Gaussian 09 GINC-KIMIK2025 CBGUSER 000206431 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 346.5316999999998 0 1 AuxInfo=1/0/N:18,17,14,13,16,21,9,11,10,15,20,22,8,12,19,1,2,3,7,6,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:31ClClClOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s6;s8;s9;s7s10;s8;s10;s1s11;s11;s13;s14s17;s4s5s12;s2s16;s15;s3s20s21;s9;s9;s13;s14;s16;s17;s18;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30340.inp" -scrdir="/scratch/" chk=000206431.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000206431 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 35 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 20 21 21 15 20 22 19 31 19 7 8 9 12 10 13 11 23 24 12 14 15 16 19 17 25 18 26 21 20 27 18 28 29 22 22 30 1.7116 1.7106 1.709 1.3731 0.9978 1.2131 1.3512 1.4158 1.4787 1.362 1.4322 1.4095 1.5074 1.1178 1.1248 1.4477 1.4083 1.4057 1.4021 1.4631 1.3825 1.0851 1.3817 1.0928 1.3985 1.3969 1.0926 1.4237 1.0908 1.0899 1.4027 1.3964 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 7 7 8 6 6 6 10 6 6 6 11 11 23 8 8 12 9 9 15 7 7 10 8 8 17 10 10 18 1 1 11 11 11 20 13 13 18 14 14 17 4 4 5 2 2 16 15 15 22 3 3 20 4 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 31 8 9 9 12 10 13 13 11 23 24 23 24 24 12 14 14 15 16 16 10 19 19 17 25 25 18 26 26 11 21 21 20 27 27 18 28 28 17 29 29 5 12 12 16 22 22 22 30 30 20 21 21 111.6503 111.7815 120.2728 127.892 107.5556 105.4551 132.9153 121.6269 111.6292 108.3801 108.9709 111.4206 110.0454 106.2151 105.1803 120.0718 134.7475 121.1158 120.0182 118.8601 110.0194 125.5752 124.4053 116.9138 121.047 122.0379 117.9452 119.3453 122.7096 119.5973 118.6699 121.7324 119.8417 120.5331 119.6248 121.912 119.8121 118.2758 121.5303 120.0746 118.3951 119.5398 112.8071 127.6531 119.5669 119.8677 120.5654 118.6664 120.6954 120.6382 119.9655 119.7022 120.3322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 8 9 7 7 9 9 7 7 7 8 8 8 6 6 6 6 13 13 6 6 10 10 6 6 23 23 24 24 8 8 14 14 8 8 12 12 9 9 16 16 9 9 15 15 7 7 10 10 8 8 25 25 10 10 26 26 1 1 11 11 11 11 27 27 13 13 28 28 2 2 16 16 15 15 30 30 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 19 19 7 7 8 8 8 8 9 9 9 9 9 9 12 12 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 21 21 21 21 20 20 20 20 18 18 18 18 22 22 22 22 22 22 22 22 5 12 12 12 10 13 10 13 11 23 24 11 23 24 10 19 12 14 12 14 17 25 17 25 15 16 15 16 15 16 7 19 7 19 18 26 18 26 1 21 1 21 20 27 20 27 4 5 4 5 18 28 18 28 17 29 17 29 22 30 22 30 2 22 2 22 14 29 14 29 3 21 3 21 3 20 3 20 -0.0365 179.9476 0.9498 178.4883 -0.8513 179.7621 -178.1574 2.456 -118.5275 118.3969 3.2223 58.5758 -64.4998 -179.6744 -0.6593 179.2067 0.4078 -179.405 179.8803 0.0674 179.2751 -1.1439 -0.0306 179.5504 68.8177 -112.0784 -169.8547 9.2492 -52.3095 126.7945 0.1392 -179.7287 179.9111 0.0433 -0.0388 179.9617 -179.7845 0.216 -0.1641 179.6089 -179.2782 0.4948 -179.3777 0.3794 -0.2536 179.5035 0.2205 -179.797 -179.9322 0.0503 -0.0322 179.8542 -179.6087 0.2777 -0.0229 -179.9521 179.9766 0.0474 179.4261 -0.5982 -0.3489 179.6268 179.9781 -0.1203 0.2189 -179.8795 0.0609 179.9912 -179.8272 0.1032 0.0896 -179.8294 -179.8117 0.2693 -179.9555 -0.0363 0.0689 179.988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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 31 31 31 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= 13203 NPrTT= 66189 LenC2= 10987 LenP2D= 34347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.16D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00815 0.01102 0.01254 0.01477 0.01538 0.01648 0.01708 0.01751 0.01957 0.02019 0.02047 0.02047 0.02067 0.02068 0.02080 0.02096 0.02099 0.02112 0.02120 0.02131 0.02161 0.02167 0.02200 0.04011 0.05928 0.06072 0.06444 0.10328 0.13659 0.14926 0.15968 0.15989 0.16000 0.16003 0.16012 0.16104 0.17693 0.21996 0.22097 0.22548 0.22931 0.23958 0.24420 0.24582 0.24855 0.24994 0.24999 0.25000 0.25027 0.25150 0.25719 0.27409 0.28561 0.29212 0.31453 0.31847 0.32331 0.33995 0.34361 0.34500 0.34514 0.34725 0.34735 0.34840 0.35042 0.35679 0.36369 0.36991 0.37718 0.41064 0.41451 0.41619 0.41854 0.42644 0.43954 0.45537 0.45825 0.46955 0.47287 0.47374 0.47982 0.48939 0.49805 0.50700 0.51502 0.94477 RFO step: Lambda=-5.28674641D-08. 1 2 0.00090178 0.00000028 0.00000029 0.00000025 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 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 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 3.42755 3.41427 3.40932 2.64101 1.88152 2.38039 2.62056 2.64904 2.78091 2.58308 2.71161 2.67529 2.87909 2.09066 2.08543 2.73403 2.68117 2.67704 2.67535 2.77413 2.65875 2.06539 2.65731 2.06566 2.65868 2.66194 2.06973 2.70117 2.07035 2.06966 2.66619 2.66421 2.06497 1.88621 1.96144 2.05908 2.26109 1.84148 1.84699 2.30418 2.13199 1.99805 1.90756 1.82850 1.90300 1.93619 1.88678 1.83250 2.09679 2.35385 2.15330 2.08338 2.04590 1.94232 2.14546 2.19540 2.03768 2.13374 2.11172 2.05741 2.09331 2.13246 2.09895 2.05229 2.13186 2.12219 2.08464 2.07635 2.12501 2.07936 2.07880 2.11747 2.08957 2.07615 2.12989 1.98543 2.16786 2.07234 2.11992 2.09092 2.08279 2.10616 2.09421 2.12128 2.06929 2.09260 -0.00259 3.13908 -0.00886 -3.09597 0.00883 -3.12453 3.08801 -0.04535 -2.24853 1.89453 -0.12382 0.95841 -1.18171 3.08312 0.00531 -3.13777 -0.00505 -3.13885 3.12931 -0.00448 3.13318 -0.01862 0.00095 3.13233 1.14840 -2.03146 -2.99219 0.11113 -0.91624 2.18708 -0.00013 -3.14018 3.13195 -0.00810 0.00459 -3.13934 -3.12638 0.01287 -0.00828 3.11946 -3.11237 0.01537 -3.11491 0.02282 -0.00925 3.12848 0.00016 -3.14135 3.14004 -0.00148 0.00231 3.14014 -3.12921 0.00862 -0.00143 3.14037 -3.14063 0.00117 3.11842 -0.01493 -0.00967 3.14016 3.14013 -0.00236 0.00239 -3.14011 -0.00211 3.13927 -3.13994 0.00144 0.00315 -3.13408 -3.13751 0.00844 -3.13993 -0.00258 -0.00652 3.13083 0.00003 0.00006 0.00006 0.00004 0.00002 0.00007 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00012 0.00013 0.00001 0.00000 0.00004 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00010 0.00002 -0.00005 0.00003 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00006 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00005 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00002 -0.00004 -0.00002 0.00006 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00001 0.00002 -0.00006 0.00003 0.00003 0.00001 -0.00004 0.00003 -0.00008 0.00007 0.00039 0.00043 -0.00024 -0.00019 -0.00030 -0.00025 0.00024 0.00022 0.00017 0.00030 0.00027 0.00023 -0.00038 -0.00018 0.00000 0.00005 -0.00004 0.00001 -0.00010 -0.00006 -0.00004 0.00000 0.00008 0.00009 0.00011 0.00011 0.00012 0.00013 0.00024 0.00003 0.00018 -0.00003 0.00003 0.00000 0.00010 0.00008 -0.00008 0.00001 -0.00009 0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00020 -0.00006 0.00003 0.00017 0.00003 0.00006 -0.00001 0.00002 -0.00004 -0.00004 -0.00002 -0.00001 0.00009 0.00007 0.00000 -0.00002 0.00001 0.00002 0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00007 0.00009 0.00009 0.00007 0.00004 0.00005 0.00006 -0.00005 0.00001 0.00000 0.00006 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 0.00009 -0.00008 0.00001 0.00008 0.00012 0.00000 -0.00005 0.00004 0.00006 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00007 -0.00004 -0.00003 0.00007 -0.00004 -0.00004 -0.00012 0.00003 0.00009 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00005 0.00008 -0.00001 -0.00007 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00010 0.00008 0.00002 0.00003 0.00002 -0.00004 0.00009 -0.00004 -0.00006 0.00002 0.00003 -0.00004 -0.00004 0.00007 0.00013 -0.00001 0.00004 0.00003 0.00020 0.00019 -0.00060 -0.00063 -0.00060 -0.00076 -0.00080 -0.00076 -0.00025 -0.00011 -0.00018 -0.00001 -0.00017 0.00000 0.00010 -0.00001 0.00008 -0.00002 -0.00055 -0.00064 -0.00051 -0.00061 -0.00055 -0.00064 0.00028 0.00013 0.00006 -0.00008 -0.00009 -0.00003 0.00015 0.00021 0.00013 -0.00016 0.00022 -0.00007 0.00017 0.00015 0.00008 0.00007 -0.00014 -0.00003 0.00002 0.00013 -0.00008 -0.00005 0.00002 0.00005 0.00009 0.00011 0.00003 0.00005 -0.00025 -0.00020 0.00004 0.00009 -0.00002 -0.00006 0.00000 -0.00005 0.00000 -0.00002 -0.00004 -0.00005 0.00002 -0.00002 0.00007 0.00003 -0.00005 -0.00002 -0.00010 -0.00006 0.00017 0.00022 0.00022 0.00007 0.00005 0.00009 0.00009 -0.00004 0.00002 0.00001 0.00004 0.00000 0.00005 0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00006 -0.00004 0.00011 0.00008 0.00001 -0.00005 0.00004 0.00005 0.00001 -0.00001 0.00001 -0.00008 0.00001 0.00005 -0.00004 -0.00002 0.00007 -0.00002 -0.00005 -0.00008 -0.00002 0.00010 -0.00003 0.00007 -0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00005 0.00000 -0.00005 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00010 0.00010 0.00000 -0.00001 0.00003 -0.00002 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00002 -0.00012 0.00014 0.00051 0.00042 -0.00020 -0.00016 -0.00010 -0.00006 -0.00036 -0.00042 -0.00043 -0.00047 -0.00052 -0.00054 -0.00063 -0.00029 -0.00018 0.00005 -0.00021 0.00001 0.00000 -0.00006 0.00004 -0.00002 -0.00046 -0.00055 -0.00040 -0.00049 -0.00043 -0.00051 0.00051 0.00016 0.00024 -0.00012 -0.00006 -0.00003 0.00025 0.00028 0.00005 -0.00015 0.00014 -0.00006 0.00014 0.00011 0.00006 0.00003 -0.00035 -0.00009 0.00004 0.00030 -0.00005 0.00001 0.00001 0.00007 0.00005 0.00007 0.00002 0.00003 -0.00015 -0.00013 0.00004 0.00007 -0.00001 -0.00004 0.00002 -0.00001 0.00001 -0.00001 -0.00006 -0.00007 0.00001 -0.00002 0.00005 0.00002 -0.00005 -0.00002 -0.00008 -0.00004 3.42772 3.41449 3.40954 2.64108 1.88156 2.38048 2.62065 2.64899 2.78093 2.58309 2.71166 2.67529 2.87914 2.09068 2.08544 2.73401 2.68116 2.67708 2.67538 2.77414 2.65877 2.06537 2.65733 2.06565 2.65866 2.66192 2.06973 2.70114 2.07034 2.06966 2.66622 2.66420 2.06497 1.88620 1.96138 2.05904 2.26120 1.84156 1.84700 2.30413 2.13203 1.99810 1.90757 1.82849 1.90302 1.93611 1.88679 1.83256 2.09676 2.35383 2.15338 2.08336 2.04585 1.94225 2.14544 2.19550 2.03765 2.13381 2.11168 2.05741 2.09332 2.13245 2.09895 2.05228 2.13187 2.12224 2.08464 2.07630 2.12501 2.07936 2.07882 2.11750 2.08955 2.07614 2.12979 1.98553 2.16787 2.07233 2.11995 2.09090 2.08282 2.10615 2.09419 2.12131 2.06928 2.09259 -0.00271 3.13922 -0.00835 -3.09556 0.00863 -3.12469 3.08792 -0.04541 -2.24888 1.89412 -0.12425 0.95795 -1.18224 3.08258 0.00469 -3.13806 -0.00524 -3.13881 3.12910 -0.00447 3.13318 -0.01869 0.00099 3.13230 1.14794 -2.03201 -2.99260 0.11064 -0.91667 2.18657 0.00038 -3.14002 3.13218 -0.00821 0.00453 -3.13937 -3.12613 0.01315 -0.00823 3.11931 -3.11224 0.01530 -3.11477 0.02293 -0.00919 3.12851 -0.00019 -3.14144 3.14008 -0.00117 0.00226 3.14015 -3.12920 0.00869 -0.00138 3.14044 -3.14061 0.00120 3.11827 -0.01506 -0.00963 3.14023 3.14013 -0.00240 0.00241 -3.14012 -0.00211 3.13927 -3.14000 0.00137 0.00316 -3.13410 -3.13746 0.00846 -3.13998 -0.00259 -0.00660 3.13079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.003923 0.000902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.305880e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 20 21 21 15 20 22 19 31 19 7 8 9 12 10 13 11 23 24 12 14 15 16 19 17 25 18 26 21 20 27 18 28 29 22 22 30 1.8138 1.8068 1.8041 1.3976 0.9957 1.2596 1.3867 1.4018 1.4716 1.3669 1.4349 1.4157 1.5236 1.1063 1.1036 1.4468 1.4188 1.4166 1.4157 1.468 1.407 1.093 1.4062 1.0931 1.4069 1.4086 1.0953 1.4294 1.0956 1.0952 1.4109 1.4098 1.0927 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 7 7 8 6 6 6 10 6 6 6 11 11 23 8 8 12 9 9 15 7 7 10 8 8 17 10 10 18 1 1 11 11 11 20 13 13 18 14 14 17 4 4 5 2 2 16 15 15 22 3 3 20 4 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 31 8 9 9 12 10 13 13 11 23 24 23 24 24 12 14 14 15 16 16 10 19 19 17 25 25 18 26 26 11 21 21 20 27 27 18 28 28 17 29 29 5 12 12 16 22 22 22 30 30 20 21 21 108.0716 112.3822 117.9766 129.5511 105.5091 105.8246 132.0196 122.1542 114.48 109.295 104.7654 109.034 110.9354 108.1045 104.9948 120.1374 134.8658 123.3751 119.3689 117.2216 111.2869 122.9258 125.7873 116.7502 122.2544 120.9927 117.881 119.9376 122.1812 120.261 117.5877 122.1468 121.5925 119.441 118.9661 121.7544 119.1385 119.1067 121.3222 119.7234 118.9544 122.0337 113.7568 124.2095 118.7366 121.4624 119.8009 119.3348 120.6739 119.9896 121.5405 118.5617 119.8974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 8 9 7 7 9 9 7 7 7 8 8 8 6 6 6 6 13 13 6 6 10 10 6 6 23 23 24 24 8 8 14 14 8 8 12 12 9 9 16 16 9 9 15 15 7 7 10 10 8 8 25 25 10 10 26 26 1 1 11 11 11 11 27 27 13 13 28 28 2 2 16 16 15 15 30 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 19 19 7 7 8 8 8 8 9 9 9 9 9 9 12 12 10 10 10 10 13 13 13 13 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 21 21 21 21 20 20 20 20 18 18 18 18 22 22 22 22 22 22 22 5 12 12 12 10 13 10 13 11 23 24 11 23 24 10 19 12 14 12 14 17 25 17 25 15 16 15 16 15 16 7 19 7 19 18 26 18 26 1 21 1 21 20 27 20 27 4 5 4 5 18 28 18 28 17 29 17 29 22 30 22 30 2 22 2 22 14 29 14 29 3 21 3 21 3 20 3 -0.1484 179.856 -0.5077 -177.3863 0.5059 -179.0224 176.9301 -2.5982 -128.8311 108.5487 -7.0942 54.9131 -67.7072 176.6499 0.3044 -179.7812 -0.2896 -179.843 179.2965 -0.2569 179.5182 -1.0669 0.0542 179.4691 65.7984 -116.3941 -171.44 6.3675 -52.4968 125.3107 -0.0077 -179.9191 179.4474 -0.464 0.2628 -179.8712 -179.1286 0.7374 -0.4746 178.7317 -178.3259 0.8804 -178.4711 1.3073 -0.5301 179.2484 0.0092 -179.9863 179.9108 -0.0847 0.1323 179.9167 -179.2904 0.4939 -0.0819 179.9299 -179.9447 0.0672 178.6725 -0.8555 -0.5541 179.9179 179.9163 -0.1354 0.1368 -179.9149 -0.1211 179.8672 -179.9055 0.0828 0.1805 -179.5694 -179.7663 0.4838 -179.9049 -0.1477 -0.3736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.5316999999998 AuxInfo=1/0/N:18,17,14,13,16,21,9,11,10,15,20,22,8,12,19,1,2,3,7,6,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:31ClClClOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s6;s8;s9;s7s10;s8;s10;s1s11;s11;s13;s14s17;s4s5s12;s2s16;s15;s3s20s21;s9;s9;s13;s14;s16;s17;s18;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.197785 0.000000 5.361829 3.108187 0.000000 4.907444 10.030295 9.936829 0.000000 5.977620 10.279137 10.312071 2.235973 0.000000 3.199969 6.079999 6.719163 4.113139 4.588472 0.000000 3.199932 7.324365 7.634293 2.792237 3.641037 1.351180 0.000000 4.121686 6.076175 6.865850 4.616007 4.380954 1.415820 2.291279 0.000000 3.036445 5.206170 6.024223 5.192750 5.994989 1.478747 2.454973 2.600569 0.000000 4.620635 7.424952 7.931569 3.737310 3.031222 2.266380 2.302374 1.432206 3.715955 0.000000 2.698486 3.993406 4.516815 6.169091 6.830345 2.470303 3.501635 3.164232 1.507446 4.384078 0.000000 4.092798 8.056073 8.320593 2.362971 2.404346 2.188844 1.362034 2.287536 3.594507 1.447674 4.488397 0.000000 5.000544 5.347151 6.518627 5.995054 5.506383 2.590188 3.675234 1.409535 3.286902 2.480968 3.446332 3.640181 0.000000 5.816832 8.068231 8.610491 4.611390 3.196383 3.605489 3.693118 2.460851 4.997652 1.408280 5.511898 2.636186 2.877074 0.000000 1.711557 4.486317 3.980486 6.118254 6.870562 3.140810 3.803713 3.834526 2.537380 4.781721 1.405659 4.717477 4.265714 5.883738 0.000000 3.993613 2.689905 4.000134 7.445847 7.910238 3.493149 4.705029 3.819747 2.520500 5.190827 1.402074 5.577827 3.572310 6.128089 2.417484 0.000000 6.078275 6.202388 7.315973 6.522933 5.548905 3.761281 4.617576 2.379527 4.641732 2.786372 4.761164 4.196165 1.382479 2.448168 5.434253 4.806642 0.000000 6.430201 7.519921 8.319115 5.942794 4.567739 4.157210 4.627422 2.773514 5.346371 2.390853 5.643538 3.809484 2.453373 1.381726 6.138834 5.949165 1.423696 0.000000 4.960695 9.476278 9.531213 1.373108 1.213114 3.606951 2.512878 3.704643 4.936659 2.574900 5.841547 1.463114 4.994110 3.272355 5.899462 6.996745 5.332986 4.628429 0.000000 4.487205 1.710613 2.698682 8.470307 8.864956 4.676054 5.825818 4.865708 3.803222 6.168342 2.422022 6.623055 4.455593 6.977747 2.775710 1.396869 5.502572 6.675943 8.003257 0.000000 2.679942 3.998638 2.689871 7.333219 7.952854 4.431125 5.133865 4.887985 3.831210 5.835060 2.449419 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5.466657 4.374353 6.709861 2.851563 7.079424 5.136220 7.545307 2.431161 2.439331 6.175435 7.294130 8.406051 1.410889 1.409840 0.000000 4.271408 5.143553 6.603487 5.743003 6.492927 2.113169 3.097159 2.975578 1.106332 4.140624 2.155132 4.130321 3.426212 5.344047 3.469203 2.588594 4.779543 5.582317 5.456622 3.994553 4.622295 4.827782 0.000000 3.003981 6.016834 6.650261 4.823203 6.057994 2.052124 2.412690 3.407118 1.103561 4.259827 2.177288 3.743978 4.303626 5.644407 2.872629 3.298211 5.644428 6.202078 4.870554 4.512333 4.212041 4.879271 1.789025 0.000000 4.934986 4.541647 5.858210 6.811507 6.516608 2.939731 4.257761 2.202337 3.144595 3.494004 2.960044 4.484784 1.092956 3.993723 3.829228 2.851835 2.181219 3.470124 5.916922 3.652065 4.463086 4.383674 3.140631 4.238833 0.000000 6.517820 9.546565 9.981227 4.537548 2.607757 4.442760 4.263595 3.463559 5.890767 2.180799 6.578597 2.986018 3.993888 1.093101 6.880283 7.376996 3.473777 2.193072 3.142390 8.311538 7.865621 8.529821 6.259163 6.413093 5.086776 0.000000 4.980877 2.876661 4.975021 7.809646 8.278821 3.761489 5.042838 4.081879 2.727157 5.502638 2.174443 5.916613 3.719273 6.429952 3.416210 1.095255 4.970112 6.187149 7.354894 2.162916 3.908879 3.425567 2.312031 3.546844 2.807985 7.485105 0.000000 6.738769 6.371091 7.467104 7.687499 6.602693 4.706808 5.705665 3.402574 5.420662 3.908241 5.350071 5.314516 2.163544 3.451531 5.936774 5.276397 1.095580 2.183349 6.471773 5.790415 6.399792 6.328463 5.438824 6.459367 2.503303 4.366486 5.206101 0.000000 7.377282 8.670042 9.368680 6.829577 5.121659 5.263792 5.720824 3.891675 6.456053 3.418960 6.756012 4.782933 3.454400 2.168884 7.166408 7.113776 2.181383 1.095216 5.450351 7.803847 7.847625 8.144635 6.639826 7.297282 4.355016 2.531531 7.126169 2.492538 0.000000 2.882798 4.986245 2.889949 8.091345 8.688046 5.279603 5.993299 5.690958 4.765056 6.615990 3.459031 6.730222 5.755040 7.491414 2.177630 3.906442 6.726767 7.523192 7.828643 3.432013 1.092738 2.172976 5.596349 4.965192 5.366004 8.311120 5.001593 7.097860 8.377695 0.000000 6.135825 11.308909 11.383800 0.995657 2.377656 5.107621 3.764909 5.526291 6.163349 4.527915 7.292882 3.244185 6.889268 5.227244 7.377858 8.571863 7.329359 6.620685 1.951359 9.710631 8.662982 9.749996 6.724630 5.801615 7.715982 4.895069 8.799505 8.420379 7.326132 8.939544 0.000000 0.4123435 0.1149332 0.1015533 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= 243 243 243 244 244 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 13203 NPrTT= 66189 LenC2= 10868 LenP2D= 33923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.80D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 243 243 243 243 243 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2215.39420178240 -2215.29489581891 0.099305963495 -2215.59816441335 -0.303268594440 -2215.50293630165 0.095228111697 -2215.75928940660 -0.256353104947 -2215.77171708509 -0.012427678494 -2215.77421725740 -0.002500172308 -2215.77473748022 -0.000520222825 -2215.77480042710 -0.000062946875 -2215.77480434350 -0.000003916406 -2215.77469176639 0.000112577116 -2215.77469187886 -0.000000112471 -2215.77469179800 0.000000080857 -2215.77469293764 -0.000001139641 -2215.77469302356 -0.000000085919 -2215.77469302702 -0.000000003460 -2215.77469302727 -0.000000000250 -2215.77469302740 -0.000000000129 -2215.77469302738 0.000000000024 -2215.77469303 19 2.209149380965e+03 -9.456634701280e+03 2.917232716736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845111. IVT= 227688 IEndB= 227688 NGot= 939524096 MDV= 345774578 LenX= 345774578 LenY= 345705493 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.69545473e-01 5.45590044e-01 5.47408588e-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 17 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.023844178 -0.042001129 -0.010700555 -0.025320465 0.041511034 0.011586710 -0.038689653 0.005826296 -0.029843274 -0.009439833 -0.026803979 0.014532351 0.050808016 0.032491645 -0.040816299 -0.006983256 0.017541809 -0.002256864 0.013376562 -0.026418783 0.005505577 0.001378277 -0.007075000 0.002400079 0.006031594 -0.004976244 0.014095546 -0.005129898 -0.007037246 0.005413299 0.002476429 0.003399079 0.007973454 -0.002794916 0.014308363 -0.003039637 -0.010535500 -0.011738714 0.010752643 0.012059278 -0.013752621 -0.002735700 -0.018850795 0.025120260 0.003425975 0.001365130 -0.001678236 0.000670817 0.007054098 0.013716499 -0.008505777 -0.003053520 0.016341757 -0.003716109 -0.039398189 -0.021094209 0.029972400 0.016894461 -0.021919953 -0.002788360 0.000647002 -0.003270705 -0.002726183 0.024229912 -0.007059856 0.015865756 -0.002138291 -0.002549605 -0.006903834 0.007595022 0.010551755 -0.007998942 -0.004349121 0.003460463 0.001362004 0.000545433 0.000743234 -0.000518531 0.000239407 0.000472590 0.001364728 -0.001811778 0.002914616 0.000109788 0.002100869 0.002357181 -0.002039808 -0.000220208 0.000451980 0.000474383 -0.001930249 0.006167717 -0.000915637 0.050808016 0.015714807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2215.79862902862 -2215.79865796471 -0.000028936096 -2215.79865790486 0.000000059857 -2215.79865813358 -0.000000228726 -2215.79865820810 -0.000000074517 -2215.79865821610 -0.000000007998 -2215.79865821633 -0.000000000236 -2215.79865821655 -0.000000000218 -2215.79865821653 0.000000000020 -2215.79865822 9 2.208012507082e+03 -9.364185508514e+03 2.871602954752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845111. IVT= 227688 IEndB= 227688 NGot= 939524096 MDV= 345774578 LenX= 345774578 LenY= 345705493 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= 34453 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.733465 -100.733341 -100.728779 -18.806741 -18.763662 -14.096894 -14.052446 -10.040557 -10.008161 -10.005380 -10.002218 -9.978443 -9.969331 -9.963179 -9.959929 -9.959687 -9.952667 -9.930640 -9.928323 -9.924072 -9.919412 -9.917608 -9.212341 -9.212215 -9.207702 -7.038591 -7.038443 -7.033709 -7.024269 -7.024123 -7.023563 -7.023503 -7.019769 -7.019041 -1.014699 -0.986552 -0.932127 -0.866902 -0.830216 -0.808287 -0.801547 -0.794684 -0.774725 -0.730748 -0.711033 -0.698452 -0.687993 -0.663998 -0.615481 -0.601488 -0.586585 -0.572117 -0.545052 -0.534050 -0.498856 -0.492007 -0.478291 -0.473783 -0.451523 -0.448609 -0.435960 -0.423856 -0.422174 -0.414528 -0.407224 -0.403028 -0.400641 -0.398890 -0.391125 -0.380427 -0.368919 -0.364589 -0.345524 -0.338083 -0.336432 -0.325386 -0.321741 -0.318039 -0.305793 -0.294384 -0.291441 -0.286532 -0.276651 -0.267123 -0.261155 -0.259762 -0.242091 -0.234531 -0.233631 -0.214215 -0.097855 -0.087692 -0.083880 -0.070302 -0.053515 -0.037520 -0.033945 -0.001257 0.037526 0.040147 0.042633 0.073444 0.080984 0.090991 0.098299 0.103033 0.107938 0.123937 0.126279 0.134052 0.138912 0.145173 0.151158 0.157157 0.158328 0.174570 0.190124 0.198225 0.208952 0.209450 0.220149 0.227364 0.239639 0.247154 0.251767 0.261025 0.270178 0.273275 0.279733 0.286902 0.295578 0.299086 0.303856 0.309554 0.312911 0.323441 0.330299 0.335408 0.336932 0.342952 0.344460 0.349945 0.357746 0.362131 0.369644 0.374618 0.382837 0.384717 0.391176 0.393781 0.397990 0.412716 0.414640 0.424600 0.435909 0.443668 0.451153 0.457206 0.468656 0.482815 0.493538 0.496540 0.500193 0.508133 0.514147 0.518684 0.526360 0.538779 0.562849 0.573540 0.577021 0.596439 0.608641 0.613627 0.617279 0.626584 0.626928 0.635314 0.652957 0.655780 0.679835 0.682908 0.684375 0.691904 0.696681 0.709496 0.720840 0.739157 0.773657 0.785107 0.788774 0.801739 0.812427 0.823969 0.834872 0.849496 0.871049 0.879321 0.893853 0.908731 0.917826 0.937885 0.954288 0.961051 0.978111 0.991853 0.998316 1.022616 1.031730 1.077844 1.105707 1.115648 1.131769 1.136522 1.144686 1.166552 1.171790 1.203280 1.241775 1.257941 1.297870 1.346683 1.379491 1.439598 1.490014 1.529989 1.604820 1.716066 5.829744 5.832024 5.863211 5.868844 5.870729 5.890568 5.893587 5.921081 5.936718 8.708801 8.841120 8.886137 22.225264 22.257485 22.463746 22.470804 22.542351 22.543769 22.565238 22.584400 22.622232 22.631571 22.644920 22.665928 22.706722 22.744454 22.778449 31.472759 31.534514 41.466515 41.539029 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5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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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 Cl Cl Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H 0.007135 0.007332 0.018716 -0.401796 -0.260724 -0.198699 -0.003829 0.366202 -0.546042 0.069789 0.650349 -0.064629 -0.333435 -0.346221 -0.348505 -0.392557 -0.218699 -0.234450 0.146808 -0.093149 -0.184853 -0.102830 0.245380 0.275913 0.251334 0.286556 0.275177 0.230009 0.231647 0.287004 0.381066 0.00000 -6.77379585e-01 5.37912395e-01 4.70283989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7217 1.3672 1.1953 2.5025 -159.3552 -140.2590 -142.4361 3.6221 0.0298 0.4913 -12.0051 7.0911 4.9140 3.6221 0.0298 0.4913 246.4094 -50.0131 -0.3367 122.7146 -60.6841 -4.4375 62.8770 -13.0925 -21.1233 -17.0624 -10030.4245 -2509.9876 -925.4546 726.9988 212.7992 636.1898 -36.6208 51.6762 2.3356 -1815.8181 -1749.9430 -603.7798 -63.1147 -25.8743 293.3130 0 -2215.7986582 9.539E-9 2.306E-5 -8.9254996,5.2720687,3.6534309,2.6929648,0.0221493,0.3652522 C01 [X(C15H9Cl3N2O2)] -0.6773796 0.5379124 0.470284 @ 0.000015858 -0.000022893 -0.000003268 -0.000033585 0.000044794 0.000014865 -0.000052024 0.000006586 -0.000039488 0.000000231 -0.000022965 0.000025755 0.000065539 0.000014582 -0.000021153 -0.000007367 0.000035132 0.000031531 -0.000010356 -0.000015802 -0.000059689 0.000004363 0.000009747 -0.000018524 0.000008345 0.000010085 0.000020647 -0.000016903 -0.000025179 -0.000021952 0.000008191 -0.000008782 0.000002400 0.000060057 0.000022487 0.000044379 -0.000023334 -0.000017876 0.000019979 0.000003904 -0.000007168 0.000009226 -0.000020583 0.000013039 -0.000022542 -0.000014832 -0.000002941 -0.000018065 0.000012386 0.000008184 -0.000017669 -0.000016678 0.000004304 0.000010160 -0.000085737 0.000016377 0.000020534 0.000040156 -0.000035317 0.000005243 0.000004646 0.000008387 0.000016335 0.000048238 -0.000035874 0.000007853 0.000000894 0.000005870 0.000006678 -0.000006978 -0.000004033 0.000000027 0.000005866 0.000006021 -0.000011630 -0.000004621 0.000003703 0.000000276 -0.000007426 0.000003400 -0.000003350 0.000000372 -0.000001734 -0.000000039 -0.000001679 -0.000000906 -0.000001798 0.000001616 -0.000004166 0.000000017 0.000021437 -0.000007062 0.000003262 346.5316999999998 AuxInfo=1/0/N:18,17,14,13,16,21,9,11,10,15,20,22,8,12,19,1,2,3,7,6,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:31ClClClOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s6;s8;s9;s7s10;s8;s10;s1s11;s11;s13;s14s17;s4s5s12;s2s16;s15;s3s20s21;s9;s9;s13;s14;s16;s17;s18;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000206431 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H9Cl3N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.5316999999998 0 1 AuxInfo=1/0/N:18,17,14,13,16,21,9,11,10,15,20,22,8,12,19,1,2,3,7,6,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:31ClClClOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s6;s8;s9;s7s10;s8;s10;s1s11;s11;s13;s14s17;s4s5s12;s2s16;s15;s3s20s21;s9;s9;s13;s14;s16;s17;s18;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30949.inp" -scrdir="/scratch/" chk=000206431-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 000206431 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 35 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000192 0.000051 0.029075 0.009126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.602585e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2068.7714235228 262 600 262 90 90 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 31 31 31 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 0 346.5316999999998 AuxInfo=1/0/N:18,17,14,13,16,21,9,11,10,15,20,22,8,12,19,1,2,3,7,6,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:31ClClClOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s6;s8;s9;s7s10;s8;s10;s1s11;s11;s13;s14s17;s4s5s12;s2s16;s15;s3s20s21;s9;s9;s13;s14;s16;s17;s18;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.421797 0.000000 5.512709 3.297654 0.000000 5.292760 10.325670 10.470361 0.000000 6.236232 10.653852 10.865297 2.325385 0.000000 3.317328 6.260023 6.945032 4.133495 4.598317 0.000000 3.496974 7.567748 8.013165 2.777135 3.648788 1.386738 0.000000 4.128441 6.347668 7.113709 4.644654 4.380019 1.401810 2.317014 0.000000 3.182462 5.299186 6.178367 5.167729 5.988194 1.471592 2.450156 2.599579 0.000000 4.707967 7.761048 8.310711 3.780682 3.025131 2.262988 2.323258 1.434924 3.711555 0.000000 2.808264 4.110849 4.655378 6.309675 6.977793 2.518907 3.624020 3.215773 1.523551 4.483514 0.000000 4.327139 8.356782 8.752674 2.400257 2.412682 2.192070 1.366906 2.286147 3.579109 1.446787 4.608874 0.000000 4.886742 5.605411 6.636210 6.035265 5.514084 2.574127 3.705032 1.415702 3.287937 2.495089 3.434164 3.647844 0.000000 5.856841 8.463724 9.014813 4.674215 3.184514 3.610101 3.723111 2.473133 5.005825 1.418815 5.616628 2.646207 2.900858 0.000000 1.813781 4.608654 4.083339 6.445551 7.151738 3.221456 4.043684 3.865267 2.588957 4.917063 1.416631 4.946619 4.161544 6.001128 0.000000 4.105149 2.774145 4.116875 7.582790 8.097244 3.575021 4.829425 3.965360 2.537946 5.367936 1.415735 5.729596 3.700989 6.335998 2.417847 0.000000 5.972399 6.538443 7.493498 6.591934 5.562036 3.768806 4.667754 2.403491 4.665920 2.812947 4.793112 4.221039 1.406952 2.471911 5.374468 4.982505 0.000000 6.389837 7.910754 8.631620 6.025514 4.580017 4.169727 4.678053 2.796848 5.368440 2.419998 5.721092 3.838868 2.477796 1.406190 6.174014 6.154544 1.429396 0.000000 5.241973 9.807116 10.046176 1.397560 1.259648 3.609212 2.490960 3.715385 4.909853 2.594656 5.973576 1.468005 5.020105 3.311341 6.176529 7.155515 5.382649 4.689000 0.000000 4.615336 1.806754 2.812214 8.734685 9.177374 4.795913 6.030309 5.044348 3.847444 6.419423 2.465371 6.869340 4.577762 7.264365 2.802362 1.408640 5.689496 6.932799 8.282113 0.000000 2.762740 4.120560 2.770326 7.757120 8.343856 4.536073 5.415255 4.963555 3.884374 6.041123 2.471282 6.223142 4.958768 6.967592 1.406912 2.813719 6.035393 6.946092 7.442233 2.441559 0.000000 4.083470 2.813530 1.804135 8.810059 9.285201 5.185866 6.273709 5.466657 4.374352 6.709861 2.851562 7.079423 5.136220 7.545308 2.431162 2.439332 6.175435 7.294130 8.406051 1.410889 1.409840 0.000000 4.271408 5.143553 6.603487 5.743003 6.492927 2.113169 3.097158 2.975578 1.106332 4.140623 2.155132 4.130320 3.426212 5.344047 3.469203 2.588594 4.779543 5.582316 5.456621 3.994554 4.622296 4.827782 0.000000 3.003981 6.016834 6.650261 4.823203 6.057995 2.052124 2.412691 3.407118 1.103561 4.259826 2.177288 3.743978 4.303626 5.644407 2.872629 3.298211 5.644428 6.202077 4.870554 4.512332 4.212041 4.879271 1.789025 0.000000 4.934986 4.541647 5.858211 6.811506 6.516608 2.939731 4.257761 2.202337 3.144594 3.494003 2.960045 4.484783 1.092955 3.993722 3.829228 2.851835 2.181219 3.470124 5.916921 3.652065 4.463087 4.383675 3.140631 4.238833 0.000000 6.517819 9.546564 9.981227 4.537547 2.607756 4.442759 4.263594 3.463559 5.890766 2.180799 6.578597 2.986017 3.993887 1.093100 6.880282 7.376996 3.473777 2.193072 3.142390 8.311537 7.865620 8.529821 6.259162 6.413092 5.086775 0.000000 4.980878 2.876660 4.975022 7.809646 8.278822 3.761489 5.042838 4.081879 2.727158 5.502638 2.174444 5.916613 3.719272 6.429952 3.416211 1.095255 4.970112 6.187149 7.354894 2.162916 3.908880 3.425568 2.312032 3.546844 2.807985 7.485105 0.000000 6.738769 6.371090 7.467104 7.687499 6.602693 4.706808 5.705665 3.402574 5.420661 3.908241 5.350072 5.314515 2.163544 3.451531 5.936773 5.276396 1.095580 2.183349 6.471773 5.790415 6.399792 6.328462 5.438824 6.459366 2.503303 4.366486 5.206101 0.000000 7.377282 8.670042 9.368680 6.829577 5.121658 5.263792 5.720824 3.891675 6.456053 3.418961 6.756013 4.782933 3.454401 2.168884 7.166408 7.113776 2.181383 1.095217 5.450350 7.803848 7.847626 8.144636 6.639826 7.297282 4.355016 2.531531 7.126169 2.492539 0.000000 2.882798 4.986244 2.889949 8.091345 8.688047 5.279604 5.993298 5.690958 4.765056 6.615990 3.459030 6.730222 5.755040 7.491414 2.177630 3.906443 6.726768 7.523192 7.828643 3.432013 1.092737 2.172976 5.596349 4.965192 5.366004 8.311119 5.001593 7.097860 8.377695 0.000000 6.135825 11.308909 11.383801 0.995657 2.377656 5.107621 3.764910 5.526291 6.163349 4.527915 7.292882 3.244185 6.889268 5.227244 7.377858 8.571864 7.329359 6.620685 1.951360 9.710631 8.662982 9.749996 6.724630 5.801616 7.715982 4.895068 8.799506 8.420379 7.326132 8.939544 0.000000 C15H9Cl3N2O2 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 0 346.5316999999998 AuxInfo=1/0/N:18,17,14,13,16,21,9,11,10,15,20,22,8,12,19,1,2,3,7,6,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,22.1/rA:31ClClClOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s6;s8;s9;s7s10;s8;s10;s1s11;s11;s13;s14s17;s4s5s12;s2s16;s15;s3s20s21;s9;s9;s13;s14;s16;s17;s18;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4123435 0.1149332 0.1015533 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= 13203 NPrTT= 66189 LenC2= 10868 LenP2D= 33923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.80D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 244 244 244 244 244 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2215.44223403965 -2214.68381967129 0.758414368360 -2215.37961703314 -0.695797361856 -2215.68261390220 -0.302996869053 -2215.73651748584 -0.053903583641 -2215.78948096386 -0.052963478028 -2215.79669691436 -0.007215950492 -2215.79824555742 -0.001548643064 -2215.79841167823 -0.000166120807 -2215.79843073674 -0.000019058511 -2215.79843613662 -0.000005399877 -2215.79862078554 -0.000184648926 -2215.79862033127 0.000000454275 -2215.79862102873 -0.000000697462 -2215.79862141846 -0.000000389736 -2215.79862155373 -0.000000135266 -2215.79862155928 -0.000000005550 -2215.79862155941 -0.000000000134 -2215.79862155944 -0.000000000032 -2215.79862155951 -0.000000000062 -2215.79862156 20 2.208012757609e+03 -9.364185947160e+03 2.871603144468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845535. IVT= 228112 IEndB= 228112 NGot= 939524096 MDV= 345774154 LenX= 345774154 LenY= 345705069 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= 34453 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602626963. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.61D-14 1.04D-09 XBig12= 6.48D+02 1.51D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.61D-14 1.04D-09 XBig12= 2.07D+02 2.70D+00. 93 vectors produced by pass 2 Test12= 1.61D-14 1.04D-09 XBig12= 1.06D+00 1.14D-01. 93 vectors produced by pass 3 Test12= 1.61D-14 1.04D-09 XBig12= 2.22D-03 4.35D-03. 88 vectors produced by pass 4 Test12= 1.61D-14 1.04D-09 XBig12= 8.86D-07 9.04D-05. 25 vectors produced by pass 5 Test12= 1.61D-14 1.04D-09 XBig12= 1.17D-10 1.10D-06. 3 vectors produced by pass 6 Test12= 1.61D-14 1.04D-09 XBig12= 2.25D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 488 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.879 -40.680 201.395 -8.068 -6.917 142.683 541.143 -97.616 416.508 -39.511 -28.920 290.900 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3009.100S 2017-11-14T20:28:31.000+01:00 -100.73347 -100.73334 -100.72876 -18.80674 -18.76366 -14.09689 -14.05245 -10.04056 -10.00816 -10.00538 -10.00221 -9.97844 -9.96933 -9.96319 -9.95992 -9.95968 -9.95267 -9.93064 -9.92833 -9.92408 -9.91942 -9.91761 -9.21235 -9.21221 -9.20769 -7.03860 -7.03844 -7.03369 -7.02427 -7.02412 -7.02357 -7.02350 -7.01975 -7.01903 -1.01470 -0.98655 -0.93213 -0.86689 -0.83021 -0.80829 -0.80155 -0.79469 -0.77471 -0.73075 -0.71104 -0.69845 -0.68800 -0.66400 -0.61548 -0.60149 -0.58658 -0.57212 -0.54505 -0.53405 -0.49885 -0.49200 -0.47829 -0.47378 -0.45152 -0.44861 -0.43596 -0.42386 -0.42218 -0.41453 -0.40722 -0.40303 -0.40064 -0.39889 -0.39113 -0.38043 -0.36892 -0.36459 -0.34552 -0.33809 -0.33643 -0.32539 -0.32174 -0.31804 -0.30579 -0.29438 -0.29144 -0.28653 -0.27665 -0.26712 -0.26115 -0.25976 -0.24209 -0.23453 -0.23363 -0.21422 -0.09786 -0.08770 -0.08388 -0.07029 -0.05352 -0.03752 -0.03395 -0.00126 0.03752 0.04015 0.04263 0.07344 0.08099 0.09098 0.09830 0.10303 0.10794 0.12394 0.12628 0.13404 0.13891 0.14517 0.15116 0.15716 0.15831 0.17456 0.19011 0.19822 0.20894 0.20944 0.22010 0.22733 0.23962 0.24715 0.25176 0.26100 0.27017 0.27327 0.27973 0.28690 0.29560 0.29909 0.30384 0.30955 0.31289 0.32344 0.33030 0.33539 0.33696 0.34296 0.34446 0.34995 0.35774 0.36215 0.36963 0.37462 0.38283 0.38471 0.39118 0.39379 0.39799 0.41269 0.41464 0.42461 0.43591 0.44366 0.45115 0.45720 0.46865 0.48282 0.49353 0.49655 0.50018 0.50811 0.51415 0.51869 0.52636 0.53876 0.56286 0.57356 0.57704 0.59646 0.60863 0.61363 0.61728 0.62659 0.62692 0.63530 0.65296 0.65577 0.67981 0.68292 0.68439 0.69190 0.69669 0.70951 0.72084 0.73917 0.77365 0.78511 0.78878 0.80171 0.81242 0.82399 0.83487 0.84950 0.87106 0.87931 0.89384 0.90873 0.91782 0.93787 0.95431 0.96105 0.97809 0.99184 0.99836 1.02263 1.03172 1.07785 1.10571 1.11563 1.13175 1.13651 1.14467 1.16656 1.17180 1.20329 1.24178 1.25794 1.29788 1.34668 1.37949 1.43959 1.49002 1.52998 1.60482 1.71607 5.82976 5.83200 5.86320 5.86884 5.87073 5.89057 5.89359 5.92110 5.93674 8.70880 8.84114 8.88614 22.22527 22.25748 22.46375 22.47081 22.54236 22.54377 22.56523 22.58441 22.62223 22.63157 22.64493 22.66592 22.70672 22.74446 22.77845 31.47276 31.53452 41.46652 41.53903 217.60139 217.74868 217.80256 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 Cl Cl Cl O O N N C C C C C C C C C C C C C C C H H H H H H H H H 0.007087 0.007382 0.018743 -0.401788 -0.260715 -0.198659 -0.003833 0.365947 -0.546026 0.069951 0.650433 -0.064631 -0.333363 -0.346241 -0.348318 -0.392585 -0.218703 -0.234475 0.146769 -0.093250 -0.184906 -0.102904 0.245358 0.275903 0.251368 0.286529 0.275167 0.230017 0.231656 0.287017 0.381071 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 Cl Cl Cl O O N N C C C C C C C C C C C C C C C 0.007087 0.007382 0.018743 -0.020716 -0.260715 -0.198659 -0.003833 0.365947 -0.024765 0.069951 0.650433 -0.064631 -0.081995 -0.059712 -0.348318 -0.117417 0.011314 -0.002819 0.146769 -0.093250 0.102111 -0.102904 0.00000 -7.88355321e-01 3.76544231e-01 4.54119983e-01 2.95878605e+02 -4.06796330e+01 2.01395192e+02 -8.06754762e+00 -6.91709758e+00 1.42683290e+02 -7.3358 -4.3296 -0.0015 -0.0010 0.0011 4.7148 14.1144 27.8106 29.3727 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0193 27.7950 29.3421 58.6764 65.7308 118.3561 122.9127 126.2846 142.3740 173.7055 182.9691 198.4894 218.2346 236.1181 261.4952 308.8791 323.2243 334.4296 337.2960 397.0976 408.7871 432.4874 447.8297 479.3820 515.6429 533.0402 555.3223 568.5524 579.4243 595.4231 616.6395 637.9064 661.5326 669.8536 693.5920 721.8363 742.5385 754.3422 762.2600 783.1432 787.4004 864.5168 869.0440 879.4832 893.8370 950.3631 957.7835 967.4343 995.3093 1010.1788 1036.3377 1049.1877 1089.1643 1124.8794 1136.5125 1148.8364 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