Gaussian 09 GINC-KIMIK2077 CBGUSER 000233014 EM64L-G09RevD.01 15-Dec-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 369.7368999999997 0 1 AuxInfo=1/0/N:12,18,19,20,21,13,14,16,17,24,25,22,23,26,15,8,9,10,11,7,1,6,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42ClSOO1O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s6;s7;s7;s3s8;s3s9;s6;s8;s9;s2;s10;s11;s13;s14;s16s18;s17s19;s15;s15;s22;s23;s1s24s25;s7;s12;s12;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15863.inp" -scrdir="/scratch/" chk=000233014.chk nprocshared=4 mem=3GB #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 000233014 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 2 3 3 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 4 5 6 15 10 11 7 12 8 9 27 10 13 11 14 16 17 28 29 30 18 31 19 32 22 23 20 33 21 34 20 35 21 36 37 38 24 39 25 40 26 41 26 42 1.7262 1.4536 1.4455 1.7322 1.7354 1.388 1.397 1.4925 1.4853 1.5135 1.5151 1.1312 1.402 1.4047 1.4013 1.4042 1.4058 1.4042 1.1028 1.1092 1.1057 1.3948 1.0917 1.3945 1.0934 1.3989 1.3982 1.3919 1.0878 1.3921 1.0876 1.4034 1.0881 1.4035 1.088 1.0905 1.0901 1.3982 1.0988 1.3981 1.0952 1.3966 1.0897 1.3974 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 4 4 4 5 5 6 10 2 2 7 6 6 6 8 8 9 7 7 10 7 7 11 3 3 8 3 3 9 6 6 6 28 28 29 8 8 18 9 9 19 2 2 22 10 10 20 11 11 21 13 13 20 14 14 21 16 16 18 17 17 19 15 15 24 15 15 25 22 22 26 23 23 26 1 1 24 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 5 6 15 6 15 15 11 7 12 12 8 9 27 9 27 27 10 13 13 11 14 14 8 16 16 9 17 17 28 29 30 29 30 30 18 31 31 19 32 32 22 23 23 20 33 33 21 34 34 20 35 35 21 36 36 18 37 37 19 38 38 24 39 39 25 40 40 26 41 41 26 42 42 24 25 25 119.6041 104.9823 108.7332 110.8617 108.3273 103.0748 117.5879 120.3785 115.2791 113.7678 108.6816 113.9924 107.2207 111.613 107.4582 107.5812 121.6775 120.7035 117.6026 121.5651 121.3632 117.0712 123.7697 113.5414 122.6876 123.6388 113.0835 123.2592 109.4895 110.4634 113.3947 107.3397 108.5033 107.4462 120.7322 119.0846 120.1794 120.9755 119.281 119.7387 119.5174 119.9147 120.5603 118.2059 119.7192 122.0734 117.9879 119.9098 122.0979 120.3259 119.9743 119.6998 120.3599 119.9546 119.6824 120.4403 119.7715 119.788 120.3408 119.7952 119.864 120.1118 120.1488 119.7394 120.1143 120.3492 119.5349 118.4017 120.6913 120.9069 118.4028 120.8017 120.7949 118.8263 118.7704 122.4033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 4 4 5 5 15 15 4 4 5 5 6 6 11 11 10 10 2 2 2 12 12 12 2 2 2 7 7 7 6 6 9 9 27 27 6 6 8 8 27 27 7 7 13 13 7 7 10 10 7 7 14 14 7 7 11 11 3 3 8 8 3 3 9 9 8 8 31 31 9 9 32 32 2 2 23 23 2 2 22 22 10 10 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 15 15 40 40 22 22 41 41 23 23 42 42 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 6 6 6 6 6 6 15 15 15 15 15 15 10 10 11 11 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 7 12 7 12 7 12 22 23 22 23 22 23 8 16 9 17 8 9 27 8 9 27 28 29 30 28 29 30 10 13 10 13 10 13 11 14 11 14 11 14 3 16 3 16 18 31 18 31 3 17 3 17 19 32 19 32 20 33 20 33 21 34 21 34 20 35 20 35 21 36 21 36 24 39 24 39 25 40 25 40 18 37 18 37 19 38 19 38 16 37 16 37 17 38 17 38 26 41 26 41 26 42 26 42 1 25 1 25 1 24 1 24 159.0944 16.5826 28.6089 -113.9028 -87.1107 130.3775 -140.7923 38.2037 -9.3514 169.6446 108.1685 -72.8356 -2.5523 177.0487 1.4619 -177.0178 66.8436 -58.3318 -177.2846 -150.1207 84.7039 -34.2489 -150.2751 -32.2726 88.3983 64.7334 -177.2642 -56.5933 -123.5108 57.9989 3.0483 -175.442 120.7708 -57.7195 119.5495 -60.7277 -4.0543 175.6685 -121.7028 58.02 0.1189 -179.4465 178.6541 -0.9112 179.2668 -1.4372 0.7165 -179.9875 2.0292 -179.6434 -177.7049 0.6225 179.8396 0.6391 -0.4257 -179.6263 -179.0703 0.4975 0.5356 -179.8966 178.3432 -2.4054 -0.1431 179.1083 -0.1731 179.7612 -179.4614 0.4729 -0.2324 -179.5837 178.9646 -0.3868 179.6405 -0.3432 0.6512 -179.3325 -179.787 -0.2563 -0.8017 178.729 0.048 179.8903 -179.5089 0.3333 -0.544 179.4173 -179.7781 0.1833 -0.2225 179.9353 179.843 0.0007 0.7351 -179.2262 -179.9118 0.1269 0.0153 179.8795 179.9991 -0.1368 0.2789 179.9973 -179.2556 0.4628 179.4508 -0.5473 -0.4131 179.5888 -179.5976 0.4006 0.684 -179.3178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 252 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 42 42 42 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= 19306 NPrTT= 97612 LenC2= 16927 LenP2D= 52982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.99D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00473 0.00789 0.01031 0.01330 0.01448 0.01610 0.01756 0.01777 0.01940 0.01980 0.02041 0.02068 0.02077 0.02082 0.02091 0.02099 0.02108 0.02110 0.02114 0.02116 0.02117 0.02119 0.02120 0.02124 0.02128 0.02129 0.02133 0.02142 0.02146 0.02154 0.02280 0.02990 0.05179 0.06694 0.06870 0.07096 0.07735 0.08629 0.10967 0.12113 0.12881 0.15540 0.15898 0.15954 0.15993 0.15996 0.15998 0.15998 0.15999 0.16001 0.16003 0.16005 0.16008 0.16033 0.16132 0.16239 0.18137 0.19422 0.19740 0.21332 0.21987 0.21999 0.22007 0.22538 0.22748 0.22954 0.23243 0.24471 0.24513 0.24687 0.24991 0.25109 0.25256 0.26548 0.28413 0.29669 0.30652 0.32059 0.32621 0.32770 0.33021 0.33463 0.33828 0.34221 0.34283 0.34610 0.34759 0.34799 0.34814 0.34864 0.35001 0.35043 0.35059 0.35076 0.35460 0.36995 0.39340 0.41222 0.41518 0.41947 0.41987 0.42198 0.43946 0.44288 0.44805 0.44905 0.45335 0.45407 0.45789 0.45923 0.46008 0.46108 0.46401 0.46516 0.46864 0.47277 0.48417 0.57142 0.95986 RFO step: Lambda=-4.04101370D-07. 1 2 3 0.00178610 0.00000164 0.00000000 0.00000092 0.00000037 0.00000037 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 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3.43853 3.08747 3.07800 3.68061 3.56564 2.65035 2.66131 2.88725 2.81585 2.87456 2.88454 2.10129 2.67743 2.67628 2.67973 2.68151 2.67089 2.66365 2.09074 2.07999 2.09088 2.66293 2.07108 2.66458 2.07034 2.65104 2.65353 2.66113 2.06723 2.66029 2.06698 2.68067 2.06851 2.67633 2.06864 2.07010 2.06941 2.66970 2.06772 2.66980 2.06790 2.66399 2.06571 2.66561 2.06604 2.11828 1.84983 1.85275 1.95447 1.87066 1.78781 2.06535 1.99379 1.88257 2.02154 1.91555 2.05629 1.73967 1.94852 1.89243 1.89467 2.11489 2.10849 2.05981 2.10996 2.12683 2.04630 2.14396 2.01805 2.12108 2.14092 2.01107 2.13019 1.85967 1.90363 2.00621 1.89719 1.90931 1.88558 2.11736 2.06525 2.10028 2.12089 2.08026 2.08195 2.06700 2.05565 2.15924 2.08362 2.07198 2.12749 2.08369 2.07251 2.12691 2.08686 2.09690 2.09941 2.08883 2.09495 2.09940 2.09739 2.08799 2.09775 2.09385 2.08964 2.09948 2.05997 2.10942 2.11369 2.06204 2.10450 2.11619 2.07497 2.10246 2.10576 2.07201 2.10628 2.10487 2.07301 2.07215 2.13799 2.47201 0.19754 0.12638 -2.14810 -1.87259 2.13612 -2.67553 0.41336 -0.38814 2.70075 1.67126 -1.52303 -0.15937 2.96766 0.12176 -2.97259 1.12438 -1.13123 3.10882 -2.95497 1.07260 -0.97053 -3.00851 -0.96350 1.15663 1.01571 3.06073 -1.10233 -2.06608 1.07546 0.24691 -2.89473 2.33334 -0.80831 1.95865 -1.19785 -0.28146 2.84523 -2.36656 0.76013 -0.03880 3.11820 3.10285 -0.02334 -3.13152 -0.01581 0.01002 3.12573 0.11192 -3.08009 -3.01543 0.07574 3.09083 -0.06436 -0.06514 3.06285 -3.10757 0.01897 0.01967 -3.13697 3.06220 -0.06722 -0.03247 3.12130 0.00668 -3.14051 -3.10852 0.02747 0.01207 -3.13341 -3.11591 0.02179 3.09870 -0.02720 0.01316 -3.11273 -3.10238 0.00723 -0.01650 3.09310 -0.00226 3.12853 -3.12831 0.00249 -0.02381 3.13990 3.10522 -0.01426 -0.01066 -3.14139 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-0.00023 -0.00035 -0.00027 -0.00025 -0.00017 -0.00002 -0.00010 0.00029 0.00021 0.00029 0.00012 0.00012 -0.00237 -0.00009 0.00008 0.00002 0.00088 0.00016 -0.00017 -0.00016 -0.00016 0.00001 -0.00001 0.00002 0.00000 -0.00006 -0.00001 -0.00006 0.00000 -0.00002 -0.00001 0.00001 -0.00005 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00008 0.00001 0.00001 0.00001 -0.00007 -0.00001 0.00000 -0.00002 -0.00044 0.00001 0.00037 0.00076 0.00017 -0.00101 0.00000 0.00024 0.00075 -0.00007 -0.00040 -0.00040 0.00005 0.00017 0.00025 0.00040 0.00009 -0.00006 -0.00003 0.00001 -0.00001 -0.00001 -0.00005 0.00001 0.00004 0.00009 -0.00006 0.00000 -0.00013 0.00000 -0.00008 0.00012 0.00000 0.00009 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00028 -0.00025 -0.00001 -0.00002 0.00004 -0.00002 0.00002 0.00003 -0.00005 -0.00001 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00006 -0.00001 -0.00003 0.00004 0.00003 0.00010 -0.00014 0.00002 -0.00002 0.00000 -0.00008 0.00001 0.00007 -0.00006 0.00003 0.00002 -0.00005 -0.00005 0.00011 -0.00137 -0.00213 -0.00140 -0.00216 -0.00136 -0.00212 -0.00027 0.00010 -0.00046 -0.00009 -0.00001 0.00036 0.00086 0.00075 -0.00025 -0.00073 0.00069 0.00120 0.00085 0.00194 0.00245 0.00210 -0.00190 -0.00182 -0.00175 -0.00285 -0.00277 -0.00270 0.00018 -0.00011 -0.00057 -0.00086 0.00019 -0.00010 0.00035 0.00042 0.00114 0.00121 0.00047 0.00054 -0.00039 -0.00027 -0.00010 0.00001 0.00015 0.00027 -0.00013 -0.00001 -0.00079 -0.00028 -0.00086 -0.00035 0.00016 0.00048 0.00023 0.00054 0.00020 0.00021 0.00010 0.00011 0.00069 0.00047 0.00021 -0.00001 0.00015 0.00010 0.00002 -0.00003 0.00003 0.00013 -0.00029 -0.00018 0.00026 0.00088 -0.00013 0.00049 -0.00045 -0.00039 -0.00005 0.00001 -0.00008 0.00002 -0.00009 0.00001 0.00006 -0.00001 0.00028 0.00021 -0.00004 -0.00014 0.00001 -0.00009 -0.00017 -0.00010 -0.00028 -0.00021 0.00023 0.00021 -0.00038 -0.00041 0.00013 0.00002 0.00007 -0.00004 -0.00017 -0.00017 -0.00015 -0.00014 -0.00001 -0.00002 0.00009 0.00008 3.43882 3.08759 3.07812 3.67824 3.56555 2.65043 2.66133 2.88812 2.81601 2.87438 2.88438 2.10113 2.67744 2.67627 2.67975 2.68151 2.67083 2.66364 2.09068 2.07999 2.09086 2.66292 2.07109 2.66453 2.07033 2.65105 2.65353 2.66117 2.06722 2.66028 2.06698 2.68067 2.06851 2.67635 2.06864 2.07009 2.06940 2.66979 2.06773 2.66982 2.06791 2.66392 2.06569 2.66561 2.06601 2.11785 1.84985 1.85312 1.95523 1.87083 1.78680 2.06535 1.99403 1.88333 2.02148 1.91515 2.05589 1.73973 1.94869 1.89267 1.89507 2.11498 2.10843 2.05978 2.10997 2.12683 2.04629 2.14391 2.01806 2.12112 2.14101 2.01100 2.13019 1.85954 1.90363 2.00613 1.89731 1.90931 1.88567 2.11738 2.06528 2.10023 2.12091 2.08030 2.08190 2.06727 2.05541 2.15923 2.08360 2.07202 2.12747 2.08371 2.07254 2.12687 2.08685 2.09686 2.09946 2.08883 2.09494 2.09941 2.09740 2.08792 2.09782 2.09384 2.08961 2.09953 2.06000 2.10952 2.11355 2.06206 2.10448 2.11619 2.07488 2.10247 2.10583 2.07195 2.10631 2.10490 2.07296 2.07209 2.13810 2.47064 0.19541 0.12498 -2.15025 -1.87395 2.13400 -2.67580 0.41347 -0.38860 2.70067 1.67125 -1.52267 -0.15852 2.96841 0.12151 -2.97332 1.12507 -1.13003 3.10967 -2.95303 1.07505 -0.96843 -3.01041 -0.96531 1.15488 1.01286 3.05796 -1.10503 -2.06589 1.07535 0.24635 -2.89559 2.33353 -0.80841 1.95900 -1.19743 -0.28032 2.84643 -2.36609 0.76066 -0.03919 3.11792 3.10275 -0.02333 -3.13137 -0.01553 0.00988 3.12572 0.11113 -3.08038 -3.01629 0.07539 3.09099 -0.06388 -0.06492 3.06339 -3.10737 0.01918 0.01976 -3.13687 3.06289 -0.06675 -0.03226 3.12129 0.00682 -3.14041 -3.10850 0.02745 0.01210 -3.13328 -3.11620 0.02161 3.09895 -0.02632 0.01303 -3.11225 -3.10283 0.00684 -0.01656 3.09311 -0.00234 3.12856 -3.12840 0.00250 -0.02376 3.13989 3.10550 -0.01405 -0.01070 -3.14153 3.13655 0.00571 0.03358 -3.13018 -3.10422 0.01520 0.00186 -3.14082 3.12710 -0.01559 0.00505 3.13882 -3.10440 0.02937 3.13784 -0.01297 -0.00265 3.12972 -3.14140 0.00942 0.00801 -3.12436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000029 0.007688 0.001786 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.485561e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 2 3 3 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 4 5 6 15 10 11 7 12 8 9 27 10 13 11 14 16 17 28 29 30 18 31 19 32 22 23 20 33 21 34 20 35 21 36 37 38 24 39 25 40 26 41 26 42 1.8196 1.6338 1.6288 1.9477 1.8869 1.4025 1.4083 1.5279 1.4901 1.5212 1.5264 1.112 1.4168 1.4162 1.4181 1.419 1.4134 1.4095 1.1064 1.1007 1.1064 1.4092 1.096 1.41 1.0956 1.4029 1.4042 1.4082 1.0939 1.4078 1.0938 1.4185 1.0946 1.4163 1.0947 1.0954 1.0951 1.4127 1.0942 1.4128 1.0943 1.4097 1.0931 1.4106 1.0933 -DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 4 4 4 5 5 6 10 2 2 7 6 6 6 8 8 9 7 7 10 7 7 11 3 3 8 3 3 9 6 6 6 28 28 29 8 8 18 9 9 19 2 2 22 10 10 20 11 11 21 13 13 20 14 14 21 16 16 18 17 17 19 15 15 24 15 15 25 22 22 26 23 23 26 1 1 24 2 2 2 2 2 2 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 5 6 15 6 15 15 11 7 12 12 8 9 27 9 27 27 10 13 13 11 14 14 8 16 16 9 17 17 28 29 30 29 30 30 18 31 31 19 32 32 22 23 23 20 33 33 21 34 34 20 35 35 21 36 36 18 37 37 19 38 38 24 39 39 25 40 40 26 41 41 26 42 42 24 25 25 121.3687 105.9876 106.1547 111.9829 107.1811 102.4338 118.3356 114.2358 107.8634 115.8258 109.7529 117.817 99.676 111.642 108.428 108.5563 121.1741 120.8076 118.0183 120.8918 121.8586 117.2443 122.8396 115.6259 121.529 122.6658 115.2256 122.0512 106.5511 109.0702 114.9475 108.7009 109.3954 108.0356 121.316 118.33 120.3373 121.5181 119.1904 119.287 118.4301 117.7801 123.7153 119.3826 118.7154 121.8962 119.3866 118.7463 121.8633 119.5685 120.1433 120.2875 119.6809 120.0317 120.287 120.1718 119.6329 120.1924 119.9688 119.7275 120.2915 118.0277 120.8608 121.1052 118.1463 120.5792 121.2485 118.8868 120.462 120.6512 118.7174 120.6807 120.6004 118.7748 118.7254 122.4978 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 4 4 5 5 15 15 4 4 5 5 6 6 11 11 10 10 2 2 2 12 12 12 2 2 2 7 7 7 6 6 9 9 27 27 6 6 8 8 27 27 7 7 13 13 7 7 10 10 7 7 14 14 7 7 11 11 3 3 8 8 3 3 9 9 8 8 31 31 9 9 32 32 2 2 23 23 2 2 22 22 10 10 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 15 15 40 40 22 22 41 41 23 23 42 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 6 6 6 6 6 6 15 15 15 15 15 15 10 10 11 11 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 7 12 7 12 7 12 22 23 22 23 22 23 8 16 9 17 8 9 27 8 9 27 28 29 30 28 29 30 10 13 10 13 10 13 11 14 11 14 11 14 3 16 3 16 18 31 18 31 3 17 3 17 19 32 19 32 20 33 20 33 21 34 21 34 20 35 20 35 21 36 21 36 24 39 24 39 25 40 25 40 18 37 18 37 19 38 19 38 16 37 16 37 17 38 17 38 26 41 26 41 26 42 26 42 1 25 1 25 1 24 1 141.6358 11.3182 7.2409 -123.0768 -107.2916 122.3907 -153.2965 23.684 -22.2388 154.7418 95.7563 -87.2632 -9.1314 170.0342 6.9763 -170.317 64.4222 -64.8148 178.1223 -169.3075 61.4555 -55.6074 -172.3752 -55.2043 66.2698 58.196 175.3669 -63.159 -118.3775 61.6194 14.1472 -165.856 133.6906 -46.3125 112.2223 -68.6315 -16.1266 163.0196 -135.5942 43.552 -2.223 178.6595 177.78 -1.3374 -179.423 -0.9056 0.5739 179.0914 6.4128 -176.4762 -172.7715 4.3394 177.0916 -3.6874 -3.7325 175.4885 -178.0507 1.087 1.1269 -179.7353 175.4513 -3.8512 -1.8604 178.8371 0.3826 -179.938 -178.1053 1.5741 0.6915 -179.5313 -178.5287 1.2485 177.5423 -1.5583 0.754 -178.3465 -177.7533 0.4141 -0.9456 177.2218 -0.1294 179.2518 -179.2387 0.1425 -1.3642 179.903 177.9158 -0.817 -0.6108 -179.9884 179.7103 0.3326 1.9339 -179.3405 -177.8428 0.8828 0.0934 -179.9681 179.1916 -0.8699 0.2819 179.8397 -177.8726 1.6852 179.7951 -0.7339 -0.1433 179.3277 -179.9881 0.5407 0.4538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 369.7368999999997 AuxInfo=1/0/N:12,18,19,20,21,13,14,16,17,24,25,22,23,26,15,8,9,10,11,7,1,6,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42ClSOO1O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s6;s7;s7;s3s8;s3s9;s6;s8;s9;s2;s10;s11;s13;s14;s16s18;s17s19;s15;s15;s22;s23;s1s24s25;s7;s12;s12;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.225868 0.000000 7.442986 4.278158 0.000000 6.833978 1.453598 5.683973 0.000000 6.816496 1.445481 3.546108 2.505657 0.000000 6.832896 1.732218 4.060119 2.532865 2.621704 0.000000 7.270571 2.800573 2.971380 3.899151 3.072341 1.492545 0.000000 6.218704 3.278004 2.460791 4.592438 3.482833 2.442452 1.513517 0.000000 8.288432 3.299263 2.466628 4.380203 2.915577 2.522347 1.515104 2.505107 0.000000 6.376016 3.963252 1.387963 5.397396 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0.85904 0.95606 1.02564 1.16848 1.18829 1.06070 0.39367 0.42295 0.32394 1.15941 0.83083 0.81696 0.79591 1.15465 0.92257 0.94302 0.42819 0.14842 0.21019 1.17430 0.81389 0.71882 0.70563 0.87984 0.79287 0.93939 0.07473 0.00796 0.20017 1.17424 0.81383 0.74487 0.37564 0.89792 0.86863 0.87273 -0.04212 -0.04569 -0.04537 1.17426 0.81391 0.74907 0.34797 0.89611 0.87521 0.86394 -0.04101 0.00515 -0.07695 1.17437 0.81371 0.76969 0.35344 0.80326 0.92183 0.84024 0.05226 0.04650 0.13529 1.17438 0.81372 0.77253 0.34563 0.82369 0.82727 0.90856 0.01019 0.13875 0.05242 1.17426 0.81433 0.73134 0.70522 0.92666 0.88630 0.86806 0.19403 0.16243 0.14637 1.17435 0.81395 0.75338 0.55655 0.88575 0.87678 0.86635 0.08345 0.14001 0.22345 1.17434 0.81399 0.75204 0.54470 0.89909 0.86140 0.87420 0.03768 0.18550 0.19665 1.17422 0.81386 0.75048 0.51724 0.86610 0.90297 0.90713 -0.05082 0.09894 0.07809 1.17430 0.81403 0.74887 0.54739 0.89010 0.87166 0.88505 0.07497 0.19364 0.18719 1.17431 0.81404 0.75095 0.54132 0.89229 0.88020 0.87254 0.07108 0.17299 0.20459 1.17435 0.81412 0.75171 0.52193 0.90483 0.86154 0.86620 0.16369 0.06488 0.12994 1.17435 0.81411 0.75177 0.52661 0.91215 0.86295 0.85610 0.14155 0.14929 0.09124 1.17439 0.81410 0.75555 0.53909 0.89448 0.87142 0.85345 0.10741 0.14895 0.06446 1.17439 0.81412 0.75601 0.53286 0.91069 0.84832 0.86085 0.12074 0.06859 0.12912 1.17438 0.81396 0.75748 0.53430 0.93917 0.83495 0.84301 0.04474 0.07729 0.17566 1.17437 0.81400 0.75553 0.53460 0.90553 0.87012 0.84457 -0.04552 0.19619 0.17046 1.17435 0.81404 0.75387 0.51840 0.90205 0.87373 0.85611 -0.05141 0.18471 0.15284 1.17435 0.81407 0.75314 0.51249 0.93069 0.84998 0.85237 0.09521 0.06876 0.14053 1.17441 0.81395 0.75900 0.62135 0.81534 0.87861 0.89492 -0.03769 0.10170 0.13618 0.50125 0.23974 0.51152 0.25653 0.50151 0.22034 0.51714 0.25961 0.51696 0.23435 0.52037 0.27092 0.51417 0.21620 0.51440 0.22023 0.51885 0.24904 0.51925 0.25083 0.51818 0.24415 0.51832 0.24810 0.50570 0.20005 0.51038 0.22020 0.51219 0.22192 0.51258 0.22281 -0.7406 -1.9722 -3.2058 3.8361 -153.8417 -171.7992 -157.6044 3.2417 1.2303 -14.3802 7.2401 -10.7174 3.4774 3.2417 1.2303 -14.3802 177.0338 -105.1786 -14.1509 16.1691 7.1142 -3.0398 35.3136 -16.5447 -11.9747 -7.2160 -7851.1979 -3023.2209 -1206.5254 -6.9757 256.6397 1.1144 -25.1977 19.2241 28.3573 -1731.0792 -1470.9187 -662.1656 -64.0330 10.4333 -26.4838 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 0 0 0 0 0 0 369.7368999999997 AuxInfo=1/0/N:12,18,19,20,21,13,14,16,17,24,25,22,23,26,15,8,9,10,11,7,1,6,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42ClSOO1O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s6;s7;s7;s3s8;s3s9;s6;s8;s9;s2;s10;s11;s13;s14;s16s18;s17s19;s15;s15;s22;s23;s1s24s25;s7;s12;s12;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.458523 0.000000 8.689030 4.079881 0.000000 7.067847 1.633817 5.490808 0.000000 7.102800 1.628808 2.968494 2.844800 0.000000 7.178981 1.947693 4.041244 2.866321 2.970114 0.000000 7.972154 2.927624 2.967750 4.121795 3.191998 1.527866 0.000000 7.231229 3.329019 2.475807 4.845662 3.255276 2.493835 1.521151 0.000000 9.187447 3.489401 2.479910 4.492722 3.223854 2.615529 1.526432 2.521227 0.000000 7.645269 3.849891 1.402505 5.429889 3.132601 3.587795 2.559799 1.416833 2.843488 0.000000 9.422425 3.951692 1.408303 5.097441 3.063617 3.654657 2.561938 2.846272 1.418053 2.413564 0.000000 8.147822 2.791838 5.176898 2.873953 3.964589 1.490081 2.557010 3.855424 3.199872 4.937629 4.452939 0.000000 6.444468 3.998144 3.738551 5.471244 4.244698 3.085102 2.554657 1.416228 3.838316 2.428640 4.254998 4.422282 0.000000 10.322033 4.311808 3.736431 4.890202 4.234315 3.319978 2.574894 3.841438 1.418994 4.246595 2.422135 3.257815 5.051527 0.000000 4.572556 1.886856 5.005243 2.818695 2.833535 2.989361 3.968555 3.771203 4.943159 4.326543 5.310311 4.013517 3.805858 5.952268 0.000000 7.346683 4.819469 2.383124 6.444715 4.031752 4.760611 3.865685 2.469695 4.249983 1.413374 3.669653 6.188755 2.821720 5.642603 4.832260 0.000000 10.653828 4.974400 2.379522 5.883415 3.917618 4.859474 3.868863 4.249933 2.473684 3.661585 1.409541 5.419857 5.652204 2.817985 6.475266 4.741782 0.000000 6.089078 4.944751 4.214610 6.485324 4.957583 4.390018 3.856594 2.462922 4.970824 2.814629 5.079725 5.780721 1.409160 6.269489 4.377528 2.450169 6.412932 0.000000 11.468040 5.272032 4.209750 5.709693 4.899936 4.611468 3.874375 4.974721 2.468540 5.069147 2.807040 4.481935 6.276363 1.410036 7.020162 6.402306 2.445292 7.396725 0.000000 6.577747 5.292723 3.681735 6.913098 4.859634 5.081773 4.366454 2.845369 5.132142 2.435929 4.840253 6.540154 2.443531 6.514206 4.852430 1.408212 6.026532 1.418549 7.447097 0.000000 11.609595 5.544251 3.679152 6.146736 4.751821 5.245178 4.378863 5.137270 2.853239 4.833021 2.432285 5.424428 6.527721 2.443695 7.237318 6.023510 1.407767 7.457956 1.416254 7.237701 0.000000 4.102320 2.837019 4.706420 4.061992 3.099380 3.802051 4.342025 3.637215 5.293486 3.870864 5.373689 5.075440 3.508418 6.507080 1.402869 3.977131 6.561405 3.634046 7.529137 3.861062 7.542694 0.000000 4.101263 2.828734 6.362858 3.067693 4.073947 3.701493 4.945672 4.920457 6.013930 5.648727 6.556890 4.355139 4.742418 6.860608 1.404190 6.140111 7.709708 5.320411 7.976756 5.989172 8.345047 2.475205 0.000000 2.787073 4.151442 5.929340 5.183370 4.484910 5.002423 5.571235 4.734080 6.630680 4.968059 6.709067 6.220587 4.253053 7.856641 2.413809 4.765091 7.910923 4.021047 8.916684 4.293075 8.931185 1.412746 2.847278 0.000000 2.787079 4.146997 7.312664 4.449882 5.207050 4.925947 6.052175 5.776767 7.217892 6.448562 7.688527 5.648291 5.314380 8.151086 2.416486 6.675497 8.885853 5.588984 9.297201 6.273791 9.617906 2.850488 1.412800 2.472611 0.000000 1.819592 4.639038 7.101023 5.312488 5.343923 5.439222 6.287783 5.669884 7.452888 6.135389 7.724884 6.432637 5.077185 8.558500 2.752968 6.065643 8.945336 4.995872 9.684661 5.516075 9.848281 2.430508 2.429166 1.409725 1.410581 0.000000 8.449449 3.816913 3.838127 4.830870 4.283580 2.035170 1.111955 2.149354 2.155631 3.337773 3.350876 2.632027 2.751239 2.763212 4.710521 4.536637 4.558725 4.111832 4.136806 4.839408 4.870624 5.132619 5.503589 6.242169 6.548827 6.842721 0.000000 8.635771 3.772472 5.624474 3.958115 4.879774 2.093722 2.753882 4.066719 3.495889 5.284087 4.872516 1.106373 4.467696 3.399120 4.791110 6.518175 5.857906 5.865793 4.691180 6.758574 5.778313 5.758643 5.068050 6.820341 6.247581 7.002816 2.356502 0.000000 7.739294 2.882074 6.004117 2.494101 4.324619 2.122162 3.486003 4.603710 4.215489 5.693665 5.379666 1.100682 4.986022 4.296065 3.824618 6.852865 6.335958 6.272753 5.440433 7.097936 6.353467 5.069339 3.821283 6.089338 5.098246 6.072807 3.599361 1.793449 0.000000 8.992093 3.077368 5.152952 2.921474 3.963787 2.198945 2.920388 4.342478 3.003102 5.213819 4.199157 1.106445 5.163929 2.697327 4.644080 6.553680 4.918807 6.511862 3.709233 7.107518 4.708128 5.693187 5.081806 6.937582 6.445682 7.229172 3.113886 1.805913 1.786010 0.000000 6.385173 4.153136 4.630203 5.424923 4.773852 2.928650 2.736871 2.163325 4.202744 3.417283 4.912223 4.051397 1.095967 5.222873 3.888254 3.917415 6.311335 2.178758 6.555577 3.440917 7.019139 3.880668 4.541160 4.517341 5.093308 5.057069 2.605889 3.924030 4.513053 4.945352 0.000000 10.422773 4.559081 4.637279 4.942651 4.845958 3.253162 2.780810 4.219652 2.174914 4.914769 3.417800 2.790989 5.230014 1.095578 6.127493 6.308007 3.912992 6.551734 2.167921 7.009227 3.433032 6.832223 6.853994 8.127390 8.144899 8.680481 2.609873 2.665971 3.817728 2.272753 5.171272 0.000000 7.961389 5.492099 2.563849 7.077958 4.437100 5.645078 4.722567 3.446426 4.833196 2.163334 3.960550 7.042295 3.915202 6.180529 5.572297 1.093929 4.769940 3.453970 6.740583 2.192639 6.137575 4.637889 6.919834 5.378517 7.434746 6.746807 5.450991 7.432526 7.718535 7.295009 5.010792 6.965006 0.000000 10.950469 5.592936 2.556350 6.558389 4.302760 5.710272 4.720964 4.829735 3.448906 3.950120 2.160128 6.391046 6.190025 3.911195 6.961965 4.769918 1.093797 6.753574 3.449137 6.143067 2.191783 6.875059 8.261239 8.170570 9.366320 9.299352 5.472005 6.877911 7.263223 5.919212 6.969293 5.006023 4.546193 0.000000 5.753855 5.699847 5.308969 7.158542 5.883881 5.101723 4.729386 3.451533 5.952257 3.909219 6.151405 6.417638 2.175557 7.198689 4.862315 3.442464 7.494716 1.094607 8.380665 2.185560 8.510014 4.102441 5.587061 4.145362 5.615391 4.934963 4.836631 6.416418 6.804725 7.251008 2.512528 7.379489 4.364232 7.845713 0.000000 12.352123 6.076697 5.303210 6.294471 5.839369 5.352205 4.748524 5.955347 3.455805 6.138733 3.901511 4.949486 7.203654 2.175210 7.866902 7.479787 3.438310 8.376623 1.094679 8.493941 2.183546 8.479191 8.722610 9.865399 10.074957 10.558789 4.858827 5.058730 5.847976 4.071436 7.383388 2.493938 7.827630 4.360279 9.328989 0.000000 6.645694 6.234245 4.551589 7.841700 5.740490 6.140146 5.461901 3.940813 6.191861 3.428639 5.799131 7.605888 3.438165 7.575914 5.610835 2.169918 6.902206 2.185239 8.460372 1.095450 8.165832 4.460528 6.686988 4.609608 6.784655 5.841799 5.913872 7.824700 8.121419 8.187277 4.350326 8.092987 2.527968 6.897363 2.521516 9.516372 0.000000 12.580946 6.487314 4.547826 6.980273 5.610872 6.302907 5.473565 6.197173 3.948226 5.791243 3.425082 6.408313 7.592329 3.438501 8.204292 6.899028 2.170234 8.474700 2.183927 8.167611 1.095082 8.496397 9.309748 9.884769 10.591683 10.820144 5.949263 6.769349 7.299996 5.611241 8.107683 4.339806 6.890469 2.528331 9.537270 2.520736 9.049299 0.000000 4.975594 2.951810 3.791791 4.396571 2.655888 3.861850 4.035402 3.134277 4.792697 3.015522 4.632500 5.250371 3.254618 6.101093 2.177170 3.028125 5.779154 3.278894 7.024158 3.159121 6.876874 1.094191 3.459313 2.188670 3.944365 3.432822 4.926770 5.924914 5.453077 5.745543 3.909771 6.577681 3.595476 5.988846 3.963445 8.034708 3.791273 7.801158 0.000000 4.977015 2.931959 6.824575 2.610438 4.389825 3.690414 5.116604 5.400922 6.106849 6.232949 6.800123 3.957717 5.345265 6.748017 2.175458 6.902476 7.882703 6.113893 7.842796 6.846539 8.344590 3.456965 1.094286 3.940775 2.190308 3.432906 5.593610 4.694590 3.203955 4.630440 5.017408 6.619984 7.698482 8.523662 6.411779 8.478724 7.619092 9.285531 4.347710 0.000000 2.917274 5.017518 6.133359 6.159999 5.088112 5.814041 6.167687 5.117080 7.174543 5.136744 7.093138 7.120896 4.564589 8.479050 3.413426 4.627777 8.267332 3.991756 9.496150 4.021854 9.393433 2.180963 3.940304 1.093125 3.458626 2.180249 6.839838 7.679056 7.079032 7.819999 4.974773 8.826767 5.111796 8.411469 4.025143 10.491610 4.082922 10.322541 2.532241 5.033771 0.000000 2.916082 5.011844 8.360382 5.050288 6.181907 5.700389 6.922424 6.746581 8.113406 7.495044 8.670106 6.227223 6.225241 8.957285 3.417365 7.741206 9.859409 6.519383 10.120142 7.284147 10.521173 3.943646 2.183482 3.458278 1.093299 2.180627 7.330578 6.769895 5.533056 7.041971 5.876957 8.857696 8.517208 10.377654 6.442584 10.838468 7.767666 11.492167 5.037536 2.538475 4.354015 0.000000 0.3465546 0.1217227 0.1029511 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= 289 289 289 289 290 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 19306 NPrTT= 97612 LenC2= 16556 LenP2D= 51205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.52D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 291 291 292 293 293 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1907.81615131332 -1907.78408582615 0.032065487164 -1908.23610986346 -0.452024037305 -1908.30531523516 -0.069205371700 -1908.47417131785 -0.168856082689 -1908.48230518053 -0.008133862681 -1908.48619700322 -0.003891822696 -1908.48660162907 -0.000404625844 -1908.48663968547 -0.000038056400 -1908.48664381625 -0.000004130789 -1908.48676273267 -0.000118916418 -1908.48677166273 -0.000008930056 -1908.48676923795 0.000002424778 -1908.48677203700 -0.000002799047 -1908.48677211680 -0.000000079807 -1908.48677211889 -0.000000002087 -1908.48677211915 -0.000000000256 -1908.48677211916 -0.000000000015 -1908.48677211914 0.000000000024 -1908.48677212 19 1.903258898885e+03 -1.001650256770e+04 3.439554522449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 402653184 MDV= 402458075 LenX= 402458075 LenY= 402362770 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.91359466e-01 -7.75932892e-01 -1.26126356e+00 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 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040186111 -0.016870864 0.001988847 -0.046665541 -0.064469844 -0.083814684 0.000930237 -0.000168825 0.003519312 -0.013872107 0.174982211 -0.020514592 0.098163960 -0.071404645 0.143945512 0.024530828 -0.002385945 -0.055019255 -0.002533317 -0.007810764 -0.003339910 0.004862395 -0.002743148 -0.001160026 -0.000309685 -0.002669875 -0.001878803 -0.003229840 -0.008669733 0.005449616 0.005918668 -0.007591204 0.008884193 -0.005504860 0.010335909 -0.002591921 0.000049689 0.002475898 -0.005258710 0.001418979 0.004217613 -0.005968515 -0.050194484 -0.023827734 0.003699113 -0.000648731 0.000009850 -0.000532751 -0.001851175 0.001976713 -0.001439143 -0.008425993 0.000771918 -0.007448034 0.007893452 0.006890449 -0.000452314 -0.008177152 -0.009270186 0.002760570 0.010152868 -0.000290304 0.006785663 0.011149401 -0.005764759 0.010331416 0.001507903 0.011323256 -0.009029379 0.003058344 -0.000574197 0.003170702 0.001441622 0.004953466 -0.003499642 0.018195021 0.006788209 0.000061839 -0.007330255 0.009108920 0.009976197 -0.000937098 -0.003333682 -0.000672455 0.001353895 -0.005002505 0.001324719 -0.002425801 0.002323140 -0.000160589 0.000009731 0.002670808 -0.001399394 0.003463485 -0.002353995 0.000231247 0.001852923 -0.001725896 0.002921615 -0.001167638 -0.003104918 0.001881834 -0.003860247 -0.000168641 -0.002802659 0.003729542 0.002983369 -0.000849983 -0.002393951 -0.002586701 0.000570898 0.003139688 -0.000404945 0.001955842 -0.001319878 0.002179061 -0.001650743 0.000828209 0.000231574 0.000342535 -0.000533996 -0.001783479 0.001091158 -0.002082980 0.000754423 -0.001409328 0.174982211 0.026910834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1908.56801578699 -1908.56837826308 -0.000362476091 -1908.56834231721 0.000035945874 -1908.56838506855 -0.000042751343 -1908.56837677703 0.000008291518 -1908.56837809744 -0.000001320403 -1908.56836511713 0.000012980305 -1908.56838259286 -0.000017475727 -1908.56838445675 -0.000001863887 -1908.56838447123 -0.000000014483 -1908.56838447172 -0.000000000495 -1908.56838447237 -0.000000000643 -1908.56838447236 0.000000000003 -1908.56838447247 -0.000000000104 -1908.56838447 14 1.901053811947e+03 -9.780277045886e+03 3.323251862371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 402653184 MDV= 402458075 LenX= 402458075 LenY= 402362770 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.718606 -88.295092 -18.815888 -18.766712 -18.766374 -14.046481 -9.990087 -9.979582 -9.975039 -9.972165 -9.966316 -9.946477 -9.944207 -9.944058 -9.942708 -9.932468 -9.930218 -9.927636 -9.921729 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0.121848 0.122641 0.126025 0.131015 0.131561 0.134923 0.138282 0.141424 0.147528 0.155112 0.164133 0.169288 0.176208 0.183272 0.184855 0.187713 0.197685 0.205403 0.209321 0.219306 0.223043 0.226399 0.240505 0.247660 0.257230 0.258667 0.261577 0.270128 0.275973 0.277881 0.286279 0.290643 0.299316 0.305776 0.309576 0.313615 0.318110 0.323296 0.328836 0.335604 0.338804 0.341579 0.344783 0.351773 0.353392 0.356537 0.358989 0.363316 0.364433 0.369286 0.371298 0.374150 0.375814 0.380407 0.384184 0.386987 0.394921 0.399121 0.404890 0.407304 0.419361 0.420891 0.432053 0.442517 0.446799 0.452258 0.458116 0.469337 0.478389 0.486394 0.495003 0.498786 0.502393 0.517477 0.521706 0.530085 0.549246 0.553728 0.563427 0.587027 0.592572 0.598583 0.603130 0.605603 0.611449 0.616638 0.622151 0.624503 0.632836 0.642276 0.647430 0.667467 0.680948 0.683933 0.688397 0.695360 0.701590 0.712531 0.715355 0.725437 0.745417 0.755113 0.786241 0.788494 0.806767 0.816280 0.829655 0.847367 0.861476 0.864314 0.886051 0.888100 0.896500 0.916034 0.926417 0.931610 0.937457 0.948304 0.957347 0.969528 0.974647 0.984383 0.997131 1.008857 1.012820 1.022647 1.036633 1.062188 1.067376 1.077584 1.096564 1.114053 1.121495 1.134680 1.138316 1.161895 1.168545 1.176810 1.194564 1.209628 1.226885 1.257039 1.275234 1.287442 1.330566 1.354448 1.388667 1.436980 1.461473 1.475590 1.487679 1.504786 1.609540 1.841864 5.084082 5.139449 5.189162 5.859686 5.891992 5.894730 7.418067 8.790690 22.246671 22.284209 22.390854 22.486739 22.517521 22.539836 22.544687 22.557021 22.564555 22.580049 22.606500 22.627879 22.661694 22.666506 22.671075 22.682049 22.720188 22.753740 22.772977 22.778853 31.474986 41.437877 41.454810 41.579477 191.664489 217.690336 137.016881 121.098095 29.114571 29.118382 29.118616 22.048789 15.956724 15.954531 15.954666 15.957590 15.953305 15.954647 15.954032 15.955097 15.954743 15.956790 15.953269 15.953922 15.955927 15.954299 15.954498 15.954019 15.955873 15.955630 15.953942 15.955638 21.398090 18.407226 20.478975 20.497523 20.497737 17.468695 17.475563 17.477206 2.540181 2.569676 2.841995 1.809922 1.812439 1.541132 2.292520 1.650109 1.611571 1.634245 2.186668 1.718869 1.660826 1.701723 2.080909 1.980549 1.521566 1.672622 1.629257 1.523351 1.543391 1.738501 1.549806 1.385050 1.533288 1.493040 1.458119 1.503023 1.497489 1.359134 1.737223 1.297021 1.415493 1.534522 1.187767 1.472649 1.988430 1.267023 1.389679 1.675210 1.452608 1.384384 1.282049 1.327909 1.896691 1.347551 1.434914 1.647534 1.108585 1.392460 1.559376 1.620416 1.393095 1.914001 2.389668 1.998209 1.195772 1.933822 1.699455 2.057048 2.171481 1.335351 1.653022 1.404274 1.922783 1.682968 2.968284 2.037056 1.417011 1.427915 1.505051 1.458083 2.611765 1.972412 2.650078 2.751232 2.713142 2.104910 1.670069 1.847590 1.350764 1.728504 1.338851 1.446902 1.422539 1.340453 1.228497 1.478617 1.279648 1.326441 1.303127 1.346331 1.333306 1.381929 1.560728 1.371521 1.357178 1.650186 1.841536 1.435875 1.481181 1.587087 1.765183 1.510081 1.411180 1.226954 1.165935 1.244982 1.377581 1.257724 1.409303 1.387534 1.384939 1.611079 1.306871 1.507912 1.581373 1.435048 1.561633 1.683450 1.601535 1.652731 1.727448 1.744003 1.887225 1.593573 1.583513 2.046740 1.588641 1.970292 1.826707 1.634493 2.020544 1.770757 1.686835 1.760588 1.910661 2.072712 1.674941 1.640734 1.981803 1.944753 1.954399 1.807736 1.989482 1.785390 2.014395 2.039689 1.995369 1.841801 2.187325 1.961880 2.090248 1.999203 2.319774 2.141681 2.207877 2.302286 2.156519 1.871795 2.028323 2.104069 2.041662 2.252224 1.856035 2.947702 2.234289 2.301848 2.699462 2.660453 2.362103 2.961091 2.938976 2.531274 2.585717 1.990329 2.212348 2.623331 2.968872 2.390119 2.993209 2.480435 2.286382 2.613185 2.576637 2.423524 2.616691 2.594303 2.807660 2.144599 2.490654 2.665596 2.544140 2.641570 2.707934 2.738019 2.802398 2.762795 2.922339 2.892249 2.907672 2.818136 2.779903 2.900606 3.048986 2.929122 2.939978 2.957710 2.887335 3.036507 2.928738 3.135041 3.020665 3.067928 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74384 1.22401 0.97466 1.01032 1.08967 0.92824 1.78227 1.80269 1.80249 0.22883 0.22728 0.22773 0.66354 0.92292 0.91561 0.56627 0.95487 0.97316 0.74107 1.22731 0.97869 1.00422 1.14379 0.61336 1.79764 1.79613 1.79609 0.20959 0.20817 0.20989 0.70198 0.69909 0.67957 0.51987 0.28313 0.46475 1.13228 0.85935 0.94292 0.91711 1.05102 1.19903 1.19889 0.22562 0.36804 0.37457 1.13286 0.85889 0.97985 1.01570 1.24003 0.81211 1.20982 0.50395 0.28333 0.48820 1.13286 0.85889 0.97941 1.02233 1.19788 1.06331 1.00094 0.47059 0.40792 0.37534 1.15997 0.83022 0.86955 0.83852 1.10057 0.89752 0.83739 0.37549 0.10351 0.27138 1.17434 0.81387 0.72263 0.71530 0.86523 0.79887 0.93641 0.09077 0.02616 0.22793 1.17429 0.81390 0.74564 0.38847 0.88167 0.86297 0.87380 -0.00872 -0.02840 -0.05655 1.17430 0.81396 0.74669 0.38104 0.89124 0.85629 0.86814 -0.07046 0.08483 -0.10499 1.17442 0.81376 0.77016 0.36355 0.79303 0.90521 0.84222 0.08187 0.00835 0.10812 1.17443 0.81377 0.77336 0.34961 0.83068 0.80999 0.89659 -0.02563 0.15130 0.04644 1.17426 0.81433 0.73506 0.70402 0.93417 0.84914 0.90235 0.21578 0.12930 0.17409 1.17438 0.81400 0.75298 0.56881 0.86285 0.86878 0.88193 0.09241 0.12908 0.22455 1.17438 0.81403 0.75214 0.56061 0.90023 0.82579 0.89094 0.02647 0.21795 0.21572 1.17445 0.81389 0.75294 0.56294 0.78447 0.92994 0.85599 -0.04857 0.00402 0.19632 1.17433 0.81406 0.74798 0.56347 0.87244 0.86055 0.89898 0.09250 0.17799 0.17679 1.17433 0.81406 0.75044 0.55154 0.88799 0.85251 0.89143 0.06483 0.17902 0.19607 1.17438 0.81415 0.75095 0.53435 0.88489 0.85623 0.87360 0.17745 0.08612 0.10568 1.17438 0.81415 0.75128 0.53555 0.91050 0.83313 0.87059 0.12686 0.18985 0.06538 1.17442 0.81414 0.75483 0.54647 0.86977 0.86822 0.86414 0.12090 0.16926 0.04487 1.17442 0.81414 0.75615 0.54252 0.91346 0.81563 0.87350 0.12640 0.11783 0.08439 1.17439 0.81398 0.75991 0.53590 0.92748 0.90770 0.77587 0.01305 0.09069 0.20078 1.17439 0.81406 0.75685 0.53991 0.90675 0.93196 0.77364 -0.03134 0.17083 0.19480 1.17438 0.81408 0.75497 0.52493 0.90491 0.91724 0.79348 -0.01645 0.13630 0.19781 1.17438 0.81410 0.75497 0.52211 0.91950 0.89952 0.79571 0.04870 0.05393 0.21123 1.17453 0.81399 0.75519 0.63733 0.76042 0.93122 0.83495 -0.03805 0.02222 0.21115 0.50790 0.22508 0.50736 0.26489 0.50795 0.22737 0.50945 0.23064 0.51479 0.23502 0.51837 0.24086 0.51088 0.22493 0.51121 0.22783 0.51527 0.25556 0.51574 0.25352 0.51521 0.24948 0.51534 0.25087 0.50574 0.18287 0.50640 0.20884 0.50987 0.22275 0.50982 0.22394 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 37 38 39 40 41 42 Cl S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.038404 0.925657 -0.268833 -0.524731 -0.509468 -0.284131 -0.371503 0.352933 0.358959 0.139311 0.179468 -0.632501 -0.369779 -0.378244 -0.026399 -0.379097 -0.362258 -0.257795 -0.271676 -0.227019 -0.218433 -0.199750 -0.231831 -0.201653 -0.194161 -0.102943 0.267029 0.227757 0.264689 0.259910 0.250188 0.240774 0.264185 0.260963 0.229173 0.230737 0.235314 0.233787 0.311395 0.284761 0.267385 0.266237 0.00000 1.61422940e-02 -5.89358288e-01 -1.54870612e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0410 -1.4980 -3.9364 4.2120 -154.6068 -164.2186 -163.0776 4.1633 -1.1403 -14.1264 6.0275 -3.5843 -2.4432 4.1633 -1.1403 -14.1264 261.2538 -98.2747 -19.5007 -1.0853 1.5654 8.3849 60.4993 -26.6277 -14.9920 -10.0719 -9626.4433 -3171.9378 -1075.6105 469.7202 173.6186 356.5155 -126.5685 12.2670 -12.1951 -2000.8399 -1747.2049 -698.4965 -93.1053 17.0357 140.6277 0 -1908.5683845 5.543E-9 5.619E-5 4.4813226,-2.6648429,-1.8164797,3.0953325,-0.8478031,-10.5026223 C01 [X(C20H16Cl1N1O3S1)] 0.0161423 -0.5893583 -1.5487061 @ -0.000084968 -0.000017549 0.000002216 0.000046790 -0.000074194 -0.000224838 0.000030063 -0.000019108 0.000042506 0.000041354 0.000039244 0.000011185 0.000027550 -0.000003787 0.000147785 -0.000254169 0.000263594 0.000131564 0.000171016 -0.000237032 -0.000063655 0.000024351 0.000032432 0.000016893 -0.000038005 0.000026547 -0.000004813 -0.000060206 -0.000009056 -0.000016370 0.000015759 0.000027735 -0.000030757 0.000003796 -0.000018603 -0.000062754 -0.000013587 -0.000002650 0.000015944 0.000017366 -0.000002118 -0.000000685 -0.000007656 -0.000053660 -0.000026702 0.000020138 0.000011717 0.000031878 0.000001015 0.000001597 -0.000000017 0.000001611 -0.000003297 0.000013245 -0.000014980 0.000005152 -0.000032310 -0.000008733 -0.000004719 0.000005396 0.000006827 0.000009945 0.000006916 0.000043817 0.000026490 -0.000038063 0.000026761 0.000007151 -0.000005655 -0.000080260 -0.000017990 0.000009805 -0.000035945 0.000010812 -0.000015126 0.000141199 0.000004427 0.000022267 -0.000015452 0.000004350 0.000035328 -0.000003780 -0.000019818 -0.000006335 -0.000005765 -0.000005891 -0.000010502 -0.000007680 0.000002048 -0.000016456 -0.000006044 -0.000013152 0.000002494 0.000004217 -0.000000033 -0.000003985 0.000001243 0.000009977 0.000016272 0.000005961 0.000015162 -0.000000909 -0.000001625 -0.000006485 0.000012897 -0.000004383 0.000006184 -0.000014531 0.000005835 0.000000888 0.000029051 0.000003778 0.000006079 -0.000009746 -0.000008436 0.000002563 0.000026884 0.000001164 -0.000001817 -0.000009779 0.000008649 0.000007632 0.000013383 0.000001413 -0.000010766 0.000000079 369.7368999999997 AuxInfo=1/0/N:12,18,19,20,21,13,14,16,17,24,25,22,23,26,15,8,9,10,11,7,1,6,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42ClSOO1O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s6;s7;s7;s3s8;s3s9;s6;s8;s9;s2;s10;s11;s13;s14;s16s18;s17s19;s15;s15;s22;s23;s1s24s25;s7;s12;s12;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000233014 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H16ClNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.7368999999997 0 1 AuxInfo=1/0/N:12,18,19,20,21,13,14,16,17,24,25,22,23,26,15,8,9,10,11,7,1,6,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42ClSOO1O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s6;s7;s7;s3s8;s3s9;s6;s8;s9;s2;s10;s11;s13;s14;s16s18;s17s19;s15;s15;s22;s23;s1s24s25;s7;s12;s12;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20654.inp" -scrdir="/scratch/" chk=000233014-Freq.chk nprocshared=4 mem=3GB #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 000233014 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000446 0.000095 0.107616 0.026484 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.845383e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2647.4030792541 308 712 308 100 100 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 42 42 42 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 0 0 0 0 0 0 369.7368999999997 AuxInfo=1/0/N:12,18,19,20,21,13,14,16,17,24,25,22,23,26,15,8,9,10,11,7,1,6,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42ClSOO1O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s6;s7;s7;s3s8;s3s9;s6;s8;s9;s2;s10;s11;s13;s14;s16s18;s17s19;s15;s15;s22;s23;s1s24s25;s7;s12;s12;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.458523 0.000000 8.689030 4.079881 0.000000 7.067846 1.633817 5.490809 0.000000 7.102800 1.628808 2.968494 2.844799 0.000000 7.178980 1.947692 4.041244 2.866321 2.970114 0.000000 7.972155 2.927624 2.967751 4.121795 3.191998 1.527867 0.000000 7.231229 3.329019 2.475806 4.845662 3.255276 2.493836 1.521151 0.000000 9.187446 3.489400 2.479910 4.492722 3.223853 2.615529 1.526432 2.521226 0.000000 7.645269 3.849891 1.402505 5.429889 3.132601 3.587795 2.559799 1.416832 2.843488 0.000000 9.422425 3.951692 1.408304 5.097440 3.063617 3.654656 2.561938 2.846271 1.418053 2.413564 0.000000 8.147821 2.791837 5.176898 2.873953 3.964588 1.490081 2.557010 3.855424 3.199872 4.937628 4.452939 0.000000 6.444467 3.998143 3.738551 5.471243 4.244698 3.085101 2.554657 1.416228 3.838316 2.428640 4.254998 4.422281 0.000000 10.322033 4.311808 3.736432 4.890202 4.234315 3.319978 2.574894 3.841438 1.418995 4.246596 2.422135 3.257815 5.051528 0.000000 4.572557 1.886856 5.005243 2.818694 2.833535 2.989361 3.968556 3.771203 4.943159 4.326542 5.310311 4.013516 3.805858 5.952268 0.000000 7.346683 4.819469 2.383124 6.444714 4.031752 4.760611 3.865685 2.469695 4.249982 1.413374 3.669652 6.188754 2.821720 5.642603 4.832260 0.000000 10.653828 4.974400 2.379523 5.883415 3.917618 4.859473 3.868863 4.249932 2.473684 3.661585 1.409541 5.419857 5.652204 2.817985 6.475265 4.741782 0.000000 6.089079 4.944750 4.214610 6.485324 4.957583 4.390018 3.856594 2.462922 4.970823 2.814629 5.079724 5.780720 1.409160 6.269489 4.377528 2.450169 6.412932 0.000000 11.468040 5.272032 4.209750 5.709694 4.899936 4.611468 3.874374 4.974720 2.468540 5.069147 2.807040 4.481935 6.276363 1.410035 7.020162 6.402306 2.445292 7.396724 0.000000 6.577747 5.292723 3.681735 6.913098 4.859634 5.081773 4.366454 2.845369 5.132141 2.435929 4.840253 6.540154 2.443531 6.514207 4.852430 1.408212 6.026532 1.418549 7.447098 0.000000 11.609594 5.544251 3.679152 6.146736 4.751821 5.245177 4.378862 5.137269 2.853239 4.833021 2.432285 5.424428 6.527721 2.443695 7.237318 6.023509 1.407766 7.457956 1.416254 7.237700 0.000000 4.102320 2.837020 4.706420 4.061991 3.099380 3.802051 4.342025 3.637214 5.293485 3.870863 5.373689 5.075439 3.508417 6.507080 1.402869 3.977131 6.561405 3.634045 7.529137 3.861062 7.542693 0.000000 4.101262 2.828734 6.362858 3.067693 4.073946 3.701493 4.945672 4.920457 6.013930 5.648727 6.556890 4.355138 4.742417 6.860609 1.404190 6.140111 7.709708 5.320411 7.976756 5.989171 8.345047 2.475204 0.000000 2.787073 4.151442 5.929340 5.183369 4.484910 5.002423 5.571235 4.734080 6.630679 4.968059 6.709067 6.220587 4.253052 7.856641 2.413809 4.765091 7.910923 4.021047 8.916683 4.293074 8.931185 1.412746 2.847277 0.000000 2.787079 4.146997 7.312663 4.449882 5.207050 4.925947 6.052175 5.776767 7.217891 6.448561 7.688526 5.648290 5.314379 8.151086 2.416486 6.675497 8.885853 5.588983 9.297201 6.273790 9.617905 2.850488 1.412799 2.472611 0.000000 1.819592 4.639038 7.101023 5.312488 5.343923 5.439222 6.287784 5.669884 7.452888 6.135390 7.724884 6.432637 5.077185 8.558500 2.752968 6.065644 8.945336 4.995873 9.684661 5.516075 9.848281 2.430508 2.429166 1.409725 1.410581 0.000000 8.449449 3.816913 3.838127 4.830870 4.283580 2.035170 1.111954 2.149354 2.155630 3.337773 3.350876 2.632027 2.751240 2.763212 4.710521 4.536637 4.558725 4.111832 4.136806 4.839408 4.870624 5.132618 5.503589 6.242169 6.548826 6.842721 0.000000 8.635771 3.772471 5.624474 3.958115 4.879773 2.093722 2.753882 4.066719 3.495889 5.284087 4.872516 1.106373 4.467696 3.399120 4.791110 6.518174 5.857906 5.865793 4.691179 6.758574 5.778313 5.758643 5.068050 6.820341 6.247580 7.002816 2.356502 0.000000 7.739293 2.882073 6.004117 2.494101 4.324618 2.122162 3.486003 4.603710 4.215489 5.693665 5.379665 1.100682 4.986022 4.296065 3.824618 6.852865 6.335958 6.272753 5.440433 7.097936 6.353467 5.069338 3.821283 6.089337 5.098245 6.072807 3.599360 1.793449 0.000000 8.992093 3.077367 5.152953 2.921474 3.963786 2.198945 2.920388 4.342479 3.003102 5.213819 4.199157 1.106445 5.163929 2.697327 4.644079 6.553680 4.918807 6.511862 3.709233 7.107518 4.708128 5.693187 5.081806 6.937582 6.445681 7.229172 3.113886 1.805913 1.786010 0.000000 6.385173 4.153136 4.630203 5.424923 4.773852 2.928651 2.736871 2.163326 4.202744 3.417283 4.912223 4.051397 1.095966 5.222874 3.888254 3.917415 6.311336 2.178757 6.555577 3.440916 7.019139 3.880668 4.541160 4.517340 5.093307 5.057069 2.605890 3.924031 4.513053 4.945352 0.000000 10.422773 4.559081 4.637279 4.942651 4.845958 3.253162 2.780810 4.219653 2.174915 4.914770 3.417800 2.790989 5.230014 1.095578 6.127493 6.308008 3.912992 6.551734 2.167921 7.009228 3.433032 6.832223 6.853995 8.127390 8.144898 8.680482 2.609873 2.665970 3.817728 2.272754 5.171273 0.000000 7.961390 5.492099 2.563848 7.077957 4.437100 5.645078 4.722566 3.446425 4.833195 2.163334 3.960549 7.042294 3.915202 6.180528 5.572297 1.093929 4.769940 3.453970 6.740582 2.192640 6.137574 4.637888 6.919833 5.378517 7.434745 6.746807 5.450990 7.432525 7.718535 7.295008 5.010791 6.965006 0.000000 10.950470 5.592936 2.556351 6.558389 4.302760 5.710272 4.720965 4.829735 3.448907 3.950120 2.160129 6.391046 6.190026 3.911195 6.961965 4.769918 1.093798 6.753574 3.449138 6.143068 2.191783 6.875059 8.261239 8.170571 9.366320 9.299353 5.472006 6.877912 7.263224 5.919212 6.969294 5.006023 4.546193 0.000000 5.753854 5.699848 5.308969 7.158542 5.883882 5.101724 4.729387 3.451533 5.952258 3.909220 6.151406 6.417638 2.175558 7.198690 4.862316 3.442465 7.494717 1.094608 8.380665 2.185560 8.510014 4.102441 5.587061 4.145362 5.615391 4.934963 4.836631 6.416419 6.804725 7.251009 2.512528 7.379490 4.364232 7.845715 0.000000 12.352123 6.076697 5.303210 6.294470 5.839368 5.352205 4.748524 5.955347 3.455806 6.138733 3.901511 4.949486 7.203654 2.175209 7.866901 7.479787 3.438310 8.376622 1.094679 8.493941 2.183546 8.479191 8.722609 9.865398 10.074956 10.558788 4.858826 5.058729 5.847976 4.071435 7.383388 2.493938 7.827629 4.360280 9.328989 0.000000 6.645694 6.234245 4.551589 7.841699 5.740490 6.140145 5.461901 3.940812 6.191860 3.428639 5.799131 7.605887 3.438164 7.575915 5.610834 2.169918 6.902207 2.185239 8.460372 1.095450 8.165832 4.460528 6.686987 4.609608 6.784654 5.841799 5.913871 7.824700 8.121418 8.187277 4.350325 8.092987 2.527968 6.897363 2.521516 9.516372 0.000000 12.580946 6.487314 4.547826 6.980273 5.610872 6.302907 5.473565 6.197173 3.948227 5.791244 3.425082 6.408313 7.592329 3.438501 8.204291 6.899028 2.170234 8.474700 2.183928 8.167612 1.095083 8.496397 9.309748 9.884769 10.591683 10.820144 5.949263 6.769349 7.299996 5.611241 8.107684 4.339806 6.890469 2.528332 9.537271 2.520736 9.049299 0.000000 4.975594 2.951810 3.791791 4.396571 2.655889 3.861850 4.035403 3.134277 4.792697 3.015522 4.632500 5.250370 3.254618 6.101093 2.177170 3.028125 5.779154 3.278894 7.024158 3.159121 6.876874 1.094190 3.459312 2.188670 3.944365 3.432822 4.926770 5.924914 5.453077 5.745543 3.909771 6.577682 3.595476 5.988846 3.963446 8.034708 3.791272 7.801158 0.000000 4.977014 2.931959 6.824575 2.610438 4.389825 3.690414 5.116605 5.400922 6.106849 6.232949 6.800123 3.957717 5.345264 6.748018 2.175459 6.902476 7.882703 6.113892 7.842797 6.846539 8.344590 3.456965 1.094286 3.940774 2.190308 3.432906 5.593610 4.694591 3.203955 4.630440 5.017408 6.619984 7.698481 8.523663 6.411779 8.478723 7.619092 9.285531 4.347709 0.000000 2.917274 5.017518 6.133359 6.159999 5.088113 5.814042 6.167688 5.117081 7.174543 5.136745 7.093138 7.120896 4.564589 8.479051 3.413427 4.627777 8.267333 3.991757 9.496150 4.021854 9.393433 2.180963 3.940304 1.093126 3.458626 2.180249 6.839839 7.679057 7.079033 7.819999 4.974772 8.826768 5.111796 8.411470 4.025144 10.491611 4.082921 10.322542 2.532242 5.033771 0.000000 2.916081 5.011844 8.360382 5.050288 6.181907 5.700389 6.922424 6.746581 8.113406 7.495044 8.670106 6.227223 6.225240 8.957286 3.417366 7.741206 9.859409 6.519383 10.120142 7.284146 10.521173 3.943647 2.183483 3.458277 1.093300 2.180627 7.330578 6.769895 5.533056 7.041972 5.876957 8.857696 8.517208 10.377655 6.442584 10.838467 7.767665 11.492167 5.037536 2.538475 4.354014 0.000000 C20H16ClNO3S 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 0 0 0 0 0 0 369.7368999999997 AuxInfo=1/0/N:12,18,19,20,21,13,14,16,17,24,25,22,23,26,15,8,9,10,11,7,1,6,4,5,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:42ClSOO1O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s6;s7;s7;s3s8;s3s9;s6;s8;s9;s2;s10;s11;s13;s14;s16s18;s17s19;s15;s15;s22;s23;s1s24s25;s7;s12;s12;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3465546 0.1217227 0.1029511 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= 19306 NPrTT= 97612 LenC2= 16556 LenP2D= 51205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.52D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 290 291 291 291 292 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1907.87187371568 -1907.38713619075 0.484737524928 -1907.46770849712 -0.080572306368 -1907.80685912526 -0.339150628144 -1908.50942190774 -0.702562782481 -1908.53029850475 -0.020876597008 -1908.55600385314 -0.025705348396 -1908.56674920027 -0.010745347126 -1908.56847763229 -0.001728432016 -1908.56873294454 -0.000255312249 -1908.56873658897 -0.000003644433 -1908.56874104422 -0.000004455251 -1908.56847740751 0.000263636709 -1908.56848615961 -0.000008752095 -1908.56848540768 0.000000751930 -1908.56848622660 -0.000000818929 -1908.56848629076 -0.000000064152 -1908.56848629357 -0.000000002818 -1908.56848629432 -0.000000000742 -1908.56848629460 -0.000000000286 -1908.56848629458 0.000000000018 -1908.56848629457 0.000000000009 -1908.56848629 22 1.901053382382e+03 -9.780276925300e+03 3.323251977369e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307426 IEndB= 307426 NGot= 402653184 MDV= 402457571 LenX= 402457571 LenY= 402362266 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652452 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 6.84D+02 1.05D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 2.97D+02 4.31D+00. 126 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 1.05D+00 1.59D-01. 126 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 7.69D-04 3.78D-03. 110 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 3.25D-07 3.92D-05. 19 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 5.39D-11 5.84D-07. 3 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 8.62D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 636 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.012 -43.382 249.390 -27.375 -29.558 183.452 614.321 -88.331 552.948 -86.298 -114.861 452.676 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10218.300S 2017-12-15T02:07:17.000+01:00 -100.71860 -88.29510 -18.81590 -18.76673 -18.76638 -14.04646 -9.99008 -9.97959 -9.97504 -9.97217 -9.96631 -9.94647 -9.94421 -9.94405 -9.94271 -9.93246 -9.93023 -9.92765 -9.92173 -9.91916 -9.91745 -9.91723 -9.91559 -9.91499 -9.91132 -9.91103 -9.19761 -7.88620 -7.02343 -7.00967 -7.00917 -5.90623 -5.90433 -5.90321 -1.00359 -0.97224 -0.88106 -0.84786 -0.83299 -0.79549 -0.78689 -0.78445 -0.72882 -0.71579 -0.70824 -0.70513 -0.68855 -0.67179 -0.64485 -0.63592 -0.58937 -0.58831 -0.58569 -0.57081 -0.54907 -0.54707 -0.51455 -0.50703 -0.49516 -0.47277 -0.45267 -0.44831 -0.44194 -0.43843 -0.43545 -0.42651 -0.42474 -0.41993 -0.41299 -0.40505 -0.39896 -0.39590 -0.39161 -0.38281 -0.38080 -0.37174 -0.37016 -0.36140 -0.35904 -0.34722 -0.34543 -0.34368 -0.33725 -0.32426 -0.31529 -0.31216 -0.30406 -0.29127 -0.28378 -0.26805 -0.26230 -0.25210 -0.24762 -0.24318 -0.24134 -0.23975 -0.23486 -0.23027 -0.21155 -0.19609 -0.10251 -0.08089 -0.07184 -0.06170 -0.05140 -0.04391 -0.02902 -0.02701 -0.01833 -0.00936 0.00529 0.05900 0.06194 0.07095 0.07409 0.08946 0.09371 0.09996 0.10346 0.11961 0.12184 0.12264 0.12602 0.13102 0.13156 0.13492 0.13829 0.14143 0.14753 0.15512 0.16414 0.16929 0.17620 0.18327 0.18486 0.18771 0.19768 0.20539 0.20929 0.21928 0.22304 0.22639 0.24052 0.24767 0.25722 0.25867 0.26155 0.27013 0.27596 0.27787 0.28624 0.29064 0.29929 0.30577 0.30958 0.31359 0.31811 0.32330 0.32884 0.33562 0.33881 0.34156 0.34479 0.35178 0.35339 0.35654 0.35898 0.36331 0.36443 0.36929 0.37129 0.37414 0.37583 0.38042 0.38417 0.38698 0.39493 0.39912 0.40492 0.40728 0.41935 0.42088 0.43204 0.44247 0.44679 0.45225 0.45812 0.46933 0.47839 0.48638 0.49498 0.49878 0.50235 0.51746 0.52171 0.53008 0.54924 0.55373 0.56340 0.58703 0.59256 0.59857 0.60312 0.60561 0.61143 0.61665 0.62215 0.62450 0.63284 0.64226 0.64746 0.66746 0.68093 0.68394 0.68840 0.69534 0.70159 0.71253 0.71534 0.72540 0.74541 0.75509 0.78620 0.78852 0.80676 0.81625 0.82965 0.84738 0.86147 0.86431 0.88603 0.88810 0.89649 0.91603 0.92641 0.93161 0.93745 0.94827 0.95734 0.96952 0.97464 0.98439 0.99713 1.00887 1.01282 1.02263 1.03663 1.06219 1.06737 1.07759 1.09657 1.11404 1.12147 1.13468 1.13831 1.16190 1.16855 1.17681 1.19456 1.20963 1.22688 1.25702 1.27523 1.28744 1.33055 1.35447 1.38867 1.43697 1.46145 1.47558 1.48769 1.50479 1.60952 1.84188 5.08409 5.13943 5.18916 5.85968 5.89197 5.89472 7.41806 8.79069 22.24667 22.28421 22.39085 22.48674 22.51752 22.53984 22.54469 22.55703 22.56455 22.58005 22.60650 22.62788 22.66169 22.66650 22.67107 22.68205 22.72018 22.75374 22.77297 22.77885 31.47500 41.43787 41.45480 41.57947 191.66448 217.69034 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 37 38 39 40 41 42 Cl S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.038413 0.925255 -0.268798 -0.524654 -0.509381 -0.283950 -0.371447 0.352890 0.358618 0.139024 0.179618 -0.632445 -0.369691 -0.378202 -0.026222 -0.378997 -0.362230 -0.257783 -0.271676 -0.226928 -0.218479 -0.199734 -0.231923 -0.201636 -0.194185 -0.102938 0.267042 0.227748 0.264657 0.259902 0.250232 0.240788 0.264185 0.260924 0.229187 0.230726 0.235285 0.233799 0.311481 0.284724 0.267382 0.266244 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 22 23 24 25 26 Cl S O O O N C C C C C C C C C C C C C C C C C C C C -0.038413 0.925255 -0.268798 -0.524654 -0.509381 -0.283950 -0.104404 0.352890 0.358618 0.139024 0.179618 0.119862 -0.119460 -0.137415 -0.026222 -0.114812 -0.101306 -0.028597 -0.040950 0.008357 0.015320 0.111748 0.052801 0.065746 0.072059 -0.102938 0.00000 7.31344703e-02 5.23961272e-01 1.57048205e+00 3.62012038e+02 -4.33822938e+01 2.49390308e+02 -2.73752926e+01 -2.95575200e+01 1.83452182e+02 -3.2416 -0.0013 0.0004 0.0012 4.6754 10.9491 15.2846 25.7054 46.3523 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6366 25.6754 46.3125 48.9570 68.1911 76.0775 105.5015 117.2100 120.9554 145.8250 154.9248 187.5862 209.5701 219.6071 228.9464 254.7330 257.8183 262.5698 285.4096 294.5764 320.5874 346.4013 363.0412 374.7779 392.4471 399.9485 409.9807 416.8150 433.0708 468.3074 496.3733 505.3137 518.1699 526.6054 539.5159 577.3114 612.0707 615.5639 619.3911 663.5493 696.3124 700.2695 705.8065 723.4905 751.6763 764.1464 766.7269 797.6215 821.5792 827.4840 832.8688 835.3223 865.2717 867.8865 875.8215 894.5510 934.7812 948.6324 951.1052 957.8284 973.1544 982.0139 983.0706 983.4342 1029.3776 1031.6343 1035.0811 1050.7147 1066.7148 1091.5673 1095.0777 1107.5233 1113.8764 1127.6413 1166.8498 1168.4507 1174.7631 1176.7984 1195.2710 1207.7320 1215.2406 1243.7751 1272.9342 1283.5228 1284.0794 1314.0939 1378.8122 1383.0656 1389.7875 1394.8810 1412.6260 1440.4576 1442.5259 1448.8939 1451.4348 1472.0869 1480.7415 1484.6543 1568.9437 1579.3633 1596.7792 1600.6851 1610.4347 1631.1938 2946.3348 2969.4907 3057.0412 3108.8377 3131.4708 3132.1396 3141.3846 3144.0737 3159.1348 3160.9094 3161.1051 3161.3944 3174.0093 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