Gaussian 09 GINC-KIMIK2020 CBGUSER 000243827 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 157.55599999999998 0 1 AuxInfo=1/0/N:10,8,9,7,6,11,4,3,5,1,2/CRV:1.3,3.3,6.2,11.1/rA:21ClN1CCCCCCC3C3C2HHHHHHHHHH/rB:;;;s1s3;s4s5;s3;s4s7;s3;s4s9;s2s5;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21760.inp" -scrdir="/scratch/" chk=000243827.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 000243827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 14 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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 1 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 5 11 5 7 9 12 6 8 10 13 6 11 14 15 8 16 17 18 19 10 20 21 1.8104 1.1543 1.5616 1.5514 1.5158 1.1091 1.5533 1.5521 1.5169 1.1083 1.5434 1.4659 1.1062 1.1076 1.5436 1.1053 1.1042 1.1036 1.1045 1.3408 1.0787 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 9 6 6 6 8 8 10 1 1 1 3 3 6 4 4 4 5 5 14 3 3 3 8 8 16 4 4 4 7 7 18 3 3 10 4 4 9 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 10 10 10 7 9 12 9 12 12 8 10 13 10 13 13 3 6 11 6 11 11 5 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 10 20 20 9 21 21 107.7078 106.5871 110.7162 107.728 111.3025 112.5521 108.2597 107.4466 110.2191 107.711 110.7508 112.2988 106.9204 109.5616 105.7263 110.5687 111.7748 112.0294 108.8486 110.1802 109.7092 111.1222 111.52 105.4267 109.7945 109.095 110.5277 110.4534 110.8767 106.0221 109.7686 110.1277 109.5899 110.663 110.377 106.258 114.4111 119.0027 126.5862 114.3991 119.401 126.1992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 2 2 11 11 5 5 17 17 -1 -2 179.7662 estimate D2E/DX2|estimate D2E/DX2 180.1829 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 7 7 7 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 7 7 12 12 8 8 8 10 10 10 13 13 13 6 6 6 10 10 10 13 13 13 6 6 8 8 13 13 1 1 1 3 3 3 11 11 11 3 3 3 16 16 16 17 17 17 3 3 20 20 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 1 6 11 1 6 11 1 6 11 8 16 17 8 16 17 8 16 17 10 20 10 20 10 20 5 14 15 5 14 15 5 14 15 7 18 19 7 18 19 7 18 19 9 21 9 21 9 21 4 14 15 4 14 15 4 14 15 4 18 19 4 18 19 4 18 19 4 21 4 21 179.5347 60.3285 -65.2136 64.1542 -55.052 179.4059 -58.5627 -177.769 56.689 -59.4548 179.3731 63.173 55.1705 -66.0016 177.7983 179.007 57.8349 -58.3652 58.0407 -121.9086 -57.3263 122.7244 179.5985 -0.3508 -60.4329 61.6502 177.2894 55.6381 177.7212 -66.6396 178.2946 -59.6222 56.0169 61.3965 -60.6818 -177.2283 -54.5026 -176.5809 66.8726 -177.6602 60.2615 -56.285 -58.4676 121.2598 57.9646 -122.3081 -179.8296 -0.1023 -117.8775 120.6121 3.2984 -0.2812 -121.7917 120.8947 125.1172 3.6067 -113.7069 -0.522 121.2368 -121.4235 119.8296 -118.4116 -1.0719 -122.943 -1.1842 116.1555 -0.5727 179.7216 179.372 -0.3336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 4095 NPrTT= 20360 LenC2= 3961 LenP2D= 14177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.45D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00534 0.01146 0.01647 0.01849 0.01953 0.02183 0.03318 0.03688 0.04233 0.04528 0.04609 0.04748 0.04988 0.05159 0.05234 0.06124 0.07373 0.07422 0.07688 0.07706 0.07822 0.07880 0.08172 0.08524 0.08703 0.09588 0.09793 0.11992 0.12607 0.14681 0.15229 0.15756 0.16065 0.18231 0.19734 0.25034 0.25622 0.26000 0.26940 0.27197 0.27809 0.28056 0.30068 0.32721 0.32818 0.32943 0.32992 0.33106 0.33199 0.33257 0.33332 0.36169 0.36183 0.36366 0.50956 1.16729 RFO step: Lambda=-1.85678911D-07. 1 2 0.00017746 0.00000003 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.66489 2.25610 2.96284 2.97000 2.87166 2.08134 2.95471 2.95880 2.87345 2.08543 2.95613 2.77468 2.08821 2.08122 2.95374 2.08497 2.08887 2.09068 2.08548 2.57140 2.06616 2.06852 1.85840 1.88914 1.91389 1.88595 1.93801 1.97418 1.87950 1.88982 1.90822 1.89089 1.93203 1.96115 1.88331 1.91254 1.81632 1.91870 1.95801 1.97019 1.90101 1.92454 1.92941 1.91842 1.90863 1.88180 1.91431 1.87655 1.92025 1.93717 1.94320 1.87083 1.90518 1.90535 1.91192 1.93283 1.93448 1.87368 1.99473 2.11349 2.17497 1.99104 2.12880 2.16328 3.11571 3.15611 -3.10809 1.09014 -1.11744 1.15113 -0.93383 -3.14141 -1.00996 -3.09492 0.98069 -1.05958 3.11545 1.08360 0.96653 -1.14162 3.10972 3.14111 1.03296 -0.99889 1.01172 -2.12969 -0.99425 2.14753 3.13613 -0.00528 -1.05634 1.05018 3.12938 0.98475 3.09127 -1.11271 3.12665 -1.05002 1.02919 1.08626 -1.02873 -3.07584 -0.95413 -3.06912 1.16696 -3.11182 1.05638 -0.99072 -1.00694 2.12239 1.02680 -2.12706 -3.11632 0.01301 -2.10103 2.07188 0.00922 -0.03401 -2.14428 2.07624 2.16669 0.05641 -2.00625 -0.01415 2.08403 -2.12151 2.05692 -2.12808 -0.05045 -2.14368 -0.04550 2.03214 -0.01954 3.13459 3.12186 -0.00719 0.00014 0.00023 -0.00002 -0.00002 0.00005 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00008 0.00004 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00006 0.00000 -0.00005 0.00006 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00058 -0.00001 -0.00012 0.00013 0.00016 -0.00006 0.00014 0.00001 0.00016 -0.00007 -0.00020 0.00007 0.00004 0.00001 0.00003 -0.00001 0.00006 0.00005 0.00005 0.00004 0.00008 0.00008 0.00003 0.00009 0.00003 -0.00002 -0.00009 -0.00004 -0.00006 0.00003 0.00004 0.00002 -0.00002 -0.00002 -0.00001 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00006 -0.00005 -0.00002 0.00011 0.00011 -0.00021 -0.00003 -0.00007 0.00003 0.00009 0.00007 -0.00010 -0.00002 -0.00001 0.00004 0.00007 0.00008 -0.00016 -0.00005 -0.00010 0.00015 -0.00004 -0.00011 0.00015 0.00069 -0.00013 0.00000 -0.00003 -0.00003 -0.00004 -0.00008 -0.00007 -0.00007 -0.00011 -0.00010 -0.00003 -0.00008 0.00006 0.00009 0.00003 0.00017 -0.00003 -0.00008 0.00005 0.00000 0.00001 -0.00007 -0.00007 0.00008 0.00008 -0.00008 0.00006 -0.00025 -0.00007 0.00007 -0.00024 -0.00005 0.00009 -0.00021 -0.00004 -0.00010 0.00007 -0.00005 -0.00012 0.00006 -0.00004 -0.00010 0.00007 0.00009 0.00006 0.00005 0.00001 0.00003 -0.00001 0.00007 0.00002 0.00015 0.00008 0.00003 0.00016 0.00007 0.00002 0.00015 -0.00002 0.00000 -0.00011 -0.00006 -0.00005 -0.00015 -0.00008 -0.00007 -0.00017 0.00004 0.00007 0.00003 0.00007 0.00053 0.00018 -0.00012 -0.00008 0.00003 0.00009 -0.00014 -0.00002 -0.00004 0.00003 -0.00025 -0.00001 0.00001 0.00006 -0.00014 0.00004 -0.00004 0.00001 0.00001 -0.00007 -0.00004 -0.00002 -0.00004 -0.00009 0.00023 -0.00005 0.00012 -0.00016 0.00005 -0.00001 -0.00014 -0.00007 0.00030 -0.00012 0.00000 0.00005 -0.00022 0.00016 -0.00006 0.00005 -0.00004 -0.00017 0.00000 0.00003 0.00022 -0.00003 0.00005 -0.00014 -0.00011 0.00012 -0.00003 0.00010 0.00001 -0.00001 0.00003 0.00000 -0.00006 0.00003 0.00001 -0.00027 0.00025 0.00002 -0.00026 0.00025 -0.00041 0.00017 0.00011 -0.00004 -0.00019 0.00024 0.00008 -0.00006 0.00036 0.00020 0.00006 0.00013 0.00004 0.00005 -0.00002 -0.00012 -0.00010 -0.00019 -0.00028 -0.00027 -0.00008 -0.00016 0.00005 -0.00004 0.00005 -0.00004 0.00010 0.00001 -0.00014 0.00004 -0.00005 -0.00020 -0.00021 -0.00030 -0.00045 -0.00005 -0.00005 -0.00010 -0.00003 -0.00003 -0.00007 -0.00002 -0.00002 -0.00007 0.00002 0.00012 0.00004 0.00013 0.00029 0.00038 -0.00018 0.00004 -0.00008 -0.00006 0.00016 0.00005 0.00003 0.00024 0.00013 0.00001 0.00001 0.00000 -0.00005 -0.00006 -0.00006 0.00014 0.00014 0.00013 -0.00005 -0.00015 0.00003 -0.00006 0.00111 0.00017 -0.00024 0.00005 0.00018 0.00003 0.00000 0.00000 0.00012 -0.00003 -0.00045 0.00007 0.00005 0.00008 -0.00011 0.00003 0.00002 0.00006 0.00005 -0.00004 0.00005 0.00007 -0.00001 0.00000 0.00026 -0.00007 0.00003 -0.00020 -0.00001 0.00002 -0.00010 -0.00005 0.00028 -0.00014 -0.00001 0.00009 -0.00024 0.00015 -0.00007 0.00006 0.00001 -0.00022 -0.00002 0.00015 0.00033 -0.00024 0.00001 -0.00020 -0.00008 0.00021 0.00004 0.00001 0.00000 -0.00002 0.00007 0.00006 0.00002 -0.00013 -0.00004 -0.00037 0.00041 -0.00002 -0.00038 0.00040 0.00028 0.00004 0.00012 -0.00007 -0.00021 0.00020 0.00001 -0.00013 0.00029 0.00010 -0.00004 0.00010 -0.00004 0.00011 0.00006 -0.00008 0.00007 -0.00022 -0.00036 -0.00021 -0.00007 -0.00015 -0.00003 -0.00011 0.00012 0.00004 0.00001 0.00007 -0.00039 -0.00004 0.00002 -0.00044 -0.00026 -0.00021 -0.00066 -0.00009 -0.00015 -0.00002 -0.00008 -0.00014 -0.00002 -0.00006 -0.00012 0.00001 0.00011 0.00017 0.00008 0.00014 0.00032 0.00038 -0.00011 0.00006 0.00007 0.00002 0.00019 0.00021 0.00009 0.00026 0.00028 0.00000 0.00001 -0.00010 -0.00012 -0.00010 -0.00021 0.00006 0.00007 -0.00004 -0.00002 -0.00007 0.00006 0.00001 3.66600 2.25627 2.96260 2.97004 2.87184 2.08137 2.95470 2.95879 2.87357 2.08540 2.95568 2.77475 2.08826 2.08130 2.95363 2.08501 2.08889 2.09074 2.08553 2.57136 2.06621 2.06859 1.85839 1.88914 1.91415 1.88588 1.93804 1.97398 1.87948 1.88984 1.90812 1.89084 1.93231 1.96100 1.88330 1.91263 1.81608 1.91885 1.95794 1.97025 1.90103 1.92432 1.92939 1.91857 1.90895 1.88156 1.91433 1.87635 1.92017 1.93738 1.94324 1.87083 1.90518 1.90533 1.91199 1.93289 1.93450 1.87355 1.99469 2.11312 2.17538 1.99102 2.12842 2.16368 3.11599 3.15615 -3.10797 1.09006 -1.11765 1.15133 -0.93382 -3.14154 -1.00967 -3.09482 0.98065 -1.05948 3.11541 1.08371 0.96660 -1.14170 3.10979 3.14089 1.03259 -0.99910 1.01165 -2.12984 -0.99427 2.14742 3.13625 -0.00524 -1.05633 1.05024 3.12900 0.98471 3.09128 -1.11315 3.12639 -1.05022 1.02853 1.08617 -1.02888 -3.07586 -0.95422 -3.06927 1.16694 -3.11187 1.05626 -0.99072 -1.00683 2.12256 1.02688 -2.12692 -3.11600 0.01339 -2.10114 2.07194 0.00929 -0.03399 -2.14409 2.07645 2.16678 0.05668 -2.00597 -0.01415 2.08404 -2.12161 2.05680 -2.12819 -0.05066 -2.14362 -0.04543 2.03210 -0.01956 3.13452 3.12193 -0.00717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000028 0.000692 0.000177 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.110213e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 5 11 5 7 9 12 6 8 10 13 6 11 14 15 8 16 17 18 19 10 20 21 1.9394 1.1939 1.5679 1.5717 1.5196 1.1014 1.5636 1.5657 1.5206 1.1036 1.5643 1.4683 1.105 1.1013 1.5631 1.1033 1.1054 1.1063 1.1036 1.3607 1.0934 1.0946 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 5 7 7 9 6 6 6 8 8 10 1 1 1 3 3 6 4 4 4 5 5 14 3 3 3 8 8 16 4 4 4 7 7 18 3 3 10 4 4 9 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 10 10 10 7 9 12 9 12 12 8 10 13 10 13 13 3 6 11 6 11 11 5 14 15 14 15 15 8 16 17 16 17 17 7 18 19 18 19 19 10 20 20 9 21 21 106.4783 108.24 109.6578 108.0568 111.0399 113.1121 107.6872 108.2784 109.3331 108.34 110.6971 112.3653 107.9056 109.5803 104.0677 109.9335 112.1859 112.8838 108.9201 110.2679 110.5471 109.9173 109.3562 107.8193 109.682 107.5185 110.022 110.9915 111.3374 107.1905 109.1588 109.1687 109.5452 110.7429 110.8373 107.3541 114.2895 121.0939 124.6166 114.0782 121.971 123.9467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001 A43 2 11 5 17 -1 178.5173 -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 7 7 7 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 7 7 12 12 8 8 8 10 10 10 13 13 13 6 6 6 10 10 10 13 13 13 6 6 8 8 13 13 1 1 1 3 3 3 11 11 11 3 3 3 16 16 16 17 17 17 3 3 20 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 1 6 11 1 6 11 1 6 11 8 16 17 8 16 17 8 16 17 10 20 10 20 10 20 5 14 15 5 14 15 5 14 15 7 18 19 7 18 19 7 18 19 9 21 9 21 9 21 4 14 15 4 14 15 4 14 15 4 18 19 4 18 19 4 18 19 4 21 4 -178.0805 62.4603 -64.0247 65.9547 -53.5046 -179.9895 -57.8664 -177.3256 56.1894 -60.7096 178.5019 62.0859 55.3783 -65.4102 178.1737 179.9726 59.1841 -57.2319 57.9676 -122.0221 -56.9662 123.0441 179.6869 -0.3028 -60.524 60.1707 179.3004 56.4218 177.1166 -63.7537 179.1437 -60.1615 58.9682 62.2379 -58.942 -176.2325 -54.6679 -175.8477 66.8617 -178.294 60.5262 -56.7644 -57.6934 121.6038 58.831 -121.8718 -178.5518 0.7454 -120.3802 118.7099 0.528 -1.9485 -122.8584 118.9597 124.1421 3.2322 -114.9497 -0.8107 119.4064 -121.5537 117.8527 -121.9302 -2.8903 -122.8239 -2.6068 116.4331 -1.1197 179.599 178.8696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 157.55599999999998 AuxInfo=1/0/N:10,8,9,7,6,11,4,3,5,1,2/CRV:1.3,3.3,6.2,11.1/rA:21ClN1CCCCCCC3C3C2HHHHHHHHHH/rB:;;;s1s3;s4s5;s3;s4s7;s3;s4s9;s2s5;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.568643 0.000000 2.713319 3.512001 0.000000 3.800868 4.616840 2.593952 0.000000 1.810438 2.620206 1.561638 2.518759 0.000000 2.744286 3.503089 2.552367 1.553323 1.543449 0.000000 4.106020 3.754892 1.551390 2.532274 2.513827 2.965225 0.000000 4.588945 4.403277 2.532065 1.552136 2.936720 2.516499 1.543578 0.000000 3.045234 4.888224 1.515825 2.403984 2.467381 2.868456 2.477231 2.868522 0.000000 3.601907 5.344284 2.403244 1.516871 2.850504 2.475189 2.861818 2.478408 1.340849 0.000000 2.620161 1.154303 2.507194 3.611153 1.465911 2.495681 2.998823 3.601844 3.789590 4.227791 0.000000 2.890801 3.575915 1.109118 3.702617 2.212293 3.520164 2.210694 3.509145 2.194869 3.356784 2.759908 0.000000 4.644939 5.433193 3.701685 1.108270 3.490149 2.197957 3.503998 2.203707 3.354577 2.192010 4.495087 4.809959 0.000000 3.501606 3.240496 3.315981 2.195891 2.199172 1.106175 3.371523 2.767605 3.880248 3.447512 2.514379 4.222629 2.537791 0.000000 2.644790 4.191824 3.314899 2.190911 2.205283 1.107620 3.981826 3.486239 3.290094 2.767125 3.206586 4.206912 2.508422 1.761327 0.000000 4.889957 4.683213 2.179569 3.276748 3.480531 3.971909 1.105333 2.190165 2.754532 3.263618 3.991319 2.524496 4.171559 4.442180 4.929343 0.000000 4.439628 3.121467 2.197135 3.301284 2.778354 3.380019 1.104181 2.194674 3.449428 3.875603 2.678337 2.549290 4.210746 3.492168 4.458259 1.764853 0.000000 5.085761 4.193649 3.286943 2.192242 3.328463 2.757234 2.191522 1.103593 3.872401 3.446595 3.612429 4.199178 2.546758 2.547318 3.761073 2.921549 2.326585 0.000000 5.504998 5.461176 3.286105 2.185995 3.951058 3.482662 2.188552 1.104482 3.288627 2.769944 4.679182 4.189728 2.513848 3.765637 4.338585 2.314489 2.909998 1.766434 0.000000 3.406434 5.615638 2.246533 3.444636 3.285746 3.862575 3.299593 3.870020 1.078702 2.164635 4.550359 2.465542 4.323574 4.903768 4.142526 3.316406 4.233245 4.902079 4.153530 0.000000 4.343303 6.379590 3.441903 2.251632 3.846995 3.291424 3.859590 3.300950 2.160719 1.078378 5.254110 4.323027 2.468282 4.228391 3.315966 4.119380 4.901612 4.236011 3.330595 2.620681 0.000000 1.4435538 0.9989489 0.7821176 -9.92418 -9.92385 -9.90889 -9.90841 -9.90733 -9.90635 -9.18146 -7.00729 -6.99312 -6.99303 -0.86886 -0.83696 -0.78102 -0.70696 -0.69552 -0.68212 -0.59504 -0.56675 -0.54880 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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 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 -100.70065 -14.01915 -10.00845 -9.95088 -9.93490 -9.92418 -9.92385 -9.90889 -9.90841 -9.90733 -9.90635 -9.18146 -7.00729 -6.99312 -6.99303 -0.86886 -0.83696 -0.78102 -0.70696 -0.69552 -0.68212 -0.59504 -0.56675 -0.54880 -0.50040 -0.46662 -0.45254 -0.43603 -0.40782 -0.38376 -0.37384 -0.37169 -0.36449 -0.35999 -0.34582 -0.31581 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-0.04714 -0.08490 0.01921 0.14370 -0.09111 0.07366 0.09862 0.05414 0.05471 -0.06696 0.00569 0.08838 -0.06317 -0.03537 0.02811 0.02133 -0.00917 -0.04280 0.12051 -0.01265 0.02366 -0.00260 0.00114 0.00046 0.00500 -0.01290 0.00708 0.02364 -0.06422 0.01085 0.01150 0.01657 -0.08896 0.00405 -0.01389 0.04549 -0.02250 0.01965 -0.05388 0.04182 0.01656 0.07783 -0.00340 0.03281 -0.01604 0.00705 -0.05279 -0.05875 0.00825 0.00794 -0.04522 0.04362 0.06512 0.00598 -0.02871 -0.05388 0.09373 -0.13561 0.06272 0.02403 -0.04796 -0.01414 -0.05601 0.05545 -0.10648 -0.02307 -0.03799 -0.04799 -0.02480 -0.04822 -0.01950 0.00259 0.02069 -0.02485 -0.01519 -0.04781 0.05527 0.05879 0.06573 -0.07261 0.02613 0.07871 -0.01094 0.06176 -0.09259 -0.20017 -0.01871 0.09787 0.07353 0.24420 -0.19985 -0.33535 0.56600 -0.85197 0.23774 0.02787 0.03272 -0.94397 0.01477 -0.20743 0.44136 0.00238 -0.00053 -0.00666 0.00542 0.02235 -0.00933 -0.00764 -0.00587 -0.00384 -0.00178 -0.00481 0.00859 0.00904 -0.00155 0.00088 -0.00002 -0.00034 0.00031 0.00138 -0.00098 0.00005 0.00041 0.00072 0.00060 0.00028 0.00039 -0.00044 -0.00029 -0.00094 0.00038 0.00006 -0.01058 -0.00483 0.00406 0.00442 -0.00213 0.00085 -0.00062 -0.01319 0.02438 0.06173 -0.04875 0.03144 0.07193 0.03510 0.03824 -0.04811 0.01412 0.08777 -0.04252 -0.01513 0.03594 0.01354 -0.00520 -0.03576 0.09230 0.00916 0.03242 0.00966 0.01280 -0.00404 -0.02976 0.01201 0.18634 0.16337 -0.50274 0.12047 0.46008 -0.01366 -0.50654 0.40219 -0.16200 0.25671 0.18258 -0.03134 -0.39922 0.38008 0.18840 1.20723 -0.16045 0.59439 -0.38910 -0.12322 -0.55677 -1.28492 -0.16543 0.22998 -0.28413 0.47452 1.65893 1.02066 -0.66414 -0.28197 0.86614 -0.80640 0.53731 0.50164 -0.33068 -0.30790 -0.08383 0.33083 -1.99426 0.98865 -0.05972 -1.40361 -0.57645 -2.07054 -0.77976 0.36620 0.34097 -1.00690 -1.38207 1.22755 0.15479 0.15531 0.99139 -0.42184 -0.05578 -0.64467 0.00731 0.28170 0.45961 0.65578 -0.40427 -0.25541 0.11499 -0.63240 0.37431 1.26866 -1.44456 2.80530 -0.50009 -0.25330 -0.12685 3.08465 -0.35022 0.66294 -1.23149 -0.07088 -0.00486 0.10251 0.02842 -0.05882 -0.00784 0.03211 -0.00141 0.06191 0.03253 -0.00111 -0.02764 -0.02083 0.02569 0.00795 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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0.20504 1.17434 0.81404 0.72405 0.61849 0.86686 0.87638 0.87481 0.06945 0.05978 0.15146 1.17431 0.81413 0.72335 0.60614 0.86087 0.86240 0.90294 0.07039 0.02732 0.14869 1.17446 0.81378 0.72324 0.72612 0.86825 0.74558 0.93822 0.12500 -0.00611 0.06339 1.17430 0.81412 0.72461 0.63862 0.86205 0.94516 0.85174 0.08068 0.26619 0.13208 1.17428 0.81419 0.72290 0.63204 0.91655 0.85643 0.89184 0.20914 0.10437 0.15702 1.17429 0.81422 0.72462 0.62017 0.91756 0.87507 0.86783 0.21461 0.12790 0.11859 1.17441 0.81407 0.75348 0.48043 0.84662 0.84283 0.91513 0.07512 0.16667 0.11497 1.17442 0.81409 0.75430 0.48947 0.88796 0.82711 0.88731 0.17842 0.14996 0.04659 1.17457 0.81361 0.78218 0.25484 0.91759 0.84084 0.79628 0.14943 0.17985 0.22735 0.51286 0.20935 0.51610 0.24917 0.51230 0.23887 0.50795 0.21622 0.51408 0.24987 0.51503 0.23529 0.51628 0.25874 0.51593 0.24933 0.52052 0.23216 0.52144 0.23448 -4.3262 -0.3153 -0.4084 4.3569 -82.8614 -74.2058 -66.5073 2.5893 0.7745 0.5588 -8.3366 0.3191 8.0175 2.5893 0.7745 0.5588 -61.9415 -40.4488 -0.3037 -14.0715 4.2009 -4.5434 -5.9957 -10.8115 1.1433 -0.0917 -1201.2469 -742.7020 -359.9594 -14.5551 5.8114 -52.1031 2.1024 -5.2393 2.2476 -314.7084 -235.5425 -180.9291 -0.5743 -6.5867 -22.4337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.55599999999998 AuxInfo=1/0/N:10,8,9,7,6,11,4,3,5,1,2/CRV:1.3,3.3,6.2,11.1/rA:21ClN1CCCCCCC3C3C2HHHHHHHHHH/rB:;;;s1s3;s4s5;s3;s4s7;s3;s4s9;s2s5;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.672725 0.000000 2.844134 3.556270 0.000000 3.957935 4.668503 2.606321 0.000000 1.939378 2.661888 1.567866 2.545189 0.000000 2.870836 3.567201 2.564692 1.563564 1.564318 0.000000 4.248315 3.748493 1.571656 2.549704 2.515199 2.978534 0.000000 4.751647 4.412973 2.562807 1.565728 2.954195 2.526620 1.563052 0.000000 3.207260 4.951914 1.519617 2.419084 2.501782 2.891537 2.501979 2.904743 0.000000 3.785254 5.417823 2.421148 1.520562 2.898592 2.499635 2.887455 2.502372 1.360724 0.000000 2.702109 1.193879 2.520456 3.639378 1.468296 2.527712 2.986666 3.607548 3.821692 4.272539 0.000000 2.978195 3.599544 1.101400 3.707482 2.198435 3.520664 2.219486 3.530739 2.199155 3.374275 2.751197 0.000000 4.783078 5.472172 3.709445 1.103565 3.505787 2.192046 3.519584 2.211497 3.368677 2.192485 4.512720 4.810339 0.000000 3.599131 3.284540 3.322742 2.205192 2.201350 1.105031 3.371006 2.761847 3.898417 3.467137 2.532137 4.214902 2.535493 0.000000 2.697044 4.247249 3.287247 2.206002 2.191363 1.101337 3.977859 3.499970 3.279223 2.778780 3.216672 4.163385 2.530218 1.782943 0.000000 5.015323 4.667664 2.175169 3.283847 3.470670 3.976384 1.103321 2.212695 2.751168 3.267227 3.971293 2.518310 4.185033 4.439259 4.913427 0.000000 4.543163 3.076179 2.209432 3.323316 2.759048 3.389292 1.105380 2.218632 3.468054 3.901375 2.639786 2.545826 4.231356 3.489897 4.448490 1.777661 0.000000 5.203815 4.166059 3.306847 2.193866 3.313996 2.735742 2.211797 1.106340 3.898478 3.461164 3.587688 4.209950 2.544413 2.506723 3.750674 2.963446 2.357567 0.000000 5.679390 5.463882 3.320558 2.196716 3.972861 3.492910 2.210935 1.103588 3.331759 2.794555 4.683772 4.220907 2.525053 3.758551 4.357860 2.351434 2.937460 1.780520 0.000000 3.571472 5.716746 2.284910 3.465002 3.347120 3.899660 3.353708 3.922780 1.093363 2.176547 4.615690 2.517785 4.337297 4.938532 4.135246 3.340926 4.284006 4.948816 4.210403 0.000000 4.528194 6.478551 3.464568 2.296278 3.915122 3.349975 3.900633 3.354271 2.171004 1.094616 5.321990 4.339605 2.521779 4.288837 3.371606 4.131450 4.946048 4.287667 3.383085 2.593123 0.000000 1.3936119 0.9583197 0.7446608 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 20360 LenC2= 3948 LenP2D= 14079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.52D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -862.875519234315 -862.883759679751 -0.008240445436 -863.012693001263 -0.128933321512 -862.982718283698 0.029974717566 -863.073849676080 -0.091131392383 -863.074865960075 -0.001016283995 -863.074900971129 -0.000035011054 -863.074927675287 -0.000026704159 -863.074929555142 -0.000001879855 -863.074911108867 0.000018446275 -863.074911442604 -0.000000333737 -863.074911309969 0.000000132636 -863.074911466669 -0.000000156700 -863.074911474163 -0.000000007495 -863.074911474383 -0.000000000219 -863.074911474450 -0.000000000067 -863.074911474466 -0.000000000016 -863.074911474 17 8.601533376918e+02 -3.437755885380e+03 1.010254385491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70206570e+00 -1.24032428e-01 -1.60685954e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.014287304 0.041062236 0.002385389 0.074776982 -0.046952593 0.003623751 -0.002147740 -0.001456227 0.005589460 -0.003517473 0.000029724 -0.003842911 0.000225590 -0.022085826 0.002755601 -0.004958660 -0.003993360 -0.016688987 0.002321649 -0.007631263 0.008058467 -0.006352208 -0.008192732 -0.004360627 0.009485470 -0.000896661 0.014150725 -0.005849258 -0.007386659 -0.015880326 -0.070636216 0.041199807 -0.002958376 -0.000449532 -0.000401639 -0.005326541 0.002127377 0.000830773 0.002350549 0.000279834 -0.001622042 0.002329196 0.001255181 -0.000748714 0.005045006 0.000947495 0.002319716 0.000076698 0.002039246 0.000223605 0.000118769 0.001463212 -0.000211086 -0.002235840 -0.000505816 0.000799655 -0.000682276 -0.005366420 0.007700625 0.005402331 -0.009426016 0.007412661 0.000089941 0.074776982 0.017146811 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -863.085367814831 -863.085530202196 -0.000162387365 -863.085521953437 0.000008248759 -863.085532984489 -0.000011031053 -863.085535162418 -0.000002177929 -863.085466607744 0.000068554674 -863.085466928251 -0.000000320507 -863.085466862566 0.000000065686 -863.085466964400 -0.000000101834 -863.085466966350 -0.000000001950 -863.085466967194 -0.000000000844 -863.085466967220 -0.000000000027 -863.085466967199 0.000000000022 -863.085466967230 -0.000000000031 -863.085466967 14 8.595883383349e+02 -3.412253218475e+03 9.978766481590e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 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 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 -100.695334 -14.028478 -10.016621 -9.960456 -9.939785 -9.928814 -9.928410 -9.914664 -9.913698 -9.912821 -9.911676 -9.173964 -6.999923 -6.986048 -6.985992 -0.854640 -0.821652 -0.763335 -0.705980 -0.694592 -0.682158 -0.596334 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2.619237 2.987985 3.724071 3.387459 3.004419 3.279027 3.033688 3.158935 3.165367 3.054600 3.105612 2.942018 2.977882 2.897320 2.881687 2.691399 2.947721 2.871155 2.893205 2.755848 3.784388 3.076858 3.160264 16.519936 16.517960 16.568819 34.800878 57.413291 57.412775 57.404507 57.409761 57.391401 57.390256 57.395811 57.397246 57.377709 80.059915 561.807785 8.595883383350D+02 PT973.900S 2018-01-20T07:08:36.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl N C C C C C C C C C H H H H H H H H H H 0.042831 0.028368 -0.229657 -0.190551 -0.171924 -0.489559 -0.478756 -0.454869 -0.183727 -0.209621 -0.136549 0.277798 0.234730 0.248824 0.275833 0.236045 0.249682 0.224971 0.234739 0.247314 0.244079 0.00000 -9.92881 -9.92841 -9.91466 -9.91370 -9.91282 -9.91168 -9.17396 -6.99992 -6.98605 -6.98599 -0.85464 -0.82165 -0.76333 -0.70598 -0.69459 -0.68216 -0.59633 -0.56622 -0.54999 -0.49740 -0.46524 -0.45050 -0.43374 -0.40333 -0.37736 -0.37255 -0.37034 -0.36411 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-0.03290 0.02070 0.00684 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22400 0.97465 1.01115 1.08857 0.92330 1.80111 1.78295 1.80283 0.22773 0.22972 0.22769 0.89918 0.66215 0.92032 0.94023 0.58056 0.97969 1.16046 0.82958 0.95578 0.76236 0.98415 0.88976 0.82642 0.17100 0.19895 0.22138 1.17436 0.81405 0.72562 0.62799 0.86586 0.86816 0.87722 0.07552 0.05323 0.15875 1.17433 0.81413 0.72384 0.61064 0.85666 0.85828 0.90363 0.07264 0.02578 0.15152 1.17462 0.81376 0.72883 0.72232 0.85452 0.69542 0.93051 0.08005 0.05744 0.04507 1.17433 0.81412 0.72709 0.64542 0.85527 0.94717 0.84643 0.08446 0.25546 0.13163 1.17432 0.81420 0.72324 0.64244 0.91552 0.84467 0.88888 0.20797 0.10332 0.15981 1.17432 0.81423 0.72462 0.62983 0.91622 0.86919 0.86180 0.20746 0.12685 0.12188 1.17444 0.81410 0.75368 0.49541 0.84250 0.83684 0.90555 0.07268 0.16927 0.11446 1.17445 0.81411 0.75406 0.50458 0.88308 0.82064 0.87832 0.17203 0.14962 0.05247 1.17463 0.81368 0.78697 0.29060 0.90255 0.82980 0.78207 0.14040 0.16795 0.23252 0.51540 0.20695 0.51734 0.24730 0.51207 0.24260 0.50910 0.21228 0.51424 0.24784 0.51394 0.23394 0.51492 0.26204 0.51562 0.25042 0.51388 0.24663 0.51431 0.24929 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl N C C C C C C C C C H H H H H H H H H H -0.019686 0.000162 -0.240771 -0.191449 -0.102546 -0.481362 -0.474370 -0.446421 -0.178923 -0.203370 -0.121163 0.277652 0.235364 0.245331 0.278626 0.237926 0.252119 0.223031 0.233956 0.239489 0.236403 0.00000 -1.78504205e+00 -2.33191326e-01 -1.66541929e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5371 -0.5927 -0.4233 4.5952 -82.7638 -75.1254 -66.6254 2.1362 0.6388 0.6972 -7.9256 -0.2872 8.2128 2.1362 0.6388 0.6972 -66.4120 -42.9962 0.0688 -17.3611 3.8377 -4.4232 -7.5911 -11.6761 1.1457 -0.3239 -1235.6099 -789.6779 -362.2485 -24.3836 3.2180 -60.6189 2.6041 -6.5972 2.7523 -330.2306 -243.1308 -188.0862 0.9379 -7.6593 -25.4016 0 -863.085467 2.258E-9 6.27E-5 -5.8924892,-0.2135346,6.1060239,1.5882315,0.4749099,0.5183203 C01 [X(C9H10Cl1N1)] -1.7850421 -0.2331913 -0.1665419 @ 0.000058502 0.000127198 0.000020974 0.000198240 -0.000130035 0.000022591 0.000092464 -0.000068739 -0.000001552 0.000018373 -0.000060972 -0.000047589 -0.000167631 -0.000094574 -0.000090321 0.000061825 0.000013400 0.000135058 -0.000041267 -0.000008969 -0.000046130 0.000029193 0.000040100 0.000037355 -0.000089688 0.000033505 -0.000073901 0.000025154 0.000038488 0.000084630 -0.000175927 0.000088681 0.000023540 -0.000026072 0.000015100 0.000023776 0.000016650 0.000035298 -0.000007943 0.000000568 -0.000012400 -0.000016881 0.000008326 0.000003386 -0.000037129 -0.000006236 0.000017066 0.000017276 -0.000002353 0.000002652 0.000005582 -0.000000206 -0.000014339 -0.000012545 -0.000013904 -0.000010298 -0.000007603 0.000031013 -0.000000174 0.000033231 -0.000017025 -0.000014374 -0.000062418 157.55599999999998 AuxInfo=1/0/N:10,8,9,7,6,11,4,3,5,1,2/CRV:1.3,3.3,6.2,11.1/rA:21ClN1CCCCCCC3C3C2HHHHHHHHHH/rB:;;;s1s3;s4s5;s3;s4s7;s3;s4s9;s2s5;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000243827 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 157.55599999999998 0 1 AuxInfo=1/0/N:10,8,9,7,6,11,4,3,5,1,2/CRV:1.3,3.3,6.2,11.1/rA:21ClN1CCCCCCC3C3C2HHHHHHHHHH/rB:;;;s1s3;s4s5;s3;s4s7;s3;s4s9;s2s5;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22287.inp" -scrdir="/scratch/" chk=000243827-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 000243827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 14 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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| 0.000224 0.000077 0.036548 0.012954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.500872e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 691.7028057791 138 316 138 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 21 21 21 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 0 157.55599999999998 AuxInfo=1/0/N:10,8,9,7,6,11,4,3,5,1,2/CRV:1.3,3.3,6.2,11.1/rA:21ClN1CCCCCCC3C3C2HHHHHHHHHH/rB:;;;s1s3;s4s5;s3;s4s7;s3;s4s9;s2s5;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.672724 0.000000 2.844134 3.556270 0.000000 3.957935 4.668503 2.606321 0.000000 1.939377 2.661887 1.567866 2.545190 0.000000 2.870835 3.567200 2.564691 1.563565 1.564317 0.000000 4.248314 3.748492 1.571656 2.549704 2.515199 2.978534 0.000000 4.751647 4.412972 2.562808 1.565727 2.954195 2.526621 1.563052 0.000000 3.207260 4.951914 1.519617 2.419084 2.501782 2.891536 2.501980 2.904743 0.000000 3.785253 5.417823 2.421148 1.520562 2.898593 2.499635 2.887456 2.502373 1.360724 0.000000 2.702108 1.193879 2.520456 3.639378 1.468296 2.527712 2.986666 3.607549 3.821692 4.272540 0.000000 2.978195 3.599544 1.101399 3.707482 2.198435 3.520663 2.219486 3.530739 2.199155 3.374276 2.751197 0.000000 4.783077 5.472171 3.709445 1.103564 3.505786 2.192046 3.519584 2.211496 3.368676 2.192484 4.512720 4.810338 0.000000 3.599131 3.284540 3.322743 2.205192 2.201350 1.105032 3.371007 2.761848 3.898417 3.467137 2.532138 4.214902 2.535493 0.000000 2.697043 4.247248 3.287246 2.206002 2.191362 1.101336 3.977859 3.499969 3.279223 2.778780 3.216672 4.163384 2.530217 1.782943 0.000000 5.015323 4.667664 2.175169 3.283846 3.470670 3.976384 1.103321 2.212695 2.751167 3.267227 3.971294 2.518309 4.185032 4.439259 4.913427 0.000000 4.543163 3.076178 2.209432 3.323316 2.759049 3.389291 1.105380 2.218632 3.468054 3.901375 2.639787 2.545826 4.231356 3.489897 4.448490 1.777662 0.000000 5.203815 4.166059 3.306848 2.193865 3.313997 2.735742 2.211797 1.106340 3.898478 3.461165 3.587689 4.209950 2.544413 2.506723 3.750673 2.963447 2.357567 0.000000 5.679389 5.463881 3.320558 2.196715 3.972861 3.492910 2.210935 1.103588 3.331758 2.794555 4.683772 4.220906 2.525053 3.758552 4.357859 2.351434 2.937459 1.780520 0.000000 3.571472 5.716746 2.284910 3.465002 3.347121 3.899660 3.353709 3.922780 1.093364 2.176547 4.615690 2.517786 4.337296 4.938533 4.135246 3.340926 4.284006 4.948817 4.210403 0.000000 4.528194 6.478550 3.464568 2.296278 3.915122 3.349975 3.900633 3.354270 2.171003 1.094615 5.321990 4.339604 2.521778 4.288837 3.371606 4.131450 4.946047 4.287667 3.383085 2.593122 0.000000 C9H10ClN 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 0 157.55599999999998 AuxInfo=1/0/N:10,8,9,7,6,11,4,3,5,1,2/CRV:1.3,3.3,6.2,11.1/rA:21ClN1CCCCCCC3C3C2HHHHHHHHHH/rB:;;;s1s3;s4s5;s3;s4s7;s3;s4s9;s2s5;s3;s4;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3936122 0.9583197 0.7446608 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= 4095 NPrTT= 20360 LenC2= 3948 LenP2D= 14079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.52D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -862.898964655421 -862.884784733319 0.014179922102 -863.003357139193 -0.118572405875 -862.620173349910 0.383183789283 -863.047260529463 -0.427087179553 -863.085272689464 -0.038012160001 -863.085389037140 -0.000116347676 -863.085436508643 -0.000047471503 -863.085446310046 -0.000009801403 -863.085406872161 0.000039437885 -863.085406759711 0.000000112450 -863.085406862560 -0.000000102850 -863.085407182271 -0.000000319710 -863.085407201282 -0.000000019012 -863.085407202332 -0.000000001050 -863.085407202413 -0.000000000081 -863.085407202444 -0.000000000031 -863.085407202446 -0.000000000003 -863.085407202 18 8.595885902474e+02 -3.412253319363e+03 9.978765161340e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347467. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.27D-15 1.52D-09 XBig12= 1.54D+02 5.27D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.27D-15 1.52D-09 XBig12= 6.20D+01 1.31D+00. 63 vectors produced by pass 2 Test12= 6.27D-15 1.52D-09 XBig12= 2.35D-01 6.79D-02. 63 vectors produced by pass 3 Test12= 6.27D-15 1.52D-09 XBig12= 1.90D-04 1.29D-03. 40 vectors produced by pass 4 Test12= 6.27D-15 1.52D-09 XBig12= 4.37D-08 4.04D-05. 3 vectors produced by pass 5 Test12= 6.27D-15 1.52D-09 XBig12= 5.40D-12 2.63D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.52D-09 XBig12= 8.85D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 297 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.921 3.972 107.805 -4.669 0.881 85.091 177.569 11.860 207.957 -19.349 1.932 153.145 (Enter /mnt/data/applications/G09/g09/l716.exe) PT780.700S 2018-01-20T07:12:07.000+01:00 -100.69534 -14.02849 -10.01661 -9.96047 -9.93978 -9.92882 -9.92841 -9.91466 -9.91369 -9.91282 -9.91168 -9.17397 -6.99993 -6.98605 -6.98600 -0.85465 -0.82165 -0.76334 -0.70598 -0.69459 -0.68216 -0.59634 -0.56622 -0.54999 -0.49739 -0.46524 -0.45049 -0.43374 -0.40334 -0.37737 -0.37255 -0.37035 -0.36411 -0.35985 -0.34751 -0.31582 -0.31090 -0.30962 -0.29090 -0.28773 -0.28165 -0.26324 -0.26043 -0.23092 -0.08463 -0.04255 -0.02216 0.01683 0.05770 0.08268 0.09540 0.09860 0.11024 0.11579 0.11653 0.12768 0.13577 0.14433 0.16100 0.16513 0.17924 0.19111 0.20922 0.21424 0.21846 0.23452 0.25831 0.27060 0.27276 0.28727 0.29772 0.30706 0.30776 0.31611 0.32277 0.33524 0.34926 0.36285 0.37784 0.39872 0.40401 0.41745 0.43076 0.44449 0.44572 0.46364 0.47214 0.48308 0.51193 0.52971 0.53697 0.54856 0.57057 0.58731 0.61493 0.63690 0.64852 0.66824 0.70937 0.75277 0.76956 0.77555 0.80417 0.88122 0.90683 0.94338 0.95613 0.96542 1.00833 1.01612 1.04740 1.07951 1.09207 1.13889 1.15620 1.17092 1.19830 1.21192 1.25652 1.27157 1.34145 1.40159 1.60252 5.90608 5.92243 5.93503 8.72913 22.35026 22.49069 22.54292 22.59407 22.61116 22.63509 22.64491 22.66506 22.71068 31.47909 217.61452 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 Cl N C C C C C C C C C H H H H H H H H H H -0.019789 0.000236 -0.240798 -0.191285 -0.102241 -0.481443 -0.474292 -0.446502 -0.178990 -0.203448 -0.121283 0.277656 0.235335 0.245300 0.278626 0.237906 0.252086 0.223039 0.233968 0.239492 0.236427 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl N C C C C C C C C C -0.019789 0.000236 0.036858 0.044050 -0.102241 0.042483 0.015700 0.010505 0.060502 0.032979 -0.121283 0.00000 -1.73771530e+00 -4.83527448e-01 1.23534606e-01 1.05921423e+02 3.97206168e+00 1.07804741e+02 -4.66878232e+00 8.80538588e-01 8.50911854e+01 -12.6852 -6.6466 -0.0015 -0.0013 -0.0006 14.6525 75.8409 130.8663 156.2071 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 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