Gaussian 09 GINC-KIMIK2069 CBGUSER 000264932 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 299.1341999999998 0 1 AuxInfo=1/0/N:19,14,15,9,10,12,13,7,8,17,18,11,6,16,1,2,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:35ClClSNN2C3CCC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s6;;s1s7;s2s8;s9s11;s10s11;s5s11;s3s16;s3s5;s18;s7;s7;s8;s8;s9;s10;s12;s12;s13;s13;s14;s15;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14335.inp" -scrdir="/scratch/" chk=000264932.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 000264932 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 35 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 17 18 19 19 19 12 13 17 18 6 7 8 16 18 9 10 12 20 21 13 22 23 14 24 15 25 14 15 16 26 27 28 29 30 31 17 32 19 33 34 35 1.7858 1.7857 1.7349 1.7901 1.4222 1.4843 1.4844 1.4262 1.3104 1.4145 1.4149 1.5328 1.118 1.1155 1.5328 1.1155 1.1181 1.3917 1.0879 1.3907 1.0882 1.4055 1.4076 1.4646 1.1097 1.1075 1.1077 1.1096 1.0912 1.0945 1.3704 1.0747 1.4686 1.1026 1.1062 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 6 6 7 16 4 4 9 4 4 4 12 12 20 4 4 4 13 13 22 6 6 14 6 6 15 14 14 15 1 1 1 7 7 26 2 2 2 8 8 28 9 9 11 10 10 11 5 5 11 3 3 16 3 3 5 18 18 18 33 33 34 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 19 19 19 18 7 8 8 18 9 10 10 12 20 21 20 21 21 13 22 23 22 23 23 14 24 24 15 25 25 15 16 16 7 26 27 26 27 27 8 28 29 28 29 29 11 30 30 11 31 31 11 17 17 16 32 32 5 19 19 33 34 35 34 35 35 90.2788 118.9175 118.9336 114.6335 112.5243 120.5122 120.5434 118.7825 113.6719 108.4726 108.593 110.144 110.175 105.4375 113.7017 108.5668 108.4671 110.1916 110.1218 105.4426 120.2816 120.8031 118.9052 120.3338 120.8066 118.8497 118.7344 120.5687 120.6969 108.1473 108.0473 108.091 112.0952 112.2793 108.0271 108.1337 108.0891 108.0285 112.2691 112.1225 108.0428 120.9657 119.148 119.8843 120.9017 119.6851 119.4127 118.2966 114.598 127.1053 110.3385 121.3807 128.2764 112.2589 119.8157 127.9254 111.9798 111.4206 111.9811 106.8035 107.4993 106.8479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 17 17 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 18 18 16 16 4 4 10 10 4 4 9 9 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 6 6 24 24 6 6 25 25 15 15 16 16 14 14 16 16 14 14 15 15 5 5 11 11 3 3 3 5 5 5 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 18 18 18 18 18 18 17 17 18 18 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 16 16 18 18 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 16 32 5 19 9 10 9 10 12 20 21 12 20 21 13 22 23 13 22 23 11 17 3 19 14 24 14 24 15 25 15 25 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 11 30 11 30 11 31 11 31 9 30 9 30 10 31 10 31 5 17 5 17 3 32 3 32 33 34 35 33 34 35 0.2638 -179.0283 -0.0571 179.9742 -18.447 166.2349 -166.602 18.08 -69.0908 53.79 167.8994 80.3786 -156.7406 -42.6312 69.2163 -167.7514 -53.6523 -80.2479 42.7844 156.8835 -179.7073 0.3799 -0.1612 179.8043 -175.2046 3.6268 0.1948 179.0262 175.3202 -3.517 -0.0778 -178.915 179.664 -61.3289 60.492 57.7053 176.7124 -61.4667 -58.1974 60.8097 -177.3694 179.7379 -61.1075 60.7464 57.5998 176.7544 -61.3917 -58.3059 60.8487 -177.2974 -0.2119 -179.6932 -179.0653 1.4534 -0.0244 179.7316 178.8354 -1.4086 0.1071 179.5846 -179.8753 -0.3977 0.0115 -179.7451 179.9938 0.2372 156.4829 -23.6165 -23.4991 156.4015 -0.413 178.8172 179.6833 -1.0866 60.1833 179.7361 -60.6537 -119.7799 -0.2271 119.383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 61170 LenC2= 10262 LenP2D= 31746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.73D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00333 0.00345 0.00439 0.00786 0.00945 0.01182 0.01385 0.01763 0.01770 0.01899 0.01911 0.02003 0.02015 0.02033 0.02079 0.02109 0.02125 0.02156 0.02302 0.02612 0.04292 0.04457 0.04956 0.05174 0.05363 0.05462 0.05658 0.05738 0.05754 0.07416 0.07685 0.09236 0.09512 0.12868 0.13050 0.15252 0.15888 0.15985 0.16000 0.16003 0.16007 0.16022 0.16038 0.16055 0.16106 0.16143 0.16441 0.18215 0.21997 0.22203 0.22268 0.22370 0.22953 0.23467 0.23893 0.24768 0.24986 0.25002 0.25028 0.25143 0.25209 0.26455 0.27271 0.27624 0.27952 0.29296 0.29631 0.31181 0.31964 0.31999 0.32135 0.32326 0.32639 0.32857 0.32947 0.32995 0.33113 0.33407 0.33432 0.34077 0.34300 0.34682 0.35043 0.35130 0.35646 0.36155 0.36711 0.37776 0.40715 0.41125 0.41512 0.43893 0.44287 0.45631 0.46736 0.48689 0.49126 0.62099 RFO step: Lambda=-2.63279026D-07. 1 2 3 0.00171908 0.00000207 0.00000000 0.00000146 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 3.57518 3.57492 3.38366 3.50430 2.67607 2.78249 2.78226 2.67878 2.48658 2.70224 2.69999 2.91423 2.08878 2.08599 2.91425 2.08650 2.08816 2.65444 2.06723 2.65530 2.06742 2.68297 2.68416 2.78803 2.07867 2.07753 2.07771 2.07891 2.07111 2.06773 2.63094 2.05494 2.83415 2.08826 2.08177 2.08825 1.51964 2.10911 2.10951 2.06457 1.98345 2.11715 2.12110 2.04492 1.95297 1.93121 1.90259 1.91075 1.90323 1.86057 1.95455 1.90303 1.92867 1.90241 1.91091 1.86174 2.11385 2.10958 2.05974 2.11374 2.10959 2.05986 2.04624 2.14009 2.09685 1.90639 1.84434 1.84732 1.96539 1.96233 1.93023 1.90537 1.84821 1.84329 1.96396 1.96492 1.93013 2.12377 2.06165 2.09775 2.12376 2.09547 2.06395 2.07698 1.98859 2.21761 1.95569 2.08003 2.24746 1.97741 2.10284 2.20293 1.94605 1.89891 1.94626 1.89687 1.87763 1.89696 0.00038 -3.13783 0.00009 -3.14056 -0.02143 3.12772 3.12081 -0.01322 -1.40913 0.72679 2.76750 1.73182 -2.41544 -0.37473 1.43728 -2.73907 -0.69814 -1.70367 0.40316 2.44410 3.14085 0.00085 -0.00053 3.14005 -3.11928 0.01594 0.01507 -3.13290 3.11971 -0.01825 -0.01462 3.13060 3.06286 -1.17697 1.01765 0.91530 2.95866 -1.12990 -1.11415 0.92921 3.12383 -3.08108 -1.03444 1.16099 1.09491 3.14155 -0.94621 -0.93557 1.11107 -2.97669 -0.00758 3.13821 3.14021 0.00282 0.00668 -3.13852 -3.13845 -0.00046 -0.00095 3.13636 -3.13732 -0.00002 0.00140 -3.13665 3.13791 -0.00014 3.11387 -0.02954 -0.02236 3.11741 -0.00077 3.13705 -3.14061 -0.00280 1.04895 3.14079 -1.05032 -2.09157 0.00028 2.09235 0.00005 0.00004 -0.00008 -0.00007 0.00001 0.00005 0.00003 0.00001 0.00003 0.00005 0.00004 -0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00009 -0.00002 -0.00007 0.00000 0.00008 -0.00005 -0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00006 -0.00002 0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00005 0.00001 0.00004 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00005 0.00005 0.00002 0.00005 0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00003 0.00005 0.00003 0.00004 0.00004 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00003 0.00003 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00016 0.00005 0.00006 -0.00011 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00003 -0.00003 0.00002 0.00004 0.00001 0.00003 0.00002 0.00004 0.00003 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-0.00009 -0.00014 -0.00015 -0.00010 -0.00016 0.00009 0.00022 -0.00020 -0.00007 0.00003 -0.00001 -0.00005 -0.00009 -0.00013 -0.00027 -0.00010 -0.00023 0.00007 0.00011 0.00004 0.00008 -0.00098 -0.00090 -0.00094 -0.00087 0.00024 -0.00016 0.00017 -0.00023 0.00006 0.00007 0.00006 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 -0.00033 -0.00039 0.00013 0.00016 0.00011 0.00004 0.00002 0.00008 0.00011 -0.00008 -0.00001 0.00003 -0.00006 0.00003 0.00001 -0.00003 -0.00008 -0.00004 -0.00006 -0.00009 -0.00010 -0.00001 -0.00001 0.00004 0.00003 -0.00002 -0.00002 0.00000 -0.00002 -0.00003 -0.00022 0.00002 0.00004 0.00002 0.00015 0.00032 0.00026 -0.00058 0.00000 0.00012 0.00002 -0.00014 0.00000 -0.00017 -0.00009 0.00006 0.00035 -0.00014 0.00001 -0.00010 -0.00023 0.00030 0.00016 -0.00014 0.00006 -0.00004 -0.00002 0.00006 -0.00006 -0.00001 0.00005 -0.00013 0.00009 0.00008 -0.00014 -0.00008 0.00024 -0.00015 0.00002 0.00013 -0.00005 -0.00013 -0.00016 0.00018 0.00003 -0.00001 0.00008 -0.00006 -0.00002 0.00006 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0.00038 0.00037 0.00041 0.00038 0.00037 0.00030 0.00027 0.00026 0.00009 0.00021 -0.00022 -0.00009 0.00015 0.00015 0.00007 0.00007 -0.00020 -0.00033 -0.00030 -0.00043 0.00008 0.00008 0.00018 0.00018 -0.00098 -0.00097 -0.00108 -0.00107 -0.00005 -0.00033 -0.00006 -0.00034 0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00004 3.57527 3.57501 3.38338 3.50396 2.67610 2.78264 2.78236 2.67878 2.48660 2.70232 2.70010 2.91415 2.08873 2.08600 2.91421 2.08650 2.08819 2.65445 2.06716 2.65529 2.06738 2.68291 2.68410 2.78807 2.07864 2.07756 2.07771 2.07887 2.07110 2.06773 2.63095 2.05492 2.83398 2.08828 2.08180 2.08826 1.51974 2.10943 2.10966 2.06410 1.98345 2.11731 2.12104 2.04481 1.95293 1.93106 1.90255 1.91071 1.90365 1.86041 1.95456 1.90290 1.92849 1.90265 1.91107 1.86165 2.11389 2.10954 2.05974 2.11377 2.10951 2.05990 2.04628 2.13998 2.09692 1.90654 1.84420 1.84726 1.96560 1.96210 1.93029 1.90554 1.84818 1.84317 1.96379 1.96505 1.93015 2.12377 2.06172 2.09769 2.12375 2.09553 2.06390 2.07700 1.98850 2.21769 1.95570 2.07985 2.24763 1.97738 2.10267 2.20313 1.94615 1.89919 1.94633 1.89666 1.87757 1.89676 0.00045 -3.13752 0.00002 -3.14063 -0.02107 3.12864 3.12156 -0.01192 -1.40799 0.72776 2.76817 1.73260 -2.41484 -0.37443 1.43944 -2.73670 -0.69606 -1.70114 0.40590 2.44654 3.14086 0.00085 -0.00048 3.14011 -3.11861 0.01693 0.01521 -3.13244 3.11892 -0.01896 -0.01488 3.13042 3.06234 -1.17743 1.01726 0.91502 2.95844 -1.13006 -1.11445 0.92896 3.12365 -3.08067 -1.03406 1.16136 1.09532 -3.14126 -0.94584 -0.93527 1.11134 -2.97643 -0.00749 3.13843 3.13999 0.00273 0.00683 -3.13837 -3.13837 -0.00039 -0.00115 3.13603 -3.13762 -0.00045 0.00148 -3.13657 3.13809 0.00004 3.11289 -0.03051 -0.02344 3.11634 -0.00082 3.13672 -3.14068 -0.00314 1.04896 3.14078 -1.05035 -2.09157 0.00025 2.09231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000024 0.009085 0.001719 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.000135e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 17 18 19 19 19 12 13 17 18 6 7 8 16 18 9 10 12 20 21 13 22 23 14 24 15 25 14 15 16 26 27 28 29 30 31 17 32 19 33 34 35 1.8919 1.8918 1.7906 1.8544 1.4161 1.4724 1.4723 1.4175 1.3158 1.43 1.4288 1.5421 1.1053 1.1039 1.5422 1.1041 1.105 1.4047 1.0939 1.4051 1.094 1.4198 1.4204 1.4754 1.1 1.0994 1.0995 1.1001 1.096 1.0942 1.3922 1.0874 1.4998 1.1051 1.1016 1.1051 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 6 6 7 16 4 4 9 4 4 4 12 12 20 4 4 4 13 13 22 6 6 14 6 6 15 14 14 15 1 1 1 7 7 26 2 2 2 8 8 28 9 9 11 10 10 11 5 5 11 3 3 16 3 3 5 18 18 18 33 33 34 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 19 19 19 18 7 8 8 18 9 10 10 12 20 21 20 21 21 13 22 23 22 23 23 14 24 24 15 25 25 15 16 16 7 26 27 26 27 27 8 28 29 28 29 29 11 30 30 11 31 31 11 17 17 16 32 32 5 19 19 33 34 35 34 35 35 87.0691 120.8429 120.866 118.2911 113.6431 121.3035 121.5301 117.165 111.8971 110.6502 109.0104 109.4777 109.0472 106.6026 111.9872 109.0359 110.5048 109.0003 109.487 106.6698 121.1148 120.8699 118.0143 121.1081 120.8705 118.021 117.2407 122.6181 120.1405 109.2282 105.6729 105.8434 112.6083 112.4335 110.5942 109.1697 105.8948 105.6129 112.5269 112.5816 110.588 121.6831 118.1241 120.1923 121.6826 120.0616 118.2556 119.0022 113.9378 127.0599 112.0525 119.1772 128.77 113.2974 120.4837 126.2189 111.5005 108.7996 111.5123 108.6829 107.5806 108.6878 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 17 17 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 18 18 16 16 4 4 10 10 4 4 9 9 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 6 6 24 24 6 6 25 25 15 15 16 16 14 14 16 16 14 14 15 15 5 5 11 11 3 3 3 5 5 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 18 18 18 18 18 17 17 18 18 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 16 16 18 18 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 16 32 5 19 9 10 9 10 12 20 21 12 20 21 13 22 23 13 22 23 11 17 3 19 14 24 14 24 15 25 15 25 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 11 30 11 30 11 31 11 31 9 30 9 30 10 31 10 31 5 17 5 17 3 32 3 32 33 34 35 33 34 0.0219 -179.7847 0.0051 -179.9406 -1.2281 179.2051 178.8095 -0.7573 -80.7374 41.6419 158.5661 99.226 -138.3947 -21.4706 82.3501 -156.9373 -40.0003 -97.6133 23.0994 140.0364 179.9577 0.0488 -0.0306 179.9114 -178.7219 0.9131 0.8632 -179.5019 178.7464 -1.0457 -0.8376 179.3703 175.4887 -67.4355 58.3073 52.4427 169.5185 -64.7387 -63.8361 53.2397 178.9825 -176.5329 -59.269 66.5196 62.7339 -180.0023 -54.2137 -53.6043 63.6596 -170.5518 -0.4342 179.8064 179.9207 0.1613 0.3825 -179.8241 -179.8197 -0.0262 -0.0542 179.7003 -179.7555 -0.0009 0.08 -179.717 179.7891 -0.008 178.4117 -1.6927 -1.2811 178.6145 -0.0438 179.7396 -179.944 -0.1606 60.1002 179.954 -60.1788 -119.838 0.0158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 299.1341999999998 AuxInfo=1/0/N:19,14,15,9,10,12,13,7,8,17,18,11,6,16,1,2,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:35ClClSNN2C3CCC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s6;;s1s7;s2s8;s9s11;s10s11;s5s11;s3s16;s3s5;s18;s7;s7;s8;s8;s9;s10;s12;s12;s13;s13;s14;s15;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.304618 0.000000 10.381857 10.725494 0.000000 4.068198 4.068288 8.218187 0.000000 9.200806 8.392691 2.588183 6.519177 0.000000 4.773680 4.779280 6.806207 1.422236 5.125730 0.000000 2.691384 4.792644 8.977540 1.484310 7.527725 2.503501 0.000000 4.798143 2.691097 9.129930 1.484388 7.137439 2.503777 2.498660 0.000000 4.636433 6.076809 6.100606 2.462982 4.889745 1.414475 2.887584 3.797883 0.000000 6.070257 4.644832 6.316685 2.463705 4.279764 1.414867 3.797654 2.887729 2.435114 0.000000 6.928521 6.940269 3.996629 4.248030 2.481841 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4.916444 2.417431 3.683926 4.133492 0.000000 4.857619 2.430897 10.273459 2.849551 8.224817 3.793984 3.336024 2.211654 4.889129 4.210913 6.311869 3.246597 1.100110 6.021849 5.488969 7.693134 8.750451 9.504900 10.504982 4.422529 3.384735 2.506542 3.106188 5.111720 3.879890 2.503984 3.696820 1.808245 0.000000 6.113610 8.294273 4.569934 4.629892 4.185769 3.446238 4.924847 5.940129 2.150739 3.904718 2.186780 5.163666 6.576197 1.095987 3.428554 2.781943 2.788521 4.977320 6.468165 4.420829 5.967983 6.704018 6.069182 2.435113 4.998294 6.029014 4.395147 6.148453 6.896149 0.000000 8.266265 6.196214 5.038354 4.650413 2.479908 3.457455 5.954623 4.958479 3.902671 2.170706 2.164788 6.554335 5.216241 3.413893 1.094194 2.697320 4.089372 3.760353 4.608794 6.094950 6.731978 5.998038 4.448975 4.995852 2.467280 6.880904 6.095659 4.453560 6.071971 4.332772 0.000000 8.362725 10.044601 2.507401 6.741156 3.407061 5.416551 7.203126 7.915101 4.333509 5.397197 2.980577 7.422561 8.452683 2.976265 4.375030 2.239839 1.087427 3.578049 5.025156 6.705958 8.237546 8.769712 7.858604 4.748147 6.411756 8.227972 6.579779 7.846565 8.878077 2.313664 4.847197 0.000000 12.544077 11.250898 3.173287 9.700947 3.234933 8.336871 10.777981 10.235573 8.077573 7.355145 5.643806 11.062775 10.306430 6.848860 5.984769 4.349902 4.431420 2.164561 1.105061 10.691259 11.721073 11.293391 9.791946 8.976150 7.782088 11.487569 10.268747 9.365852 11.018185 6.984682 5.343366 5.413353 0.000000 12.071702 10.025980 3.845683 8.794685 2.632336 7.498225 10.004921 9.143224 7.497730 6.342353 5.060768 10.471496 9.267066 6.424508 5.037351 4.026261 4.598205 2.127850 1.101624 9.985723 10.853556 10.177633 8.561895 8.498697 6.598251 10.845472 9.811605 8.374102 10.093968 6.807389 4.193820 5.680290 1.792945 0.000000 12.743354 11.424752 3.174082 9.697004 3.235292 8.337181 10.781748 10.220016 8.086800 7.349338 5.644592 11.295531 10.528661 6.858644 5.976653 4.351012 4.432524 2.164701 1.105053 10.586733 11.662644 11.213224 9.649131 8.990239 7.771808 11.809516 10.597742 9.696622 11.333692 7.001616 5.326744 5.413433 1.783252 1.792993 0.000000 0.3825566 0.1052603 0.0844860 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 61170 LenC2= 10148 LenP2D= 31258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.44D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 221 221 221 221 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1969.29227121124 -1969.26242540422 0.029845807024 -1969.45884749213 -0.196422087912 -1969.02856820117 0.430279290964 -1969.58588342861 -0.557315227446 -1969.61593828010 -0.030054851484 -1969.61754438275 -0.001606102656 -1969.61762651100 -0.000082128247 -1969.61764741407 -0.000020903066 -1969.61764908079 -0.000001666719 -1969.61784084315 -0.000191762365 -1969.61784256049 -0.000001717339 -1969.61784154241 0.000001018084 -1969.61784286236 -0.000001319949 -1969.61784288961 -0.000000027251 -1969.61784289010 -0.000000000489 -1969.61784289020 -0.000000000100 -1969.61784289019 0.000000000005 -1969.61784289 18 1.963514642325e+03 -7.992634908232e+03 2.386278045606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. -4.66690831e-01 1.70440438e-01 1.41215492e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 17 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021815969 0.030986161 -0.007369141 0.017641863 -0.034139099 -0.003331853 -0.040176417 0.021461156 0.001777549 0.009056594 -0.001151308 -0.012310528 0.015939066 -0.002368651 0.002908756 0.015651306 -0.000859274 0.008603853 -0.005041580 -0.000856098 0.018439028 -0.004897500 0.003533297 0.018054936 0.002469153 0.004331784 0.000577474 0.002439737 -0.003471922 0.000243090 -0.009841616 0.001988222 -0.001062820 -0.017889407 -0.024342377 -0.005152449 -0.014931840 0.025458712 -0.008291461 -0.001370320 0.005373963 0.000588889 -0.006074344 -0.008157576 -0.001443906 0.009533246 -0.023966559 -0.006670663 0.006982147 0.005016701 0.001330210 0.008443210 0.002619630 0.002610696 -0.011028579 -0.018615632 -0.008552552 0.004809930 -0.004821265 -0.005271466 -0.005522244 -0.000169277 -0.004384187 -0.005412803 0.000410402 -0.004434548 0.005409823 0.003594839 -0.005843179 0.001310610 0.003122898 -0.000575940 0.000633744 -0.003110701 0.000118269 -0.001122973 0.008718408 0.003810910 0.002821219 -0.000909980 0.003413143 0.003133650 0.000958940 0.003330798 -0.002252107 -0.007894118 0.004799989 -0.001014364 0.002752047 -0.001199784 -0.001287183 0.001267621 -0.000543456 0.001024518 0.007203298 0.003738020 -0.001715527 0.001657438 -0.000878205 0.002508782 0.003494580 0.001627068 -0.002045763 0.000883741 0.001343460 0.040176417 0.010137464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1969.63934096894 -1969.63936713276 -0.000026163823 -1969.63936688221 0.000000250560 -1969.63936735933 -0.000000477129 -1969.63936738327 -0.000000023939 -1969.63936739739 -0.000000014114 -1969.63936739766 -0.000000000276 -1969.63936739773 -0.000000000070 -1969.63936739776 -0.000000000030 -1969.63936740 9 1.962711855162e+03 -7.917216718925e+03 2.349069895175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.696444 -100.695659 -88.120310 -14.044862 -14.008418 -9.974104 -9.967658 -9.967026 -9.960513 -9.960003 -9.959914 -9.947530 -9.931839 -9.915828 -9.912684 -9.912118 -9.910720 -9.908049 -9.905404 -9.175041 -9.174254 -7.721805 -7.000734 -6.999958 -6.987259 -6.987003 -6.986468 -6.986207 -5.743286 -5.739124 -5.733781 -0.891194 -0.890260 -0.784918 -0.783927 -0.772146 -0.731560 -0.723594 -0.704010 -0.691698 -0.678407 -0.654420 -0.625523 -0.587491 -0.585653 -0.560837 -0.539343 -0.522760 -0.499214 -0.488206 -0.462659 -0.457352 -0.439106 -0.430673 -0.421377 -0.416402 -0.399896 -0.398054 -0.392662 -0.383413 -0.381661 -0.374816 -0.369670 -0.361592 -0.358124 -0.355197 -0.346931 -0.340020 -0.335845 -0.331404 -0.320708 -0.302306 -0.280691 -0.264975 -0.262765 -0.262024 -0.260386 -0.253974 -0.231410 -0.228961 -0.221309 -0.174153 -0.070115 -0.048177 -0.041330 -0.035026 -0.028763 -0.014395 0.029469 0.042819 0.058045 0.064827 0.081427 0.085862 0.089918 0.105600 0.107339 0.109219 0.118280 0.120012 0.123446 0.140225 0.142155 0.145732 0.151147 0.154362 0.169243 0.170893 0.171620 0.175365 0.184069 0.198436 0.204672 0.213541 0.226079 0.230536 0.232303 0.237965 0.244001 0.250697 0.253655 0.260720 0.267839 0.280459 0.284173 0.288287 0.300646 0.314976 0.318273 0.325657 0.331929 0.333355 0.340463 0.346425 0.356046 0.359359 0.361774 0.367780 0.373233 0.378440 0.386099 0.391515 0.398338 0.409325 0.416694 0.424958 0.434579 0.440316 0.442561 0.452577 0.469861 0.475507 0.495209 0.504288 0.507348 0.526881 0.527700 0.553160 0.557159 0.573776 0.575944 0.605864 0.612569 0.628396 0.634436 0.638601 0.641067 0.667497 0.672013 0.680367 0.696003 0.707330 0.710494 0.721226 0.726213 0.753677 0.765757 0.787153 0.821362 0.839927 0.845931 0.878351 0.888534 0.890891 0.907962 0.913304 0.921658 0.946973 0.961433 0.977135 0.983755 0.987476 1.026616 1.043353 1.050084 1.052983 1.064216 1.093178 1.100599 1.110956 1.119658 1.135687 1.157693 1.180170 1.217742 1.222478 1.240737 1.256257 1.290299 1.328080 1.396679 1.435338 1.463300 1.496156 1.547991 5.084656 5.109586 5.208196 5.896683 5.897060 5.897729 5.901775 5.914525 5.919118 7.406525 8.644981 8.676268 22.295711 22.442028 22.466132 22.487960 22.501086 22.562375 22.574429 22.599278 22.616370 22.618733 22.636316 22.719969 22.753887 22.794297 31.534124 31.537905 191.659396 217.517333 217.553566 137.017148 137.017148 121.095936 22.047261 22.045408 15.955758 15.957604 15.957613 15.958070 15.957130 15.958093 15.954870 15.953785 15.953702 15.954198 15.955722 15.954090 15.954077 15.953957 21.398428 21.398434 18.392077 20.479932 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-0.07993 0.03918 -0.16330 -0.06302 0.02229 -0.05534 0.00926 -0.07948 0.00007 -0.00091 -0.00028 -0.00152 0.00177 0.00091 -0.06266 -0.00740 0.00089 -0.04992 -0.07654 0.00059 -0.00235 -0.00662 -0.00175 -0.00721 -0.02561 -0.04335 -0.09740 0.02104 0.01889 0.00370 -0.01140 -0.00103 -0.00053 -0.01265 -0.00152 0.00013 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|34 H 1S|2S|35 H 1S|2S 0.74383 1.22404 0.97400 1.01229 1.08179 0.92844 1.79742 1.78776 1.80218 0.22819 0.22891 0.22780 0.85052 0.72795 0.91113 0.87038 0.68487 0.97652 0.74383 1.22404 0.97400 1.01229 1.08190 0.92834 1.79984 1.78507 1.80244 0.22801 0.22912 0.22777 0.88140 0.69387 0.91439 0.91758 0.63100 0.98228 0.74108 1.22730 0.97836 1.00723 1.08923 0.86131 1.79589 1.79358 1.80557 0.21060 0.21099 0.20988 0.67472 0.64377 0.78823 0.45285 0.42562 0.84520 1.15910 0.83118 0.80562 0.73152 0.94067 0.92740 1.21922 0.06613 0.05452 0.44722 1.15976 0.83030 0.88731 0.73842 0.95933 1.09229 0.87589 -0.05586 0.26712 0.28243 1.17441 0.81408 0.76536 0.31750 0.82140 0.95028 0.79552 -0.08643 -0.19946 0.19400 1.17432 0.81423 0.73491 0.62701 0.90210 0.84465 0.89197 0.17084 0.11243 0.09667 1.17432 0.81423 0.73495 0.62739 0.93296 0.81562 0.88998 0.19126 0.09960 0.08977 1.17430 0.81405 0.74377 0.54401 0.92401 0.90869 0.80678 0.07891 0.10485 0.27780 1.17430 0.81404 0.74290 0.55206 0.91957 0.91415 0.80609 0.04796 0.11938 0.27930 1.17430 0.81388 0.75083 0.45626 0.89056 0.92262 0.80804 -0.09301 -0.31226 0.21317 1.17450 0.81406 0.73746 0.77181 0.90155 0.75427 0.92040 0.24190 0.13510 0.13810 1.17450 0.81406 0.73746 0.77173 0.93580 0.71884 0.92156 0.26675 0.11229 0.13604 1.17437 0.81395 0.74795 0.58111 0.92064 0.93334 0.76050 0.09538 0.12704 0.24283 1.17438 0.81394 0.75080 0.58652 0.92801 0.93943 0.74183 0.10502 0.15163 0.22941 1.17439 0.81395 0.76735 0.34223 0.91665 0.84182 0.82012 -0.20244 0.02668 0.21458 1.17435 0.81409 0.73829 0.73340 0.80961 0.96449 0.84328 0.09569 0.22939 0.31208 1.17459 0.81401 0.77293 0.51953 0.88998 0.83064 0.78857 0.02043 0.07519 0.26284 1.17417 0.81434 0.72511 0.71115 0.91085 0.89682 0.93367 0.19459 0.17374 0.19238 0.51186 0.23979 0.51336 0.24716 0.51325 0.24702 0.51171 0.23764 0.51797 0.24990 0.51777 0.24985 0.51190 0.22475 0.51088 0.19336 0.51077 0.19332 0.51197 0.22575 0.51795 0.26627 0.51186 0.21454 0.50788 0.22825 0.50531 0.25249 0.50448 0.23817 0.50531 0.25239 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 Cl Cl S N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.058039 -0.057179 0.238592 -0.182577 -0.036980 0.453357 -0.369135 -0.370076 -0.377164 -0.369756 0.375612 -0.589156 -0.589024 -0.397094 -0.420986 0.284676 -0.714651 -0.148711 -0.726818 0.248354 0.239480 0.239736 0.250652 0.232131 0.232379 0.263350 0.295759 0.295907 0.262280 0.215782 0.273592 0.263862 0.242195 0.257346 0.242302 0.00000 -4.22941374e-01 1.06047508e-01 7.46940836e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0750 0.2695 0.1899 1.1244 -129.7131 -143.2643 -136.5333 3.0673 4.4381 0.3878 6.7905 -6.7607 -0.0298 3.0673 4.4381 0.3878 -236.5133 -4.6509 35.8238 -125.3047 -59.3366 17.7917 -17.7966 -10.4016 27.4739 -6.8757 -11731.3516 -3240.9838 -365.3279 316.8933 151.4414 80.1260 -65.4036 -5.9739 -60.1145 -2861.8436 -2048.8726 -594.2170 -0.9374 59.5613 40.1545 0 -1969.6393674 7.216E-9 3.324E-5 5.0485605,-5.0264283,-0.0221322,2.2804453,3.2996169,0.2883332 C01 [X(C14H16Cl2N2S1)] -0.4229414 0.1060475 0.0746941 @ 0.000026089 0.000039771 -0.000016727 0.000020529 -0.000039258 -0.000005228 0.000084095 -0.000046378 -0.000002096 -0.000106501 0.000016372 0.000002478 0.000017666 0.000014415 -0.000000901 0.000078204 0.000018674 -0.000021509 0.000106767 0.000047359 -0.000029327 0.000052763 -0.000046346 -0.000052768 -0.000036897 0.000039390 0.000012903 -0.000025047 -0.000035818 0.000013026 0.000020729 -0.000045976 -0.000014979 -0.000032100 -0.000067675 0.000021037 0.000021877 0.000057342 0.000013086 -0.000011946 0.000011218 0.000000384 -0.000005706 0.000005665 0.000014311 0.000033587 0.000011536 0.000010590 -0.000084683 -0.000019407 -0.000018817 -0.000058436 -0.000004316 -0.000003418 0.000061442 0.000104205 0.000018345 0.000024719 -0.000028415 -0.000010873 -0.000020773 -0.000004810 0.000033246 -0.000022702 0.000027242 0.000024719 -0.000035751 0.000006104 0.000017718 -0.000009412 -0.000014281 -0.000032775 0.000012422 0.000010150 0.000009245 0.000001247 0.000026823 -0.000001608 -0.000029577 -0.000002696 0.000011413 0.000007480 0.000006426 0.000012968 -0.000008635 -0.000023261 0.000005108 -0.000003659 -0.000003702 -0.000012247 -0.000007176 0.000005447 0.000005053 -0.000025884 0.000007310 -0.000000130 -0.000007524 -0.000025449 -0.000006802 -0.000028801 -0.000026727 -0.000001214 -0.000008403 -0.000020934 0.000005787 299.1341999999998 AuxInfo=1/0/N:19,14,15,9,10,12,13,7,8,17,18,11,6,16,1,2,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:35ClClSNN2C3CCC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s6;;s1s7;s2s8;s9s11;s10s11;s5s11;s3s16;s3s5;s18;s7;s7;s8;s8;s9;s10;s12;s12;s13;s13;s14;s15;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000264932 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H16Cl2N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.1341999999998 0 1 AuxInfo=1/0/N:19,14,15,9,10,12,13,7,8,17,18,11,6,16,1,2,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:35ClClSNN2C3CCC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s6;;s1s7;s2s8;s9s11;s10s11;s5s11;s3s16;s3s5;s18;s7;s7;s8;s8;s9;s10;s12;s12;s13;s13;s14;s15;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28155.inp" -scrdir="/scratch/" chk=000264932-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 000264932 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 35 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000048 0.028041 0.008614 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.173159e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1635.7955788246 246 556 246 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.1341999999998 AuxInfo=1/0/N:19,14,15,9,10,12,13,7,8,17,18,11,6,16,1,2,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:35ClClSNN2C3CCC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s6;;s1s7;s2s8;s9s11;s10s11;s5s11;s3s16;s3s5;s18;s7;s7;s8;s8;s9;s10;s12;s12;s13;s13;s14;s15;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.082663 0.000000 10.603188 11.027160 0.000000 4.158262 4.158812 8.380781 0.000000 9.572260 8.624563 2.664646 6.568395 0.000000 4.913530 4.932238 6.968869 1.416117 5.186545 0.000000 2.806991 5.069024 9.142272 1.472430 7.633145 2.512265 0.000000 5.085805 2.805883 9.299507 1.472310 7.198709 2.512448 2.527978 0.000000 4.712734 6.308032 6.235930 2.480813 4.958806 1.429961 2.914409 3.830319 0.000000 6.283237 4.744369 6.451954 2.482527 4.280618 1.428772 3.830922 2.919040 2.439619 0.000000 7.116095 7.160491 4.095368 4.305356 2.492819 2.889361 5.214331 5.217492 2.466524 2.467461 0.000000 1.891902 5.479310 9.432202 2.497983 8.075906 3.264721 1.542142 3.443841 3.400612 4.539875 5.676271 0.000000 5.477721 1.891769 9.687560 2.499220 7.494775 3.281305 3.430192 1.542153 4.565590 3.418088 5.708014 3.732367 0.000000 5.928603 7.268899 4.840444 3.765778 3.808427 2.468567 4.318975 4.980653 1.404672 2.809043 1.419766 4.698761 5.605624 0.000000 7.232804 5.971716 5.113479 3.767043 2.876020 2.467839 4.979938 4.323844 2.808500 1.405122 1.420396 5.574033 4.724192 2.424748 0.000000 8.416091 8.440208 2.648839 5.780463 1.417549 4.364492 6.660911 6.652369 3.829214 3.809746 1.475364 7.055774 7.073447 2.539812 2.509725 0.000000 8.831572 9.695151 1.790558 6.726919 2.355693 5.333914 7.398669 7.755886 4.484771 5.029408 2.567249 7.691757 8.224024 3.081057 3.825995 1.392236 0.000000 10.671989 9.908742 1.854394 7.844575 1.315840 6.448087 8.854082 8.511258 6.089345 5.592593 3.647928 9.249873 8.793671 4.827922 4.187513 2.288441 2.511040 0.000000 12.053240 10.655640 2.917158 9.031682 2.512541 7.671672 10.138131 9.542733 7.463108 6.657376 4.997566 10.556170 9.734438 6.259605 5.279002 3.737428 3.982392 1.499769 0.000000 2.903030 6.055514 8.784655 2.130198 7.515850 2.714332 1.105333 3.362993 2.653106 4.103957 5.049148 2.176399 4.429791 3.983299 5.060872 6.427782 7.014774 8.673158 10.021118 0.000000 3.002320 4.901617 10.148806 2.108420 8.553607 3.387225 1.103857 2.579068 3.951141 4.572901 6.180831 2.169744 3.551566 5.348792 5.820674 7.639189 8.417104 9.797104 11.043004 1.771305 0.000000 4.945152 2.989683 10.262049 2.108844 8.218969 3.383762 2.585204 1.104128 4.564975 3.953019 6.176595 3.589922 2.169347 5.812817 5.348936 7.625690 8.679551 9.526943 10.573374 3.421722 2.155529 0.000000 6.072283 2.912040 9.024710 2.128030 6.786112 2.703355 3.368794 1.105008 4.089321 2.649127 5.037910 4.437831 2.176286 5.045921 3.977168 6.396685 7.584284 8.094140 9.031005 3.998493 3.435741 1.772036 0.000000 3.866359 6.794809 6.904391 2.740506 5.915455 2.201522 2.575417 4.207300 1.093930 3.445719 3.438572 2.904542 4.990143 2.147849 3.901799 4.686717 5.116455 6.973894 8.393687 2.056509 3.615601 4.741234 4.654870 0.000000 6.777003 3.894283 7.251427 2.743863 4.873260 2.200539 4.210356 2.582935 3.445995 1.094032 3.439654 4.966161 2.909410 3.902434 2.148409 4.657934 5.955764 6.182295 7.073791 4.671451 4.752555 3.624194 2.065073 4.376560 0.000000 2.431798 4.867708 10.102328 2.855495 8.576733 3.783703 2.211879 3.363489 4.201339 4.867433 6.285366 1.099985 3.251243 5.470415 5.994117 7.673410 8.409992 9.781035 11.014189 3.105427 2.501689 3.446327 4.444357 3.882452 5.089748 0.000000 2.433848 5.936971 8.593860 2.782903 7.383507 3.060312 2.209257 3.917811 2.889641 4.278060 5.025767 1.099383 4.081841 4.014400 5.099555 6.319789 6.873775 8.499967 9.829187 2.577746 3.103700 4.319699 4.806973 2.420409 4.868907 1.808135 0.000000 5.929085 2.434526 8.913896 2.793117 6.682424 3.091860 3.913409 2.210493 4.326068 2.915706 5.077678 4.075659 1.099476 5.155196 4.052632 6.353444 7.536402 7.957139 8.851302 4.817148 4.292408 3.104422 2.572155 4.916444 2.417430 3.683926 4.133492 0.000000 4.857618 2.430897 10.273460 2.849551 8.224817 3.793984 3.336025 2.211654 4.889129 4.210914 6.311870 3.246598 1.100110 6.021849 5.488969 7.693135 8.750451 9.504900 10.504982 4.422530 3.384736 2.506542 3.106188 5.111720 3.879890 2.503984 3.696820 1.808245 0.000000 6.113609 8.294273 4.569936 4.629891 4.185769 3.446237 4.924846 5.940129 2.150739 3.904719 2.186780 5.163665 6.576197 1.095987 3.428555 2.781944 2.788521 4.977321 6.468166 4.420829 5.967982 6.704018 6.069182 2.435113 4.998294 6.029014 4.395147 6.148453 6.896149 0.000000 8.266265 6.196215 5.038354 4.650413 2.479909 3.457455 5.954623 4.958479 3.902671 2.170705 2.164788 6.554336 5.216241 3.413893 1.094193 2.697320 4.089373 3.760353 4.608794 6.094950 6.731979 5.998038 4.448974 4.995853 2.467280 6.880904 6.095659 4.453560 6.071971 4.332772 0.000000 8.362725 10.044601 2.507401 6.741156 3.407061 5.416551 7.203126 7.915101 4.333509 5.397197 2.980577 7.422561 8.452682 2.976265 4.375030 2.239839 1.087426 3.578049 5.025156 6.705958 8.237546 8.769712 7.858604 4.748148 6.411756 8.227972 6.579778 7.846565 8.878078 2.313665 4.847197 0.000000 12.544077 11.250899 3.173286 9.700947 3.234933 8.336872 10.777981 10.235574 8.077574 7.355145 5.643806 11.062775 10.306430 6.848861 5.984769 4.349902 4.431420 2.164561 1.105061 10.691260 11.721074 11.293391 9.791946 8.976150 7.782089 11.487569 10.268748 9.365853 11.018186 6.984682 5.343366 5.413353 0.000000 12.071702 10.025981 3.845683 8.794685 2.632336 7.498226 10.004920 9.143224 7.497730 6.342352 5.060768 10.471497 9.267066 6.424507 5.037351 4.026261 4.598205 2.127849 1.101624 9.985723 10.853556 10.177632 8.561894 8.498697 6.598251 10.845472 9.811605 8.374102 10.093968 6.807390 4.193819 5.680290 1.792945 0.000000 12.743353 11.424752 3.174082 9.697004 3.235292 8.337181 10.781747 10.220016 8.086800 7.349338 5.644592 11.295532 10.528660 6.858644 5.976652 4.351012 4.432524 2.164702 1.105053 10.586733 11.662644 11.213224 9.649130 8.990239 7.771808 11.809516 10.597742 9.696622 11.333692 7.001617 5.326744 5.413434 1.783252 1.792993 0.000000 C14H16Cl2N2S 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 0 299.1341999999998 AuxInfo=1/0/N:19,14,15,9,10,12,13,7,8,17,18,11,6,16,1,2,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,17.2/rA:35ClClSNN2C3CCC3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s6;;s1s7;s2s8;s9s11;s10s11;s5s11;s3s16;s3s5;s18;s7;s7;s8;s8;s9;s10;s12;s12;s13;s13;s14;s15;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3825566 0.1052603 0.0844860 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= 12561 NPrTT= 61170 LenC2= 10148 LenP2D= 31258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.44D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 221 221 221 221 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1969.31794839829 -1969.23646084707 0.081487551220 -1969.46841759437 -0.231956747307 -1969.01540023312 0.453017361250 -1969.60148454849 -0.586084315365 -1969.63521840368 -0.033733855186 -1969.63890371394 -0.003685310260 -1969.63915565883 -0.000251944898 -1969.63920282141 -0.000047162577 -1969.63920685218 -0.000004030769 -1969.63939825769 -0.000191405508 -1969.63939826584 -0.000000008151 -1969.63939853673 -0.000000270896 -1969.63939894842 -0.000000411686 -1969.63939900712 -0.000000058700 -1969.63939900906 -0.000000001944 -1969.63939900941 -0.000000000346 -1969.63939900939 0.000000000020 -1969.63939900945 -0.000000000066 -1969.63939901 19 1.962711692432e+03 -7.917216313424e+03 2.349069643159e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062777. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 8.26D+02 1.88D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.14D+02 2.23D+00. 105 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.06D+00 1.12D-01. 105 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.62D-03 5.20D-03. 78 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.66D-07 7.34D-05. 10 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.28D-11 5.99D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 4.70D-15 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 510 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.906 -4.967 223.672 -13.494 0.099 102.761 588.472 -44.736 457.112 -37.825 3.755 161.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2694S Mon Mar 5 20:02:23 2018 -100.69645 -100.69566 -88.12031 -14.04487 -14.00842 -9.97410 -9.96766 -9.96703 -9.96052 -9.96001 -9.95992 -9.94753 -9.93184 -9.91583 -9.91269 -9.91212 -9.91072 -9.90805 -9.90541 -9.17505 -9.17426 -7.72180 -7.00074 -6.99996 -6.98727 -6.98701 -6.98647 -6.98621 -5.74329 -5.73912 -5.73378 -0.89119 -0.89026 -0.78492 -0.78393 -0.77215 -0.73156 -0.72359 -0.70401 -0.69170 -0.67841 -0.65442 -0.62552 -0.58749 -0.58565 -0.56084 -0.53934 -0.52276 -0.49921 -0.48821 -0.46266 -0.45735 -0.43911 -0.43067 -0.42138 -0.41640 -0.39990 -0.39805 -0.39266 -0.38341 -0.38166 -0.37482 -0.36967 -0.36159 -0.35813 -0.35520 -0.34693 -0.34002 -0.33584 -0.33141 -0.32071 -0.30231 -0.28069 -0.26498 -0.26277 -0.26203 -0.26039 -0.25397 -0.23141 -0.22896 -0.22131 -0.17415 -0.07012 -0.04818 -0.04134 -0.03502 -0.02877 -0.01440 0.02947 0.04282 0.05804 0.06483 0.08143 0.08586 0.08992 0.10559 0.10734 0.10922 0.11828 0.12001 0.12344 0.14022 0.14215 0.14573 0.15115 0.15436 0.16924 0.17089 0.17162 0.17536 0.18407 0.19844 0.20467 0.21354 0.22608 0.23053 0.23230 0.23796 0.24400 0.25069 0.25365 0.26071 0.26784 0.28044 0.28418 0.28828 0.30065 0.31496 0.31827 0.32566 0.33193 0.33334 0.34046 0.34642 0.35605 0.35936 0.36177 0.36777 0.37323 0.37844 0.38608 0.39151 0.39833 0.40931 0.41669 0.42495 0.43458 0.44031 0.44256 0.45257 0.46985 0.47550 0.49520 0.50430 0.50735 0.52688 0.52770 0.55315 0.55716 0.57378 0.57595 0.60585 0.61258 0.62839 0.63444 0.63861 0.64107 0.66750 0.67201 0.68036 0.69599 0.70733 0.71049 0.72123 0.72621 0.75367 0.76575 0.78715 0.82137 0.83993 0.84593 0.87835 0.88853 0.89089 0.90795 0.91330 0.92167 0.94697 0.96142 0.97713 0.98375 0.98747 1.02660 1.04334 1.05008 1.05298 1.06421 1.09318 1.10060 1.11095 1.11965 1.13569 1.15767 1.18015 1.21774 1.22247 1.24074 1.25626 1.29031 1.32807 1.39668 1.43534 1.46329 1.49616 1.54801 5.08466 5.10958 5.20820 5.89671 5.89705 5.89772 5.90176 5.91451 5.91910 7.40653 8.64498 8.67626 22.29571 22.44203 22.46613 22.48796 22.50108 22.56237 22.57442 22.59928 22.61637 22.61873 22.63631 22.71997 22.75388 22.79429 31.53412 31.53790 191.65940 217.51733 217.55356 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 Cl Cl S N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.058041 -0.057177 0.238560 -0.182562 -0.036987 0.453259 -0.369125 -0.370171 -0.377225 -0.369644 0.375559 -0.589111 -0.589074 -0.397031 -0.420947 0.284667 -0.714667 -0.148674 -0.726826 0.248340 0.239490 0.239775 0.250674 0.232152 0.232384 0.263348 0.295748 0.295934 0.262289 0.215780 0.273591 0.263863 0.242196 0.257347 0.242304 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 Cl S N N C C C C C C C C C C C C C C -0.058041 -0.057177 0.238560 -0.182562 -0.036987 0.453259 0.118705 0.120278 -0.145072 -0.137260 0.375559 -0.030014 -0.030851 -0.181250 -0.147356 0.284667 -0.450804 -0.148674 0.015021 0.00000 4.24432906e-01 -1.02926818e-01 7.07683634e-02 3.52905736e+02 -4.96735171e+00 2.23672036e+02 -1.34937996e+01 9.87095995e-02 1.02760565e+02 -1.4896 -0.0012 0.0009 0.0017 3.6726 7.8527 17.5105 29.4089 32.3655 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4542 29.4020 32.3025 38.4355 49.0044 62.6220 74.1984 90.6316 114.9032 121.4770 173.5178 196.6497 204.4384 231.1388 241.6826 257.0580 265.0130 312.7016 324.0819 389.1833 414.1949 425.1622 443.0421 493.8642 523.9368 528.8250 549.2810 572.1961 589.1599 637.5748 675.9876 678.2817 681.6462 729.8791 748.5815 768.1396 777.8471 790.3868 801.9932 812.9227 835.6226 874.3056 944.8913 950.8134 964.1123 980.6735 996.9576 999.6393 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