100 0.51472 0.23457 0.51338 0.22725 0.5109 -3.3479 0.1585 3.3903 -145.2805 -140.1285 -139.2151 22.2353 6.4431 1.5241 -3.7392 1.4129 2.3263 22.2353 6.4431 1.5241 7.1152 -142.3619 -16.1615 -44.3600 -121.8234 13.2162 -32.7467 -67.3005 3.5205 9.0931 -7584.9764 -2870.9533 -501.2986 1284.9169 291.9941 837.7588 -90.8901 41.1308 -123.4654 -1911.6044 -1346.2914 -597.1387 -83.0659 28.4813 296.5463 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 0 305.7162999999998 AuxInfo=1/0/N:16,9,10,19,17,8,13,15,12,18,11,14,1,7,6,4,5,2,3/E:(16,17)/CRV:1.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:33ClSSO1O1ONCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s8;s9;s7;s2s7;s3s10;s2s11;s11;s12;s14;s1s15;s17s18;s8;s8;s9;s9;s10;s10;s13;s13;s15;s16;s16;s6;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.403363 0.000000 9.115226 6.091699 0.000000 8.919363 5.935135 1.634614 0.000000 10.660403 7.372883 1.611556 2.804128 0.000000 8.483534 4.699862 1.828672 2.829119 2.809903 0.000000 5.299323 2.665927 4.586044 4.205571 6.140845 3.824319 0.000000 5.638115 4.092787 3.787469 3.303034 5.398977 3.606703 1.481226 0.000000 5.762159 4.817577 3.407259 3.568430 4.923693 3.232100 2.517050 1.556537 0.000000 6.930929 6.212266 2.877732 3.131774 4.207641 3.506005 3.877894 2.591186 1.558670 0.000000 4.087513 2.679623 5.839373 5.575317 7.385969 4.935492 1.410839 2.526829 3.216669 4.719838 0.000000 6.470467 1.840220 4.479435 4.143415 5.875524 3.416109 1.406167 2.522637 3.436349 4.652097 2.385884 0.000000 8.237291 6.674041 1.946128 2.918031 2.910053 2.854232 4.730773 3.653162 2.603765 1.529811 5.705017 5.135097 0.000000 4.598129 1.820319 6.633867 6.464953 8.083813 5.420472 2.369640 3.758320 4.384144 5.919454 1.421760 2.590607 6.713210 0.000000 2.778702 4.032613 6.594934 6.329961 8.170705 5.904888 2.520646 3.040497 3.474380 4.865033 1.412616 3.736168 6.077483 2.454643 0.000000 7.767833 2.827159 3.767840 3.337204 4.990078 2.859998 2.505456 3.048684 3.896456 4.745555 3.714164 1.379703 4.911862 3.946436 4.999537 0.000000 4.109607 2.896477 7.946987 7.833582 9.387040 6.687112 3.685794 4.974387 5.463246 7.016474 2.464531 3.985409 7.869441 1.401990 2.862143 5.326621 0.000000 1.823566 4.582047 7.905591 7.713170 9.454817 7.070779 3.755396 4.439312 4.751478 6.147742 2.412174 4.780835 7.329616 2.774567 1.408481 6.124871 2.432278 0.000000 2.790191 4.174865 8.523963 8.394185 10.023370 7.435895 4.236001 5.256425 5.621308 7.119607 2.833060 4.914576 8.149088 2.429274 2.477581 6.293732 1.417917 1.408403 0.000000 5.164482 4.748667 4.645442 3.956022 6.241778 4.680586 2.112924 1.105963 2.209344 2.996555 2.752886 3.326862 4.311903 4.115208 2.828363 3.936193 5.176962 4.211386 5.219477 0.000000 6.696295 4.413085 3.150847 2.329312 4.725373 3.277411 2.110318 1.101449 2.187686 2.693950 3.405989 2.619658 3.474359 4.477560 4.078692 2.619182 5.788305 5.470855 6.212281 1.772581 0.000000 4.877817 5.132926 4.453618 4.648349 5.913608 4.181191 2.901688 2.190949 1.104630 2.197244 3.108028 4.033949 3.364786 4.315512 2.947417 4.750506 5.167592 4.082101 5.073030 2.461013 3.083658 0.000000 6.215019 4.377207 3.142085 3.675460 4.557564 2.456113 2.608635 2.171041 1.105021 2.191004 3.318724 3.153677 2.600858 4.198913 3.860412 3.549618 5.301177 5.021864 5.658150 3.083121 2.638820 1.773978 0.000000 7.245019 6.515327 3.024807 2.727662 4.351585 3.991745 4.043155 2.595405 2.210441 1.106803 5.004520 4.816387 2.161734 6.271721 5.145155 4.784988 7.422976 6.494965 7.524007 2.756255 2.410591 2.887455 2.999872 0.000000 6.804287 7.013786 3.829922 4.171682 4.982123 4.451947 4.644092 3.384320 2.198610 1.108087 5.254572 5.566619 2.114729 6.499118 5.123708 5.791349 7.456898 6.292676 7.369423 3.555222 3.673706 2.316932 2.872568 1.769278 0.000000 8.267237 6.610928 2.431017 3.724293 3.153008 2.720847 4.957000 4.120313 2.852325 2.226722 5.791660 5.282097 1.101221 6.658496 6.190415 5.149336 7.735295 7.330172 8.042938 4.885468 4.113860 3.453001 2.484013 3.115432 2.591720 0.000000 9.075723 7.737889 2.432258 3.307362 2.896690 3.733880 5.735309 4.551157 3.576089 2.216661 6.728876 6.145954 1.102605 7.783658 7.024031 5.817377 8.939368 8.284407 9.170020 5.076885 4.267575 4.253653 3.691382 2.528216 2.478801 1.820577 0.000000 2.897695 4.871763 6.376020 6.048084 7.959764 5.978885 2.836260 2.792331 3.125275 4.293594 2.195703 4.210580 5.656563 3.457538 1.092173 5.318081 3.954068 2.176932 3.459292 2.290705 3.836090 2.497598 3.791638 4.480214 4.420635 5.891786 6.503496 0.000000 8.596268 2.948288 4.391652 4.052663 5.366490 3.347554 3.456744 4.136815 4.924795 5.746666 4.509627 2.132559 5.745612 4.443127 5.867648 1.093123 5.743461 6.881037 6.864301 5.008010 3.687571 5.765890 4.456461 5.803725 6.802065 5.900121 6.618668 6.291992 0.000000 8.101189 3.832740 3.201564 2.402390 4.446970 2.867805 2.840261 2.857469 3.773494 4.307848 4.207103 2.163132 4.467023 4.722123 5.332754 1.096484 6.121488 6.585529 6.948010 3.659070 2.070883 4.744053 3.639578 4.138937 5.395590 4.917052 5.247406 5.439055 1.862627 0.000000 8.205342 3.870085 2.394981 2.788909 3.508882 1.048234 3.202666 3.254920 3.334076 3.889696 4.389524 2.531953 3.576356 4.774311 5.512131 1.827206 6.102172 6.677313 6.957590 4.335850 2.859678 4.294764 2.659348 4.209788 4.914839 3.607130 4.487694 5.691090 2.325183 1.996051 0.000000 4.969851 3.119080 8.662150 8.594822 10.032462 7.269227 4.548993 5.917250 6.401702 7.958982 3.459480 4.579442 8.708119 2.179354 3.955912 5.833148 1.093773 3.425930 2.179708 6.190991 6.656184 6.158146 6.122933 8.389907 8.435771 8.509149 9.795496 5.047799 6.066580 6.729812 6.649559 0.000000 2.918495 5.077448 9.581732 9.482804 11.066667 8.458870 5.328374 6.330167 6.634743 8.113855 3.925541 5.968525 9.147682 3.425913 3.460249 7.344179 2.187149 2.178020 1.092624 6.248331 7.298168 6.011281 6.661396 8.541818 8.291726 8.996094 10.160928 4.349688 7.865234 8.025548 7.999774 2.519407 0.000000 0.5121436 0.1464443 0.1209475 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= 232 232 232 232 232 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 58408 LenC2= 10182 LenP2D= 31507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.59D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 231 231 231 232 232 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2000.12757479598 -2000.18185512417 -0.054280328185 -2000.66721672402 -0.485361599858 -2000.68827200480 -0.021055280773 -2000.81467481833 -0.126402813538 -2000.82034450371 -0.005669685378 -2000.82190697579 -0.001562472080 -2000.82218980889 -0.000282833097 -2000.82221547681 -0.000025667924 -2000.82241111042 -0.000195633608 -2000.82240928683 0.000001823592 -2000.82241203189 -0.000002745066 -2000.82241202515 0.000000006741 -2000.82241209818 -0.000000073022 -2000.82241210135 -0.000000003171 -2000.82241210155 -0.000000000206 -2000.82241210155 0.000000000007 -2000.82241210153 0.000000000021 -2000.82241210 18 1.996046850445e+03 -8.510511379334e+03 2.619066274293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.00989513e-01 -1.31715209e+00 6.23474975e-02 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 17 16 16 8 8 8 7 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 0.009736196 -0.043479001 -0.007261363 0.009516021 0.038510267 0.013996796 0.059579498 -0.066933718 0.067928640 0.068886024 0.045981204 -0.169158807 -0.180142757 0.071067161 0.051535469 0.023896695 -0.004992949 0.056407601 0.000148458 0.000370144 0.003927992 0.002525999 0.011545528 -0.010752081 0.009776257 -0.002061220 0.009586503 -0.001087400 -0.010329483 -0.008682918 -0.004990010 0.002105715 -0.003995232 0.015047889 -0.031262117 -0.004386530 -0.003055658 -0.080127434 0.018648480 -0.008747802 -0.015452781 -0.008134686 -0.005081964 0.005785771 -0.000751722 -0.037821486 0.021809529 -0.005569916 0.009160133 0.002520659 0.005133513 -0.003387470 0.019271591 0.003919134 0.006831972 0.000261288 0.002798275 -0.000212848 0.001638708 0.002876166 0.009681569 -0.010272842 0.006592462 -0.000198340 0.000698518 -0.002581700 -0.001328155 -0.000260963 -0.006050596 0.000428840 0.001108649 0.002807484 -0.003697360 0.004135049 0.001924331 0.001515550 0.011724328 -0.006101978 0.001159112 0.012538583 -0.004691513 -0.002174183 -0.002996417 -0.001980137 0.007537166 0.008644505 0.004493491 -0.000906020 -0.004685706 -0.003575481 0.013556931 0.013768964 -0.010514981 0.001473903 0.001321068 0.001045027 0.002373239 -0.001952598 0.000568277 0.180142757 0.033167073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2000.91705484297 -2000.91710075332 -0.000045910342 -2000.91708396120 0.000016792113 -2000.91710286859 -0.000018907387 -2000.91710405680 -0.000001188214 -2000.91710409252 -0.000000035716 -2000.91710413846 -0.000000045945 -2000.91710414218 -0.000000003719 -2000.91710414300 -0.000000000816 -2000.91710414301 -0.000000000010 -2000.91710414307 -0.000000000056 -2000.91710414 11 1.993981557954e+03 -8.415847051335e+03 2.573268702537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.717099 -88.314174 -88.136317 -18.790670 -18.781107 -18.780304 -14.081483 -10.004703 -9.987305 -9.986866 -9.973735 -9.967735 -9.964259 -9.944024 -9.943663 -9.943463 -9.936667 -9.927473 -9.900296 -9.196098 -7.904640 -7.737826 -7.021941 -7.008056 -7.007768 -5.924374 -5.923693 -5.921297 -5.760449 -5.756048 -5.747410 -0.997643 -0.937860 -0.904753 -0.894789 -0.829237 -0.794698 -0.773514 -0.763707 -0.727550 -0.708581 -0.697862 -0.654853 -0.647410 -0.607711 -0.589771 -0.573543 -0.559588 -0.526981 -0.495210 -0.485136 -0.479543 -0.465795 -0.453894 -0.444308 -0.441087 -0.433184 -0.426802 -0.416148 -0.408927 -0.398891 -0.390824 -0.386333 -0.378374 -0.368801 -0.362337 -0.355825 -0.349320 -0.338423 -0.335555 -0.334067 -0.326028 -0.304737 -0.287588 -0.283403 -0.275260 -0.268985 -0.257951 -0.255458 -0.253044 -0.246876 -0.232935 -0.189295 -0.114429 -0.072381 -0.062409 -0.056005 -0.045249 -0.036664 -0.027847 -0.020459 0.004906 0.014245 0.057981 0.062242 0.062762 0.075907 0.098163 0.098327 0.099886 0.105887 0.112694 0.118391 0.125142 0.133524 0.141171 0.150097 0.156444 0.165063 0.169991 0.183361 0.184150 0.199579 0.202536 0.217507 0.224935 0.229876 0.239680 0.245375 0.259600 0.266824 0.271565 0.276870 0.287281 0.299689 0.312770 0.314326 0.320956 0.323311 0.328815 0.332665 0.347662 0.350509 0.358145 0.361973 0.366220 0.369209 0.380481 0.382224 0.392155 0.404014 0.413822 0.421084 0.426011 0.436142 0.441016 0.459790 0.463750 0.480533 0.487186 0.497556 0.518799 0.527921 0.541993 0.550538 0.563579 0.582041 0.589701 0.603745 0.610187 0.621702 0.628544 0.640632 0.655584 0.666432 0.673638 0.675675 0.698349 0.711879 0.713725 0.745880 0.753157 0.771797 0.776724 0.791850 0.801637 0.827256 0.850021 0.876257 0.880597 0.893832 0.918729 0.940079 0.942333 0.952800 0.963811 0.982154 0.989286 1.016112 1.027650 1.047955 1.074767 1.077581 1.092857 1.118206 1.127826 1.144394 1.151217 1.183855 1.206804 1.233437 1.258284 1.282825 1.288952 1.304945 1.353519 1.405416 1.422744 1.465080 1.541085 1.629029 5.038408 5.053885 5.075807 5.095281 5.098192 5.204948 5.861456 5.895358 5.898436 7.227421 7.496036 8.811027 22.260211 22.398491 22.462010 22.499421 22.526872 22.555240 22.608369 22.633434 22.638033 22.662344 22.677674 22.753872 31.512416 41.391392 41.414148 41.477125 191.440053 191.771173 217.714536 137.016877 121.098485 121.095740 29.117833 29.119015 29.118407 22.045235 15.957509 15.954401 15.956454 15.955196 15.953058 15.957740 15.955178 15.957968 15.953668 15.955119 15.957589 15.954235 21.398135 18.407827 18.392191 20.479023 20.497660 20.497601 17.470396 17.475413 17.478317 17.453435 17.459062 17.472541 2.580157 1.830004 2.767461 2.863793 1.837078 2.036172 1.804077 1.855986 1.677830 1.883309 1.805658 2.153523 1.884780 2.105373 1.641941 1.551904 1.579792 1.709547 1.414257 1.770629 1.359119 1.341885 1.557226 1.375194 1.584457 1.445579 1.558334 1.713645 1.582892 1.548246 1.633166 1.304569 1.489290 1.378754 1.819302 1.607264 1.436294 1.630956 1.267295 1.689352 1.413514 1.601955 1.544798 2.400026 2.229515 2.294765 2.171845 1.961032 2.021330 2.375152 1.682903 1.656544 3.383502 1.544833 1.787480 2.748373 2.047603 1.847987 2.647651 2.753088 2.683052 2.507660 1.311493 1.443432 1.491984 1.585096 1.440406 1.312104 1.215923 1.562125 1.564366 1.358095 1.252272 1.464428 1.352052 1.332209 1.886113 1.619422 1.322953 1.371584 1.456331 1.413273 1.339967 1.522710 1.381927 1.322540 1.512826 1.395700 1.544175 1.437021 1.290639 1.558095 1.685882 1.458181 1.700718 1.581045 1.552101 1.616510 1.791036 1.929447 1.520665 2.091899 1.930455 1.723585 2.029186 2.102234 2.318004 2.206899 2.293324 2.110567 2.352559 2.134447 1.701416 2.104727 2.312063 2.440858 2.102501 2.435145 1.825470 2.457977 2.655904 2.156252 2.449883 2.426493 2.451966 2.289653 3.174190 2.500810 2.784923 2.279688 2.570621 2.528558 2.609220 2.787770 2.728687 2.542576 2.640045 2.482956 2.672360 2.694660 2.621873 2.930990 2.703490 2.846606 2.525327 2.693687 2.768411 2.775022 2.862736 3.031750 2.946335 3.005684 2.869823 3.023206 2.858503 3.043896 3.143231 2.965893 2.973514 2.897452 2.745831 2.917629 3.020340 2.856261 3.023548 2.752183 2.698823 3.121333 2.819254 3.077171 2.898176 2.883464 3.291935 2.906606 3.350795 3.241592 3.921238 4.442152 3.979849 4.928624 13.807213 13.859843 13.841934 13.882369 13.889512 13.872628 16.518686 16.522572 16.572515 29.652565 29.837967 34.867144 57.406401 57.397656 57.415308 57.405821 57.404884 57.407782 57.390674 57.390628 57.381779 57.398912 57.397875 57.385102 80.071385 105.857011 105.855159 105.848706 495.205576 495.381622 561.941403 1.993981557954D+03 PT6836.400S Wed Oct 4 21:37:18 2017 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 Cl S S O O O N 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 -0.022897 0.262460 1.253098 -0.590344 -0.519419 -0.631798 -0.255237 -0.481094 -0.429538 -0.383867 0.665000 0.184724 -0.688405 -0.471491 -0.312515 -0.814376 -0.253511 -0.154530 -0.258046 0.231242 0.293361 0.253038 0.269001 0.247922 0.231723 0.313109 0.309629 0.271828 0.254053 0.300557 0.416244 0.250708 0.259370 0.00000 -18.78030 -14.08148 -10.00470 -9.98730 -9.98687 -9.97373 -9.96773 -9.96426 -9.94402 -9.94366 -9.94346 -9.93667 -9.92747 -9.90030 -9.19610 -7.90464 -7.73783 -7.02194 -7.00806 -7.00777 -5.92437 -5.92369 -5.92130 -5.76045 -5.75605 -5.74741 -0.99764 -0.93786 -0.90475 -0.89479 -0.82924 -0.79470 -0.77351 -0.76371 -0.72755 -0.70858 -0.69786 -0.65485 -0.64741 -0.60771 -0.58977 -0.57354 -0.55959 -0.52698 -0.49521 -0.48514 -0.47954 -0.46579 -0.45389 -0.44431 -0.44109 -0.43318 -0.42680 -0.41615 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-0.11391 -0.02259 -0.12731 -0.03512 0.03843 0.02585 0.05445 0.01437 0.06650 -0.02983 0.00055 0.00145 -0.00167 0.00010 -0.04148 -0.05362 1 Cl 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Cl 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22402 0.97468 1.01017 1.08860 0.93019 1.80207 1.78359 1.80184 0.22739 0.22885 0.22779 0.91435 0.67891 0.90731 0.94746 0.60244 0.96127 0.74108 1.22728 0.97884 1.00586 1.09264 0.88437 1.79251 1.79593 1.80648 0.21131 0.21085 0.20930 0.62957 0.67291 0.80629 0.40288 0.49428 0.78934 0.74110 1.22730 0.97825 1.00539 1.16783 0.52987 1.79553 1.79841 1.79532 0.20919 0.20948 0.20882 0.67855 0.71198 0.68176 0.36940 0.49357 0.33126 1.13284 0.85895 0.97543 1.02140 1.19074 1.22932 0.84627 0.48833 0.51809 0.30413 1.13289 0.85885 0.98440 1.01809 0.89555 1.19324 1.16614 0.31982 0.48023 0.45835 1.13263 0.85916 0.95974 0.96818 1.01563 1.24389 1.08163 0.34064 0.51216 0.46666 1.15913 0.83106 0.81599 0.74363 0.98591 0.96187 1.14677 0.14784 0.07257 0.36265 1.17431 0.81418 0.73229 0.68389 0.82594 0.91213 0.89977 0.12970 0.18756 0.12848 1.17428 0.81424 0.72214 0.64571 0.85302 0.91712 0.89378 0.06890 0.17172 0.12861 1.17426 0.81428 0.72259 0.63363 0.84998 0.90254 0.91475 0.02863 0.18112 0.14941 1.17433 0.81401 0.76623 0.23856 0.83146 0.92344 0.84304 -0.04386 -0.30941 0.08087 1.17453 0.81410 0.77083 0.40443 0.87968 0.84210 0.80360 -0.02215 0.00496 0.17207 1.17444 0.81402 0.73505 0.75831 0.94809 0.71149 0.94900 0.20788 0.09552 0.22316 1.17432 0.81393 0.73476 0.70747 0.92971 0.82368 0.85737 0.13591 0.02563 0.23813 1.17427 0.81407 0.74324 0.53116 0.90522 0.90010 0.84625 0.05208 0.09553 0.23490 1.17418 0.81425 0.71732 0.68009 0.89763 0.91186 0.88768 0.18980 0.26580 0.30444 1.17436 0.81410 0.75119 0.54304 0.89787 0.90749 0.81488 0.09086 0.06308 0.20933 1.17449 0.81395 0.74699 0.67083 0.92204 0.76041 0.85113 0.01193 -0.03090 0.19149 1.17436 0.81413 0.75104 0.53267 0.91696 0.88993 0.81542 0.15072 0.03261 0.17934 0.51435 0.24857 0.50747 0.20587 0.51623 0.24170 0.50752 0.23701 0.50781 0.23898 0.50800 0.25621 0.50395 0.19413 0.50533 0.19911 0.51120 0.21698 0.50587 0.24604 0.49885 0.17749 0.43912 0.16115 0.51226 0.23587 0.51023 0.22719 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 Cl S S O O O N 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 -0.054746 0.248282 1.066982 -0.565493 -0.507563 -0.580321 -0.227417 -0.488248 -0.389512 -0.371210 0.681342 0.155839 -0.616963 -0.440911 -0.296824 -0.843044 -0.266192 -0.112346 -0.257178 0.237086 0.286657 0.242063 0.255472 0.253214 0.235799 0.301926 0.295560 0.271818 0.248090 0.323654 0.399732 0.251871 0.262581 0.00000 1.25347636e+00 -1.59641176e+00 -6.90260994e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1860 -4.0577 -0.1754 5.1620 -148.9226 -143.0152 -140.9623 28.0777 7.0604 -0.4905 -4.6225 1.2848 3.3378 28.0777 7.0604 -0.4905 49.3116 -157.6527 -16.2004 -24.5299 -137.2967 21.0859 -23.1088 -73.9410 -4.4871 12.0298 -7838.3563 -3008.4120 -542.0264 1436.4681 308.9019 974.5747 -160.6562 34.0285 -174.4191 -2021.4101 -1413.1319 -636.5802 -100.5407 51.3615 341.8395 0 -2000.9171041 4.865E-9 6.384E-5 -3.4367452,0.9552006,2.4815446,20.8751087,5.2492309,-0.3646477 C01 [X(C12H14Cl1N1O3S2)] 1.2534764 -1.5964118 -0.0690261 @ -0.000013245 0.000088094 0.000029855 0.000016688 -0.000083104 -0.000041087 -0.000186246 0.000164863 -0.000041800 0.000048173 -0.000054237 0.000025867 0.000056052 -0.000033799 0.000009505 0.000195258 0.000065947 -0.000129277 -0.000044918 0.000000763 0.000018104 0.000051595 0.000057600 -0.000032329 -0.000026427 -0.000078334 0.000025016 0.000038097 -0.000100800 0.000079161 -0.000028184 -0.000069236 -0.000084208 0.000077062 0.000030774 -0.000006856 0.000097657 0.000016711 0.000021491 -0.000053498 0.000183628 0.000033200 -0.000015668 0.000100817 0.000038868 -0.000019609 -0.000142047 0.000070577 0.000028462 -0.000045961 -0.000008243 0.000066589 -0.000191617 -0.000037043 -0.000045645 0.000094113 0.000018047 0.000007454 -0.000017848 0.000004568 0.000019819 0.000008434 0.000006644 0.000008937 0.000004843 0.000011166 0.000026500 -0.000023853 -0.000008400 0.000004517 0.000002958 -0.000009915 -0.000016172 0.000023860 -0.000025862 -0.000098483 -0.000014270 0.000004963 0.000001572 -0.000047806 0.000012507 -0.000005466 -0.000012285 0.000013721 -0.000033926 0.000036695 -0.000032181 -0.000041675 0.000057124 -0.000038689 -0.000141564 -0.000052033 0.000074847 0.000007681 0.000017527 -0.000005508 0.000018614 0.000012476 0.000003293 305.7162999999998 AuxInfo=1/0/N:16,9,10,19,17,8,13,15,12,18,11,14,1,7,6,4,5,2,3/E:(16,17)/CRV:1.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:33ClSSO1O1ONCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s8;s9;s7;s2s7;s3s10;s2s11;s11;s12;s14;s1s15;s17s18;s8;s8;s9;s9;s10;s10;s13;s13;s15;s16;s16;s6;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000104397 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H14ClNO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.7162999999998 0 1 AuxInfo=1/0/N:16,9,10,19,17,8,13,15,12,18,11,14,1,7,6,4,5,2,3/E:(16,17)/CRV:1.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:33ClSSO1O1ONCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s8;s9;s7;s2s7;s3s10;s2s11;s11;s12;s14;s1s15;s17s18;s8;s8;s9;s9;s10;s10;s13;s13;s15;s16;s16;s6;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-847.inp" -scrdir="/scratch/" chk=000104397-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 000104397 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 35 32 32 16 16 16 14 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 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 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 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| 0.000495 0.000125 0.027070 0.008396 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.162564e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1847.6797011840 242 548 242 83 83 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 33 33 33 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 0 305.7162999999998 AuxInfo=1/0/N:16,9,10,19,17,8,13,15,12,18,11,14,1,7,6,4,5,2,3/E:(16,17)/CRV:1.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:33ClSSO1O1ONCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s8;s9;s7;s2s7;s3s10;s2s11;s11;s12;s14;s1s15;s17s18;s8;s8;s9;s9;s10;s10;s13;s13;s15;s16;s16;s6;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.403362 0.000000 9.115225 6.091699 0.000000 8.919362 5.935135 1.634614 0.000000 10.660402 7.372883 1.611556 2.804129 0.000000 8.483533 4.699862 1.828672 2.829119 2.809903 0.000000 5.299323 2.665927 4.586044 4.205571 6.140845 3.824318 0.000000 5.638114 4.092787 3.787469 3.303034 5.398977 3.606703 1.481225 0.000000 5.762159 4.817578 3.407258 3.568430 4.923692 3.232099 2.517050 1.556538 0.000000 6.930929 6.212266 2.877731 3.131774 4.207640 3.506004 3.877894 2.591186 1.558669 0.000000 4.087512 2.679624 5.839373 5.575317 7.385969 4.935492 1.410839 2.526829 3.216669 4.719838 0.000000 6.470467 1.840220 4.479435 4.143415 5.875524 3.416109 1.406167 2.522637 3.436350 4.652098 2.385885 0.000000 8.237291 6.674042 1.946128 2.918031 2.910053 2.854233 4.730773 3.653163 2.603765 1.529811 5.705017 5.135098 0.000000 4.598129 1.820319 6.633867 6.464953 8.083813 5.420471 2.369640 3.758319 4.384145 5.919454 1.421760 2.590607 6.713211 0.000000 2.778701 4.032613 6.594934 6.329962 8.170705 5.904887 2.520646 3.040497 3.474381 4.865033 1.412615 3.736168 6.077484 2.454642 0.000000 7.767832 2.827160 3.767840 3.337204 4.990077 2.859998 2.505456 3.048683 3.896456 4.745554 3.714165 1.379704 4.911862 3.946436 4.999537 0.000000 4.109606 2.896477 7.946987 7.833582 9.387039 6.687111 3.685794 4.974386 5.463246 7.016474 2.464531 3.985409 7.869441 1.401990 2.862142 5.326621 0.000000 1.823565 4.582047 7.905591 7.713170 9.454818 7.070779 3.755397 4.439312 4.751479 6.147742 2.412174 4.780835 7.329617 2.774566 1.408481 6.124871 2.432278 0.000000 2.790191 4.174865 8.523962 8.394185 10.023369 7.435895 4.236001 5.256425 5.621308 7.119607 2.833060 4.914576 8.149088 2.429274 2.477580 6.293732 1.417916 1.408403 0.000000 5.164481 4.748667 4.645442 3.956023 6.241778 4.680586 2.112924 1.105963 2.209344 2.996555 2.752886 3.326862 4.311904 4.115208 2.828363 3.936193 5.176961 4.211386 5.219477 0.000000 6.696294 4.413085 3.150847 2.329312 4.725373 3.277411 2.110318 1.101448 2.187686 2.693949 3.405989 2.619659 3.474359 4.477560 4.078693 2.619182 5.788305 5.470855 6.212281 1.772581 0.000000 4.877817 5.132926 4.453618 4.648350 5.913608 4.181191 2.901689 2.190950 1.104631 2.197245 3.108028 4.033950 3.364787 4.315512 2.947417 4.750506 5.167592 4.082101 5.073030 2.461013 3.083658 0.000000 6.215018 4.377207 3.142085 3.675460 4.557563 2.456112 2.608635 2.171041 1.105021 2.191003 3.318724 3.153677 2.600859 4.198913 3.860412 3.549618 5.301176 5.021864 5.658150 3.083121 2.638820 1.773979 0.000000 7.245019 6.515328 3.024807 2.727662 4.351584 3.991744 4.043155 2.595406 2.210441 1.106803 5.004520 4.816387 2.161734 6.271721 5.145156 4.784988 7.422976 6.494966 7.524007 2.756256 2.410591 2.887456 2.999872 0.000000 6.804287 7.013787 3.829921 4.171682 4.982123 4.451947 4.644093 3.384321 2.198610 1.108087 5.254572 5.566619 2.114729 6.499118 5.123709 5.791349 7.456898 6.292677 7.369423 3.555222 3.673706 2.316933 2.872569 1.769277 0.000000 8.267237 6.610928 2.431017 3.724293 3.153008 2.720847 4.956999 4.120314 2.852325 2.226722 5.791660 5.282097 1.101222 6.658496 6.190414 5.149336 7.735294 7.330172 8.042937 4.885468 4.113860 3.453001 2.484013 3.115432 2.591720 0.000000 9.075722 7.737889 2.432258 3.307362 2.896690 3.733880 5.735309 4.551157 3.576088 2.216661 6.728876 6.145954 1.102604 7.783657 7.024031 5.817377 8.939367 8.284407 9.170019 5.076885 4.267575 4.253653 3.691382 2.528215 2.478801 1.820577 0.000000 2.897695 4.871762 6.376019 6.048084 7.959763 5.978884 2.836260 2.792330 3.125274 4.293594 2.195702 4.210580 5.656562 3.457538 1.092173 5.318081 3.954068 2.176933 3.459292 2.290705 3.836089 2.497598 3.791637 4.480214 4.420634 5.891785 6.503495 0.000000 8.596267 2.948288 4.391652 4.052663 5.366490 3.347553 3.456744 4.136815 4.924795 5.746666 4.509627 2.132559 5.745612 4.443127 5.867648 1.093123 5.743461 6.881037 6.864300 5.008011 3.687571 5.765890 4.456460 5.803725 6.802064 5.900120 6.618667 6.291992 0.000000 8.101189 3.832740 3.201565 2.402391 4.446970 2.867804 2.840261 2.857469 3.773494 4.307848 4.207104 2.163132 4.467024 4.722123 5.332755 1.096483 6.121489 6.585529 6.948010 3.659071 2.070884 4.744054 3.639578 4.138938 5.395590 4.917053 5.247406 5.439055 1.862627 0.000000 8.205341 3.870085 2.394981 2.788910 3.508881 1.048234 3.202666 3.254920 3.334076 3.889696 4.389524 2.531954 3.576356 4.774311 5.512131 1.827206 6.102172 6.677313 6.957590 4.335850 2.859679 4.294765 2.659348 4.209789 4.914839 3.607131 4.487694 5.691090 2.325182 1.996051 0.000000 4.969851 3.119080 8.662150 8.594822 10.032462 7.269226 4.548993 5.917249 6.401703 7.958982 3.459480 4.579442 8.708120 2.179354 3.955912 5.833148 1.093774 3.425930 2.179708 6.190991 6.656184 6.158146 6.122933 8.389908 8.435772 8.509149 9.795496 5.047799 6.066580 6.729813 6.649559 0.000000 2.918495 5.077448 9.581733 9.482804 11.066667 8.458870 5.328375 6.330167 6.634744 8.113855 3.925541 5.968525 9.147683 3.425913 3.460249 7.344179 2.187148 2.178020 1.092624 6.248332 7.298169 6.011281 6.661396 8.541819 8.291726 8.996094 10.160928 4.349688 7.865234 8.025548 7.999774 2.519407 0.000000 C12H14ClNO3S2 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 0 305.7162999999998 AuxInfo=1/0/N:16,9,10,19,17,8,13,15,12,18,11,14,1,7,6,4,5,2,3/E:(16,17)/CRV:1.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:33ClSSO1O1ONCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;;s7;s8;s9;s7;s2s7;s3s10;s2s11;s11;s12;s14;s1s15;s17s18;s8;s8;s9;s9;s10;s10;s13;s13;s15;s16;s16;s6;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5121436 0.1464443 0.1209475 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 58408 LenC2= 10182 LenP2D= 31507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.59D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 225 227 227 228 228 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2000.19162798269 -1999.95575896056 0.235869022133 -2000.26819269350 -0.312433732938 -1998.85565515954 1.412537533963 -2000.65926284563 -1.803607686092 -2000.62747828032 0.031784565309 -2000.80916648304 -0.181688202721 -2000.91056360336 -0.101397120320 -2000.91577248450 -0.005208881141 -2000.91692142267 -0.001148938173 -2000.91715688782 -0.000235465143 -2000.91717318283 -0.000016295015 -2000.91717659015 -0.000003407324 -2000.91720476115 -0.000028170997 -2000.91720490488 -0.000000143730 -2000.91720427297 0.000000631909 -2000.91720524340 -0.000000970428 -2000.91720533530 -0.000000091903 -2000.91720533917 -0.000000003871 -2000.91720534022 -0.000000001049 -2000.91720534031 -0.000000000090 -2000.91720534030 0.000000000016 -2000.91720534 22 1.993981306260e+03 -8.415847032495e+03 2.573268819711e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467208. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 8.46D+02 1.85D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.64D+02 3.77D+00. 99 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.32D+00 1.79D-01. 99 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 8.70D-04 4.42D-03. 82 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 2.11D-07 4.21D-05. 13 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.99D-11 3.14D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 2.74D-15 6.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 494 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.005 19.603 210.190 14.132 -5.448 119.425 606.369 62.413 423.355 38.834 -31.522 272.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2803.700S Wed Oct 4 21:49:02 2017 -100.71710 -88.31418 -88.13632 -18.79067 -18.78111 -18.78031 -14.08148 -10.00469 -9.98730 -9.98686 -9.97375 -9.96772 -9.96426 -9.94401 -9.94368 -9.94345 -9.93666 -9.92749 -9.90029 -9.19609 -7.90465 -7.73783 -7.02194 -7.00805 -7.00777 -5.92438 -5.92370 -5.92131 -5.76045 -5.75605 -5.74741 -0.99765 -0.93786 -0.90475 -0.89479 -0.82923 -0.79470 -0.77352 -0.76371 -0.72755 -0.70858 -0.69786 -0.65485 -0.64741 -0.60771 -0.58977 -0.57354 -0.55959 -0.52698 -0.49521 -0.48514 -0.47954 -0.46581 -0.45389 -0.44431 -0.44109 -0.43318 -0.42680 -0.41615 -0.40893 -0.39889 -0.39082 -0.38634 -0.37837 -0.36880 -0.36234 -0.35582 -0.34932 -0.33842 -0.33555 -0.33406 -0.32603 -0.30473 -0.28759 -0.28341 -0.27526 -0.26899 -0.25795 -0.25546 -0.25305 -0.24688 -0.23293 -0.18929 -0.11443 -0.07238 -0.06240 -0.05601 -0.04524 -0.03665 -0.02784 -0.02047 0.00485 0.01425 0.05798 0.06224 0.06275 0.07590 0.09816 0.09832 0.09988 0.10590 0.11270 0.11839 0.12515 0.13353 0.14117 0.15010 0.15645 0.16507 0.17001 0.18337 0.18416 0.19960 0.20255 0.21752 0.22495 0.22992 0.23967 0.24537 0.25961 0.26685 0.27159 0.27688 0.28733 0.29973 0.31278 0.31435 0.32101 0.32334 0.32883 0.33266 0.34768 0.35047 0.35816 0.36199 0.36621 0.36921 0.38051 0.38227 0.39216 0.40397 0.41381 0.42109 0.42599 0.43615 0.44103 0.45977 0.46372 0.48052 0.48715 0.49754 0.51877 0.52792 0.54198 0.55053 0.56352 0.58201 0.58969 0.60377 0.61019 0.62169 0.62853 0.64063 0.65556 0.66640 0.67363 0.67567 0.69833 0.71188 0.71372 0.74586 0.75314 0.77178 0.77672 0.79183 0.80161 0.82727 0.85002 0.87629 0.88059 0.89383 0.91872 0.94010 0.94231 0.95278 0.96381 0.98213 0.98927 1.01613 1.02770 1.04796 1.07475 1.07760 1.09286 1.11821 1.12786 1.14440 1.15127 1.18390 1.20681 1.23346 1.25830 1.28284 1.28895 1.30495 1.35352 1.40540 1.42275 1.46509 1.54106 1.62897 5.03838 5.05386 5.07578 5.09530 5.09819 5.20494 5.86143 5.89537 5.89844 7.22742 7.49603 8.81105 22.26022 22.39850 22.46200 22.49943 22.52687 22.55525 22.60836 22.63344 22.63803 22.66235 22.67768 22.75388 31.51242 41.39139 41.41415 41.47712 191.44004 191.77117 217.71454 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 Cl S S O O O N 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 -0.054706 0.248093 1.066470 -0.565310 -0.507525 -0.580218 -0.227564 -0.488228 -0.389527 -0.371610 0.681341 0.156099 -0.616706 -0.440842 -0.296736 -0.842991 -0.266185 -0.112438 -0.257162 0.237099 0.286676 0.242098 0.255512 0.253338 0.235845 0.301926 0.295578 0.271781 0.248073 0.323628 0.399738 0.251879 0.262575 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 Cl S S O O O N C C C C C C C C C C C C -0.054706 0.248093 1.066470 -0.565310 -0.507525 -0.180480 -0.227564 0.035547 0.108082 0.117573 0.681341 0.156099 -0.019203 -0.440842 -0.024955 -0.271290 -0.014306 -0.112438 0.005413 0.00000 -1.72311120e+00 -1.06358455e+00 -1.53882854e-01 3.16005262e+02 1.96027603e+01 2.10189614e+02 1.41316804e+01 -5.44772718e+00 1.19425379e+02 -1.7849 -0.0006 0.0015 0.0021 7.4676 9.2813 38.3814 55.9573 57.9534 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.2355 55.8411 57.8038 71.1910 99.9851 110.7314 140.2196 147.8696 167.4701 183.0003 192.0061 212.7791 243.9937 279.4541 289.6181 300.9011 311.4254 312.5147 333.8280 335.6216 357.8061 382.8703 432.5982 449.0595 456.1754 473.6511 514.7544 540.5640 556.4569 572.8807 582.8648 610.0558 631.6669 668.9371 702.0686 711.2388 751.1501 797.7763 799.1542 808.1144 815.9193 839.2365 840.4553 856.1988 871.3773 931.8508 949.1603 961.1678 984.5589 1022.3862 1028.9996 1069.8263 1075.3119 1092.4977 1100.2658 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