Gaussian 09 GINC-KIMIK2075 CBGUSER 000103772 EM64L-G09RevD.01 29-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 145.5453 0 1 AuxInfo=1/0/N:9,5,7,4,10,6,8,3,1,2/rA:26ClNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s2;s3;s1s8;s3;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20371.inp" -scrdir="/scratch/" chk=000103772.chk nprocshared=4 mem=3GB #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 000103772 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 35 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 3 6 8 4 9 11 5 12 13 7 16 17 7 14 15 18 19 10 20 21 22 23 24 25 26 1.7798 1.4755 1.4671 1.4602 1.5408 1.5366 1.0986 1.5258 1.0983 1.0964 1.5235 1.0958 1.0961 1.5287 1.0968 1.0922 1.096 1.0978 1.5208 1.0972 1.0973 1.0946 1.0959 1.0939 1.0898 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 2 2 4 4 9 3 3 3 5 5 12 4 4 4 7 7 16 2 2 2 7 7 14 5 5 5 6 6 18 2 2 2 10 10 20 3 3 3 22 22 23 1 1 1 8 8 25 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 8 8 4 9 11 9 11 11 5 12 13 12 13 13 7 16 17 16 17 17 7 14 15 14 15 15 6 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 8 25 26 25 26 26 113.4128 113.1295 111.072 109.6277 115.2282 107.6487 110.9767 106.1124 106.7565 112.5184 108.937 110.4267 108.7373 109.6427 106.3735 110.3436 109.8844 110.0706 109.8762 109.7641 106.8384 111.3312 111.3742 112.568 109.9761 104.3124 106.9691 111.749 109.6447 109.2438 109.7985 109.4487 106.8292 109.9953 111.2871 109.7321 109.5811 108.7207 107.4561 111.3952 110.2884 112.5984 106.8308 108.0186 107.4581 110.2825 103.7658 107.7352 114.1076 111.6263 108.8717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 3 3 3 8 8 8 3 3 3 6 6 6 2 2 2 9 9 9 11 11 11 2 2 2 4 4 4 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 16 16 16 17 17 17 2 2 2 14 14 14 15 15 15 2 2 2 20 20 20 21 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 4 9 11 4 9 11 7 14 15 7 14 15 10 20 21 10 20 21 5 12 13 5 12 13 5 12 13 22 23 24 22 23 24 22 23 24 7 16 17 7 16 17 7 16 17 6 18 19 6 18 19 6 18 19 5 18 19 5 18 19 5 18 19 1 25 26 1 25 26 1 25 26 -56.9496 69.0782 -171.9521 175.3885 -58.5837 60.386 57.536 -65.6034 174.2602 -173.7401 63.1205 -57.0158 -170.0472 68.3162 -50.4851 61.0773 -60.5592 -179.3606 54.4913 -66.1648 177.3604 -73.9247 165.4191 48.9443 170.4716 49.8154 -66.6593 63.4471 -178.1031 -58.0817 -171.2201 -52.7704 67.2511 -56.0165 62.4332 -177.5453 -52.6956 -174.0078 68.5984 68.0753 -53.2369 -170.6307 -176.0034 62.6844 -54.7093 51.9154 173.8948 -69.3474 173.2324 -64.7881 51.9697 -69.5607 52.4187 169.1765 -54.2445 -176.1355 66.8995 69.6909 -52.2001 -169.1651 -175.9015 62.2075 -54.7575 -179.3268 -63.0124 60.9465 -56.6787 59.6358 -176.4053 60.497 176.8114 -59.2297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 4656 NPrTT= 22412 LenC2= 4433 LenP2D= 15379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.18D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00304 0.00551 0.00594 0.00666 0.01020 0.01364 0.02383 0.02758 0.04076 0.04418 0.04486 0.04644 0.04778 0.04978 0.05071 0.05335 0.05371 0.05551 0.05723 0.05764 0.05832 0.05865 0.06092 0.07000 0.07999 0.08007 0.08269 0.08426 0.08785 0.09185 0.09998 0.12068 0.12745 0.13780 0.14919 0.15406 0.15957 0.16007 0.16041 0.16232 0.17631 0.18820 0.19891 0.21133 0.22277 0.26759 0.27732 0.28815 0.28942 0.29084 0.29394 0.30197 0.33738 0.33860 0.33898 0.33928 0.33967 0.33996 0.34104 0.34120 0.34145 0.34150 0.34216 0.34252 0.34299 0.34480 0.34617 0.34788 0.35024 0.35547 0.39907 RFO step: Lambda=-5.54995106D-07. 1 2 3 0.00157632 0.00000249 0.00000000 0.00000320 0.00000231 0.00000231 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 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 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 3.59881 2.82177 2.80175 2.79313 2.93169 2.94233 2.09524 2.92371 2.09275 2.09238 2.92138 2.09092 2.09531 2.91455 2.11511 2.09018 2.09211 2.09276 2.90092 2.10247 2.08826 2.08969 2.08954 2.08671 2.07865 2.07673 2.00108 2.01806 1.99338 1.90116 1.98968 1.85371 1.95967 1.87812 1.87511 1.96156 1.88748 1.90723 1.89967 1.92930 1.87617 1.92462 1.91717 1.92353 1.92645 1.91161 1.85948 1.93365 1.95162 1.89113 1.90967 1.91617 1.85995 1.92948 1.93258 1.91053 1.91280 1.89689 1.88057 1.88667 1.97225 1.92003 1.91643 1.90174 1.86592 1.93822 1.92242 1.95884 1.87904 1.88226 1.88020 1.92176 1.83814 1.84720 1.96449 1.95391 1.93110 -0.98287 1.22076 -3.00119 2.92479 -1.15476 0.90646 1.01278 -1.12255 3.11585 -2.88397 1.26389 -0.78089 -2.31623 1.84233 -0.24156 1.58808 -0.53655 -2.62044 0.94093 -1.15646 3.08941 -1.27989 2.90591 0.86859 2.94347 0.84608 -1.19124 0.95874 3.03874 -1.14965 3.13139 -1.07181 1.02300 -1.09018 0.98981 3.08461 -0.94914 -3.07613 1.16346 1.14117 -0.98582 -3.02942 -3.08520 1.07100 -0.97260 0.94341 3.06672 -1.14564 3.06489 -1.09499 0.97584 -1.17629 0.94702 3.01785 -0.96556 -3.10049 1.13169 1.19404 -0.94090 -2.99190 -3.05368 1.09457 -0.95643 -3.07014 -1.02507 1.16325 -0.91145 1.13363 -2.96124 1.12679 -3.11132 -0.92300 -0.00016 0.00011 -0.00001 -0.00013 0.00002 0.00013 -0.00001 0.00005 -0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00004 0.00012 0.00002 0.00001 -0.00001 0.00012 0.00008 0.00005 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00004 0.00001 -0.00003 0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00003 -0.00003 -0.00003 0.00004 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00014 -0.00002 -0.00001 -0.00008 -0.00006 0.00002 -0.00006 0.00002 -0.00004 0.00004 0.00003 0.00002 -0.00009 0.00000 0.00007 0.00005 -0.00005 0.00002 0.00002 0.00005 0.00001 -0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00004 -0.00007 -0.00004 -0.00078 -0.00019 -0.00030 -0.00011 0.00010 0.00016 0.00005 0.00012 0.00004 0.00007 0.00001 0.00007 0.00002 0.00013 0.00019 0.00011 0.00008 0.00007 0.00016 0.00028 0.00002 0.00006 0.00009 0.00008 0.00016 0.00002 0.00013 -0.00012 0.00001 0.00030 -0.00021 0.00005 -0.00007 0.00007 -0.00013 -0.00011 -0.00012 -0.00002 -0.00003 0.00016 0.00011 -0.00007 0.00009 0.00004 -0.00020 0.00012 0.00002 0.00001 0.00023 -0.00012 -0.00008 0.00003 -0.00006 0.00017 0.00005 0.00002 -0.00034 0.00004 0.00007 0.00049 0.00011 -0.00045 -0.00025 0.00007 0.00002 -0.00013 0.00005 -0.00010 0.00017 -0.00008 0.00011 0.00011 0.00017 0.00038 -0.00028 -0.00019 -0.00013 0.00028 0.00027 0.00003 0.00021 0.00020 -0.00005 -0.00039 -0.00045 -0.00043 -0.00038 -0.00043 -0.00042 -0.00069 -0.00079 -0.00057 -0.00082 -0.00092 -0.00071 -0.00024 -0.00006 -0.00012 -0.00014 0.00003 -0.00003 0.00001 0.00018 0.00012 0.00033 0.00048 0.00059 0.00051 0.00066 0.00077 0.00048 0.00063 0.00074 0.00019 0.00043 0.00032 -0.00004 0.00019 0.00009 0.00017 0.00041 0.00031 0.00002 -0.00027 -0.00015 -0.00005 -0.00034 -0.00021 -0.00007 -0.00035 -0.00023 0.00010 0.00016 0.00025 0.00033 0.00039 0.00048 0.00023 0.00029 0.00038 -0.00119 -0.00108 -0.00162 -0.00089 -0.00078 -0.00132 -0.00096 -0.00086 -0.00140 -0.00084 0.00020 0.00000 -0.00040 -0.00006 0.00046 -0.00005 0.00005 -0.00004 -0.00017 0.00001 -0.00002 -0.00013 0.00010 0.00021 0.00000 -0.00003 -0.00011 0.00034 0.00001 0.00012 -0.00009 -0.00015 -0.00009 0.00000 -0.00002 0.00062 0.00063 0.00065 -0.00019 0.00021 -0.00005 0.00027 -0.00005 -0.00021 -0.00008 0.00006 -0.00021 -0.00018 0.00013 0.00029 0.00000 0.00003 -0.00009 -0.00002 0.00007 0.00001 0.00033 0.00012 0.00004 -0.00036 0.00016 -0.00031 -0.00016 0.00007 -0.00019 0.00013 0.00001 0.00014 0.00033 -0.00029 0.00094 -0.00054 -0.00031 -0.00015 -0.00030 0.00025 -0.00031 0.00021 0.00006 0.00011 -0.00033 -0.00007 0.00036 0.00021 -0.00026 0.00011 0.00084 0.00120 0.00102 -0.00167 -0.00131 -0.00148 -0.00117 -0.00103 -0.00075 0.00129 0.00143 0.00171 0.00268 0.00331 0.00304 0.00019 0.00083 0.00056 0.00013 0.00036 0.00009 -0.00020 0.00003 -0.00024 -0.00006 0.00018 -0.00009 0.00051 0.00075 0.00086 0.00064 0.00088 0.00099 0.00059 0.00083 0.00094 -0.00099 -0.00099 -0.00097 -0.00109 -0.00108 -0.00106 -0.00077 -0.00077 -0.00074 0.00035 0.00045 0.00055 0.00038 0.00048 0.00058 0.00042 0.00052 0.00062 0.00078 0.00070 0.00046 0.00090 0.00083 0.00058 0.00041 0.00034 0.00010 -0.00223 -0.00241 -0.00231 -0.00271 -0.00289 -0.00279 -0.00337 -0.00355 -0.00345 -0.00162 0.00001 -0.00031 -0.00051 0.00004 0.00062 0.00000 0.00016 0.00000 -0.00011 0.00002 0.00005 -0.00011 0.00023 0.00040 0.00011 0.00005 -0.00004 0.00050 0.00030 0.00014 -0.00003 -0.00006 0.00000 0.00016 0.00001 0.00076 0.00053 0.00067 0.00011 0.00000 0.00000 0.00019 0.00002 -0.00034 -0.00018 -0.00006 -0.00023 -0.00021 0.00029 0.00041 -0.00007 0.00012 -0.00005 -0.00021 0.00019 0.00003 0.00033 0.00034 -0.00008 -0.00044 0.00019 -0.00037 0.00000 0.00012 -0.00017 -0.00021 0.00005 0.00021 0.00082 -0.00018 0.00048 -0.00079 -0.00024 -0.00013 -0.00042 0.00029 -0.00041 0.00038 -0.00002 0.00023 -0.00022 0.00010 0.00075 -0.00008 -0.00045 -0.00002 0.00113 0.00147 0.00105 -0.00146 -0.00111 -0.00153 -0.00157 -0.00148 -0.00118 0.00091 0.00100 0.00130 0.00198 0.00252 0.00246 -0.00063 -0.00009 -0.00015 -0.00011 0.00030 -0.00003 -0.00035 0.00007 -0.00026 -0.00005 0.00036 0.00003 0.00084 0.00123 0.00145 0.00115 0.00154 0.00176 0.00107 0.00146 0.00168 -0.00080 -0.00057 -0.00064 -0.00113 -0.00089 -0.00097 -0.00059 -0.00036 -0.00043 0.00037 0.00019 0.00041 0.00033 0.00014 0.00037 0.00035 0.00017 0.00039 0.00088 0.00087 0.00071 0.00124 0.00122 0.00107 0.00064 0.00063 0.00047 -0.00341 -0.00349 -0.00393 -0.00360 -0.00367 -0.00411 -0.00433 -0.00441 -0.00485 3.59718 2.82177 2.80144 2.79263 2.93173 2.94295 2.09524 2.92387 2.09275 2.09227 2.92139 2.09096 2.09520 2.91477 2.11551 2.09029 2.09216 2.09273 2.90142 2.10276 2.08840 2.08966 2.08949 2.08670 2.07880 2.07674 2.00184 2.01859 1.99405 1.90126 1.98969 1.85370 1.95986 1.87814 1.87477 1.96138 1.88742 1.90701 1.89946 1.92959 1.87657 1.92455 1.91728 1.92348 1.92624 1.91180 1.85951 1.93398 1.95196 1.89106 1.90923 1.91636 1.85958 1.92948 1.93270 1.91037 1.91258 1.89694 1.88077 1.88749 1.97207 1.92052 1.91564 1.90150 1.86580 1.93779 1.92271 1.95843 1.87942 1.88223 1.88043 1.92154 1.83823 1.84795 1.96442 1.95346 1.93109 -0.98175 1.22224 -3.00014 2.92333 -1.15587 0.90493 1.01121 -1.12403 3.11467 -2.88306 1.26489 -0.77960 -2.31425 1.84485 -0.23909 1.58745 -0.53663 -2.62058 0.94081 -1.15616 3.08938 -1.28023 2.90598 0.86833 2.94342 0.84644 -1.19121 0.95958 3.03997 -1.14820 3.13253 -1.07027 1.02475 -1.08911 0.99127 3.08629 -0.94995 -3.07670 1.16281 1.14004 -0.98671 -3.03039 -3.08579 1.07065 -0.97303 0.94378 3.06690 -1.14523 3.06522 -1.09484 0.97620 -1.17594 0.94719 3.01823 -0.96468 -3.09963 1.13240 1.19528 -0.93967 -2.99084 -3.05303 1.09520 -0.95596 -3.07356 -1.02855 1.15932 -0.91505 1.12996 -2.96535 1.12245 -3.11573 -0.92785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000038 0.008969 0.001576 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.124409e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 3 6 8 4 9 11 5 12 13 7 16 17 7 14 15 18 19 10 20 21 22 23 24 25 26 1.9044 1.4932 1.4826 1.4781 1.5514 1.557 1.1088 1.5472 1.1074 1.1072 1.5459 1.1065 1.1088 1.5423 1.1193 1.1061 1.1071 1.1074 1.5351 1.1126 1.1051 1.1058 1.1057 1.1042 1.1 1.099 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 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 3 3 6 2 2 2 4 4 9 3 3 3 5 5 12 4 4 4 7 7 16 2 2 2 7 7 14 5 5 5 6 6 18 2 2 2 10 10 20 3 3 3 22 22 23 1 1 1 8 8 25 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 8 8 4 9 11 9 11 11 5 12 13 12 13 13 7 16 17 16 17 17 7 14 15 14 15 15 6 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 8 25 26 25 26 26 114.6533 115.6265 114.2124 108.9283 114.0005 106.2095 112.2807 107.6086 107.4357 112.3891 108.1444 109.2764 108.8434 110.5405 107.4965 110.2728 109.8456 110.2099 110.3777 109.5273 106.5402 110.79 111.8195 108.3539 109.4159 109.7886 106.5674 110.551 110.7284 109.4656 109.5951 108.6838 107.7485 108.0981 113.0015 110.0099 109.8033 108.9617 106.9095 111.0517 110.1466 112.233 107.6609 107.8453 107.7277 110.1087 105.3174 105.8369 112.5571 111.9508 110.6441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 6 6 6 8 8 8 3 3 3 8 8 8 3 3 3 6 6 6 2 2 2 9 9 9 11 11 11 2 2 2 4 4 4 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 16 16 16 17 17 17 2 2 2 14 14 14 15 15 15 2 2 2 20 20 20 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 4 9 11 4 9 11 7 14 15 7 14 15 10 20 21 10 20 21 5 12 13 5 12 13 5 12 13 22 23 24 22 23 24 22 23 24 7 16 17 7 16 17 7 16 17 6 18 19 6 18 19 6 18 19 5 18 19 5 18 19 5 18 19 1 25 26 1 25 26 1 25 -56.3144 69.9446 -171.9558 167.578 -66.163 51.9366 58.028 -64.3173 178.5253 -165.2392 72.4155 -44.7419 -132.7102 105.5579 -13.8402 90.9901 -30.7418 -150.1399 53.9113 -66.2603 177.0101 -73.3321 166.4964 49.7667 168.6483 48.4768 -68.2528 54.932 174.1068 -65.8699 179.4153 -61.4099 58.6134 -62.4628 56.712 176.7353 -54.3819 -176.2492 66.6611 65.3841 -56.4832 -173.5728 -176.7688 61.3639 -55.7258 54.0532 175.7099 -65.6405 175.6051 -62.7382 55.9114 -67.3965 54.2602 172.9099 -55.3224 -177.6453 64.8408 68.4134 -53.9094 -171.4233 -174.9629 62.7142 -54.7997 -175.9063 -58.732 66.6494 -52.2221 64.9522 -169.6664 64.5601 -178.2656 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 0 145.5453 AuxInfo=1/0/N:9,5,7,4,10,6,8,3,1,2/rA:26ClNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s2;s3;s1s8;s3;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.025685 0.000000 5.157012 1.475475 0.000000 6.458579 2.465435 1.540793 0.000000 6.837214 2.917343 2.550048 1.525778 0.000000 4.513755 1.467125 2.459631 2.902304 2.526690 0.000000 5.947866 2.474116 2.932700 2.503060 1.523504 1.528749 0.000000 2.712454 1.460247 2.449902 3.792390 4.314239 2.413568 3.773012 0.000000 5.556528 2.543795 1.536609 2.535814 3.175219 3.125811 3.742212 3.016826 0.000000 1.779846 2.442130 3.775778 4.890230 5.178544 2.883253 4.231190 1.520826 4.473614 0.000000 5.217317 2.089669 1.098563 2.126120 3.455349 3.379182 3.871066 2.680380 2.131046 4.008112 0.000000 6.597811 2.751249 2.162997 1.098263 2.147266 3.322272 2.795047 4.077742 3.465822 4.978687 2.372201 0.000000 7.318222 3.419358 2.180704 1.096447 2.157526 3.896701 3.453359 4.615684 2.701158 5.842919 2.505163 1.757069 0.000000 4.700860 2.127959 2.784215 3.362442 2.853621 1.096756 2.164611 2.713377 2.868418 3.329497 3.788067 4.040643 4.182308 0.000000 4.138195 2.138968 3.417807 3.867494 3.419751 1.092168 2.086962 2.681769 4.135530 2.524591 4.209045 4.095340 4.909628 1.759233 0.000000 7.810023 3.888470 3.492530 2.160083 1.095752 3.471031 2.157980 5.325027 4.160585 6.102711 4.261549 2.434921 2.508194 3.857619 4.225874 0.000000 7.119743 3.377743 2.868211 2.162727 1.096128 2.848150 2.156838 4.606213 2.923878 5.580486 3.859712 3.055911 2.460318 2.740886 3.804050 1.760117 0.000000 6.515252 3.415575 3.912847 3.452103 2.155256 2.161821 1.096046 4.568617 4.478648 4.867056 4.908323 3.801851 4.282765 2.448899 2.423747 2.519776 2.439327 0.000000 6.084199 2.779211 3.373664 2.812611 2.151423 2.158645 1.097774 4.076809 4.487966 4.309438 4.104727 2.659140 3.809407 3.062361 2.368803 2.432703 3.054172 1.761570 0.000000 2.870082 2.121203 2.793892 4.207041 4.587390 2.690138 4.138259 1.097204 2.766808 2.152961 3.171402 4.725792 4.912846 2.526129 3.038129 5.664492 4.619810 4.785199 4.676674 0.000000 2.891095 2.101999 2.633260 4.047952 4.894533 3.366025 4.570717 1.097314 3.233408 2.142020 2.396006 4.218031 4.732809 3.707675 3.696476 5.861642 5.237060 5.470509 4.768797 1.769260 0.000000 5.004748 2.860472 2.187818 3.492055 4.186182 3.599856 4.529614 2.769104 1.094621 4.244240 2.453808 4.300191 3.692142 3.264059 4.462803 5.206810 3.948379 5.254567 5.238838 2.284231 2.821897 0.000000 6.554557 3.472774 2.174855 2.725612 3.511003 4.078885 4.425447 4.018985 1.095904 5.503901 2.479940 3.664231 2.430411 3.845031 5.130537 4.323717 3.176819 5.149390 5.138804 3.806424 4.061800 1.758942 0.000000 5.798593 2.839478 2.202171 2.873811 2.953306 2.875368 3.430013 3.384995 1.093882 4.677008 3.068993 3.904499 3.112164 2.299789 3.875603 3.954604 2.401150 3.933145 4.363387 2.953058 3.889236 1.770745 1.765468 0.000000 2.297494 2.776889 4.199366 5.148456 5.112062 2.625034 3.950930 2.203258 4.801002 1.089752 4.665894 5.308135 6.152320 2.969284 1.945776 6.007343 5.447374 4.363275 4.093691 2.542529 3.083427 4.681874 5.877886 4.758044 0.000000 2.356463 2.726884 4.049413 4.975603 5.353851 3.293426 4.378506 2.176718 5.040805 1.094597 4.130088 4.819823 5.962421 4.002235 2.864972 6.159139 5.943795 5.089151 4.179663 3.075183 2.493105 4.925712 5.999366 5.350989 1.776893 0.000000 2.3929026 0.5233170 0.4654242 -9.91103 -9.88516 -9.88411 -9.88344 -9.87806 -9.16313 -6.98847 -6.97504 -6.97477 -0.85605 -0.78966 -0.72728 -0.70120 -0.65338 -0.62409 -0.58265 -0.55175 -0.53614 -0.47667 -0.45458 -0.43399 -0.41718 -0.41049 -0.38261 -0.37894 -0.37457 -0.36630 -0.34987 -0.34386 -0.33180 -0.32239 -0.31271 -0.29971 -0.27529 -0.27349 -0.26621 -0.24679 -0.24311 -0.16470 0.01798 0.07850 0.08562 0.09326 0.10136 0.10777 0.11675 0.12848 0.13389 0.14404 0.14513 0.15918 0.16134 0.16773 0.17635 0.19065 0.19223 0.19646 0.20141 0.20908 0.21595 0.22239 0.23151 0.23389 0.24624 0.25755 0.27501 0.28148 0.30648 0.30927 0.31413 0.32165 0.34420 0.34817 0.36512 0.37152 0.39052 0.40589 0.42395 0.43586 0.43924 0.46010 0.47975 0.48265 0.50465 0.51977 0.53035 0.55148 0.58605 0.61013 0.67061 0.68878 0.71646 0.74969 0.79942 0.85256 0.87367 0.88046 0.92581 0.94367 0.95107 0.99488 1.00188 1.01442 1.04253 1.05366 1.06973 1.10168 1.10882 1.12094 1.12796 1.14331 1.18786 1.19439 1.20187 1.22900 1.26243 1.31427 1.34903 1.41659 1.49181 1.58058 5.91042 5.91450 5.92847 8.72476 22.47335 22.54749 22.57211 22.61378 22.63557 22.65634 22.68525 22.69418 31.56304 217.61300 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 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74380 1.22408 0.97362 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0.51761 0.24571 0.51697 0.25246 0.51330 0.26081 0.51656 0.25826 0.51899 0.20775 0.51213 0.21185 -2.4962 0.2127 -0.3490 2.5294 -81.1376 -67.3540 -70.4097 1.3549 0.7130 -0.9801 -8.1705 5.6131 2.5574 1.3549 0.7130 -0.9801 -135.4726 3.6417 8.0378 -23.8492 2.3695 6.4341 -24.7549 1.6856 3.9716 0.3689 -2659.7514 -566.4389 -222.6155 -7.8581 1.5275 0.0944 -10.4631 6.9791 -5.2935 -487.7333 -439.5460 -131.9006 2.0131 0.1396 -3.3578 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 0 145.5453 AuxInfo=1/0/N:9,5,7,4,10,6,8,3,1,2/rA:26ClNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s2;s3;s1s8;s3;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.147433 0.000000 5.239358 1.493215 0.000000 6.478314 2.477781 1.551386 0.000000 7.030348 2.924391 2.574679 1.547159 0.000000 4.879777 1.482622 2.504953 2.934869 2.538224 0.000000 6.183618 2.490014 2.981020 2.537923 1.545926 1.542312 0.000000 2.827273 1.478063 2.514654 3.833590 4.377175 2.486026 3.821671 0.000000 5.867706 2.558382 1.557016 2.581234 3.224654 3.171624 3.814946 3.149074 0.000000 1.904406 2.439444 3.656590 4.709338 5.229865 3.254943 4.401233 1.535100 4.598166 0.000000 5.060662 2.093646 1.108755 2.162601 3.501253 3.413548 3.915587 2.668953 2.165222 3.612553 0.000000 6.415760 2.751932 2.168702 1.107438 2.174144 3.340218 2.809141 4.051585 3.509277 4.586040 2.393767 0.000000 7.334161 3.435424 2.183330 1.107239 2.195862 3.938405 3.505391 4.671511 2.740296 5.643161 2.542380 1.785975 0.000000 5.322944 2.164373 2.838501 3.394725 2.850002 1.119266 2.186133 2.885252 2.913482 3.942655 3.841996 4.067355 4.218891 0.000000 4.420524 2.110527 3.437044 3.922946 3.496991 1.106075 2.181101 2.616938 4.144907 2.936925 4.196131 4.137194 4.973052 1.783864 0.000000 7.963878 3.918635 3.526882 2.186387 1.106467 3.501755 2.192119 5.392809 4.211743 6.112131 4.322096 2.485470 2.542823 3.862804 4.342341 0.000000 7.443248 3.367390 2.883352 2.192802 1.108792 2.838858 2.182936 4.690578 2.957293 5.763731 3.904162 3.095644 2.513757 2.698699 3.853503 1.775450 0.000000 6.873517 3.442496 3.981075 3.506483 2.197061 2.179375 1.107097 4.644002 4.579289 5.190794 4.971871 3.830756 4.360212 2.475746 2.531991 2.561373 2.495755 0.000000 6.106341 2.767293 3.385826 2.820303 2.181133 2.167824 1.107441 4.041681 4.532174 4.257587 4.102390 2.638485 3.837074 3.090952 2.466754 2.498643 3.093836 1.788739 0.000000 2.930630 2.169715 3.185536 4.512758 4.796287 2.617551 4.133967 1.112579 3.378067 2.179821 3.537310 4.900968 5.325736 2.638878 2.593965 5.862447 4.903325 4.754324 4.541647 0.000000 3.030111 2.126882 2.536947 4.016086 4.859512 3.378527 4.606512 1.105058 2.972892 2.163356 2.310409 4.259497 4.654196 3.655454 3.682814 5.870362 5.116296 5.503910 4.842395 1.781626 0.000000 5.298898 2.805342 2.209998 3.542982 4.193076 3.534649 4.516175 2.836433 1.105818 4.345753 2.530315 4.350192 3.775734 3.187564 4.322433 5.230540 3.931249 5.253243 5.205259 2.869952 2.461386 0.000000 6.736676 3.497672 2.198389 2.844844 3.675829 4.176411 4.587154 4.102069 1.105739 5.498407 2.478805 3.766515 2.554297 3.943787 5.190914 4.493689 3.354403 5.355282 5.260423 4.410938 3.735048 1.785333 0.000000 6.385208 2.904007 2.223675 2.854173 2.934887 2.968815 3.500286 3.635081 1.104238 5.086035 3.105671 3.898873 3.057189 2.401157 3.967164 3.918696 2.343477 4.037544 4.415119 3.623365 3.724037 1.786218 1.784817 0.000000 2.437919 2.713351 4.129602 4.951147 5.176056 3.038843 4.074543 2.204984 5.121372 1.099972 4.302759 4.786368 5.984691 3.813957 2.394965 5.986888 5.753748 4.707689 3.833975 2.583554 3.100135 4.989572 6.093636 5.417278 0.000000 2.444741 2.768011 3.720393 4.620210 5.363732 3.814233 4.696071 2.196699 4.880974 1.098959 3.417033 4.276501 5.495159 4.637625 3.646091 6.141022 6.037793 5.600058 4.363307 3.103160 2.481627 4.741669 5.638404 5.514052 1.808320 0.000000 2.2570398 0.4930196 0.4460430 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4656 NPrTT= 22412 LenC2= 4417 LenP2D= 15217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.27D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -828.406029112325 -828.466892528892 -0.060863416567 -828.632114875083 -0.165222346191 -828.633599669351 -0.001484794268 -828.638660783384 -0.005061114033 -828.638719197503 -0.000058414118 -828.638728637322 -0.000009439819 -828.639050669856 -0.000322032534 -828.639051117509 -0.000000447652 -828.639051108806 0.000000008703 -828.639051145528 -0.000000036722 -828.639051146995 -0.000000001467 -828.639051147068 -0.000000000073 -828.639051147075 -0.000000000008 -828.639051147072 0.000000000003 -828.639051147 15 8.260278987462e+02 -3.250890122204e+03 9.453992733897e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 402653184 MDV= 353860718 LenX= 353860718 LenY= 353840677 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.82068508e-01 8.37022973e-02 -1.37324252e-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 17 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.042009583 -0.016989459 -0.006494249 0.002633521 0.007133144 0.006563370 -0.011323478 -0.003763216 0.005980249 -0.001233627 0.000920860 0.004433602 -0.003117881 0.000177767 -0.000543428 -0.012998254 0.010721092 0.004157623 -0.004481268 0.001409973 -0.000935640 0.000626776 0.003280567 0.004570775 0.001285275 -0.003418804 -0.004616895 -0.017799958 0.012166434 0.007819965 0.005166300 -0.002959017 0.005295416 0.002340837 0.002385516 0.005695005 -0.002732766 -0.006958132 -0.000324217 -0.000516120 -0.003282578 -0.014391990 0.009872726 -0.000048644 0.001752567 -0.006715784 0.002155330 0.001592340 -0.002047222 -0.002439398 -0.007414334 0.000062250 0.005625030 -0.005416427 0.002404879 0.001847882 0.005888364 0.005274688 -0.004201515 -0.011890965 0.000357376 -0.004399257 0.003877131 0.005849909 -0.003275695 -0.002443517 -0.004606719 -0.003650758 0.001323874 -0.001556750 0.003523683 -0.005809486 -0.005842233 0.003724835 -0.002729061 -0.002912060 0.000314359 0.004059928 0.042009583 0.007566238 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -828.652562630637 -828.652737563927 -0.000174933290 -828.652737596710 -0.000000032783 -828.652733023093 0.000004573617 -828.652733350298 -0.000000327205 -828.652733386047 -0.000000035749 -828.652733567235 -0.000000181188 -828.652733568975 -0.000000001740 -828.652733569077 -0.000000000102 -828.652733569078 -0.000000000001 -828.652733569 10 8.253379611413e+02 -3.223542231094e+03 9.322162638842e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 402653184 MDV= 353860718 LenX= 353860718 LenY= 353840677 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O 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 -100.673920 -13.991148 -9.945252 -9.931011 -9.928691 -9.920564 -9.893342 -9.892623 -9.891662 -9.884784 -9.152547 -6.977958 -6.964913 -6.964700 -0.845084 -0.756627 -0.720400 -0.697243 -0.654664 -0.620935 -0.575503 -0.554265 -0.535851 -0.477620 -0.449286 -0.429582 -0.409951 -0.404191 -0.381758 -0.373254 -0.366419 -0.363116 -0.347977 -0.339858 -0.332287 -0.322121 -0.310802 -0.300450 -0.279950 -0.274315 -0.270486 -0.242515 -0.241045 -0.165562 -0.016888 0.075445 0.087155 0.090767 0.094295 0.099552 0.112900 0.118885 0.125339 0.133550 0.135972 0.144831 0.158313 0.165550 0.169582 0.181054 0.185538 0.192133 0.194511 0.200028 0.204010 0.212281 0.220315 0.225089 0.241188 0.253504 0.259704 0.271251 0.297886 0.300011 0.308223 0.317079 0.324023 0.343214 0.349742 0.364278 0.380223 0.395586 0.410946 0.424169 0.433245 0.443713 0.466496 0.477666 0.491279 0.494043 0.518830 0.549538 0.554468 0.610560 0.675307 0.694070 0.717346 0.733635 0.789972 0.846645 0.853318 0.889120 0.916385 0.932403 0.933879 0.968380 0.980624 0.998187 1.015823 1.035935 1.050331 1.079105 1.103158 1.117942 1.118557 1.137460 1.157397 1.170053 1.184334 1.208602 1.227613 1.275633 1.357300 1.403257 1.468897 1.531266 5.917614 5.919785 5.937575 8.671177 22.461815 22.516812 22.562985 22.596712 22.622922 22.645916 22.673179 22.673882 31.544760 217.544484 137.017182 22.049124 15.957707 15.960393 15.958156 15.958547 15.958521 15.957719 15.957503 15.956724 21.398382 20.480257 20.497215 20.497502 1.684364 2.233371 1.668020 1.418182 1.895207 1.514793 1.559019 1.400765 1.424097 1.272481 1.068440 1.037424 1.029057 1.107216 1.187840 1.147822 1.296590 1.129757 1.217198 1.182125 1.690693 1.186276 1.217619 1.216295 1.176497 1.385810 1.368114 2.310876 2.287667 1.750432 2.501353 1.097384 1.048241 1.162595 1.073916 1.085646 1.269645 1.197400 1.154397 1.439524 1.164121 1.150697 1.026208 1.233006 1.309958 1.357771 1.342141 1.056064 1.331127 1.240503 1.312222 1.484146 1.319233 1.252698 1.234429 1.442782 1.218450 1.356365 1.349212 1.290875 1.467542 1.358490 1.530451 1.594400 2.074553 2.154857 1.736119 2.335696 2.115086 2.164228 2.507753 2.519093 2.174936 2.076142 2.264957 2.019406 2.002167 1.946866 1.820886 2.943786 1.862795 2.592983 3.172612 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22405 0.97382 1.01261 1.07782 0.93058 1.78424 1.80143 1.80186 0.22932 0.22802 0.22804 0.68144 0.89998 0.90488 0.63327 0.96428 0.97504 1.15932 0.83100 0.81966 0.75217 0.89186 0.98364 1.15378 0.06283 0.13447 0.31655 1.17442 0.81413 0.73277 0.57638 0.84852 0.82966 0.88939 0.06521 0.05814 0.09541 1.17430 0.81420 0.72376 0.63625 0.87405 0.89066 0.89210 0.09168 0.13165 0.16499 1.17429 0.81428 0.72298 0.62188 0.88711 0.87023 0.89832 0.16303 0.10252 0.16180 1.17434 0.81422 0.73172 0.63161 0.90591 0.85609 0.86487 0.12172 0.12058 0.15701 1.17429 0.81424 0.72455 0.61997 0.85960 0.88368 0.91517 0.05855 0.14738 0.18322 1.17434 0.81424 0.73622 0.60511 0.79396 0.91433 0.92664 0.01746 0.14609 0.17417 1.17425 0.81435 0.72395 0.69029 0.91635 0.89628 0.89499 0.22948 0.21460 0.17127 1.17455 0.81399 0.74157 0.76514 0.67405 0.93832 0.94648 0.07941 0.21605 0.23234 0.51998 0.26362 0.51309 0.27887 0.51381 0.29573 0.51307 0.29682 0.51817 0.27428 0.51516 0.27009 0.51436 0.28861 0.51374 0.29216 0.51220 0.28487 0.51185 0.27000 0.51460 0.25788 0.51196 0.26319 0.50970 0.26998 0.51234 0.26760 0.51239 0.22537 0.51064 0.22103 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 Cl N C C C C C C C C H H H H H H H H H H H H H H H H -0.094495 -0.105288 -0.084029 -0.393637 -0.416439 -0.378071 -0.380650 -0.302553 -0.725792 -0.581891 0.216406 0.208033 0.190467 0.190104 0.207547 0.214742 0.197024 0.194106 0.202936 0.218155 0.227527 0.224850 0.220321 0.220059 0.262235 0.268330 0.00000 -1.27347078e+00 -1.26272508e-02 -1.22590030e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2368 -0.0321 -0.3116 3.2520 -84.8832 -67.8621 -69.4128 0.5546 -0.4617 -0.9434 -10.8305 6.1906 4.6399 0.5546 -0.4617 -0.9434 -159.0859 0.5837 1.1435 -26.4785 0.0556 -3.6287 -26.6071 0.6026 0.9906 0.9645 -2854.4547 -566.6370 -265.5329 -7.1863 -102.8295 6.9395 -6.4279 -65.7229 -0.4950 -511.5289 -468.5045 -141.8792 1.3615 -26.2221 -2.2991 0 -828.6527336 7.529E-9 8.271E-5 -8.0522031,4.6025616,3.4496415,0.4123316,-0.343249,-0.7013637 C01 [X(C8H16Cl1N1)] -1.2734708 -0.0126273 -0.12259 @ -0.000161234 0.000015655 0.000002610 0.000201592 -0.000027859 -0.000190758 -0.000100523 0.000051211 0.000138211 -0.000064744 -0.000047878 0.000103712 -0.000004232 0.000011686 -0.000043981 0.000002676 0.000018921 0.000172730 -0.000048669 0.000066039 -0.000005023 -0.000323626 -0.000000789 0.000153612 -0.000034699 -0.000232513 -0.000091423 0.000274470 0.000040364 0.000058839 0.000025984 0.000006244 -0.000012828 0.000031689 0.000051633 -0.000034532 0.000034950 0.000013711 -0.000005273 -0.000026643 -0.000021193 -0.000129948 0.000045384 -0.000028720 -0.000039550 -0.000009851 0.000019819 -0.000019994 0.000012806 -0.000004089 0.000034133 0.000008620 -0.000012775 -0.000044023 -0.000005557 -0.000020069 -0.000020762 0.000041976 0.000043770 -0.000069317 0.000071240 -0.000044937 0.000001725 0.000009879 0.000030915 0.000049813 -0.000002844 0.000020212 0.000028254 0.000019893 0.000009594 0.000040536 0.000059623 0.000025353 -0.000059150 -0.000058160 0.000015696 -0.000017615 145.5453 AuxInfo=1/0/N:9,5,7,4,10,6,8,3,1,2/rA:26ClNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s2;s3;s1s8;s3;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000103772 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H16ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 145.5453 0 1 AuxInfo=1/0/N:9,5,7,4,10,6,8,3,1,2/rA:26ClNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s2;s3;s1s8;s3;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10364.inp" -scrdir="/scratch/" chk=000103772-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103772 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 35 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000458 0.000116 0.090299 0.021580 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.440120e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 637.3352931298 140 316 140 44 44 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 26 26 26 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 0 145.5453 AuxInfo=1/0/N:9,5,7,4,10,6,8,3,1,2/rA:26ClNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s2;s3;s1s8;s3;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.147433 0.000000 5.239357 1.493215 0.000000 6.478313 2.477780 1.551386 0.000000 7.030348 2.924391 2.574680 1.547158 0.000000 4.879777 1.482622 2.504953 2.934869 2.538225 0.000000 6.183618 2.490014 2.981019 2.537922 1.545925 1.542312 0.000000 2.827272 1.478063 2.514654 3.833590 4.377175 2.486026 3.821671 0.000000 5.867706 2.558382 1.557016 2.581234 3.224654 3.171624 3.814946 3.149074 0.000000 1.904405 2.439445 3.656591 4.709338 5.229865 3.254944 4.401233 1.535099 4.598165 0.000000 5.060661 2.093646 1.108755 2.162601 3.501254 3.413548 3.915586 2.668952 2.165222 3.612553 0.000000 6.415759 2.751932 2.168702 1.107438 2.174144 3.340218 2.809140 4.051584 3.509277 4.586040 2.393767 0.000000 7.334160 3.435424 2.183329 1.107239 2.195862 3.938406 3.505390 4.671511 2.740296 5.643160 2.542380 1.785975 0.000000 5.322944 2.164373 2.838501 3.394724 2.850002 1.119266 2.186133 2.885252 2.913482 3.942656 3.841996 4.067355 4.218891 0.000000 4.420523 2.110528 3.437045 3.922946 3.496991 1.106076 2.181102 2.616938 4.144907 2.936925 4.196132 4.137195 4.973052 1.783865 0.000000 7.963877 3.918635 3.526882 2.186387 1.106466 3.501755 2.192118 5.392809 4.211744 6.112131 4.322096 2.485471 2.542824 3.862804 4.342341 0.000000 7.443248 3.367390 2.883353 2.192802 1.108793 2.838858 2.182936 4.690578 2.957293 5.763732 3.904162 3.095644 2.513757 2.698699 3.853504 1.775451 0.000000 6.873516 3.442496 3.981075 3.506483 2.197060 2.179375 1.107097 4.644002 4.579289 5.190794 4.971871 3.830756 4.360212 2.475746 2.531991 2.561372 2.495755 0.000000 6.106341 2.767293 3.385827 2.820304 2.181134 2.167824 1.107441 4.041681 4.532175 4.257587 4.102391 2.638485 3.837075 3.090952 2.466754 2.498643 3.093836 1.788738 0.000000 2.930630 2.169715 3.185536 4.512758 4.796287 2.617551 4.133967 1.112579 3.378067 2.179821 3.537310 4.900967 5.325736 2.638878 2.593965 5.862447 4.903325 4.754324 4.541647 0.000000 3.030110 2.126882 2.536947 4.016085 4.859513 3.378527 4.606512 1.105058 2.972892 2.163356 2.310408 4.259496 4.654195 3.655455 3.682814 5.870362 5.116296 5.503910 4.842395 1.781626 0.000000 5.298898 2.805342 2.209998 3.542981 4.193076 3.534648 4.516175 2.836433 1.105818 4.345753 2.530315 4.350192 3.775734 3.187564 4.322433 5.230541 3.931248 5.253243 5.205259 2.869952 2.461386 0.000000 6.736676 3.497672 2.198389 2.844845 3.675829 4.176411 4.587154 4.102069 1.105739 5.498407 2.478806 3.766515 2.554297 3.943787 5.190915 4.493689 3.354402 5.355282 5.260424 4.410937 3.735048 1.785333 0.000000 6.385209 2.904007 2.223676 2.854173 2.934888 2.968816 3.500286 3.635082 1.104239 5.086036 3.105671 3.898873 3.057189 2.401158 3.967164 3.918696 2.343476 4.037544 4.415120 3.623365 3.724037 1.786218 1.784817 0.000000 2.437919 2.713351 4.129602 4.951146 5.176056 3.038843 4.074543 2.204983 5.121371 1.099972 4.302758 4.786367 5.984690 3.813957 2.394964 5.986887 5.753747 4.707688 3.833974 2.583554 3.100135 4.989572 6.093636 5.417278 0.000000 2.444740 2.768012 3.720393 4.620210 5.363733 3.814233 4.696072 2.196699 4.880973 1.098960 3.417032 4.276500 5.495159 4.637626 3.646091 6.141022 6.037793 5.600058 4.363308 3.103160 2.481626 4.741669 5.638405 5.514053 1.808320 0.000000 C8H16ClN 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 0 145.5453 AuxInfo=1/0/N:9,5,7,4,10,6,8,3,1,2/rA:26ClNCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s2;s3;s1s8;s3;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2570401 0.4930196 0.4460431 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= 4656 NPrTT= 22412 LenC2= 4417 LenP2D= 15217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.27D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -828.434258011397 -828.478237763072 -0.043979751674 -828.636618903754 -0.158381140682 -828.643782921530 -0.007164017776 -828.652634087184 -0.008851165653 -828.652748972682 -0.000114885499 -828.652761676911 -0.000012704228 -828.652762460817 -0.000000783907 -828.652765715356 -0.000003254538 -828.652766191883 -0.000000476527 -828.652766146081 0.000000045802 -828.652766226377 -0.000000080295 -828.652766227164 -0.000000000787 -828.652766227250 -0.000000000087 -828.652766227268 -0.000000000018 -828.652766227257 0.000000000010 -828.652766227 16 8.253377496226e+02 -3.223541849318e+03 9.322160403379e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 402653184 MDV= 353860482 LenX= 353860482 LenY= 353840441 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= 9870 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122528. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.21D-15 1.23D-09 XBig12= 1.34D+02 5.21D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.21D-15 1.23D-09 XBig12= 1.15D+01 8.23D-01. 78 vectors produced by pass 2 Test12= 5.21D-15 1.23D-09 XBig12= 6.45D-02 2.52D-02. 78 vectors produced by pass 3 Test12= 5.21D-15 1.23D-09 XBig12= 2.13D-05 4.06D-04. 34 vectors produced by pass 4 Test12= 5.21D-15 1.23D-09 XBig12= 9.68D-10 2.72D-06. 3 vectors produced by pass 5 Test12= 5.21D-15 1.23D-09 XBig12= 3.27D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 349 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.267 -1.720 92.518 3.071 0.029 82.228 192.456 -4.892 142.573 6.786 0.949 137.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT857.800S 2017-07-29T09:35:29.000+02:00 -100.67392 -13.99118 -9.94525 -9.93101 -9.92870 -9.92057 -9.89335 -9.89263 -9.89166 -9.88478 -9.15255 -6.97796 -6.96492 -6.96470 -0.84510 -0.75663 -0.72040 -0.69724 -0.65467 -0.62093 -0.57551 -0.55427 -0.53585 -0.47762 -0.44930 -0.42958 -0.40995 -0.40419 -0.38176 -0.37325 -0.36643 -0.36311 -0.34797 -0.33986 -0.33229 -0.32212 -0.31080 -0.30045 -0.27995 -0.27432 -0.27049 -0.24252 -0.24105 -0.16558 -0.01689 0.07544 0.08716 0.09077 0.09429 0.09955 0.11290 0.11889 0.12534 0.13355 0.13597 0.14482 0.15831 0.16555 0.16958 0.18105 0.18554 0.19214 0.19451 0.20003 0.20401 0.21228 0.22031 0.22509 0.24119 0.25350 0.25971 0.27124 0.29788 0.30001 0.30822 0.31707 0.32403 0.34321 0.34975 0.36428 0.38022 0.39559 0.41093 0.42417 0.43324 0.44371 0.46649 0.47767 0.49128 0.49403 0.51884 0.54953 0.55447 0.61055 0.67531 0.69406 0.71732 0.73362 0.78994 0.84665 0.85331 0.88911 0.91637 0.93239 0.93388 0.96839 0.98061 0.99818 1.01581 1.03595 1.05033 1.07909 1.10316 1.11794 1.11855 1.13746 1.15739 1.17005 1.18433 1.20860 1.22760 1.27563 1.35729 1.40325 1.46890 1.53124 5.91760 5.91978 5.93757 8.67117 22.46181 22.51681 22.56298 22.59671 22.62292 22.64592 22.67317 22.67389 31.54473 217.54448 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 Cl N C C C C C C C C H H H H H H H H H H H H H H H H -0.094488 -0.105448 -0.083808 -0.393640 -0.416444 -0.378124 -0.380617 -0.302453 -0.725792 -0.581974 0.216347 0.208007 0.190449 0.190115 0.207564 0.214753 0.197035 0.194106 0.202953 0.218156 0.227512 0.224838 0.220310 0.220046 0.262244 0.268355 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl N C C C C C C C C -0.094488 -0.105448 0.132538 0.004816 -0.004657 0.019555 0.016442 0.143215 -0.060598 -0.051376 0.00000 1.27864714e+00 1.62815177e-02 -4.16398588e-02 1.31266702e+02 -1.71964935e+00 9.25177561e+01 3.07129569e+00 2.88810018e-02 8.22283938e+01 -27.2786 -0.0022 -0.0013 0.0014 5.1011 10.7321 47.8295 69.3621 107.2691 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.9976 69.1806 107.1812 151.5216 182.3832 204.0798 238.2218 260.8959 318.4872 335.0439 381.7601 434.5582 464.8959 510.5292 597.3653 649.8394 728.7683 773.7453 807.2410 826.1444 851.4308 884.5434 920.2838 969.0884 991.5893 1010.2162 1028.9930 1056.4502 1077.3373 1081.5592 1104.5536 1139.2149 1151.7673 1158.5723 1185.8890 1240.5659 1252.0465 1263.0293 1279.5595 1294.6281 1308.7539 1336.0688 1337.6338 1342.4088 1350.4808 1361.3194 1371.7630 1379.4984 1449.3669 1450.4594 1458.4426 1467.0733 1469.1680 1477.7328 1483.5784 1492.7493 2862.2083 2936.0640 2974.0108 2976.6414 2980.7869 2984.5146 2992.1433 3025.4948 3034.3218 3043.2635 3048.4257 3053.7336 3064.8964 3070.4006 3084.9151 3153.5492 3.5808 4.5472 2.2101 2.6809 1.2409 2.4843 2.9505 3.2653 1.9887 2.3296 2.0142 2.9938 3.1280 2.4118 2.4292 3.8664 3.4462 1.1517 1.7050 2.0066 2.4096 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