Gaussian 09 GINC-KIMIK2020 CBGUSER 000216896 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 239.59359999999987 0 1 AuxInfo=1/0/N:14,17,15,16,12,13,9,10,7,6,8,11,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:28ClOO1NN2C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s2;s5;s6;s2s4;s6s8;s1;s3s4s10;s7;s7;s10;s12;s13;s15s16;s9;s10;s4;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25950.inp" -scrdir="/scratch/" chk=000216896.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 000216896 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 4 4 5 6 6 7 7 8 9 10 10 10 12 12 13 13 14 14 14 15 15 16 16 17 10 5 8 11 8 11 20 6 7 9 12 13 9 18 11 14 19 15 21 16 22 23 24 25 17 26 17 27 28 1.7907 1.3897 1.4147 1.2088 1.3984 1.4195 1.0269 1.3458 1.4662 1.4519 1.4054 1.4053 1.3732 1.075 1.5333 1.5127 1.1204 1.3965 1.0898 1.397 1.0916 1.0985 1.1016 1.1023 1.3991 1.0891 1.3984 1.0892 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 8 11 2 5 5 7 6 6 12 2 2 4 6 6 8 1 1 1 11 11 14 3 3 4 7 7 15 7 7 16 10 10 10 23 23 24 12 12 17 13 13 17 15 15 16 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 8 11 20 20 6 7 9 9 12 13 13 4 9 9 8 18 18 11 14 19 14 19 19 4 10 10 15 21 21 16 22 22 23 24 25 24 25 25 17 26 26 17 27 27 16 28 28 107.0296 121.7798 116.1236 121.8928 108.7312 123.8739 109.6799 126.4462 119.8471 120.2633 119.8895 113.7168 109.8394 136.4401 104.7198 127.1669 128.1097 109.1859 108.8258 107.1495 111.0139 109.4253 111.142 121.4199 124.1771 114.3148 119.8437 120.1186 120.0367 119.8579 119.9294 120.2123 111.6497 112.0774 111.3303 107.2023 108.0379 106.2642 120.213 119.811 119.976 120.1925 119.7743 120.0332 120.0028 119.9816 120.0155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 11 11 20 20 8 8 20 20 2 2 5 5 9 9 5 5 7 7 6 6 13 13 6 6 12 12 2 2 4 4 1 1 14 14 19 19 1 1 1 11 11 11 19 19 19 7 7 21 21 7 7 22 22 12 12 26 26 13 13 27 27 2 2 2 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 8 8 8 8 8 8 11 11 11 11 6 6 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 4 9 2 9 2 9 3 10 3 10 7 9 12 13 12 13 8 18 8 18 15 21 15 21 16 22 16 22 6 18 6 18 3 4 3 4 3 4 23 24 25 23 24 25 23 24 25 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 28 -0.0885 -179.355 0.0667 -177.337 3.4525 -2.4325 178.357 -1.8489 -178.571 -176.4596 6.8184 179.99 0.078 151.0317 -28.9268 -29.0713 150.9703 -0.0357 179.3245 -179.9449 -0.5847 179.8144 -0.5563 -0.2269 179.4024 -179.7584 0.454 0.2831 -179.5045 -0.02 -179.3721 179.2116 -0.1405 134.8025 -48.5788 14.8238 -168.5575 -108.2122 68.4065 62.6005 -57.6886 -176.5593 -177.2066 62.5042 -56.3665 -55.1651 -175.4542 65.675 0.0087 179.9486 -179.6209 0.319 -0.1213 179.9722 179.6657 -0.2408 0.1537 -179.9353 -179.7861 0.1249 -0.0971 179.992 179.8091 -0.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 6954 LenP2D= 22565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.67D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00134 0.00387 0.01528 0.01541 0.01598 0.01772 0.01822 0.01895 0.02032 0.02066 0.02078 0.02102 0.02105 0.02113 0.02120 0.02121 0.02152 0.03296 0.03599 0.04197 0.04480 0.05702 0.05951 0.06110 0.10616 0.13622 0.15803 0.15945 0.15999 0.16000 0.16000 0.16001 0.16004 0.16043 0.16076 0.16856 0.19034 0.21993 0.22003 0.22095 0.23497 0.23642 0.24290 0.24355 0.25004 0.25281 0.25513 0.27924 0.31380 0.31773 0.33105 0.33457 0.33603 0.33899 0.34637 0.34837 0.34914 0.34931 0.35014 0.36475 0.36733 0.38234 0.39597 0.41421 0.41633 0.41818 0.43175 0.43516 0.44686 0.45071 0.45722 0.45896 0.46908 0.50307 0.51071 0.56935 0.93787 RFO step: Lambda=-4.39406212D-08. 1 2 0.00097275 0.00000079 0.00000064 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 3.62914 2.78566 2.64120 2.39110 2.63163 2.62160 1.94259 2.57941 2.79197 2.72977 2.68364 2.68801 2.61284 2.04827 2.90557 2.89628 2.08156 2.66671 2.06971 2.66202 2.06872 2.08212 2.08412 2.08741 2.67156 2.07009 2.67569 2.07015 2.07029 1.87961 2.16336 2.05977 2.05992 1.82314 2.09180 1.96253 2.22885 2.10283 2.10189 2.07846 2.00013 1.93104 2.35202 1.82846 2.25462 2.20010 1.96445 1.90141 1.80352 1.95595 1.88570 1.94763 2.16118 2.06414 2.05778 2.10173 2.09711 2.08435 2.10005 2.07746 2.10567 1.92830 1.94106 1.89618 1.89989 1.90158 1.89619 2.09802 2.08956 2.09561 2.09987 2.08920 2.09412 2.08824 2.09727 2.09768 -0.00006 -3.14107 0.00016 3.13849 -0.00263 0.01523 -3.12589 0.00009 3.12702 3.12335 -0.03291 3.14015 -0.00005 -3.13762 0.00278 0.00236 -3.14043 0.00015 3.13961 -3.13992 -0.00046 3.13979 -0.00141 -0.00062 3.14137 -3.13970 0.00137 0.00072 -3.14140 -0.00018 -3.13974 3.14095 0.00140 -3.03879 0.11663 1.09403 -2.03374 -1.05873 2.09669 1.03583 -1.07608 3.12093 -3.06186 1.10942 -0.97676 -0.94437 -3.05627 1.14073 0.00010 -3.14137 3.14130 -0.00017 -0.00030 3.14105 -3.14136 -0.00001 0.00033 -3.14139 -3.14139 0.00008 -0.00023 3.14149 -3.14157 0.00014 -0.00004 -0.00003 0.00004 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00017 0.00016 -0.00017 -0.00003 0.00000 -0.00002 -0.00013 0.00001 0.00010 0.00003 0.00000 -0.00004 0.00001 0.00029 0.00009 -0.00003 0.00000 0.00001 0.00004 0.00001 0.00003 0.00000 0.00000 0.00004 0.00001 0.00001 0.00001 0.00001 0.00005 -0.00005 0.00005 -0.00001 0.00002 0.00009 0.00003 -0.00012 0.00005 -0.00004 -0.00001 -0.00005 -0.00008 0.00013 -0.00002 -0.00015 0.00016 0.00022 0.00003 0.00010 -0.00008 -0.00018 -0.00007 0.00008 -0.00001 -0.00008 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00008 -0.00007 -0.00002 -0.00001 0.00018 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00004 0.00016 -0.00057 -0.00084 0.00005 -0.00022 0.00012 0.00045 -0.00049 -0.00016 -0.00005 -0.00016 -0.00105 -0.00102 -0.00093 -0.00090 0.00025 -0.00022 0.00014 -0.00034 0.00003 -0.00002 0.00000 -0.00005 -0.00004 -0.00004 -0.00001 -0.00001 -0.00025 0.00021 0.00001 0.00047 0.00032 0.00001 0.00018 -0.00013 0.00045 0.00014 0.00170 0.00178 0.00165 0.00195 0.00203 0.00189 0.00160 0.00168 0.00155 0.00001 -0.00003 0.00005 0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00003 0.00003 -0.00010 -0.00001 0.00003 0.00011 -0.00002 -0.00001 0.00002 0.00005 -0.00001 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00008 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00006 0.00000 -0.00005 0.00003 -0.00003 -0.00005 0.00008 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00005 -0.00004 -0.00001 -0.00004 0.00006 0.00002 -0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00006 0.00003 0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00007 -0.00002 -0.00005 -0.00012 -0.00024 -0.00031 -0.00021 -0.00003 -0.00002 0.00016 0.00010 -0.00003 0.00044 0.00043 0.00060 0.00058 0.00002 0.00008 -0.00013 -0.00007 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00007 0.00001 -0.00029 -0.00045 -0.00032 -0.00049 -0.00031 -0.00048 0.00046 0.00044 0.00048 0.00044 0.00042 0.00046 0.00039 0.00037 0.00041 0.00000 0.00003 0.00001 0.00003 -0.00001 0.00002 0.00002 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00000 -0.00002 -0.00003 -0.00034 -0.00018 0.00020 -0.00006 -0.00006 -0.00002 0.00000 -0.00008 0.00001 0.00004 0.00001 0.00001 -0.00005 0.00000 0.00025 0.00017 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00005 -0.00006 0.00006 0.00006 -0.00002 -0.00004 0.00007 -0.00005 -0.00002 -0.00006 -0.00009 0.00016 0.00004 -0.00019 0.00016 0.00018 0.00009 0.00012 -0.00010 -0.00022 -0.00004 0.00009 -0.00003 -0.00006 0.00000 0.00002 -0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00011 -0.00013 0.00001 0.00002 0.00020 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00011 0.00014 -0.00062 -0.00096 -0.00020 -0.00053 -0.00008 0.00042 -0.00051 0.00000 0.00005 -0.00019 -0.00061 -0.00060 -0.00033 -0.00032 0.00027 -0.00015 0.00002 -0.00040 0.00001 -0.00004 -0.00001 -0.00005 -0.00001 -0.00005 0.00000 -0.00003 -0.00025 0.00016 0.00008 0.00048 0.00003 -0.00045 -0.00014 -0.00062 0.00014 -0.00034 0.00217 0.00222 0.00213 0.00239 0.00245 0.00235 0.00200 0.00205 0.00196 0.00001 0.00000 0.00006 0.00005 0.00000 -0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 3.62880 2.78548 2.64140 2.39104 2.63157 2.62159 1.94259 2.57933 2.79197 2.72982 2.68365 2.68802 2.61279 2.04827 2.90582 2.89646 2.08155 2.66670 2.06971 2.66203 2.06873 2.08213 2.08410 2.08740 2.67158 2.07009 2.67569 2.07015 2.07029 1.87963 2.16337 2.05982 2.05986 1.82319 2.09186 1.96251 2.22881 2.10290 2.10184 2.07844 2.00007 1.93094 2.35217 1.82850 2.25443 2.20026 1.96462 1.90150 1.80364 1.95585 1.88548 1.94759 2.16127 2.06411 2.05772 2.10173 2.09712 2.08433 2.10007 2.07743 2.10568 1.92832 1.94095 1.89605 1.89990 1.90160 1.89639 2.09803 2.08956 2.09559 2.09986 2.08918 2.09414 2.08823 2.09725 2.09771 -0.00003 -3.14119 0.00030 3.13787 -0.00359 0.01504 -3.12642 0.00001 3.12745 3.12284 -0.03291 3.14020 -0.00024 -3.13823 0.00218 0.00202 -3.14075 0.00042 3.13946 -3.13991 -0.00087 3.13980 -0.00144 -0.00062 3.14132 -3.13971 0.00133 0.00072 -3.14143 -0.00043 -3.13958 3.14103 0.00188 -3.03875 0.11619 1.09388 -2.03436 -1.05859 2.09635 1.03799 -1.07385 3.12306 -3.05947 1.11187 -0.97441 -0.94237 -3.05422 1.14269 0.00011 -3.14137 3.14136 -0.00012 -0.00030 3.14104 -3.14132 0.00001 0.00032 -3.14139 -3.14139 0.00009 -0.00022 3.14149 -3.14156 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000011 0.004356 0.000973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.213734e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 4 4 5 6 6 7 7 8 9 10 10 10 12 12 13 13 14 14 14 15 15 16 16 17 10 5 8 11 8 11 20 6 7 9 12 13 9 18 11 14 19 15 21 16 22 23 24 25 17 26 17 27 28 1.9205 1.4741 1.3977 1.2653 1.3926 1.3873 1.028 1.365 1.4774 1.4445 1.4201 1.4224 1.3827 1.0839 1.5376 1.5326 1.1015 1.4112 1.0952 1.4087 1.0947 1.1018 1.1029 1.1046 1.4137 1.0954 1.4159 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 8 11 2 5 5 7 6 6 12 2 2 4 6 6 8 1 1 1 11 11 14 3 3 4 7 7 15 7 7 16 10 10 10 23 23 24 12 12 17 13 13 17 15 15 16 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 8 11 20 20 6 7 9 9 12 13 13 4 9 9 8 18 18 11 14 19 14 19 19 4 10 10 15 21 21 16 22 22 23 24 25 24 25 25 17 26 26 17 27 27 16 28 28 107.6936 123.9516 118.0159 118.0246 104.4582 119.8515 112.4449 127.7036 120.4834 120.4294 119.0872 114.5992 110.6402 134.7606 104.7631 129.1803 126.0565 112.5544 108.9428 103.334 112.0676 108.0427 111.5911 123.8264 118.2663 117.9022 120.4204 120.1553 119.4244 120.3239 119.0299 120.6462 110.4837 111.2143 108.6429 108.8559 108.9523 108.6439 120.2074 119.7232 120.0694 120.3137 119.7023 119.984 119.6473 120.1645 120.1882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 5 5 11 11 20 20 8 8 20 20 2 2 5 5 9 9 5 5 7 7 6 6 13 13 6 6 12 12 2 2 4 4 1 1 14 14 19 19 1 1 1 11 11 11 19 19 19 7 7 21 21 7 7 22 22 12 12 26 26 13 13 27 2 2 2 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 8 8 8 8 8 8 11 11 11 11 6 6 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 4 9 2 9 2 9 3 10 3 10 7 9 12 13 12 13 8 18 8 18 15 21 15 21 16 22 16 22 6 18 6 18 3 4 3 4 3 4 23 24 25 23 24 25 23 24 25 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 -0.0035 -179.9703 0.0091 179.8223 -0.1507 0.8728 -179.1001 0.0053 179.1653 178.9547 -1.8854 179.9175 -0.0031 -179.7722 0.1592 0.135 -179.9336 0.0085 179.8865 -179.9044 -0.0264 179.897 -0.0805 -0.0353 179.9872 -179.8913 0.0786 0.041 -179.9891 -0.0106 -179.8936 179.9631 0.0801 -174.1097 6.6827 62.6831 -116.5246 -60.6606 120.1317 59.3485 -61.6546 178.816 -175.4316 63.5653 -55.964 -54.1084 -175.1115 65.3591 0.0056 -179.9872 179.9833 -0.0095 -0.0171 179.9688 -179.9865 -0.0006 0.0188 -179.9882 -179.9884 0.0046 -0.0131 179.9939 -179.9989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.59359999999987 AuxInfo=1/0/N:14,17,15,16,12,13,9,10,7,6,8,11,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:28ClOO1NN2C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s2;s5;s6;s2s4;s6s8;s1;s3s4s10;s7;s7;s10;s12;s13;s15s16;s9;s10;s4;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.961078 0.000000 3.753476 4.186814 0.000000 2.993763 2.355442 2.294560 0.000000 6.262088 1.389685 4.929032 3.534224 0.000000 6.490919 2.223406 4.370912 3.632972 1.345788 0.000000 7.880824 3.636861 5.421725 5.042288 2.482065 1.466239 0.000000 4.308055 1.414694 2.790718 1.398351 2.254799 2.237538 3.664205 0.000000 5.401004 2.281558 2.922259 2.573686 2.288016 1.451852 2.605185 1.373160 0.000000 1.790658 4.820805 2.427901 2.481589 6.009657 5.953437 7.262434 3.802009 4.661425 0.000000 2.713336 3.691447 1.208802 1.419454 4.716414 4.494449 5.757488 2.461900 3.152414 1.533328 0.000000 8.311956 4.667740 5.480265 5.635785 3.690423 2.485145 1.405358 4.363428 3.087247 7.597154 6.065488 0.000000 8.960682 4.317185 6.679964 6.068721 2.983427 2.490305 1.405301 4.680305 3.813057 8.388532 6.923229 2.432747 0.000000 2.691278 6.130191 2.802301 3.784821 7.214386 6.957509 8.141718 4.964437 5.562300 1.512721 2.510566 8.247612 9.364511 0.000000 9.698765 5.969177 6.765608 7.025212 4.870028 3.764940 2.424586 5.745232 4.464819 8.951748 7.420578 1.396517 2.800631 9.538901 0.000000 10.258454 5.701011 7.765672 7.376077 4.361703 3.768906 2.425143 5.988940 4.992619 9.630095 8.134213 2.801153 1.397017 10.516001 2.422791 0.000000 10.590265 6.403742 7.804349 7.790239 5.141876 4.266180 2.799950 6.436905 5.257247 9.881828 8.352085 2.423687 2.423280 10.595771 1.399121 1.398439 0.000000 5.645507 3.327367 2.510621 3.052217 3.322058 2.269215 2.989847 2.205287 1.075007 4.669115 3.146274 3.011971 4.294277 5.303267 4.315630 5.287482 5.297866 0.000000 2.375934 5.026993 3.075623 2.825944 6.249788 6.286975 7.616577 4.137190 5.066059 1.120448 2.179276 8.078416 8.631908 2.183204 9.423476 9.900385 10.256104 5.143084 0.000000 2.644028 2.448580 3.215434 1.026922 3.805988 4.227600 5.686412 2.067491 3.403981 2.649302 2.147018 6.416187 6.587701 4.107212 7.803324 7.944875 8.478574 4.019874 2.822520 0.000000 7.699848 4.676574 4.746744 5.217122 3.970009 2.702085 2.167910 4.092880 2.792815 6.955074 5.443883 1.089826 3.421400 7.466580 2.159080 3.890959 3.411035 2.447033 7.537401 6.073744 0.000000 8.895994 4.030293 6.958185 6.015007 2.712449 2.707908 2.167283 4.670369 4.083809 8.413992 7.027630 3.421771 1.091572 9.520773 3.892189 2.162848 3.413428 4.755599 8.554736 6.387937 4.323354 0.000000 2.924291 6.978793 3.884736 4.632816 8.137248 7.968150 9.190347 5.901796 6.596317 2.172826 3.478627 9.335036 10.386974 1.098507 10.632600 11.563707 11.676434 6.381326 2.511539 4.776359 8.562378 10.493407 0.000000 2.887553 6.306046 2.901475 4.062043 7.317583 6.993149 8.114690 5.119056 5.607553 2.180453 2.806270 8.088498 9.407805 1.101556 9.354441 10.511938 10.490034 5.289155 3.113497 4.448425 7.222088 9.650012 1.770844 0.000000 3.689021 6.419342 2.648141 4.125333 7.385990 6.969197 8.044070 5.146922 5.532465 2.171754 2.746627 8.062856 9.266709 1.102318 9.290307 10.348389 10.360615 5.106848 2.575781 4.626379 7.275697 9.484197 1.780933 1.763145 0.000000 10.183081 6.818356 7.105846 7.647776 5.807158 4.639167 3.411431 6.448450 5.127150 9.392051 7.881037 2.156034 3.889681 9.826375 1.089054 3.409473 2.160137 4.791113 9.931910 8.482861 2.483452 4.981234 10.924767 9.560197 9.527244 0.000000 11.114953 6.396336 8.736525 8.213486 5.036778 4.644244 3.411747 6.830643 5.929377 10.517183 9.046486 3.890320 2.156186 11.462604 3.410076 1.089169 2.160228 6.288582 10.724443 8.712518 4.980121 2.487171 12.493492 11.501261 11.300800 4.309243 0.000000 11.655436 7.486539 8.797220 8.867579 6.209837 5.355090 3.888863 7.520584 6.322987 10.924457 9.392761 3.409401 3.409392 11.592207 2.160080 2.159827 1.088913 6.303692 11.303179 9.565633 4.308673 4.311967 12.678304 11.465363 11.320207 2.487408 2.488282 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5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 27 H 1S 2S 28 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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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|27 H 1S|2S|28 H 1S|2S 0.74382 1.22404 0.97396 1.01179 1.08226 0.92952 1.80079 1.79789 1.78985 0.22754 0.22776 0.22828 0.89743 0.86118 0.76092 0.92587 0.85337 0.65876 1.13257 0.85897 0.97629 0.90013 0.97623 1.15018 1.24422 0.20628 0.32626 0.43740 1.13244 0.85922 0.97401 0.84109 1.27780 1.11519 1.01988 0.37130 0.23759 0.35571 1.15912 0.83113 0.82430 0.73483 0.95418 1.00832 1.16406 0.12992 0.16369 0.44806 1.16016 0.82977 0.92676 0.81192 0.74975 1.07582 0.95561 0.04623 0.21080 0.28346 1.17437 0.81379 0.77192 0.41533 0.94182 0.85000 0.80201 -0.08916 0.02592 0.22652 1.17431 0.81386 0.75699 0.41716 0.90124 0.92615 0.80145 -0.13157 -0.22556 0.18044 1.17440 0.81408 0.77999 0.24485 0.85475 0.81494 0.86219 -0.06181 0.04515 0.17751 1.17423 0.81412 0.74378 0.53437 0.86754 0.95589 0.84849 0.04616 0.22063 0.25484 1.17438 0.81394 0.72119 0.79083 0.87875 0.89522 0.82916 0.12546 0.16570 0.13920 1.17450 0.81407 0.79054 0.22321 0.90901 0.83565 0.75508 -0.00596 0.04037 0.15180 1.17435 0.81399 0.75255 0.54908 0.94201 0.91519 0.77186 0.12520 0.10041 0.23300 1.17436 0.81399 0.75402 0.54858 0.91753 0.94493 0.76214 0.04917 0.19503 0.22137 1.17420 0.81435 0.72554 0.66873 0.91701 0.86485 0.94658 0.19021 0.09849 0.23797 1.17438 0.81411 0.75505 0.51511 0.91839 0.93810 0.76657 -0.03212 0.16053 0.23227 1.17438 0.81412 0.75563 0.51571 0.93597 0.92180 0.76431 0.09034 0.02140 0.23479 1.17440 0.81413 0.75727 0.51531 0.93972 0.91672 0.76130 0.13181 0.00430 0.22124 0.50740 0.18333 0.50144 0.19878 0.48065 0.17766 0.51876 0.23650 0.51435 0.21913 0.51015 0.24958 0.50627 0.24813 0.50555 0.25032 0.51880 0.24788 0.51869 0.24699 0.51881 0.24624 1.5822 -1.4632 1.7063 2.7488 -82.7767 -107.2277 -108.3280 5.0352 4.9833 5.0547 16.6675 -7.7836 -8.8838 5.0352 4.9833 5.0547 -148.7669 -48.2794 2.5731 -50.9232 -27.4638 47.2002 -22.6706 -7.4848 1.4616 -4.1176 -7719.8816 -965.2492 -252.9514 -270.8112 140.9465 -114.0214 87.2735 -14.2448 58.0360 -1475.4012 -1492.5101 -205.4787 63.6269 -10.6282 -61.3683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.59359999999987 AuxInfo=1/0/N:14,17,15,16,12,13,9,10,7,6,8,11,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:28ClOO1NN2C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s2;s5;s6;s2s4;s6s8;s1;s3s4s10;s7;s7;s10;s12;s13;s15s16;s9;s10;s4;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.848985 0.000000 4.071377 4.250287 0.000000 2.979177 2.348028 2.340930 0.000000 6.297805 1.474109 5.060647 3.607562 0.000000 6.565322 2.245189 4.423737 3.626524 1.364967 0.000000 8.013112 3.664817 5.489883 5.051207 2.460402 1.477444 0.000000 4.331368 1.397663 2.871309 1.392601 2.319229 2.239713 3.684031 0.000000 5.531149 2.286392 2.980797 2.561778 2.335681 1.444533 2.622974 1.382653 0.000000 1.920461 4.838220 2.409934 2.506999 6.107502 5.965670 7.289830 3.826300 4.669897 0.000000 2.883997 3.663623 1.265317 1.387292 4.773171 4.481526 5.768452 2.453949 3.145527 1.537561 0.000000 8.606296 4.747936 5.483440 5.643791 3.751748 2.515613 1.420119 4.398488 3.082360 7.591502 6.057294 0.000000 9.006173 4.320367 6.834030 6.116254 2.877609 2.516932 1.422433 4.723695 3.886968 8.482590 6.993249 2.450323 0.000000 2.819249 5.812122 3.027332 3.564792 7.021057 6.798973 8.052078 4.775087 5.480669 1.532647 2.546331 8.243052 9.277135 0.000000 10.016854 6.054728 6.802907 7.054783 4.917326 3.810373 2.457142 5.798811 4.493160 8.972775 7.443347 1.411163 2.826270 9.583619 0.000000 10.359345 5.723473 7.927973 7.435002 4.286156 3.808565 2.455819 6.046212 5.075608 9.734663 8.219403 2.824148 1.408682 10.482592 2.446178 0.000000 10.820125 6.468311 7.920904 7.846339 5.136600 4.318963 2.841519 6.503831 5.326523 9.958596 8.421311 2.448981 2.450034 10.626063 1.413729 1.415916 0.000000 5.819496 3.329777 2.504107 3.003321 3.382634 2.289070 3.050633 2.202437 1.083898 4.620830 3.101751 2.998189 4.446338 5.302806 4.357267 5.452042 5.422266 0.000000 2.424303 5.496933 2.708374 3.206190 6.717615 6.501456 7.771170 4.445773 5.175444 1.101513 2.150942 7.980901 8.996974 2.191987 9.333631 10.212289 10.368773 5.016548 0.000000 2.375590 2.484025 3.234901 1.027976 3.925114 4.262936 5.733501 2.083489 3.418510 2.629103 2.078803 6.477406 6.655581 3.718594 7.880660 8.024922 8.568449 3.989763 3.369740 0.000000 8.100912 4.793248 4.660168 5.212073 4.096512 2.739291 2.186083 4.129486 2.746926 6.902364 5.395304 1.095242 3.446966 7.489684 2.170144 3.919352 3.436875 2.298408 7.236051 6.137874 0.000000 8.818140 3.987468 7.142190 6.064392 2.521566 2.720457 2.175547 4.703046 4.164939 8.528902 7.108036 3.438464 1.094720 9.376183 3.920948 2.180581 3.445755 4.926698 9.091018 6.445729 4.347765 0.000000 2.985488 6.732513 4.015167 4.478353 8.004904 7.845748 9.123255 5.762907 6.534384 2.178274 3.501034 9.324572 10.337070 1.101812 10.666624 11.558447 11.713735 6.365529 2.504742 4.473357 8.560531 10.403665 0.000000 3.018613 5.555304 3.420725 3.538570 6.749751 6.620189 7.880587 4.653463 5.411079 2.188296 2.842556 8.161026 9.034404 1.102871 9.496521 10.253277 10.466491 5.351529 3.109080 3.608369 7.488450 9.077424 1.793256 0.000000 3.806910 6.188076 2.727018 3.964635 7.249055 6.819477 7.943785 4.997208 5.435225 2.156746 2.743137 7.944634 9.245250 1.104610 9.224798 10.362057 10.359227 5.045975 2.549453 4.365115 7.095341 9.471590 1.795750 1.793153 0.000000 10.584384 6.921340 7.097070 7.669313 5.884091 4.687314 3.446960 6.502081 5.140897 9.384500 7.885004 2.173540 3.921711 9.915813 1.095444 3.440600 2.179572 4.790743 9.682330 8.559322 2.492360 5.016378 10.985896 9.886487 9.443970 0.000000 11.156820 6.402652 8.935850 8.284860 4.931044 4.686138 3.446257 6.892642 6.029214 10.650683 9.154584 3.919624 2.171111 11.420260 3.439705 1.095477 2.180651 6.484854 11.149344 8.796183 5.014829 2.509519 12.488412 11.150971 11.349604 4.347441 0.000000 11.906773 7.556760 8.923315 8.931861 6.207729 5.414511 3.937068 7.595353 6.400932 11.010731 9.473466 3.441836 3.442306 11.651840 2.180679 2.182903 1.095549 6.439172 11.401470 9.662509 4.340302 4.351801 12.741227 11.495887 11.343509 2.513096 2.514278 0.000000 1.3035966 0.1517614 0.1377476 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 6933 LenP2D= 22463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.24D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1182.52509204600 -1182.37434101020 0.150751035799 -1182.72149828692 -0.347157276720 -1182.77390795596 -0.052409669038 -1182.83465902014 -0.060751064182 -1182.83668790537 -0.002028885221 -1182.83721077761 -0.000522872248 -1182.83733123608 -0.000120458470 -1182.83734886154 -0.000017625460 -1182.83742728087 -0.000078419324 -1182.83742687625 0.000000404618 -1182.83742753074 -0.000000654488 -1182.83742758459 -0.000000053858 -1182.83742761921 -0.000000034614 -1182.83742762149 -0.000000002283 -1182.83742762164 -0.000000000147 -1182.83742762168 -0.000000000039 -1182.83742762169 -0.000000000009 -1182.83742762 18 1.178866875514e+03 -5.166002923211e+03 1.610629596347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.22489734e-01 -5.75676082e-01 6.71308919e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.015557958 0.027401918 -0.032007519 0.028391912 -0.008072757 0.005229291 -0.028861629 -0.066628558 0.012888869 -0.003687045 -0.005095596 0.000579551 -0.051136934 0.020805567 -0.008912656 0.019730760 -0.009791754 0.004152838 0.009173457 0.009060357 -0.001258895 0.017527458 0.004630243 0.000925040 -0.006762033 -0.000994657 -0.002609277 -0.007231263 -0.013623535 0.031068870 0.016754838 0.071860900 -0.009790076 0.005602459 -0.004871992 0.000104967 -0.001615351 0.009461953 0.000828592 0.006282272 -0.014046009 0.004091239 -0.000624417 -0.010146508 -0.001758554 -0.006503571 0.007321477 0.001760964 -0.010215288 -0.005094211 0.000050748 0.002799441 -0.005339597 0.002265328 -0.002211070 -0.004958662 -0.008021295 0.001998013 -0.003850458 0.000105590 0.002905811 -0.001953682 -0.001332195 0.001910945 0.001708287 0.000402914 0.002374129 0.003018813 0.001029220 -0.002412526 0.001553841 -0.002003460 -0.001522843 0.001306753 0.001921675 -0.000626272 -0.004248017 -0.000962030 -0.003370367 0.002464599 0.001089016 -0.004228844 -0.001878713 0.000161243 0.071860900 0.015555577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1182.85667398846 -1182.85672981455 -0.000055826087 -1182.85672880737 0.000001007179 -1182.85673018033 -0.000001372967 -1182.85673023897 -0.000000058635 -1182.85673024453 -0.000000005557 -1182.85673024478 -0.000000000257 -1182.85673024489 -0.000000000102 -1182.85673024489 -0.000000000009 -1182.85673024490 -0.000000000002 -1182.85673024 10 1.178119650691e+03 -5.138782362066e+03 1.597437860569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.715717 -18.855391 -18.776580 -14.081578 -14.054509 -10.045221 -10.023548 -9.999952 -9.958708 -9.932672 -9.924441 -9.921558 -9.917413 -9.915631 -9.915212 -9.913833 -9.912182 -9.194481 -7.019694 -7.007356 -7.006279 -1.050773 -0.991509 -0.899949 -0.818262 -0.801360 -0.778724 -0.731803 -0.707033 -0.690846 -0.683482 -0.641172 -0.594643 -0.581556 -0.558404 -0.551053 -0.526352 -0.502752 -0.473137 -0.457160 -0.444532 -0.437083 -0.427103 -0.419803 -0.404442 -0.399320 -0.391266 -0.382863 -0.379866 -0.369063 -0.358657 -0.350026 -0.347731 -0.341622 -0.316342 -0.310487 -0.304014 -0.294866 -0.285315 -0.278749 -0.264629 -0.242981 -0.235480 -0.228008 -0.216129 -0.090355 -0.069616 -0.061345 -0.044995 -0.013186 -0.002575 0.030416 0.056518 0.075612 0.086269 0.094597 0.106975 0.109392 0.121469 0.126497 0.131549 0.137717 0.143662 0.157154 0.158536 0.160923 0.167332 0.171822 0.190013 0.203826 0.208114 0.220872 0.231562 0.237349 0.241399 0.247489 0.260792 0.267885 0.273513 0.281261 0.287480 0.298096 0.302533 0.312170 0.317819 0.325568 0.337849 0.343083 0.350065 0.352767 0.361806 0.372594 0.376849 0.381460 0.386390 0.392252 0.399221 0.403738 0.410258 0.415024 0.423849 0.440087 0.446363 0.464407 0.472469 0.485201 0.490816 0.506632 0.521916 0.554154 0.564718 0.577014 0.577822 0.593809 0.597843 0.601260 0.619944 0.634036 0.654758 0.664066 0.689696 0.699847 0.720182 0.724855 0.731924 0.743681 0.767693 0.769943 0.811346 0.838799 0.856243 0.891099 0.894147 0.912496 0.920626 0.945539 0.951054 0.971927 0.987801 0.996183 1.023157 1.045304 1.050280 1.078516 1.089187 1.103669 1.133444 1.166983 1.184514 1.210432 1.216671 1.254597 1.296133 1.385219 1.405089 1.417003 1.485378 1.655485 1.735493 5.879348 5.905049 5.912976 8.701399 22.271895 22.382900 22.445324 22.503654 22.539064 22.549258 22.592746 22.599067 22.665899 22.680887 22.725696 22.772933 31.454568 31.493243 41.487927 41.518594 217.582949 137.017017 29.115922 29.117200 22.043868 22.047582 15.957332 15.955526 15.958174 15.952131 15.954156 15.952969 15.956528 15.954447 15.955780 15.955890 15.955689 15.954492 21.398265 20.480437 20.496102 20.497874 2.384342 2.459739 2.207363 2.035470 2.235237 1.665865 1.987795 2.188961 1.677248 1.615547 1.750874 1.604955 1.652778 1.564288 1.529711 1.801922 1.378111 1.382803 1.349877 1.484885 1.446231 1.420465 1.463702 1.432429 1.573667 1.946628 1.300473 1.338679 1.547681 1.389019 2.125436 1.531439 1.198601 1.538591 1.392551 1.735848 2.319906 1.728215 2.278265 2.066816 2.431931 1.155636 1.427009 1.635454 2.022393 1.766011 2.527424 1.404803 2.015828 3.019207 1.746219 1.707002 1.653214 1.221913 1.322962 1.548503 1.782586 1.597660 1.281752 1.419459 1.277152 1.526780 1.252046 1.343197 1.431474 1.478233 1.746883 1.388508 1.325048 1.014512 1.505745 1.665872 1.311770 1.546609 1.314299 1.610984 1.339148 1.447424 1.297328 1.417374 2.062606 1.875063 1.497994 1.393036 1.919695 1.803603 1.803067 1.500310 1.733170 1.889294 1.525387 1.859815 2.152209 2.129355 1.904239 2.064182 1.841544 2.110271 2.168152 2.288177 1.591502 2.223517 2.033427 1.582377 1.819625 2.474510 2.469361 2.617264 2.776445 2.053804 2.582577 2.151411 2.289615 2.103636 2.556507 2.868902 2.425040 2.651712 2.233825 3.185994 2.457947 2.406214 2.609789 2.945777 2.487776 2.739799 2.714296 2.503920 2.733874 2.936928 2.908099 2.816049 2.948654 2.891776 3.013165 2.708957 2.874292 2.995089 3.013247 2.758762 3.060139 2.931341 2.730516 2.596517 2.824863 2.582050 2.814373 3.041031 2.810339 2.792717 2.805941 2.800518 3.232326 3.536126 3.985844 2.938856 5.145394 5.263160 16.521455 16.569446 16.521828 34.791636 57.410495 57.409369 57.400536 57.412433 57.399190 57.405923 57.380444 57.400495 57.399677 57.398331 57.389312 57.379582 80.073270 80.064875 105.841450 105.845426 561.795228 1.178119650691D+03 PT3125.300S 2017-11-21T20:41:38.000+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 22 23 24 25 26 27 28 Cl O O N N C C C C C C C C C C C C H H H H H H H H H H H 0.004950 -0.208532 -0.184242 -0.417603 -0.050273 0.067486 0.385528 0.293960 -0.460064 -0.533817 0.311741 -0.377641 -0.381134 -0.637929 -0.242373 -0.228441 -0.236207 0.309273 0.299777 0.341692 0.244747 0.266515 0.240267 0.245598 0.244134 0.233317 0.234323 0.234946 0.00000 -10.04522 -10.02355 -9.99995 -9.95871 -9.93267 -9.92444 -9.92156 -9.91741 -9.91563 -9.91521 -9.91383 -9.91218 -9.19448 -7.01969 -7.00736 -7.00628 -1.05077 -0.99151 -0.89995 -0.81826 -0.80136 -0.77872 -0.73180 -0.70703 -0.69085 -0.68348 -0.64117 -0.59464 -0.58156 -0.55840 -0.55105 -0.52635 -0.50275 -0.47314 -0.45716 -0.44453 -0.43708 -0.42710 -0.41980 -0.40444 -0.39932 -0.39127 -0.38286 -0.37987 -0.36906 -0.35866 -0.35003 -0.34773 -0.34162 -0.31634 -0.31049 -0.30401 -0.29487 -0.28532 -0.27875 -0.26463 -0.24298 -0.23548 -0.22801 -0.21613 -0.09036 -0.06962 -0.06135 -0.04500 -0.01319 -0.00258 0.03042 0.05652 0.07561 0.08627 0.09460 0.10698 0.10939 0.12147 0.12650 0.13155 0.13772 0.14366 0.15715 0.15854 0.16092 0.16733 0.17182 0.19001 0.20383 0.20811 0.22087 0.23156 0.23735 0.24140 0.24749 0.26079 0.26788 0.27351 0.28126 0.28748 0.29810 0.30253 0.31217 0.31782 0.32557 0.33785 0.34308 0.35006 0.35277 0.36181 0.37259 0.37685 0.38146 0.38639 0.39225 0.39922 0.40374 0.41026 0.41502 0.42385 0.44009 0.44636 0.46441 0.47247 0.48520 0.49082 0.50663 0.52192 0.55415 0.56472 0.57701 0.57782 0.59381 0.59784 0.60126 0.61994 0.63404 0.65476 0.66407 0.68970 0.69985 0.72018 0.72486 0.73192 0.74368 0.76769 0.76994 0.81135 0.83880 0.85624 0.89110 0.89415 0.91250 0.92063 0.94554 0.95105 0.97193 0.98780 0.99618 1.02316 1.04530 1.05028 1.07852 1.08919 1.10367 1.13344 1.16698 1.18451 1.21043 1.21667 1.25460 1.29613 1.38522 1.40509 1.41700 1.48538 1.65549 1.73549 5.87935 5.90505 5.91298 8.70140 22.27189 22.38290 22.44532 22.50365 22.53906 22.54926 22.59275 22.59907 22.66590 22.68089 22.72570 22.77293 31.45457 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0.04864 -0.19927 0.17125 0.21295 0.25933 -0.61522 -0.18266 1.89135 -0.55959 0.74652 1.22627 2.29816 0.31244 1.21823 0.22528 0.05007 0.35572 -1.08072 -0.35829 -0.43223 -0.45244 0.27740 0.10511 0.15269 -0.23754 -0.11422 -0.45185 -0.17767 0.27945 -0.15857 0.13693 -1.00350 -0.00315 -0.58222 -0.13603 0.02855 0.03840 0.01659 0.15902 0.00107 -0.60304 3.05866 -0.02759 -0.79093 -0.79431 -0.48411 1.63217 2.02863 -1.35934 -0.45017 -0.10344 -1.96829 0.00689 0.10352 -0.00031 -0.00082 -0.00268 -0.00261 -0.06262 0.01279 0.05076 0.09438 -0.01129 -0.01154 0.01686 -0.06008 -0.04668 0.04096 -0.07077 -0.01484 -0.00061 -0.00820 0.00103 -0.00003 -0.00054 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|27 H 1S|2S|28 H 1S|2S 0.74384 1.22402 0.97437 1.01152 1.08318 0.93290 1.79975 1.78487 1.80263 0.22788 0.22919 0.22775 0.88052 0.69036 0.91716 0.94056 0.62955 0.97497 1.13261 0.85897 0.97665 0.91133 0.97638 1.13933 1.23237 0.24442 0.31906 0.43603 1.13254 0.85915 0.97661 0.86483 1.25903 1.07113 1.04048 0.39742 0.25499 0.37556 1.15910 0.83114 0.82802 0.71192 0.96835 1.02708 1.14310 0.13719 0.15384 0.42803 1.16040 0.82952 0.94146 0.86277 0.68609 1.05363 0.96449 0.06143 0.21075 0.29920 1.17440 0.81377 0.77301 0.42642 0.93876 0.84949 0.79064 -0.08384 0.00033 0.21908 1.17434 0.81387 0.75466 0.44926 0.89108 0.91471 0.80284 -0.11943 -0.20544 0.17540 1.17438 0.81407 0.78023 0.23807 0.85775 0.82195 0.85355 -0.07106 0.04638 0.16976 1.17424 0.81411 0.74271 0.54074 0.86266 0.95145 0.85190 0.03858 0.20487 0.25406 1.17456 0.81387 0.73178 0.79199 0.86397 0.70247 0.96260 0.11534 0.07502 0.21648 1.17453 0.81410 0.79087 0.23723 0.89961 0.83214 0.75040 0.01039 0.07430 0.15039 1.17438 0.81401 0.75182 0.56204 0.93484 0.90596 0.77121 0.09636 0.10599 0.23515 1.17438 0.81402 0.75341 0.56093 0.91244 0.93706 0.76149 0.03263 0.18667 0.21902 1.17423 0.81437 0.72833 0.67483 0.91908 0.89992 0.89687 0.19458 0.16194 0.16030 1.17441 0.81411 0.75422 0.53079 0.91052 0.92672 0.76874 -0.02091 0.15527 0.23096 1.17441 0.81413 0.75458 0.53267 0.93001 0.90926 0.76590 0.08024 0.03646 0.23287 1.17443 0.81415 0.75734 0.52972 0.93528 0.90244 0.76017 0.13354 0.00830 0.21824 0.50312 0.19905 0.50662 0.19244 0.47403 0.17525 0.51738 0.25443 0.51246 0.21678 0.50802 0.24446 0.50688 0.25393 0.50298 0.24071 0.51573 0.25438 0.51562 0.25331 0.51554 0.25241 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O O N N C C C C C C C C C C C C H H H H H H H H H H H -0.075010 -0.227165 -0.231735 -0.387777 -0.069740 0.097934 0.348718 0.314914 -0.435318 -0.448101 0.266040 -0.351750 -0.352048 -0.624467 -0.244846 -0.230528 -0.233622 0.297835 0.300940 0.350721 0.228198 0.270758 0.247525 0.239190 0.256314 0.229894 0.231073 0.232054 0.00000 4.71255738e-01 -8.84662329e-01 8.18009028e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1978 -2.2486 0.2079 2.5562 -81.6788 -109.8984 -108.6732 -0.4091 0.4778 0.0182 18.4047 -9.8149 -8.5898 -0.4091 0.4778 0.0182 -152.8076 -62.8486 -61.6472 -63.5670 -61.0235 -26.0980 -24.7683 -12.9398 -20.0838 8.1975 -7746.5469 -1043.4340 -270.4514 -544.0356 -230.2689 -245.1434 38.0349 -310.4159 41.9763 -1548.8521 -1509.8910 -232.1219 -46.3088 -135.3226 -114.8018 0 -1182.8567302 4.053E-9 2.285E-5 13.6834186,-7.2971449,-6.3862737,-0.3041462,0.3552495,0.0135197 C01 [X(C12H11Cl1N2O2)] 0.4712557 -0.8846623 0.0818009 @ -0.000005626 -0.000037405 0.000000119 -0.000043137 0.000036331 -0.000024786 -0.000001052 -0.000021419 0.000034168 -0.000033552 -0.000011208 -0.000009964 0.000031162 -0.000014346 -0.000010766 -0.000009682 0.000008663 0.000021013 0.000012593 -0.000005964 0.000000307 0.000033319 -0.000056899 0.000054467 0.000023384 0.000019025 -0.000047334 0.000033568 0.000096415 0.000025293 -0.000043855 0.000024517 -0.000048051 -0.000008507 0.000000365 0.000003603 -0.000010502 -0.000002480 -0.000006957 0.000021298 -0.000049719 -0.000048105 0.000006881 0.000000221 0.000005538 0.000000728 -0.000003478 -0.000001052 -0.000004470 0.000001487 0.000000610 -0.000013377 0.000001294 0.000007581 -0.000000922 0.000005385 0.000001059 0.000010479 0.000002819 -0.000002558 -0.000000356 -0.000001485 0.000004225 0.000002835 -0.000002799 -0.000005184 -0.000001298 -0.000007149 0.000011110 0.000009127 0.000013988 0.000014106 -0.000010399 0.000008591 0.000013380 -0.000000667 0.000000809 0.000009106 0.000001236 -0.000002136 -0.000004834 0.000000793 -0.000003424 0.000003906 239.59359999999987 AuxInfo=1/0/N:14,17,15,16,12,13,9,10,7,6,8,11,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:28ClOO1NN2C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s2;s5;s6;s2s4;s6s8;s1;s3s4s10;s7;s7;s10;s12;s13;s15s16;s9;s10;s4;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000216896 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H11ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.59359999999987 0 1 AuxInfo=1/0/N:14,17,15,16,12,13,9,10,7,6,8,11,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:28ClOO1NN2C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s2;s5;s6;s2s4;s6s8;s1;s3s4s10;s7;s7;s10;s12;s13;s15s16;s9;s10;s4;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16586.inp" -scrdir="/scratch/" chk=000216896-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 000216896 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000136 0.000041 0.040858 0.013413 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.199715e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1180.3681123305 200 464 200 65 65 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.59359999999987 AuxInfo=1/0/N:14,17,15,16,12,13,9,10,7,6,8,11,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:28ClOO1NN2C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s2;s5;s6;s2s4;s6s8;s1;s3s4s10;s7;s7;s10;s12;s13;s15s16;s9;s10;s4;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.848985 0.000000 4.071377 4.250287 0.000000 2.979177 2.348028 2.340930 0.000000 6.297805 1.474109 5.060648 3.607562 0.000000 6.565322 2.245189 4.423737 3.626524 1.364967 0.000000 8.013112 3.664817 5.489884 5.051207 2.460403 1.477445 0.000000 4.331368 1.397663 2.871309 1.392601 2.319229 2.239713 3.684031 0.000000 5.531148 2.286392 2.980797 2.561778 2.335682 1.444534 2.622975 1.382653 0.000000 1.920460 4.838220 2.409934 2.506999 6.107502 5.965670 7.289830 3.826300 4.669897 0.000000 2.883996 3.663623 1.265318 1.387292 4.773171 4.481526 5.768453 2.453949 3.145526 1.537560 0.000000 8.606296 4.747936 5.483440 5.643791 3.751749 2.515613 1.420119 4.398489 3.082361 7.591502 6.057295 0.000000 9.006173 4.320367 6.834030 6.116254 2.877609 2.516932 1.422433 4.723695 3.886969 8.482590 6.993249 2.450323 0.000000 2.819249 5.812121 3.027332 3.564792 7.021057 6.798973 8.052079 4.775087 5.480668 1.532647 2.546331 8.243052 9.277135 0.000000 10.016854 6.054728 6.802907 7.054782 4.917326 3.810373 2.457142 5.798812 4.493161 8.972775 7.443348 1.411163 2.826269 9.583619 0.000000 10.359345 5.723473 7.927974 7.435001 4.286157 3.808565 2.455819 6.046212 5.075608 9.734663 8.219403 2.824149 1.408682 10.482592 2.446178 0.000000 10.820124 6.468311 7.920903 7.846338 5.136601 4.318962 2.841519 6.503831 5.326523 9.958596 8.421311 2.448980 2.450034 10.626063 1.413727 1.415917 0.000000 5.819497 3.329777 2.504107 3.003321 3.382634 2.289071 3.050633 2.202437 1.083898 4.620830 3.101751 2.998189 4.446338 5.302806 4.357267 5.452042 5.422265 0.000000 2.424303 5.496933 2.708374 3.206190 6.717615 6.501456 7.771170 4.445773 5.175444 1.101513 2.150942 7.980901 8.996974 2.191987 9.333631 10.212288 10.368772 5.016548 0.000000 2.375590 2.484024 3.234901 1.027976 3.925114 4.262936 5.733501 2.083488 3.418509 2.629103 2.078803 6.477407 6.655581 3.718594 7.880660 8.024922 8.568449 3.989763 3.369740 0.000000 8.100913 4.793249 4.660168 5.212072 4.096513 2.739291 2.186084 4.129487 2.746927 6.902364 5.395304 1.095242 3.446967 7.489685 2.170145 3.919353 3.436875 2.298408 7.236051 6.137874 0.000000 8.818141 3.987468 7.142190 6.064392 2.521566 2.720457 2.175547 4.703046 4.164940 8.528902 7.108036 3.438464 1.094720 9.376183 3.920948 2.180581 3.445755 4.926698 9.091017 6.445729 4.347766 0.000000 2.985487 6.732513 4.015167 4.478354 8.004905 7.845748 9.123256 5.762908 6.534383 2.178275 3.501034 9.324573 10.337070 1.101812 10.666625 11.558447 11.713734 6.365530 2.504742 4.473357 8.560532 10.403665 0.000000 3.018613 5.555304 3.420725 3.538570 6.749751 6.620189 7.880587 4.653463 5.411078 2.188296 2.842556 8.161026 9.034404 1.102872 9.496521 10.253277 10.466490 5.351529 3.109081 3.608369 7.488450 9.077423 1.793256 0.000000 3.806910 6.188075 2.727017 3.964635 7.249055 6.819477 7.943785 4.997208 5.435224 2.156747 2.743137 7.944634 9.245250 1.104610 9.224798 10.362057 10.359226 5.045974 2.549453 4.365114 7.095341 9.471590 1.795750 1.793153 0.000000 10.584383 6.921339 7.097070 7.669312 5.884092 4.687314 3.446960 6.502081 5.140897 9.384500 7.885004 2.173539 3.921711 9.915812 1.095445 3.440601 2.179572 4.790742 9.682329 8.559322 2.492360 5.016379 10.985896 9.886486 9.443969 0.000000 11.156819 6.402652 8.935850 8.284859 4.931044 4.686138 3.446256 6.892642 6.029214 10.650683 9.154583 3.919623 2.171110 11.420260 3.439704 1.095476 2.180652 6.484853 11.149343 8.796182 5.014828 2.509519 12.488411 11.150970 11.349603 4.347441 0.000000 11.906773 7.556760 8.923315 8.931861 6.207730 5.414511 3.937068 7.595354 6.400933 11.010731 9.473466 3.441836 3.442306 11.651840 2.180678 2.182904 1.095549 6.439172 11.401470 9.662509 4.340302 4.351801 12.741227 11.495887 11.343508 2.513096 2.514278 0.000000 C12H11ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.59359999999987 AuxInfo=1/0/N:14,17,15,16,12,13,9,10,7,6,8,11,1,4,5,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2,16.1/rA:28ClOO1NN2C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;s2;s5;s6;s2s4;s6s8;s1;s3s4s10;s7;s7;s10;s12;s13;s15s16;s9;s10;s4;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3035966 0.1517614 0.1377476 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= 8256 NPrTT= 42005 LenC2= 6933 LenP2D= 22463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.24D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1182.55120007357 -1182.15818905904 0.393011014527 -1182.63513114217 -0.476942083122 -1182.83258625287 -0.197455110705 -1182.84173734823 -0.009151095362 -1182.85511666498 -0.013379316751 -1182.85646504558 -0.001348380592 -1182.85664563739 -0.000180591813 -1182.85668201260 -0.000036375209 -1182.85669300425 -0.000010991656 -1182.85669602739 -0.000003023139 -1182.85672703273 -0.000031005335 -1182.85672695293 0.000000079797 -1182.85672712652 -0.000000173592 -1182.85672725480 -0.000000128271 -1182.85672728162 -0.000000026828 -1182.85672728292 -0.000000001298 -1182.85672728296 -0.000000000037 -1182.85672728296 -0.000000000004 -1182.85672728295 0.000000000012 -1182.85672728 20 1.178119683193e+03 -5.138782675444e+03 1.597438152637e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083758. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.01D-14 1.15D-09 XBig12= 4.96D+02 1.31D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.01D-14 1.15D-09 XBig12= 2.12D+02 3.81D+00. 84 vectors produced by pass 2 Test12= 1.01D-14 1.15D-09 XBig12= 1.05D+00 1.27D-01. 84 vectors produced by pass 3 Test12= 1.01D-14 1.15D-09 XBig12= 9.21D-04 2.54D-03. 68 vectors produced by pass 4 Test12= 1.01D-14 1.15D-09 XBig12= 1.70D-07 3.14D-05. 15 vectors produced by pass 5 Test12= 1.01D-14 1.15D-09 XBig12= 2.03D-11 3.55D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.15D-09 XBig12= 2.13D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 421 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.972 -4.737 162.734 -1.477 -5.178 73.787 423.795 -27.100 394.079 -5.805 -24.414 111.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1412.700S 2017-11-21T20:47:37.000+01:00 -100.71572 -18.85539 -18.77658 -14.08157 -14.05450 -10.04522 -10.02354 -9.99995 -9.95870 -9.93266 -9.92443 -9.92156 -9.91741 -9.91563 -9.91521 -9.91383 -9.91218 -9.19449 -7.01970 -7.00736 -7.00628 -1.05077 -0.99151 -0.89994 -0.81826 -0.80136 -0.77873 -0.73180 -0.70703 -0.69084 -0.68348 -0.64117 -0.59464 -0.58155 -0.55840 -0.55105 -0.52635 -0.50275 -0.47314 -0.45716 -0.44453 -0.43708 -0.42710 -0.41980 -0.40444 -0.39932 -0.39126 -0.38286 -0.37986 -0.36906 -0.35866 -0.35002 -0.34773 -0.34162 -0.31634 -0.31049 -0.30401 -0.29487 -0.28531 -0.27875 -0.26462 -0.24298 -0.23548 -0.22801 -0.21613 -0.09035 -0.06961 -0.06134 -0.04499 -0.01318 -0.00257 0.03042 0.05652 0.07561 0.08627 0.09459 0.10698 0.10940 0.12147 0.12651 0.13156 0.13771 0.14365 0.15715 0.15854 0.16092 0.16737 0.17183 0.19003 0.20387 0.20813 0.22092 0.23158 0.23735 0.24143 0.24754 0.26081 0.26794 0.27353 0.28131 0.28750 0.29811 0.30257 0.31222 0.31783 0.32557 0.33786 0.34310 0.35008 0.35277 0.36180 0.37259 0.37685 0.38145 0.38641 0.39225 0.39923 0.40375 0.41027 0.41502 0.42386 0.44011 0.44639 0.46441 0.47248 0.48522 0.49081 0.50662 0.52192 0.55416 0.56467 0.57700 0.57782 0.59380 0.59780 0.60126 0.61994 0.63402 0.65476 0.66402 0.68967 0.69983 0.72017 0.72487 0.73197 0.74368 0.76771 0.76995 0.81134 0.83880 0.85626 0.89111 0.89415 0.91251 0.92063 0.94555 0.95107 0.97192 0.98784 0.99623 1.02317 1.04530 1.05031 1.07852 1.08919 1.10369 1.13347 1.16699 1.18454 1.21045 1.21668 1.25460 1.29616 1.38523 1.40512 1.41706 1.48537 1.65549 1.73548 5.87936 5.90504 5.91298 8.70140 22.27190 22.38290 22.44533 22.50366 22.53907 22.54926 22.59275 22.59907 22.66590 22.68089 22.72570 22.77294 31.45458 31.49325 41.48793 41.51860 217.58294 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O O N N C C C C C C C C C C C C H H H H H H H H H H H -0.074985 -0.227161 -0.231723 -0.387838 -0.069786 0.098060 0.348828 0.314939 -0.435282 -0.448053 0.265973 -0.351923 -0.351991 -0.624554 -0.244801 -0.230527 -0.233668 0.297801 0.300932 0.350720 0.228210 0.270723 0.247543 0.239205 0.256327 0.229878 0.231075 0.232076 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O N N C C C C C C C C C C C C -0.074985 -0.227161 -0.231723 -0.037118 -0.069786 0.098060 0.348828 0.314939 -0.137481 -0.147120 0.265973 -0.123713 -0.081267 0.118522 -0.014923 0.000548 -0.001593 0.00000 4.06671468e-01 9.13441309e-01 1.08277801e-01 2.68971503e+02 -4.73671790e+00 1.62733585e+02 -1.47667383e+00 -5.17787622e+00 7.37865648e+01 -9.3327 -3.8028 -0.0014 0.0008 0.0014 3.4805 17.1314 25.8612 41.7880 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0072 25.8302 41.7802 57.8544 88.2621 110.9001 129.7696 177.2015 223.2016 250.3966 274.7994 305.4613 327.4271 334.1503 366.2418 377.7062 399.6785 453.9954 490.9867 502.3782 615.3857 623.7149 648.0575 667.9358 680.0147 693.5072 697.5966 730.4152 773.0357 782.1501 822.6265 839.5110 856.9111 901.2803 924.1034 934.7714 967.2868 984.5061 988.2658 990.2570 1003.6775 1023.7416 1050.4712 1067.9306 1077.7927 1087.7490 1175.1198 1190.3833 1191.4017 1198.5825 1213.0103 1249.3975 1286.5094 1310.1580 1364.3548 1388.9175 1389.9994 1422.7361 1449.3977 1462.5444 1473.3518 1510.4277 1512.2048 1586.6386 1595.3073 1617.8070 1622.7711 3002.2366 3083.0520 3104.3004 3120.0854 3129.0589 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