Gaussian 09 GINC-KIMIK2023 CBGUSER 000145981 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 331.1113999999998 0 1 AuxInfo=1/0/N:22,23,20,21,17,14,15,9,11,18,8,16,10,6,7,19,13,12,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,23.1/rA:35ClClO1NN2C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s4s6;s8;s5s7;s3s4s7;s5s10;s8;s10;s13;s14;s1s15s17;s2s16;s16;s19;s20;s21s22;s9;s9;s11;s11;s4;s14;s15;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7906.inp" -scrdir="/scratch/" chk=000145981.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000145981 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 16 14 14 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 34.9688527 34.9688527 15.9949146 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 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 3 3 0 2 2 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 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 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 13 14 14 15 15 16 16 17 17 19 20 20 21 21 22 22 23 18 19 12 9 12 28 11 13 7 8 9 11 12 10 14 24 25 13 15 26 27 16 17 29 18 30 19 20 18 31 21 22 32 23 33 23 34 35 1.7207 1.7271 1.219 1.4369 1.3863 1.0151 1.4557 1.2913 1.3392 1.4667 1.4908 1.4798 1.4747 1.413 1.4062 1.0931 1.0927 1.5039 1.4064 1.0968 1.0954 1.4934 1.3959 1.0876 1.3931 1.085 1.3901 1.3903 1.389 1.0871 1.3949 1.3949 1.0869 1.3949 1.0871 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 11 7 7 8 6 6 11 6 6 10 4 4 4 6 6 24 8 8 13 5 5 5 7 7 26 3 3 4 5 5 10 8 8 17 10 10 18 13 13 19 14 14 18 1 1 15 2 2 16 16 16 22 19 19 23 20 20 23 21 21 22 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 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 12 28 28 13 8 9 9 11 12 12 10 14 14 6 24 25 24 25 25 13 15 15 7 26 27 26 27 27 4 7 7 10 16 16 17 29 29 18 30 30 19 20 20 18 31 31 15 17 17 16 21 21 22 32 32 23 33 33 23 34 34 22 35 35 112.6408 123.8487 123.5079 121.3717 122.418 112.7785 124.7069 126.8216 107.0482 126.1268 122.7635 118.8873 118.3411 101.0517 109.0301 108.4132 112.9213 113.7928 111.0062 122.9584 119.8375 117.1706 110.1122 111.1145 108.0715 111.3505 110.1009 105.9608 128.2241 125.339 106.4369 125.9813 116.0495 117.9612 121.2231 121.0254 117.7347 120.6531 121.3703 117.9764 121.6082 117.7179 120.674 120.0379 119.1015 120.8562 120.0943 120.0584 119.8465 121.8187 118.5161 119.6652 119.663 121.1792 119.1526 119.9959 120.9217 119.0823 119.9942 120.0094 119.9961 120.0077 120.0038 119.9885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 28 28 28 9 9 28 28 13 13 13 11 11 8 8 9 9 7 7 9 9 7 7 7 8 8 8 6 6 6 12 12 12 6 6 11 11 6 6 14 14 6 6 10 10 8 8 15 15 8 8 13 13 5 5 10 10 8 8 29 29 10 10 30 30 13 13 20 20 13 13 19 19 14 14 31 31 2 2 16 16 16 16 32 32 19 19 33 33 20 20 34 34 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 9 9 9 12 12 12 12 11 11 11 13 13 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 24 25 6 24 25 3 7 3 7 7 26 27 10 16 11 12 11 12 10 14 10 14 4 24 25 4 24 25 5 26 27 5 26 27 3 4 3 4 13 15 13 15 17 29 17 29 5 16 5 16 18 30 18 30 19 20 19 20 18 31 18 31 1 17 1 17 2 21 2 21 22 32 22 32 1 15 1 15 23 33 23 33 23 34 23 34 22 35 22 35 21 35 21 35 -1.5396 -120.6921 118.3452 179.0351 59.8827 -61.0801 -179.5735 0.5183 -0.146 179.9458 -62.1027 61.7477 177.6011 -0.5832 178.3644 2.1159 -178.5241 178.696 -1.9439 -33.9287 145.0169 149.9075 -31.1469 2.1612 118.4756 -113.8053 178.6493 -65.0362 62.6828 61.4948 -62.2185 -179.4411 -117.7477 118.539 1.3164 -179.0239 0.8877 0.3418 -179.7466 -6.1701 175.9967 174.8789 -2.9543 -177.0754 1.3989 1.9171 -179.6085 43.3995 -135.53 -138.7131 42.3574 2.0504 -177.8329 -175.9061 4.2107 -89.0306 90.9667 90.0052 -89.9975 0.0879 179.3311 -178.435 0.8082 179.6464 -0.0099 -0.4664 179.8773 -0.0332 -179.9903 179.9696 0.0125 179.9964 -0.8419 -0.0063 179.1554 179.2809 -1.0627 0.0512 179.7076 -179.9597 0.0294 -0.0013 179.9879 -0.0112 179.818 -179.19 0.6392 -0.0161 -179.9613 179.9946 0.0494 0.0223 179.9675 -179.8069 0.1383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 210 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= 14535 NPrTT= 73670 LenC2= 12646 LenP2D= 39976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.78D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00637 0.01001 0.01245 0.01380 0.01469 0.01549 0.01621 0.01670 0.01695 0.01782 0.01844 0.01941 0.02071 0.02085 0.02114 0.02155 0.02157 0.02157 0.02159 0.02169 0.02186 0.02187 0.02199 0.02210 0.02225 0.02410 0.02961 0.03580 0.05428 0.06860 0.07346 0.07746 0.08672 0.09515 0.11306 0.11827 0.15300 0.15800 0.15939 0.15995 0.16000 0.16002 0.16007 0.16030 0.18655 0.19971 0.21741 0.22019 0.22482 0.22656 0.22818 0.23457 0.23935 0.24370 0.24759 0.24864 0.24998 0.25041 0.25154 0.25416 0.27744 0.29186 0.31855 0.32273 0.32541 0.33199 0.34040 0.34196 0.34318 0.34468 0.34505 0.34577 0.35083 0.35113 0.35150 0.35162 0.35216 0.35271 0.35389 0.35439 0.36292 0.39582 0.39984 0.41348 0.42423 0.43201 0.44137 0.45152 0.45417 0.45599 0.45986 0.46195 0.46550 0.46936 0.48468 0.49361 0.53282 0.67195 0.93474 RFO step: Lambda=-1.05478772D-07. 1 2 0.00064407 0.00000025 0.00000055 0.00000054 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 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 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 3.44081 3.46026 2.38516 2.77116 2.64984 1.92492 2.82329 2.48140 2.59161 2.76680 2.88566 2.83617 2.83237 2.72089 2.69072 2.09541 2.09664 2.85142 2.68633 2.10184 2.08200 2.85082 2.65708 2.06985 2.64887 2.06653 2.67690 2.68755 2.66411 2.06629 2.66136 2.66300 2.06803 2.66952 2.06676 2.67218 2.06880 2.06938 1.97519 2.16942 2.13857 2.08383 2.18595 1.90938 2.18772 2.18445 1.92215 2.17656 2.11996 2.09224 2.07094 1.78681 1.95690 1.94725 1.93802 1.95590 1.87971 2.16001 2.07680 2.04365 1.92920 1.91772 1.88510 1.91699 1.91651 1.89779 2.21189 2.24003 1.83119 2.23505 2.00262 2.04446 2.12873 2.08398 2.07006 2.09992 2.08915 2.09399 2.17626 2.06438 2.04209 2.06381 2.11338 2.10598 2.08111 2.07790 2.12410 2.10760 2.03745 2.13691 2.12225 2.05099 2.10985 2.08103 2.09194 2.11013 2.09183 2.09283 2.09851 2.09192 2.08606 2.10514 -0.00317 -2.08146 2.09156 3.13317 1.05488 -1.05528 -3.13169 -0.00267 0.01505 -3.13911 -1.08988 1.02862 3.09628 0.00588 -3.08429 -0.00096 -3.13489 3.12339 -0.01054 -0.54373 2.60829 2.61781 -0.51337 0.00842 2.09993 -2.08028 3.13275 -1.05893 1.04405 1.09505 -1.02389 -3.11005 -2.05530 2.10895 0.02279 3.13706 0.00831 0.00309 -3.12566 -0.12792 3.09537 3.00338 -0.05652 -3.09023 0.01991 0.06149 -3.11156 0.74169 -2.45238 -2.48017 0.60894 0.00884 3.13385 -3.05647 0.06854 -2.25930 0.84838 0.92779 -2.24772 -0.01681 3.11807 -3.12719 0.00769 -3.11732 0.03740 0.04090 -3.08756 0.04267 3.12939 -3.06539 0.02132 -3.13506 -0.00793 -0.02477 3.10236 3.12114 -0.03356 -0.01377 3.11471 3.08769 -0.03988 -0.00111 -3.12867 0.00815 -3.13657 -3.11849 0.01996 -0.01650 3.13774 3.11091 -0.01803 0.01307 -3.14131 -3.12538 0.00343 0.00004 0.00004 0.00002 -0.00004 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00091 0.00039 -0.00023 0.00045 -0.00017 -0.00017 -0.00005 -0.00009 0.00003 0.00002 -0.00001 -0.00005 -0.00009 0.00062 -0.00025 0.00050 -0.00037 0.00001 -0.00006 0.00013 0.00006 -0.00046 -0.00050 0.00029 0.00026 0.00004 0.00005 0.00008 0.00009 -0.00009 -0.00002 -0.00002 0.00004 0.00026 -0.00001 0.00030 0.00003 -0.00002 -0.00012 -0.00005 -0.00015 0.00006 0.00000 0.00005 -0.00001 -0.00025 -0.00031 0.00001 -0.00006 0.00003 -0.00006 0.00013 0.00005 -0.00003 -0.00014 0.00003 -0.00008 0.00001 0.00013 0.00010 0.00022 0.00010 0.00013 0.00007 -0.00006 0.00001 0.00000 0.00006 0.00001 0.00004 -0.00008 0.00003 0.00006 -0.00016 0.00007 0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00001 -0.00003 -0.00006 -0.00005 0.00001 -0.00006 0.00000 0.00005 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00020 0.00000 -0.00004 0.00005 -0.00032 0.00003 0.00029 -0.00003 0.00003 0.00000 -0.00001 0.00006 0.00004 -0.00006 0.00006 -0.00009 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0.00012 -0.00029 -0.00017 -0.00002 -0.00012 0.00009 -0.00001 -0.00044 -0.00050 0.00023 0.00017 0.00036 0.00010 0.00023 -0.00002 -0.00017 -0.00017 -0.00011 -0.00010 -0.00012 -0.00012 0.00014 0.00014 3.44091 3.46040 2.38523 2.77111 2.64985 1.92492 2.82334 2.48141 2.59165 2.76672 2.88569 2.83623 2.83221 2.72096 2.69072 2.09544 2.09665 2.85139 2.68633 2.10183 2.08197 2.85075 2.65703 2.06986 2.64882 2.06653 2.67695 2.68753 2.66414 2.06629 2.66136 2.66296 2.06805 2.66952 2.06675 2.67217 2.06880 2.06938 1.97520 2.16941 2.13856 2.08363 2.18595 1.90934 2.18777 2.18413 1.92219 2.17684 2.11993 2.09227 2.07094 1.78680 1.95696 1.94729 1.93796 1.95596 1.87963 2.15993 2.07678 2.04376 1.92897 1.91776 1.88514 1.91683 1.91664 1.89799 2.21184 2.24008 1.83120 2.23496 2.00248 2.04465 2.12874 2.08392 2.07011 2.09990 2.08911 2.09405 2.17649 2.06418 2.04203 2.06378 2.11344 2.10595 2.08110 2.07786 2.12415 2.10770 2.03731 2.13692 2.12231 2.05088 2.10990 2.08104 2.09185 2.11021 2.09182 2.09288 2.09848 2.09191 2.08611 2.10509 -0.00327 -2.08151 2.09156 3.13297 1.05474 -1.05539 -3.13214 -0.00243 0.01469 -3.13878 -1.09045 1.02773 3.09567 0.00580 -3.08352 -0.00136 -3.13515 3.12350 -0.01029 -0.54381 2.60831 2.61713 -0.51393 0.00831 2.09986 -2.08046 3.13315 -1.05849 1.04438 1.09589 -1.02283 -3.10922 -2.05462 2.10984 0.02346 3.13746 0.00801 0.00363 -3.12582 -0.12790 3.09527 3.00329 -0.05673 -3.09025 0.01982 0.06158 -3.11154 0.74197 -2.45298 -2.47977 0.60847 0.00901 3.13394 -3.05641 0.06853 -2.25968 0.84767 0.92816 -2.24767 -0.01673 3.11804 -3.12704 0.00773 -3.11742 0.03740 0.04087 -3.08749 0.04305 3.12906 -3.06469 0.02132 -3.13506 -0.00781 -0.02506 3.10219 3.12112 -0.03368 -0.01368 3.11471 3.08725 -0.04038 -0.00087 -3.12850 0.00851 -3.13647 -3.11826 0.01994 -0.01667 3.13757 3.11081 -0.01814 0.01295 -3.14143 -3.12524 0.00357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000016 0.002109 0.000644 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.763732e-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 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 13 14 14 15 15 16 16 17 17 19 20 20 21 21 22 22 23 18 19 12 9 12 28 11 13 7 8 9 11 12 10 14 24 25 13 15 26 27 16 17 29 18 30 19 20 18 31 21 22 32 23 33 23 34 35 1.8208 1.8311 1.2622 1.4664 1.4022 1.0186 1.494 1.3131 1.3714 1.4641 1.527 1.5008 1.4988 1.4398 1.4239 1.1088 1.1095 1.5089 1.4215 1.1122 1.1017 1.5086 1.4061 1.0953 1.4017 1.0936 1.4166 1.4222 1.4098 1.0934 1.4083 1.4092 1.0944 1.4127 1.0937 1.4141 1.0948 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 12 11 7 7 8 6 6 11 6 6 10 4 4 4 6 6 24 8 8 13 5 5 5 7 7 26 3 3 4 5 5 10 8 8 17 10 10 18 13 13 19 14 14 18 1 1 15 2 2 16 16 16 22 19 19 23 20 20 23 21 21 22 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 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 12 28 28 13 8 9 9 11 12 12 10 14 14 6 24 25 24 25 25 13 15 15 7 26 27 26 27 27 4 7 7 10 16 16 17 29 29 18 30 30 19 20 20 18 31 31 15 17 17 16 21 21 22 32 32 23 33 33 23 34 34 22 35 35 113.1699 124.2985 122.5308 119.3949 125.2456 109.3992 125.3472 125.1596 110.1313 124.7075 121.4645 119.8768 118.6561 102.3769 112.1221 111.5689 111.0406 112.0647 107.6997 123.7594 118.9917 117.0927 110.5353 109.877 108.0085 109.8357 109.8079 108.7352 126.732 128.3441 104.9195 128.0587 114.7416 117.1388 121.9674 119.4033 118.6054 120.3167 119.6997 119.9769 124.6903 118.2801 117.0029 118.2474 121.0878 120.6637 119.239 119.0548 121.7021 120.7565 116.7374 122.436 121.5961 117.5131 120.8856 119.2344 119.8592 120.9015 119.8532 119.9106 120.236 119.858 119.5223 120.6158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 12 12 28 28 28 9 9 28 28 13 13 13 11 11 8 8 9 9 7 7 9 9 7 7 7 8 8 8 6 6 6 12 12 12 6 6 11 11 6 6 14 14 6 6 10 10 8 8 15 15 8 8 13 13 5 5 10 10 8 8 29 29 10 10 30 30 13 13 20 20 13 13 19 19 14 14 31 31 2 2 16 16 16 16 32 32 19 19 33 33 20 20 34 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 9 9 9 12 12 12 12 11 11 11 13 13 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 24 25 6 24 25 3 7 3 7 7 26 27 10 16 11 12 11 12 10 14 10 14 4 24 25 4 24 25 5 26 27 5 26 27 3 4 3 4 13 15 13 15 17 29 17 29 5 16 5 16 18 30 18 30 19 20 19 20 18 31 18 31 1 17 1 17 2 21 2 21 22 32 22 32 1 15 1 15 23 33 23 33 23 34 23 34 22 35 22 35 21 35 21 -0.1818 -119.2589 119.8377 179.5172 60.4401 -60.4633 -179.4329 -0.1529 0.8621 -179.8579 -62.4456 58.9357 177.4037 0.3369 -176.7167 -0.0552 -179.6159 178.9568 -0.6038 -31.1532 149.4438 149.9893 -29.4137 0.4824 120.3169 -119.1913 179.4932 -60.6723 59.8195 62.7415 -58.6643 -178.1925 -117.7603 120.8339 1.3057 179.7403 0.4761 0.1773 -179.087 -7.3294 177.3517 172.0807 -3.2381 -177.0573 1.1407 3.5229 -178.279 42.4957 -140.5112 -142.1033 34.8897 0.5064 179.5564 -175.1227 3.9273 -129.4482 48.6083 53.1584 -128.785 -0.963 178.6525 -179.1749 0.4406 -178.6092 2.1431 2.3434 -176.9043 2.4449 179.3009 -175.6341 1.2218 -179.6257 -0.4544 -1.4192 177.7521 178.8281 -1.9229 -0.7891 178.4599 176.9114 -2.2849 -0.0634 -179.2597 0.4671 -179.7125 -178.6765 1.1439 -0.9454 179.7792 178.2422 -1.0332 0.7488 -179.9838 -179.071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.1113999999998 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0.81402 0.75307 0.50842 0.90301 0.80812 0.92186 -0.03307 0.21265 0.17290 1.17437 0.81410 0.75419 0.51843 0.93372 0.79264 0.90245 0.10783 0.17643 0.08218 1.17438 0.81412 0.75634 0.52114 0.93766 0.79508 0.89245 0.12554 0.19663 0.01620 0.51347 0.22637 0.51568 0.24412 0.51248 0.25781 0.51337 0.20064 0.49157 0.18285 0.51960 0.24248 0.51687 0.20267 0.51565 0.22568 0.51905 0.21708 0.51581 0.22859 0.51993 0.23995 0.51911 0.24075 0.7525 4.5177 2.4420 5.1903 -129.9122 -158.5567 -139.1214 -21.2476 -14.4455 -5.0865 12.6179 -16.0266 3.4087 -21.2476 -14.4455 -5.0865 -0.3475 -12.3187 -39.9701 -0.9769 6.6431 48.0608 -26.2872 -22.0074 20.8844 0.5460 -4996.1321 -4136.0163 -1045.2013 -485.8786 -307.9232 -327.8430 101.0971 -19.3979 78.2630 -1717.5430 -985.6713 -863.9359 -97.2228 -30.6706 -55.3295 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 0 331.1113999999998 AuxInfo=1/0/N:22,23,20,21,17,14,15,9,11,18,8,16,10,6,7,19,13,12,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,23.1/rA:35ClClO1NN2C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s4s6;s8;s5s7;s3s4s7;s5s10;s8;s10;s13;s14;s1s15s17;s2s16;s16;s19;s20;s21s22;s9;s9;s11;s11;s4;s14;s15;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.363011 0.000000 9.475192 6.925845 0.000000 8.370124 5.939867 2.382510 0.000000 6.446442 4.245750 4.169231 4.603533 0.000000 6.110473 4.365424 3.573654 2.332851 3.114469 0.000000 6.989600 5.001897 2.487331 2.301077 2.461244 1.371421 0.000000 4.647867 3.761685 4.943534 3.758490 3.225204 1.464127 2.518323 0.000000 7.104727 5.052036 3.611560 1.466437 4.468828 1.527028 2.367229 2.657517 0.000000 4.120744 3.230197 5.523543 4.817149 2.538486 2.533279 3.074258 1.439830 3.913221 0.000000 6.877118 5.250532 3.145884 3.750896 1.494019 2.550265 1.500837 3.080768 3.825907 2.978774 0.000000 8.377972 5.968446 1.262174 1.402234 3.655987 2.354184 1.498826 3.773644 2.394750 4.511967 2.657191 0.000000 5.276560 3.229335 5.112043 4.978843 1.313101 3.046780 2.983079 2.600872 4.452097 1.508907 2.425310 4.343373 0.000000 4.094925 4.376222 6.023653 4.464910 4.620513 2.499602 3.735042 1.423865 3.121030 2.463084 4.403490 4.801953 3.874047 0.000000 2.788092 3.513106 6.925585 6.137620 3.678548 3.818091 4.461754 2.465356 5.091338 1.421544 4.238307 5.907782 2.500274 2.812533 0.000000 5.426833 2.830629 6.316209 6.234088 2.378699 4.404445 4.387955 3.833886 5.688710 2.574744 3.781945 5.632795 1.508587 4.933351 2.950874 0.000000 2.792143 4.601349 7.325377 5.864393 5.333698 3.802044 4.940722 2.474739 4.515588 2.860629 5.336328 6.129364 4.363339 1.406067 2.455454 5.146324 0.000000 1.820800 4.209463 7.687525 6.556852 4.923604 4.290602 5.205464 2.827417 5.319042 2.448933 5.236926 6.569690 3.799938 2.416785 1.401723 4.298899 1.409788 0.000000 5.442944 1.831093 7.105046 6.689828 3.570520 4.945213 5.195587 4.296630 6.003467 3.209778 4.909813 6.330359 2.591323 5.182802 3.354261 1.416554 5.282425 4.470487 0.000000 6.150749 4.129175 6.984245 7.294800 2.911919 5.546253 5.282624 5.032978 6.901071 3.703968 4.334279 6.495251 2.516239 6.149384 3.896705 1.422191 6.271512 5.270462 2.420468 0.000000 6.140266 2.767076 8.334561 8.018335 4.749086 6.347849 6.550726 5.684065 7.365591 4.552928 6.170942 7.637458 3.883823 6.491171 4.466688 2.475898 6.439090 5.502977 1.408333 2.818866 0.000000 6.776301 4.632848 8.230917 8.534526 4.267723 6.829579 6.619346 6.262111 8.120394 4.913250 5.716775 7.775763 3.829094 7.291091 4.885877 2.471543 7.276930 6.172204 2.804523 1.409198 2.446248 0.000000 6.766143 4.093675 8.842691 8.857238 5.029217 7.172625 7.167648 6.535511 8.324650 5.258036 6.510289 8.283362 4.365447 7.437197 5.121695 2.858270 7.347462 6.269602 2.433566 2.443203 1.412651 1.414058 0.000000 7.150784 4.522898 4.311914 2.145844 4.858349 2.185677 3.124637 2.995241 1.108843 4.141622 4.518071 3.153449 4.665743 3.339912 5.230371 5.688491 4.627531 5.420156 5.740006 6.995476 7.030672 8.097688 8.115287 0.000000 7.096153 5.793886 4.304775 2.139544 5.294379 2.199016 3.128062 3.006273 1.109494 4.412297 4.515668 3.152095 5.202793 3.001277 5.421415 6.488619 4.357837 5.386355 6.807987 7.704446 8.181683 8.947998 9.159501 1.791249 0.000000 6.387972 5.726282 3.905752 4.341987 2.144565 2.872249 2.149994 3.060638 4.230487 2.926316 1.112246 3.375839 2.738924 4.195927 3.962956 4.129012 4.976147 4.845073 5.329687 4.592771 6.588849 5.999439 6.870059 5.024874 4.692808 0.000000 7.930880 6.108798 2.745487 4.056481 2.112750 3.428018 2.141735 4.150919 4.485686 4.057407 1.101748 2.734722 3.308739 5.457353 5.290878 4.486688 6.424270 6.322541 5.655965 4.807542 6.824433 6.130756 7.027837 5.211069 5.195420 1.799481 0.000000 9.281189 6.703379 2.709221 1.018626 5.546161 3.324031 3.283157 4.716195 2.207149 5.811708 4.687560 2.130742 5.958057 5.299736 7.116733 7.164563 6.703168 7.479219 7.550955 8.224194 8.844824 9.432166 9.713272 2.636705 2.628857 5.294164 4.865220 0.000000 4.948616 5.109307 6.012762 4.171513 5.362617 2.709450 3.999506 2.181394 2.789139 3.456972 4.931358 4.778654 4.770146 1.095317 3.907807 5.895382 2.156723 3.406362 6.103782 7.139357 7.421996 8.300867 8.423754 3.029474 2.322799 4.764873 5.905560 4.866656 0.000000 2.909550 3.713649 7.551493 6.996440 3.861203 4.708374 5.162754 3.458763 6.043998 2.181072 4.679205 6.630233 2.680715 3.905621 1.093562 2.628311 3.440291 2.166219 3.058138 3.273342 3.929666 4.094029 4.369780 6.155656 6.453114 4.414432 5.643163 7.987587 5.000804 0.000000 2.925139 5.435663 8.181660 6.563508 6.418798 4.679855 5.874949 3.467055 5.169220 3.954016 6.351857 6.968471 5.455708 2.181822 3.444019 6.193446 1.093436 2.180697 6.236363 7.307394 7.322253 8.259054 8.262771 5.235880 4.817710 5.944270 7.426005 7.322909 2.495212 4.338464 0.000000 6.503877 4.985457 6.678742 7.264752 2.672343 5.575367 5.107352 5.171183 6.999078 3.897500 3.920499 6.310516 2.666618 6.346412 4.197264 2.158284 6.537152 5.577291 3.404798 1.094356 3.912821 2.183281 3.441506 7.257428 7.768511 4.068631 4.247808 8.204803 7.311382 3.635789 7.586678 0.000000 6.483323 2.860769 9.022065 8.514975 5.670447 6.931334 7.264038 6.256537 7.797143 5.257523 7.046903 8.278798 4.760561 6.924922 5.105882 3.457618 6.819617 5.961220 2.171002 3.912262 1.093683 3.443638 2.186007 7.320388 8.593618 7.496978 7.729016 9.284083 7.795965 4.647035 7.611115 5.005954 0.000000 7.522937 5.727201 8.866060 9.378189 4.954361 7.713426 7.386035 7.178981 9.043883 5.812011 6.340694 8.518493 4.689390 8.225775 5.750222 3.458055 8.185228 7.031766 3.899245 2.173225 3.440114 1.094763 2.181090 9.082969 9.869576 6.567860 6.627623 10.274790 9.245805 4.892009 9.161550 2.516948 4.353314 0.000000 7.503043 4.938535 9.860482 9.896171 6.096503 8.248287 8.247252 7.598879 9.367353 6.325115 7.582752 9.332044 5.460469 8.452968 6.102556 3.953305 8.293566 7.180576 3.424959 3.439722 2.172396 2.185396 1.095067 9.108976 10.207535 7.943778 8.060768 10.730471 9.439047 5.297869 9.163989 4.354769 2.514032 2.523038 0.000000 0.2701071 0.1846652 0.1337725 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= 260 260 260 260 260 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 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= 14535 NPrTT= 73670 LenC2= 12562 LenP2D= 39648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.30D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 260 260 260 260 260 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1796.22635502320 -1795.57240186072 0.653953162479 -1796.19108916230 -0.618687301584 -1796.56576215649 -0.374672994189 -1796.57269653541 -0.006934378915 -1796.60328662517 -0.030590089759 -1796.60513761598 -0.001850990819 -1796.60552680608 -0.000389190096 -1796.60558586721 -0.000059061126 -1796.60559812818 -0.000012260972 -1796.60560115044 -0.000003022259 -1796.60565938859 -0.000058238150 -1796.60565956470 -0.000000176110 -1796.60565974363 -0.000000178930 -1796.60566017471 -0.000000431089 -1796.60566021459 -0.000000039871 -1796.60566021600 -0.000000001410 -1796.60566021607 -0.000000000076 -1796.60566021616 -0.000000000085 -1796.60566021615 0.000000000008 -1796.60566022 20 1.791349916764e+03 -8.437623356593e+03 2.744282166460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441085. IVT= 240560 IEndB= 240560 NGot= 939524096 MDV= 270034132 LenX= 270034132 LenY= 269960791 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.96061014e-01 1.77741903e+00 9.60759172e-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 8 7 7 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 0.031089133 0.032229376 -0.005196685 -0.033461026 -0.005475871 0.025783843 -0.030180194 -0.054518259 -0.027182798 -0.016312984 -0.012793785 0.002035576 0.010222561 -0.020693950 -0.004066911 0.033638884 0.036581633 0.002257068 -0.009870057 -0.007248672 -0.000254966 -0.016361716 -0.001966271 0.007511354 -0.006486390 -0.004761662 0.005447003 0.012306826 -0.010059180 -0.007708341 -0.008117919 -0.005508084 -0.009435367 0.014470355 0.021497489 0.009380485 -0.008049154 0.008618187 0.004875627 0.000524367 0.006945388 0.002975224 0.005744717 0.001182561 0.000351376 -0.020696743 0.012226065 -0.009733165 -0.013952916 0.010762319 0.007865994 -0.016615178 -0.023858700 -0.000037747 0.027487647 0.001462537 -0.010972658 0.013212548 0.000520928 -0.006735347 0.005911478 -0.006693669 0.010656857 0.010200114 0.002097211 -0.009404521 0.008667201 -0.002253490 0.001911775 0.006333055 0.006949922 0.009045760 0.000576194 0.013446586 0.003321851 0.000326788 0.010675778 -0.003747938 -0.003336128 -0.005084288 -0.000431576 -0.002052417 -0.002385353 -0.000297096 -0.004889735 -0.000877533 0.001947433 0.004811191 -0.004466748 -0.000260707 0.000606441 0.005478343 0.001136145 -0.004033079 0.001683127 -0.004618509 -0.001733699 -0.002393803 0.005096591 0.004806054 0.000831337 -0.003988840 0.005213781 -0.002149468 0.002473208 0.054518259 0.013189897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1796.63549436170 -1796.63550728387 -0.000012922174 -1796.63550713298 0.000000150891 -1796.63550734614 -0.000000213153 -1796.63550736234 -0.000000016208 -1796.63550736823 -0.000000005886 -1796.63550736859 -0.000000000357 -1796.63550736853 0.000000000057 -1796.63550736859 -0.000000000063 -1796.63550737 9 1.789733372828e+03 -8.380216936104e+03 2.716567030731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441085. IVT= 240560 IEndB= 240560 NGot= 939524096 MDV= 270034132 LenX= 270034132 LenY= 269960791 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.82782 0.82708 0.08346 0.22518 -0.00150 1.17441 0.81397 0.75639 0.55766 0.90209 0.76320 0.93663 0.05872 0.18616 0.21825 1.17438 0.81406 0.75360 0.52038 0.88068 0.78832 0.94761 0.00762 0.19066 0.15240 1.17440 0.81414 0.75452 0.52711 0.90549 0.78191 0.92255 0.07563 0.22993 0.05124 1.17443 0.81414 0.75704 0.54085 0.91989 0.77309 0.90653 0.14747 0.22078 -0.02878 0.50682 0.23952 0.50896 0.25938 0.50644 0.26840 0.51032 0.21081 0.48953 0.18426 0.51582 0.25052 0.50998 0.20567 0.51102 0.22832 0.51183 0.22290 0.51119 0.23084 0.51464 0.24905 0.51450 0.24817 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 O N N 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 -0.043022 -0.058562 -0.246921 -0.385598 0.010714 0.202245 0.052160 0.360912 -0.474703 0.181976 -0.644551 0.080771 -0.115743 -0.397036 -0.316310 0.468295 -0.249891 -0.131952 -0.324314 -0.367467 -0.229711 -0.236937 -0.225440 0.253655 0.231659 0.225160 0.278868 0.326209 0.233659 0.284346 0.260659 0.265269 0.257966 0.236307 0.237326 0.00000 2.62885445e-01 1.35382777e+00 8.85783498e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6682 3.4411 2.2514 4.1661 -129.0033 -159.3416 -141.4186 -24.6788 -16.8308 -2.9686 14.2512 -16.0871 1.8359 -24.6788 -16.8308 -2.9686 -20.8136 -73.2337 -72.0738 -8.4306 -26.6576 52.0658 -23.3822 -38.4829 7.0702 17.7896 -5322.9527 -3957.1337 -1264.5370 -581.0619 -473.9408 -383.2043 -251.1379 -195.6374 -267.6189 -1729.2487 -1116.4958 -861.8194 -196.5608 -163.6573 -107.8834 0 -1796.6355074 5.3E-9 2.706E-5 10.5954088,-11.9603664,1.3649576,-18.3480844,-12.5132809,-2.2071175 C01 [X(C18H12Cl2N2O1)] 0.2628854 1.3538278 0.8857835 @ 0.000022988 0.000025183 0.000014524 -0.000015113 -0.000015708 0.000047116 0.000000925 -0.000018902 -0.000008321 0.000015941 0.000021878 0.000007200 0.000050752 -0.000033626 0.000034489 0.000025703 0.000050376 -0.000047371 -0.000056856 -0.000100100 0.000017453 -0.000034201 -0.000017029 0.000003209 -0.000030522 -0.000037003 -0.000010568 0.000030044 -0.000012433 -0.000004565 -0.000026015 0.000054177 -0.000067346 0.000046815 0.000075715 0.000001104 -0.000017800 0.000019890 0.000007026 0.000020883 0.000011072 0.000007171 0.000004401 0.000037866 0.000006220 0.000017321 -0.000002515 -0.000022735 -0.000017070 0.000001188 0.000022979 -0.000041642 -0.000070167 -0.000011770 0.000059720 0.000019249 -0.000047938 -0.000057518 -0.000008680 0.000030326 -0.000027713 -0.000014026 0.000022242 0.000020525 0.000026982 0.000007507 -0.000006704 -0.000011146 -0.000019036 0.000004438 -0.000000742 0.000000866 0.000000062 -0.000008609 0.000002003 0.000005689 0.000006407 0.000023893 0.000014576 0.000010212 -0.000000435 0.000002268 -0.000006920 -0.000009004 -0.000007356 -0.000006027 -0.000000789 -0.000007305 0.000002776 0.000001207 0.000001861 -0.000006132 0.000004940 0.000003639 0.000003098 -0.000004827 -0.000005988 -0.000001023 -0.000003042 0.000003356 0.000003051 0.000004191 -0.000000105 0.000001667 -0.000007919 331.1113999999998 AuxInfo=1/0/N:22,23,20,21,17,14,15,9,11,18,8,16,10,6,7,19,13,12,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,23.1/rA:35ClClO1NN2C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s4s6;s8;s5s7;s3s4s7;s5s10;s8;s10;s13;s14;s1s15s17;s2s16;s16;s19;s20;s21s22;s9;s9;s11;s11;s4;s14;s15;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000145981 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H12Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.1113999999998 0 1 AuxInfo=1/0/N:22,23,20,21,17,14,15,9,11,18,8,16,10,6,7,19,13,12,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,23.1/rA:35ClClO1NN2C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s4s6;s8;s5s7;s3s4s7;s5s10;s8;s10;s13;s14;s1s15s17;s2s16;s16;s19;s20;s21s22;s9;s9;s11;s11;s4;s14;s15;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22889.inp" -scrdir="/scratch/" chk=000145981-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 000145981 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 16 14 14 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 34.9688527 34.9688527 15.9949146 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 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 3 3 0 2 2 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 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| 0.000179 0.000052 0.037655 0.010794 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.936613e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2077.2809987294 270 624 270 88 88 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 0 331.1113999999998 AuxInfo=1/0/N:22,23,20,21,17,14,15,9,11,18,8,16,10,6,7,19,13,12,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,23.1/rA:35ClClO1NN2C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s4s6;s8;s5s7;s3s4s7;s5s10;s8;s10;s13;s14;s1s15s17;s2s16;s16;s19;s20;s21s22;s9;s9;s11;s11;s4;s14;s15;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.363011 0.000000 9.475193 6.925845 0.000000 8.370124 5.939866 2.382510 0.000000 6.446442 4.245750 4.169231 4.603532 0.000000 6.110474 4.365424 3.573654 2.332850 3.114469 0.000000 6.989601 5.001897 2.487331 2.301076 2.461243 1.371420 0.000000 4.647868 3.761685 4.943534 3.758489 3.225203 1.464127 2.518323 0.000000 7.104726 5.052036 3.611560 1.466436 4.468827 1.527027 2.367228 2.657516 0.000000 4.120745 3.230197 5.523543 4.817148 2.538486 2.533279 3.074258 1.439830 3.913220 0.000000 6.877119 5.250532 3.145884 3.750896 1.494019 2.550265 1.500838 3.080767 3.825907 2.978773 0.000000 8.377973 5.968446 1.262174 1.402234 3.655986 2.354184 1.498826 3.773643 2.394750 4.511967 2.657191 0.000000 5.276560 3.229336 5.112044 4.978843 1.313101 3.046780 2.983079 2.600871 4.452096 1.508907 2.425310 4.343373 0.000000 4.094925 4.376222 6.023654 4.464910 4.620513 2.499603 3.735042 1.423866 3.121030 2.463084 4.403491 4.801953 3.874047 0.000000 2.788093 3.513106 6.925586 6.137620 3.678548 3.818092 4.461754 2.465356 5.091338 1.421545 4.238308 5.907783 2.500274 2.812534 0.000000 5.426834 2.830628 6.316209 6.234088 2.378700 4.404446 4.387955 3.833886 5.688709 2.574745 3.781946 5.632795 1.508587 4.933351 2.950874 0.000000 2.792144 4.601350 7.325377 5.864393 5.333698 3.802044 4.940722 2.474740 4.515587 2.860630 5.336328 6.129364 4.363339 1.406066 2.455455 5.146324 0.000000 1.820800 4.209463 7.687525 6.556852 4.923604 4.290602 5.205464 2.827417 5.319042 2.448933 5.236926 6.569691 3.799938 2.416785 1.401723 4.298900 1.409788 0.000000 5.442945 1.831093 7.105046 6.689827 3.570520 4.945213 5.195587 4.296630 6.003466 3.209778 4.909813 6.330359 2.591323 5.182802 3.354261 1.416553 5.282425 4.470487 0.000000 6.150750 4.129174 6.984246 7.294799 2.911920 5.546253 5.282624 5.032977 6.901071 3.703969 4.334279 6.495251 2.516239 6.149385 3.896705 1.422191 6.271512 5.270462 2.420468 0.000000 6.140266 2.767076 8.334561 8.018335 4.749087 6.347849 6.550726 5.684065 7.365591 4.552929 6.170942 7.637458 3.883824 6.491172 4.466688 2.475898 6.439090 5.502977 1.408333 2.818866 0.000000 6.776301 4.632848 8.230917 8.534526 4.267724 6.829580 6.619346 6.262111 8.120394 4.913250 5.716775 7.775764 3.829095 7.291091 4.885877 2.471543 7.276931 6.172204 2.804523 1.409198 2.446249 0.000000 6.766143 4.093675 8.842691 8.857237 5.029217 7.172625 7.167648 6.535510 8.324649 5.258036 6.510289 8.283362 4.365448 7.437197 5.121695 2.858269 7.347462 6.269602 2.433566 2.443202 1.412651 1.414058 0.000000 7.150785 4.522898 4.311914 2.145844 4.858349 2.185678 3.124638 2.995241 1.108843 4.141622 4.518072 3.153449 4.665744 3.339913 5.230371 5.688492 4.627531 5.420156 5.740006 6.995476 7.030672 8.097688 8.115287 0.000000 7.096153 5.793886 4.304775 2.139544 5.294379 2.199016 3.128062 3.006273 1.109494 4.412297 4.515668 3.152095 5.202792 3.001277 5.421415 6.488619 4.357837 5.386355 6.807986 7.704445 8.181683 8.947998 9.159500 1.791249 0.000000 6.387972 5.726282 3.905752 4.341986 2.144565 2.872248 2.149993 3.060637 4.230486 2.926315 1.112246 3.375839 2.738924 4.195927 3.962956 4.129013 4.976146 4.845073 5.329687 4.592772 6.588849 5.999440 6.870059 5.024874 4.692807 0.000000 7.930881 6.108798 2.745488 4.056481 2.112750 3.428018 2.141736 4.150919 4.485686 4.057407 1.101748 2.734722 3.308739 5.457354 5.290879 4.486688 6.424270 6.322542 5.655964 4.807541 6.824433 6.130756 7.027837 5.211070 5.195420 1.799481 0.000000 9.281189 6.703378 2.709220 1.018626 5.546160 3.324030 3.283157 4.716194 2.207149 5.811707 4.687560 2.130742 5.958057 5.299736 7.116733 7.164562 6.703167 7.479218 7.550954 8.224193 8.844824 9.432166 9.713272 2.636705 2.628856 5.294163 4.865220 0.000000 4.948617 5.109307 6.012762 4.171512 5.362616 2.709450 3.999506 2.181394 2.789139 3.456972 4.931358 4.778654 4.770145 1.095317 3.907808 5.895382 2.156724 3.406363 6.103782 7.139357 7.421997 8.300868 8.423754 3.029474 2.322798 4.764872 5.905560 4.866656 0.000000 2.909551 3.713650 7.551494 6.996439 3.861203 4.708374 5.162754 3.458763 6.043997 2.181073 4.679205 6.630233 2.680715 3.905622 1.093562 2.628311 3.440291 2.166219 3.058138 3.273342 3.929666 4.094029 4.369780 6.155657 6.453113 4.414432 5.643163 7.987587 5.000804 0.000000 2.925139 5.435662 8.181660 6.563508 6.418798 4.679855 5.874949 3.467056 5.169220 3.954016 6.351857 6.968471 5.455708 2.181821 3.444019 6.193446 1.093435 2.180697 6.236362 7.307394 7.322253 8.259054 8.262771 5.235880 4.817709 5.944270 7.426005 7.322908 2.495212 4.338464 0.000000 6.503878 4.985457 6.678743 7.264751 2.672344 5.575367 5.107352 5.171183 6.999077 3.897500 3.920499 6.310516 2.666618 6.346413 4.197264 2.158284 6.537152 5.577292 3.404798 1.094356 3.912821 2.183281 3.441506 7.257428 7.768511 4.068632 4.247808 8.204803 7.311382 3.635789 7.586678 0.000000 6.483324 2.860770 9.022066 8.514975 5.670448 6.931334 7.264039 6.256538 7.797143 5.257523 7.046904 8.278799 4.760562 6.924923 5.105883 3.457618 6.819617 5.961220 2.171003 3.912262 1.093683 3.443639 2.186008 7.320389 8.593618 7.496978 7.729016 9.284083 7.795966 4.647035 7.611115 5.005954 0.000000 7.522937 5.727200 8.866061 9.378188 4.954362 7.713426 7.386035 7.178981 9.043882 5.812011 6.340694 8.518493 4.689390 8.225775 5.750222 3.458055 8.185228 7.031765 3.899245 2.173225 3.440114 1.094762 2.181089 9.082970 9.869576 6.567861 6.627623 10.274789 9.245805 4.892008 9.161549 2.516948 4.353313 0.000000 7.503044 4.938535 9.860482 9.896170 6.096503 8.248287 8.247252 7.598879 9.367353 6.325115 7.582752 9.332044 5.460470 8.452968 6.102556 3.953305 8.293566 7.180577 3.424960 3.439722 2.172396 2.185396 1.095067 9.108976 10.207535 7.943779 8.060768 10.730471 9.439047 5.297870 9.163989 4.354769 2.514032 2.523037 0.000000 C18H12Cl2N2O 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 0 331.1113999999998 AuxInfo=1/0/N:22,23,20,21,17,14,15,9,11,18,8,16,10,6,7,19,13,12,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,23.1/rA:35ClClO1NN2C3C3C3CC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;s6;s4s6;s8;s5s7;s3s4s7;s5s10;s8;s10;s13;s14;s1s15s17;s2s16;s16;s19;s20;s21s22;s9;s9;s11;s11;s4;s14;s15;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2701071 0.1846652 0.1337725 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= 14535 NPrTT= 73670 LenC2= 12562 LenP2D= 39648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.30D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 259 259 260 260 260 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1796.29206781462 -1795.47565756940 0.816410245222 -1796.21961427704 -0.743956707637 -1796.58812780810 -0.368513531065 -1796.60141803060 -0.013290222503 -1796.63390325596 -0.032485225361 -1796.63449957757 -0.000596321608 -1796.63500426334 -0.000504685763 -1796.63516494124 -0.000160677906 -1796.63525489561 -0.000089954368 -1796.63535723908 -0.000102343472 -1796.63536756869 -0.000010329606 -1796.63547464550 -0.000107076813 -1796.63547222545 0.000002420049 -1796.63547531435 -0.000003088898 -1796.63547540018 -0.000000085829 -1796.63547552605 -0.000000125869 -1796.63547554142 -0.000000015368 -1796.63547554181 -0.000000000395 -1796.63547554191 -0.000000000099 -1796.63547554184 0.000000000074 -1796.63547554 21 1.789733612013e+03 -8.380217797524e+03 2.716567711239e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441525. IVT= 241000 IEndB= 241000 NGot= 939524096 MDV= 270033692 LenX= 270033692 LenY= 269960351 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= 36585 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679211126. 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= 36585 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= 1.60D-14 1.00D-09 XBig12= 6.54D+02 1.24D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.70D+02 1.94D+00. 105 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 8.61D-01 9.81D-02. 105 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 1.27D-03 2.76D-03. 97 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 3.27D-07 3.58D-05. 21 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 3.15D-11 6.05D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 8.09D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 541 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.147 10.880 242.385 -8.369 35.193 166.108 539.628 63.808 500.243 0.555 131.399 344.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4068.500S 2017-07-21T09:19:06.000+02:00 -100.71571 -100.71017 -18.73566 -14.03269 -14.00972 -10.00362 -9.98476 -9.97868 -9.97027 -9.96632 -9.95173 -9.95143 -9.94346 -9.94095 -9.94094 -9.93903 -9.93762 -9.93497 -9.93108 -9.92866 -9.92754 -9.92418 -9.92216 -9.19471 -9.18921 -7.02050 -7.01489 -7.00678 -7.00631 -7.00133 -7.00090 -0.94748 -0.87543 -0.86516 -0.82742 -0.81725 -0.78555 -0.76749 -0.75353 -0.72382 -0.70682 -0.69479 -0.67791 -0.66702 -0.64059 -0.60384 -0.58957 -0.57158 -0.55680 -0.54272 -0.51522 -0.50950 -0.47805 -0.46455 -0.45757 -0.44939 -0.44732 -0.44158 -0.42992 -0.41972 -0.41390 -0.41312 -0.40372 -0.39841 -0.39197 -0.38105 -0.37166 -0.36086 -0.35676 -0.35603 -0.34849 -0.34267 -0.34074 -0.32865 -0.32318 -0.31122 -0.29826 -0.29068 -0.28156 -0.27581 -0.26655 -0.25370 -0.23940 -0.23119 -0.22883 -0.22243 -0.20751 -0.20128 -0.10339 -0.09128 -0.06652 -0.05553 -0.04041 -0.02772 -0.02368 -0.01429 0.02887 0.05156 0.06608 0.06955 0.08694 0.09698 0.10275 0.10609 0.10913 0.12004 0.12415 0.12610 0.13467 0.13956 0.14441 0.14799 0.15642 0.16364 0.17578 0.18030 0.18419 0.18746 0.19617 0.20359 0.21569 0.21858 0.22169 0.23782 0.24137 0.24714 0.25582 0.25909 0.26093 0.26446 0.26657 0.27246 0.28280 0.28929 0.30160 0.30819 0.31013 0.31326 0.32172 0.32994 0.33666 0.33927 0.34195 0.34527 0.35007 0.35589 0.36187 0.37189 0.37603 0.37888 0.37966 0.38373 0.39192 0.39857 0.40225 0.40608 0.40884 0.40983 0.42264 0.42543 0.43128 0.44022 0.45479 0.45913 0.46930 0.48215 0.49010 0.50236 0.50833 0.51853 0.52365 0.52878 0.53520 0.54142 0.55543 0.56238 0.57780 0.58363 0.59508 0.59810 0.59978 0.61007 0.62216 0.62947 0.65073 0.66452 0.67386 0.67698 0.68662 0.68825 0.71885 0.72425 0.74199 0.76330 0.77116 0.77772 0.79053 0.80348 0.80549 0.81281 0.82650 0.84232 0.85081 0.85843 0.87693 0.89456 0.90757 0.91661 0.92916 0.94218 0.94660 0.95821 0.97254 0.99165 1.00199 1.01909 1.03790 1.06325 1.07181 1.09692 1.10494 1.11941 1.12461 1.13524 1.17188 1.18244 1.19887 1.20709 1.22645 1.23370 1.27137 1.30156 1.33433 1.35623 1.39529 1.43960 1.46124 1.49482 1.69867 5.86357 5.88770 5.89710 5.89983 5.90829 5.94858 8.80784 8.86617 22.24316 22.39136 22.45257 22.51343 22.52786 22.55314 22.55907 22.57165 22.60948 22.61850 22.63499 22.66383 22.67046 22.67972 22.69718 22.76255 22.76362 22.78154 31.46203 31.54136 41.56540 217.71177 217.77708 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 O N N 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 -0.043038 -0.058589 -0.246949 -0.385708 0.010979 0.202417 0.052126 0.361104 -0.474581 0.182104 -0.644640 0.080810 -0.116200 -0.397000 -0.316513 0.468378 -0.249857 -0.131962 -0.324430 -0.367489 -0.229679 -0.236887 -0.225431 0.253651 0.231612 0.225174 0.278860 0.326207 0.233641 0.284372 0.260661 0.265293 0.257962 0.236291 0.237312 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 Cl Cl O N N C C C C C C C C C C C C C C C C C C -0.043038 -0.058589 -0.246949 -0.059501 0.010979 0.202417 0.052126 0.361104 0.010682 0.182104 -0.140606 0.080810 -0.116200 -0.163359 -0.032142 0.468378 0.010804 -0.131962 -0.324430 -0.102196 0.028283 -0.000596 0.011881 0.00000 6.21731274e-01 1.38921942e+00 6.08374581e-01 2.90146912e+02 1.08798525e+01 2.42385409e+02 -8.36868539e+00 3.51934041e+01 1.66108409e+02 -9.2731 -3.4009 -0.0013 0.0011 0.0011 6.0691 25.5310 37.6559 49.5372 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 25.4970 37.6213 49.5142 59.5469 89.3694 102.8005 127.1333 163.3068 179.7045 193.6890 206.0608 219.6598 240.9577 255.3820 261.8150 289.9223 327.3739 349.3767 392.6707 412.2257 415.3723 435.5429 452.1406 469.4527 483.5745 503.7159 511.1710 561.3859 575.2868 593.9845 635.5256 649.2408 665.7623 674.0774 699.7008 725.2306 730.5255 754.9023 763.9125 773.5853 784.7685 823.6635 869.4032 871.2429 895.1350 923.5529 949.3435 953.7880 964.4796 975.2789 976.1049 990.0980 1019.2462 1038.5826 1047.6791 1078.6135 1090.6738 1123.4053 1131.8426 1143.7277 1153.2688 1167.6683 1172.7909 1202.3312 1237.2139 1245.7313 1265.1052 1284.2142 1293.5971 1325.9392 1357.4987 1367.2825 1372.5089 1377.4544 1387.0788 1420.3106 1457.8577 1460.8806 1463.1331 1477.2268 1544.1043 1566.6334 1579.0257 1591.1370 1601.7915 1646.2078 1655.5571 2943.2309 2962.0828 3003.9863 3078.7029 3139.8180 3140.9473 3153.9390 3162.7989 3167.1841 3175.4789 3177.6224 3600.6046 10.3717 5.8028 13.1844 6.3662 4.9033 7.5882 5.5450 7.2275 6.2022 5.1889 7.5322 3.5595 4.2105 10.0021 3.7198 5.8215 5.4450 5.3159 9.5655 4.6239 6.5787 3.2965 5.2395 4.7654 2.1404 1.8653 4.7611 3.9242 3.6132 4.3118 6.4051 7.1331 6.7249 5.4316 7.2399 6.7064 3.7605 2.1071 5.7453 2.0157 6.4357 1.4450 2.9968 1.6219 1.5633 4.1687 1.9670 1.3656 2.7562 1.9337 2.9761 1.3518 7.0940 2.3412 2.4113 2.5611 2.1316 1.6623 2.1598 4.6415 1.3124 1.4982 1.0569 1.3752 1.9009 1.7714 1.3724 2.3455 1.8262 1.8176 5.5460 7.3149 2.0297 2.4806 4.5264 2.2515 2.2388 1.2023 1.1293 2.7867 7.8087 6.3201 8.8823 6.5707 7.1235 9.3909 8.7508 1.0685 1.0583 1.1021 1.0928 1.0859 1.0890 1.0906 1.0922 1.0952 1.0962 1.1001 1.0798 0.0040 0.0048 0.0190 0.0133 0.0231 0.0472 0.0528 0.1136 0.1180 0.1147 0.1884 0.1012 0.1440 0.3843 0.1502 0.2883 0.3438 0.3823 0.8690 0.4629 0.6688 0.3684 0.6311 0.6188 0.2949 0.2788 0.7330 0.7287 0.7045 0.8963 1.5242 1.7715 1.7562 1.4541 2.0884 2.0782 1.1824 0.7075 1.9754 0.7107 2.3352 0.5776 1.3346 0.7254 0.7380 2.0950 1.0445 0.7319 1.5106 1.0837 1.6707 0.7807 4.3421 1.4879 1.5594 1.7555 1.4940 1.2360 1.6302 3.5773 1.0285 1.2035 0.8565 1.1713 1.7143 1.6196 1.2942 2.2791 1.8005 1.8827 6.0216 8.0570 2.2527 2.7731 5.1311 2.6760 2.8035 1.5117 1.4244 3.5829 10.9694 9.1392 13.0483 9.8012 10.7686 14.9944 14.1314 5.4535 5.4709 5.8595 6.1028 6.3074 6.3299 6.3917 6.4371 6.4729 6.5127 6.5449 8.2482 0.6647 2.1391 0.9906 2.8336 0.3696 2.8290 0.5053 1.2647 4.1872 0.5247 0.3891 3.5234 10.0556 0.6347 7.0989 0.7433 2.4901 1.4571 3.3241 5.6169 1.5409 3.9241 21.3401 3.7167 24.0058 96.5633 14.3262 2.1071 1.3276 13.3388 4.3089 18.3965 1.3556 9.5654 11.4380 4.7104 9.1498 22.3718 21.3802 46.4832 25.4073 37.2445 2.2164 1.1011 15.3591 10.4273 4.2853 0.5208 18.2231 1.2087 7.0741 1.4945 37.1394 6.5522 36.3087 9.8033 26.5444 2.3117 20.4327 20.1950 12.7906 13.7633 0.5948 35.9377 7.3714 9.1851 6.5945 42.2183 25.2809 7.4540 4.3087 3.8381 25.3835 3.5449 29.1253 31.3765 12.4188 10.0360 7.7692 39.0899 44.6102 5.3416 34.3251 24.4790 8.6389 2.3178 442.5740 32.8762 30.4366 14.5714 6.6792 1.8338 9.6613 9.4697 0.4995 7.6813 4.1241 14.8721 58.1505 17 17 8 7 7 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 -0.04 0.01 0.10 0.30 0.27 -0.07 -0.04 0.01 -0.14 -0.07 -0.03 -0.08 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.02 -0.01 -0.04 -0.03 -0.03 0.03 -0.06 -0.04 -0.03 -0.02 -0.01 0.03 0.01 0.01 -0.03 -0.04 -0.01 -0.09 -0.01 -0.01 0.02 -0.04 -0.03 0.06 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