Gaussian 09 GINC-KIMIK2125 CBGUSER 000095752 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 237.66379999999987 0 1 AuxInfo=1/0/N:13,12,9,8,10,11,14,15,7,16,5,4,6,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24ClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s6;s4;s5;s7;s7;s8;s9s12;s10;s11;s1s14s15;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20147.inp" -scrdir="/scratch/" chk=000095752.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095752 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 4 6 5 6 5 8 9 7 10 11 12 17 13 18 14 19 15 20 13 21 22 16 23 16 24 1.7208 1.7242 1.7105 1.3872 1.3126 1.3983 1.404 1.4118 1.4437 1.3941 1.3943 1.3972 1.0857 1.3978 1.0864 1.3949 1.0872 1.3948 1.0856 1.3906 1.0868 1.0867 1.3949 1.0871 1.395 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 5 3 3 4 2 2 3 6 6 10 4 4 12 5 5 13 7 7 14 7 7 15 8 8 13 9 9 12 10 10 16 11 11 16 1 1 14 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 6 5 8 8 4 9 9 3 7 7 10 11 11 12 17 17 13 18 18 14 19 19 15 20 20 13 21 21 12 22 22 16 23 23 16 24 24 14 15 15 89.6761 109.5787 109.0802 129.0413 121.8785 115.1685 126.1534 118.6782 116.4966 118.6323 124.8711 119.9503 119.9473 120.1024 118.295 121.2468 120.4582 119.743 120.3252 119.9318 119.9489 121.4068 118.644 119.9477 123.775 116.2562 120.8611 119.4744 119.6645 120.5443 119.6272 119.8286 120.0055 119.2056 120.7888 120.0042 119.2568 120.738 120.0053 120.0034 119.9913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 6 6 5 5 2 2 8 8 2 2 5 5 3 3 4 4 2 2 3 3 6 6 11 11 6 6 10 10 4 4 17 17 5 5 18 18 7 7 19 19 7 7 20 20 8 8 21 21 10 10 23 23 11 11 24 24 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 6 6 5 5 6 6 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 5 8 3 7 4 9 2 7 3 9 3 9 12 17 12 17 13 18 13 18 10 11 10 11 14 19 14 19 15 20 15 20 13 21 13 21 12 22 12 22 16 23 16 23 16 24 16 24 9 22 9 22 1 15 1 15 1 14 1 14 0.0059 -179.9859 -0.0078 -179.966 -0.0021 179.9951 0.007 179.9624 -0.0034 179.9992 179.9891 -0.0083 179.9976 -0.0084 0.0067 -179.9993 -179.9886 0.002 0.0085 179.9991 -159.9936 20.0215 20.052 -159.9329 -179.9737 0.2134 0.0112 -179.8017 179.9783 1.7147 -0.0066 -178.2702 -0.0053 179.9968 -179.9993 0.0028 -0.0073 179.9983 -179.998 0.0076 -0.0097 -179.9676 179.8083 -0.1496 0.0005 -179.6449 178.3912 -1.2543 0.0057 -179.9999 -179.9964 -0.002 179.9732 0.0037 -0.0695 179.9609 -179.9686 0.0009 -0.3285 179.641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 144 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 24 24 24 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= 7260 NPrTT= 36404 LenC2= 6259 LenP2D= 20492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.35D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00368 0.01867 0.01892 0.01959 0.02009 0.02025 0.02051 0.02073 0.02145 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02161 0.02161 0.02165 0.02175 0.02200 0.03101 0.12197 0.15999 0.16000 0.16000 0.16001 0.16007 0.16023 0.16095 0.16307 0.22004 0.22021 0.22683 0.23153 0.24512 0.24600 0.25001 0.25034 0.25417 0.26574 0.29431 0.33110 0.33956 0.35143 0.35148 0.35172 0.35198 0.35232 0.35266 0.35325 0.35438 0.40302 0.40711 0.41291 0.42299 0.42844 0.44397 0.45461 0.45900 0.46483 0.46582 0.46632 0.46684 0.49171 0.51161 0.61778 RFO step: Lambda=-7.59117931D-07. 1 2 3 0.00157432 0.00000119 0.00000000 0.00000082 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 3.43993 3.41467 3.54515 2.65178 2.49476 2.71386 2.66098 2.67614 2.77106 2.69196 2.68528 2.67074 2.06737 2.66015 2.06696 2.65966 2.06710 2.66341 2.07094 2.68704 2.06967 2.06926 2.66533 2.06664 2.66250 2.06613 1.51844 1.97371 1.92766 2.23566 2.11987 2.01210 2.18242 2.08866 1.99286 2.10370 2.18662 2.07412 2.13307 2.07599 2.06022 2.11955 2.10341 2.07612 2.08052 2.12655 2.10725 2.07051 2.10542 2.10880 2.10028 2.07411 2.11252 2.08157 2.08910 2.10898 2.08875 2.08545 2.07475 2.10712 2.10131 2.07364 2.10751 2.10203 2.07990 2.07735 2.12594 0.00025 3.14156 -0.00035 3.14143 -0.00015 -3.14137 0.00035 -3.14144 -0.00012 3.14112 -3.14146 -0.00022 -3.14121 0.00022 0.00008 3.14151 3.14136 -0.00009 0.00016 -3.14129 -3.13090 0.01116 0.01091 -3.13023 -3.14159 0.00019 -0.00044 3.14134 3.14155 0.00105 0.00042 -3.14009 0.00012 -3.14154 -3.14131 0.00022 0.00004 -3.14149 3.14148 -0.00004 0.00016 -3.14125 3.14155 0.00014 -0.00011 -3.14128 3.14041 -0.00076 -0.00018 3.14134 3.14148 -0.00019 -3.14148 0.00017 -0.00007 3.14158 3.14145 -0.00019 -0.00056 3.14098 0.00011 0.00029 -0.00026 0.00014 0.00032 0.00008 -0.00004 0.00000 0.00006 0.00009 0.00010 0.00005 0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00004 0.00003 0.00005 0.00001 0.00001 0.00004 0.00002 0.00004 0.00001 0.00008 -0.00006 -0.00008 0.00006 0.00002 0.00002 -0.00001 -0.00002 0.00004 0.00011 -0.00015 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00000 -0.00005 0.00004 0.00002 -0.00007 0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00061 -0.00017 -0.00119 0.00019 0.00051 0.00040 0.00002 -0.00003 0.00013 0.00004 0.00012 -0.00001 0.00006 0.00000 0.00004 -0.00001 0.00004 -0.00001 0.00007 0.00018 0.00003 0.00005 0.00019 0.00007 0.00015 0.00008 0.00014 -0.00047 -0.00009 0.00016 -0.00007 -0.00003 0.00001 0.00001 0.00044 0.00023 -0.00068 0.00010 0.00000 -0.00010 0.00003 -0.00008 0.00005 -0.00002 -0.00003 0.00005 0.00002 -0.00001 -0.00001 0.00003 -0.00016 0.00013 0.00000 0.00004 -0.00004 0.00004 -0.00001 -0.00003 0.00021 -0.00015 -0.00006 0.00019 -0.00011 -0.00008 0.00019 0.00016 -0.00035 -0.00047 -0.00020 0.00050 0.00008 -0.00001 0.00021 -0.00038 0.00006 0.00039 0.00019 0.00015 -0.00006 -0.00027 -0.00017 0.00002 0.00012 -0.00019 -0.00013 0.00003 0.00009 0.00105 0.00114 0.00058 0.00066 0.00005 -0.00004 -0.00003 -0.00012 -0.00007 -0.00013 0.00001 -0.00005 0.00003 0.00004 -0.00006 -0.00005 0.00002 -0.00001 -0.00004 -0.00008 0.00003 0.00004 0.00012 0.00013 0.00002 0.00005 0.00008 0.00011 -0.00006 -0.00002 -0.00007 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00006 -0.00006 0.00029 0.00065 -0.00050 0.00017 0.00025 -0.00009 -0.00009 0.00001 0.00004 0.00012 0.00011 0.00006 0.00000 0.00005 -0.00001 -0.00009 -0.00002 -0.00010 0.00002 -0.00004 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00021 0.00005 -0.00032 0.00021 0.00011 0.00012 -0.00001 -0.00010 -0.00007 0.00033 -0.00026 0.00007 0.00001 -0.00008 -0.00001 0.00006 -0.00005 0.00007 -0.00017 0.00010 0.00002 -0.00024 0.00022 0.00007 -0.00024 0.00017 -0.00004 0.00008 -0.00004 -0.00002 0.00015 -0.00012 -0.00004 0.00013 -0.00010 -0.00008 0.00014 -0.00006 -0.00006 -0.00005 0.00011 0.00015 -0.00002 0.00008 -0.00004 0.00041 0.00010 -0.00028 -0.00017 -0.00034 -0.00005 -0.00019 0.00010 0.00014 0.00008 -0.00004 -0.00010 0.00029 0.00017 -0.00004 -0.00016 -0.00319 -0.00340 -0.00332 -0.00352 -0.00007 -0.00008 0.00013 0.00011 0.00009 -0.00012 -0.00011 -0.00032 -0.00008 0.00001 -0.00002 0.00006 -0.00008 -0.00004 0.00004 0.00008 -0.00007 -0.00004 -0.00005 -0.00002 0.00003 -0.00004 0.00024 0.00017 0.00014 0.00011 0.00006 0.00002 0.00005 -0.00002 0.00002 -0.00005 -0.00003 0.00004 0.00004 0.00011 -0.00032 0.00048 -0.00169 0.00036 0.00075 0.00031 -0.00007 -0.00003 0.00018 0.00016 0.00023 0.00005 0.00006 0.00005 0.00003 -0.00010 0.00002 -0.00011 0.00009 0.00014 0.00003 0.00005 0.00016 0.00008 0.00015 0.00008 0.00035 -0.00041 -0.00041 0.00037 0.00004 0.00009 0.00000 -0.00009 0.00038 0.00056 -0.00094 0.00017 0.00001 -0.00018 0.00002 -0.00002 0.00000 0.00005 -0.00020 0.00015 0.00004 -0.00025 0.00021 0.00009 -0.00039 0.00030 -0.00004 0.00012 -0.00008 0.00002 0.00014 -0.00016 0.00017 -0.00002 -0.00016 0.00011 0.00002 -0.00014 0.00013 0.00011 -0.00024 -0.00032 -0.00022 0.00058 0.00004 0.00041 0.00031 -0.00067 -0.00010 0.00005 0.00014 -0.00004 0.00005 -0.00013 -0.00009 -0.00002 0.00002 0.00009 0.00004 -0.00001 -0.00007 -0.00214 -0.00226 -0.00274 -0.00286 -0.00002 -0.00012 0.00010 -0.00001 0.00002 -0.00025 -0.00010 -0.00037 -0.00005 0.00005 -0.00009 0.00001 -0.00005 -0.00005 0.00000 0.00000 -0.00004 0.00000 0.00006 0.00011 0.00005 0.00001 0.00031 0.00028 0.00009 0.00009 -0.00001 -0.00001 0.00005 -0.00002 0.00001 -0.00006 -0.00006 0.00001 -0.00002 0.00005 3.43962 3.41515 3.54346 2.65214 2.49551 2.71417 2.66091 2.67611 2.77124 2.69212 2.68551 2.67080 2.06744 2.66019 2.06699 2.65956 2.06711 2.66330 2.07103 2.68717 2.06970 2.06931 2.66548 2.06672 2.66265 2.06620 1.51879 1.97330 1.92725 2.23602 2.11991 2.01219 2.18242 2.08857 1.99324 2.10426 2.18568 2.07430 2.13307 2.07582 2.06025 2.11953 2.10341 2.07616 2.08031 2.12671 2.10729 2.07027 2.10563 2.10889 2.09988 2.07441 2.11248 2.08169 2.08902 2.10901 2.08889 2.08529 2.07492 2.10711 2.10116 2.07375 2.10753 2.10190 2.08002 2.07746 2.12570 -0.00008 3.14134 0.00023 3.14147 0.00026 -3.14106 -0.00032 -3.14154 -0.00007 3.14126 -3.14151 -0.00017 -3.14134 0.00012 0.00006 3.14153 3.14146 -0.00005 0.00015 -3.14136 -3.13303 0.00890 0.00817 -3.13309 3.14157 0.00007 -0.00034 3.14133 3.14157 0.00080 0.00032 -3.14046 0.00007 -3.14149 -3.14140 0.00023 -0.00002 -3.14154 3.14149 -0.00004 0.00012 -3.14125 -3.14157 0.00025 -0.00006 -3.14127 3.14073 -0.00048 -0.00009 3.14143 3.14146 -0.00020 -3.14142 0.00015 -0.00006 3.14152 3.14140 -0.00018 -0.00058 3.14103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000323 0.000057 0.006058 0.001574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.115909e-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 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 4 6 5 6 5 8 9 7 10 11 12 17 13 18 14 19 15 20 13 21 22 16 23 16 24 1.8203 1.807 1.876 1.4033 1.3202 1.4361 1.4081 1.4162 1.4664 1.4245 1.421 1.4133 1.094 1.4077 1.0938 1.4074 1.0939 1.4094 1.0959 1.4219 1.0952 1.095 1.4104 1.0936 1.4089 1.0933 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 2 2 5 3 3 4 2 2 3 6 6 10 4 4 12 5 5 13 7 7 14 7 7 15 8 8 13 9 9 12 10 10 16 11 11 16 1 1 14 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 6 5 8 8 4 9 9 3 7 7 10 11 11 12 17 17 13 18 18 14 19 19 15 20 20 13 21 21 12 22 22 16 23 23 16 24 24 14 15 15 87.0003 113.0854 110.4466 128.0937 121.4596 115.2851 125.0437 119.6712 114.1826 120.5332 125.2842 118.8386 122.2157 118.9457 118.042 121.4412 120.5168 118.9528 119.2047 121.8425 120.7365 118.6317 120.6318 120.8253 120.3369 118.8378 121.0384 119.265 119.6966 120.8359 119.6767 119.4873 118.8744 120.7291 120.3964 118.8109 120.7514 120.4376 119.1693 119.0236 121.8071 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 4 4 6 6 5 5 2 2 8 8 2 2 5 5 3 3 4 4 2 2 3 3 6 6 11 11 6 6 10 10 4 4 17 17 5 5 18 18 7 7 19 19 7 7 20 20 8 8 21 21 10 10 23 23 11 11 24 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 6 6 5 5 6 6 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 5 8 3 7 4 9 2 7 3 9 3 9 12 17 12 17 13 18 13 18 10 11 10 11 14 19 14 19 15 20 15 20 13 21 13 21 12 22 12 22 16 23 16 23 16 24 16 24 9 22 9 22 1 15 1 15 1 14 1 0.0141 179.9983 -0.0201 179.9907 -0.0086 -179.9873 0.02 -179.9913 -0.0071 179.9728 -179.9925 -0.0126 -179.9781 0.0124 0.0045 179.9951 179.9869 -0.005 0.0091 -179.9828 -179.3871 0.6392 0.6249 -179.3488 180.0 0.011 -0.0254 179.9855 179.9976 0.06 0.0239 -179.9137 0.0068 -179.9968 -179.9838 0.0126 0.002 -179.9939 179.9937 -0.0022 0.009 -179.9806 -180.0022 0.0082 -0.006 -179.9822 179.9325 -0.0437 -0.0103 179.9856 179.9933 -0.0108 -179.9934 0.0096 -0.0038 179.9992 179.992 -0.0111 -0.0318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.66379999999987 AuxInfo=1/0/N:13,12,9,8,10,11,14,15,7,16,5,4,6,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24ClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s6;s4;s5;s7;s7;s8;s9s12;s10;s11;s1s14s15;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.937179 0.000000 6.789286 2.579110 0.000000 8.308165 1.724247 2.351424 0.000000 8.072823 2.550370 1.387184 1.398259 0.000000 5.953004 1.710463 1.312571 2.421852 2.206220 0.000000 4.509270 2.716009 2.444193 3.830498 3.603091 1.443733 0.000000 9.657110 2.827388 3.666440 1.404039 2.449505 3.820974 5.212104 0.000000 9.282814 3.897798 2.495655 2.417242 1.411822 3.567024 4.901682 2.817660 0.000000 4.000057 3.984804 2.920257 4.835352 4.269618 2.457120 1.394070 6.235406 5.367865 0.000000 4.000009 3.010511 3.662861 4.511502 4.632098 2.457261 1.394278 5.784871 6.002865 2.416025 0.000000 10.662307 4.066899 4.187471 2.404826 2.805097 4.714620 6.156113 1.397184 2.421434 7.005920 6.907847 0.000000 10.499347 4.484832 3.740895 2.776346 2.430094 4.617967 6.031465 2.424674 1.397843 6.644358 7.001477 1.390570 0.000000 2.703279 5.106956 4.305391 6.147498 5.654312 3.735326 2.414717 7.544755 6.755404 1.394923 2.789751 8.374045 8.036946 0.000000 2.703338 4.389171 4.839878 5.896083 5.932709 3.735352 2.414795 7.176804 7.270130 2.789778 1.394822 8.292082 8.334525 2.416001 0.000000 1.720828 5.270229 5.097613 6.594300 6.360523 4.232176 2.788443 7.952246 7.593244 2.416116 2.416100 8.942282 8.789350 1.394890 1.394991 0.000000 10.016909 3.080821 4.526558 2.175194 3.434555 4.427257 5.715802 1.085684 3.903332 6.860005 6.064604 2.160717 3.408076 8.098741 7.436939 8.349593 0.000000 9.376907 4.720641 2.784676 3.407169 2.173066 4.041298 5.214014 3.903960 1.086359 5.414479 6.435682 3.402953 2.156286 6.760470 7.602916 7.742686 4.989611 0.000000 4.843822 4.355443 2.659826 4.837872 4.004659 2.700812 2.169151 6.204029 4.888312 1.087241 3.410277 6.780438 6.229067 2.140545 3.876797 3.392054 6.957471 4.757626 0.000000 4.815885 2.651941 4.014899 4.287723 4.712871 2.740971 2.192168 5.412276 6.109092 3.423222 1.085630 6.642964 6.937132 3.873474 2.112793 3.373038 5.522697 6.693295 4.343746 0.000000 11.694035 4.968497 5.273878 3.392563 3.891841 5.761859 7.197368 2.151132 3.402661 8.079506 7.884128 1.086755 2.147225 9.442144 9.275425 9.976662 2.482271 4.294353 7.861494 7.542865 0.000000 11.427906 5.569742 4.638851 3.863003 3.414140 5.620143 7.006335 3.405752 2.153282 7.516507 8.028250 2.148896 1.086660 8.905595 9.341468 9.731088 4.300502 2.477100 7.003699 7.998105 2.468939 0.000000 2.866397 6.070502 4.963573 6.976727 6.335939 4.601797 3.394564 8.374088 7.308317 2.146476 3.876749 9.103648 8.641071 1.087072 3.406430 2.163286 8.993716 7.169264 2.446548 4.960520 10.181966 9.437967 0.000000 2.865584 4.969482 5.776330 6.578883 6.775655 4.602450 3.395107 7.776386 8.142768 3.876871 2.147017 8.969569 9.130986 3.406165 1.087169 2.162923 7.909089 8.544047 4.963941 2.406640 9.905568 10.162783 4.313343 0.000000 1.9026432 0.1747068 0.1607445 -9.94441 -9.94292 -9.93284 -9.92394 -9.92347 -9.92216 -9.92202 -9.91957 -9.91409 -9.91327 -9.91145 -9.19570 -7.73281 -7.02098 -7.00770 -7.00693 -5.75409 -5.74921 -5.74393 -0.92245 -0.84030 -0.79870 -0.78685 -0.76423 -0.71401 -0.70390 -0.68275 -0.66695 -0.59159 -0.58146 -0.55596 -0.54949 -0.52996 -0.48075 -0.46236 -0.45110 -0.44077 -0.42824 -0.41592 -0.40478 -0.39848 -0.39379 -0.39073 -0.37017 -0.36260 -0.34026 -0.33576 -0.33415 -0.32721 -0.31051 -0.30135 -0.28293 -0.27834 -0.24935 -0.24875 -0.23381 -0.21905 -0.21019 -0.09008 -0.05534 -0.04478 -0.02967 0.00403 0.00560 0.02035 0.07511 0.09662 0.10236 0.10645 0.11299 0.12926 0.13814 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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 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 -100.71457 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74381 1.22405 0.97436 1.00989 1.08836 0.92285 1.78309 1.80365 1.80223 0.22823 0.22684 0.22754 0.68091 0.93960 0.91494 0.51877 0.94882 0.95826 0.74102 1.22737 0.97754 1.00628 1.08694 0.82684 1.79241 1.80010 1.80652 0.21076 0.20935 0.20898 0.63621 0.73661 0.81149 0.27211 0.47894 0.81504 1.15972 0.83027 0.88460 0.75142 0.94479 1.11161 0.88428 -0.05089 0.21408 0.26662 1.17426 0.81381 0.74824 0.62624 0.90928 0.91014 0.84213 0.01204 0.05473 0.28110 1.17431 0.81390 0.76933 0.29805 0.88693 0.91116 0.82488 -0.04384 -0.10672 0.19678 1.17432 0.81376 0.76475 0.61770 0.95871 0.85505 0.82078 -0.06203 0.20536 0.27702 1.17426 0.81379 0.75700 0.39216 0.90837 0.93512 0.80820 -0.19337 -0.28252 0.15995 1.17433 0.81409 0.74998 0.53403 0.90144 0.94957 0.78179 -0.01501 0.17175 0.22163 1.17436 0.81405 0.75395 0.54208 0.91518 0.94774 0.76145 0.00953 0.20176 0.22952 1.17435 0.81396 0.75597 0.54442 0.93136 0.94064 0.75803 0.08980 0.16048 0.21015 1.17433 0.81397 0.75220 0.54603 0.93077 0.93534 0.77424 0.05084 0.13385 0.22893 1.17437 0.81413 0.75658 0.51188 0.94019 0.92197 0.76520 0.13033 -0.01610 0.23655 1.17437 0.81413 0.75644 0.50314 0.93633 0.92665 0.76622 0.08138 0.01404 0.24251 1.17435 0.81403 0.75209 0.51335 0.93048 0.92530 0.77880 0.00160 0.09256 0.22171 1.17434 0.81403 0.75186 0.51116 0.93107 0.92273 0.78114 0.02258 0.08431 0.21995 1.17437 0.81396 0.75532 0.60239 0.79912 0.96466 0.83652 -0.06215 0.05000 0.23961 0.51826 0.23286 0.51654 0.22203 0.51381 0.20687 0.51807 0.23440 0.51903 0.24382 0.51897 0.24265 0.51561 0.22652 0.51588 0.22785 1.8019 1.1078 0.1690 2.1219 -98.8813 -96.7882 -110.5890 0.4871 0.1592 -1.6819 3.2049 5.2980 -8.5028 0.4871 0.1592 -1.6819 220.9419 -30.3229 -3.9817 31.1029 -8.6064 -1.7679 26.4504 -10.3467 -1.1117 10.4676 -7202.3250 -746.7090 -146.0508 -46.0903 -4.1357 -35.2922 -10.8026 -5.0770 -3.8766 -1218.4360 -1331.7533 -168.1348 -3.3160 -1.5330 -11.7459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.66379999999987 AuxInfo=1/0/N:13,12,9,8,10,11,14,15,7,16,5,4,6,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24ClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s6;s4;s5;s7;s7;s8;s9s12;s10;s11;s1s14s15;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.268149 0.000000 6.928586 2.700255 0.000000 8.593596 1.806963 2.398555 0.000000 8.260961 2.672186 1.403263 1.436111 0.000000 6.102848 1.876012 1.320170 2.535694 2.272614 0.000000 4.636929 2.909444 2.475797 3.973990 3.684292 1.466381 0.000000 9.968938 2.896123 3.711566 1.408130 2.481137 3.941305 5.368047 0.000000 9.413850 4.026318 2.501353 2.466049 1.416151 3.620825 4.956717 2.872187 0.000000 4.102143 4.225107 2.921055 4.975749 4.312982 2.488909 1.424522 6.381654 5.350371 0.000000 4.101097 3.203860 3.757236 4.719585 4.788153 2.528077 1.420990 6.021240 6.148849 2.451092 0.000000 10.923008 4.157554 4.220732 2.418969 2.822139 4.820179 6.286377 1.413296 2.460777 7.099532 7.131032 0.000000 10.675902 4.600243 3.754575 2.808550 2.432516 4.694334 6.116806 2.468115 1.407689 6.664227 7.184531 1.421918 0.000000 2.793858 5.370207 4.328175 6.315862 5.717401 3.788180 2.461607 7.723891 6.748996 1.407430 2.831779 8.492678 8.070675 0.000000 2.790588 4.607850 4.935919 6.117052 6.087551 3.816074 2.461339 7.429359 7.403011 2.832879 1.409417 8.521144 8.509431 2.463568 0.000000 1.820335 5.503499 5.141541 6.777353 6.453828 4.282561 2.816595 8.158054 7.638251 2.426382 2.426011 9.102738 8.876264 1.410430 1.408935 0.000000 10.393264 3.131958 4.586115 2.187877 3.478828 4.568481 5.905803 1.094007 3.966155 7.056024 6.334863 2.182774 3.459731 8.337608 7.735662 8.613091 0.000000 9.406588 4.838528 2.762428 3.454105 2.171044 4.047899 5.205040 3.965840 1.093787 5.305094 6.519197 3.462156 2.191488 6.651787 7.661666 7.697227 5.059837 0.000000 4.972307 4.547020 2.571506 4.895807 3.951611 2.675716 2.172357 6.259623 4.758512 1.093861 3.436045 6.771950 6.137696 2.178585 3.926608 3.425913 7.065364 4.527841 0.000000 4.953324 2.729785 4.090843 4.458835 4.856153 2.771968 2.189357 5.625721 6.267661 3.450109 1.095894 6.863369 7.133248 3.927613 2.162737 3.415346 5.762060 6.804572 4.347573 0.000000 11.979641 5.058625 5.315784 3.412916 3.917289 5.880232 7.343754 2.170315 3.446853 8.188997 8.128524 1.095221 2.182744 9.578946 9.529027 10.159632 2.504254 4.362936 7.866393 7.787279 0.000000 11.582195 5.694276 4.660430 3.903423 3.426900 5.699140 7.088300 3.452165 2.169554 7.518551 8.212259 2.180298 1.095005 8.914721 9.511882 9.801797 4.353835 2.526997 6.890496 8.204342 2.503495 0.000000 2.923309 6.353883 4.990398 7.148354 6.393312 4.667090 3.456047 8.551449 7.279379 2.179415 3.925342 9.209088 8.650571 1.093618 3.450627 2.178585 9.235108 7.027019 2.523589 5.021131 10.303422 9.413923 0.000000 2.919074 5.189783 5.901703 6.835223 6.969343 4.706048 3.454957 8.076522 8.325123 3.926174 2.181220 9.254169 9.362186 3.450894 1.093348 2.177452 8.257727 8.653017 5.019939 2.497129 10.220159 10.393249 4.348182 0.000000 1.7368705 0.1672743 0.1525804 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= 181 181 181 181 181 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7260 NPrTT= 36404 LenC2= 6223 LenP2D= 20249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.42D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 179 180 180 180 180 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1411.82006127101 -1411.78758543496 0.032475836054 -1412.02181622177 -0.234230786813 -1412.05544537566 -0.033629153886 -1412.12793879621 -0.072493420549 -1412.13075770239 -0.002818906184 -1412.13137577286 -0.000618070465 -1412.13140744941 -0.000031676559 -1412.13141018525 -0.000002735839 -1412.13138913578 0.000021049471 -1412.13138878316 0.000000352619 -1412.13138920540 -0.000000422242 -1412.13138943587 -0.000000230468 -1412.13138945616 -0.000000020292 -1412.13138945737 -0.000000001209 -1412.13138945745 -0.000000000075 -1412.13138945747 -0.000000000023 -1412.13138945744 0.000000000028 -1412.13138946 18 1.408268501918e+03 -5.632304249225e+03 1.659002880716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378966. IVT= 131878 IEndB= 131878 NGot= 4160749568 MDV= 3988965035 LenX= 3988965035 LenY= 3988927730 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.08908856e-01 4.35830358e-01 6.64966196e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.045037886 -0.000989272 -0.000183623 -0.001908923 0.076144989 0.010567469 0.001341873 -0.021706640 -0.001021209 0.032106409 0.011018710 0.000696852 0.014751477 -0.028103121 -0.003286298 -0.027648743 -0.032013641 -0.004891619 0.013412396 0.000134533 -0.000760873 -0.003773102 0.006322034 0.000793144 -0.000190399 -0.008519956 -0.001138488 -0.007836273 -0.014268860 0.002249776 -0.015059764 0.010884169 -0.002863720 0.008596958 0.018602756 0.002533866 -0.002522374 -0.019448950 -0.002621823 -0.001197787 -0.012459030 0.002565270 -0.003936771 0.011419596 -0.002219143 0.027345157 0.001068025 0.000157672 0.000641669 0.005898934 0.000780312 -0.003489816 -0.004895246 -0.000708388 0.006010569 -0.001241690 -0.000063660 0.007676905 0.003280617 -0.000486593 0.005103569 0.003039660 0.000423841 0.004155339 -0.003831933 -0.000504400 -0.004210577 -0.003521414 0.000868151 -0.004329907 0.003185729 -0.000886516 0.076144989 0.014683206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1412.15577989379 -1412.15581873155 -0.000038837757 -1412.15581570520 0.000003026345 -1412.15581952144 -0.000003816235 -1412.15581958324 -0.000000061801 -1412.15581962213 -0.000000038896 -1412.15581962438 -0.000000002251 -1412.15581962446 -0.000000000077 -1412.15581962446 0.000000000002 -1412.15581962445 0.000000000007 -1412.15581962 10 1.406988249703e+03 -5.573841467266e+03 1.630576197859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378966. IVT= 131878 IEndB= 131878 NGot= 4160749568 MDV= 3988965035 LenX= 3988965035 LenY= 3988927730 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= 18528 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 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 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4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 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 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22402 0.97464 1.01031 1.08897 0.92833 1.78186 1.80335 1.80229 0.22888 0.22718 0.22787 0.65801 0.93193 0.91169 0.56175 0.96472 0.97633 0.74107 1.22729 0.97879 1.00605 1.08743 0.86604 1.79058 1.79698 1.80729 0.21155 0.21062 0.20957 0.60448 0.68603 0.81077 0.32763 0.53536 0.87410 1.15973 0.83029 0.88340 0.75377 0.94567 1.10550 0.88035 -0.02937 0.21870 0.28375 1.17441 0.81384 0.74486 0.66231 0.88978 0.88021 0.81842 0.03147 0.04156 0.28080 1.17438 0.81396 0.76941 0.32496 0.86651 0.90379 0.81987 -0.03748 -0.16747 0.20698 1.17455 0.81379 0.75992 0.67694 0.92825 0.80264 0.79281 -0.06322 0.20908 0.26722 1.17433 0.81386 0.75349 0.44738 0.89082 0.92829 0.79600 -0.20688 -0.33897 0.20628 1.17436 0.81411 0.75076 0.54610 0.89592 0.94837 0.77531 -0.01352 0.15671 0.22790 1.17438 0.81407 0.75387 0.54938 0.91235 0.94424 0.75785 0.01757 0.18939 0.23280 1.17439 0.81398 0.75623 0.56082 0.92622 0.93879 0.74063 0.08966 0.15403 0.21923 1.17438 0.81400 0.75279 0.56244 0.91896 0.93618 0.75608 0.06499 0.13148 0.23987 1.17442 0.81416 0.75660 0.53037 0.93433 0.90947 0.75505 0.13655 -0.01991 0.24530 1.17441 0.81417 0.75590 0.51914 0.92811 0.91849 0.75917 0.06974 0.02330 0.24974 1.17438 0.81407 0.75247 0.53119 0.91891 0.93089 0.76879 -0.01013 0.09197 0.23139 1.17437 0.81407 0.75257 0.52749 0.92403 0.92380 0.77142 0.03306 0.06454 0.22862 1.17452 0.81397 0.75372 0.63685 0.75262 0.95603 0.81761 -0.04205 -0.00148 0.24928 0.51383 0.23873 0.51227 0.22769 0.51016 0.20817 0.51372 0.24570 0.51488 0.25292 0.51500 0.25154 0.51099 0.22963 0.51110 0.23057 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 Cl S N C C C C C C C C C C C C C H H H H H H H H -0.045939 0.228373 -0.031786 -0.337653 0.325075 -0.361963 0.535399 -0.276030 -0.345897 -0.373992 -0.351178 -0.236337 -0.212189 -0.203938 -0.213979 -0.111065 0.247441 0.260036 0.281671 0.240581 0.232208 0.233455 0.259381 0.258327 0.00000 8.62391154e-01 2.54096552e-01 -7.28857731e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1920 0.6458 -0.0185 2.2852 -100.1319 -95.9274 -112.3796 -0.6448 0.0415 -0.7037 2.6811 6.8856 -9.5666 -0.6448 0.0415 -0.7037 249.3936 -39.1249 4.2971 30.8647 -4.9555 1.3321 27.9729 -12.9225 1.3095 0.2913 -7617.4698 -825.9260 -128.1205 -109.3298 -5.0401 -84.5850 10.0356 -6.3757 16.8564 -1269.5125 -1404.7923 -186.8916 -5.5293 -1.4664 -27.6090 0 -1412.1558196 4.889E-9 1.228E-4 1.9933001,5.1192417,-7.1125418,-0.4794048,0.0308756,-0.5232058 C01 [X(C13H8Cl1N1S1)] 0.8623912 0.2540966 -0.0072886 @ -0.000109212 -0.000002781 0.000002036 -0.000368542 -0.000156409 0.000029248 -0.000008069 -0.000383359 0.000088124 0.000387502 -0.000002147 -0.000018619 0.000042810 -0.000019897 -0.000005072 0.000025506 0.000674112 -0.000099275 0.000118883 -0.000100801 -0.000000829 -0.000083451 -0.000021295 -0.000004098 0.000020385 0.000011916 -0.000002259 -0.000147974 -0.000091589 0.000000870 -0.000199036 0.000053974 0.000009136 0.000043822 0.000030106 -0.000004964 -0.000021262 -0.000049316 0.000002753 0.000076561 -0.000008159 -0.000003163 0.000069925 0.000037148 -0.000000249 0.000078879 0.000004235 -0.000001218 0.000007878 0.000013539 -0.000000044 -0.000033294 -0.000005169 0.000000985 0.000038976 0.000022043 -0.000005370 0.000066961 0.000001271 0.000008422 0.000014646 -0.000011521 0.000002447 0.000025068 0.000006051 0.000002738 -0.000025047 -0.000005889 0.000003273 -0.000021916 0.000003937 -0.000004870 237.66379999999987 AuxInfo=1/0/N:13,12,9,8,10,11,14,15,7,16,5,4,6,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24ClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s6;s4;s5;s7;s7;s8;s9s12;s10;s11;s1s14s15;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000095752 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H8ClNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.66379999999987 0 1 AuxInfo=1/0/N:13,12,9,8,10,11,14,15,7,16,5,4,6,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24ClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s6;s4;s5;s7;s7;s8;s9s12;s10;s11;s1s14s15;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-998.inp" -scrdir="/scratch/" chk=000095752-Freq.chk nprocshared=8 mem=31GB #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 000095752 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000691 0.000126 0.026647 0.009388 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.635846e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1124.1212079037 192 440 192 63 63 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 24 24 24 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 0 237.66379999999987 AuxInfo=1/0/N:13,12,9,8,10,11,14,15,7,16,5,4,6,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24ClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s6;s4;s5;s7;s7;s8;s9s12;s10;s11;s1s14s15;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.268149 0.000000 6.928586 2.700254 0.000000 8.593596 1.806963 2.398556 0.000000 8.260961 2.672186 1.403263 1.436111 0.000000 6.102848 1.876011 1.320171 2.535695 2.272614 0.000000 4.636929 2.909443 2.475797 3.973990 3.684292 1.466381 0.000000 9.968938 2.896124 3.711567 1.408131 2.481138 3.941306 5.368048 0.000000 9.413850 4.026318 2.501354 2.466049 1.416151 3.620825 4.956718 2.872187 0.000000 4.102143 4.225106 2.921054 4.975749 4.312981 2.488908 1.424522 6.381654 5.350371 0.000000 4.101097 3.203860 3.757236 4.719585 4.788153 2.528077 1.420990 6.021241 6.148849 2.451092 0.000000 10.923007 4.157554 4.220732 2.418968 2.822140 4.820179 6.286376 1.413296 2.460777 7.099532 7.131032 0.000000 10.675902 4.600243 3.754575 2.808550 2.432516 4.694335 6.116806 2.468116 1.407689 6.664227 7.184532 1.421918 0.000000 2.793858 5.370206 4.328175 6.315862 5.717400 3.788179 2.461607 7.723891 6.748996 1.407429 2.831779 8.492678 8.070675 0.000000 2.790588 4.607849 4.935919 6.117052 6.087550 3.816073 2.461339 7.429359 7.403010 2.832878 1.409416 8.521143 8.509430 2.463568 0.000000 1.820335 5.503499 5.141541 6.777354 6.453828 4.282561 2.816595 8.158055 7.638251 2.426382 2.426011 9.102739 8.876265 1.410430 1.408935 0.000000 10.393264 3.131958 4.586115 2.187877 3.478829 4.568482 5.905803 1.094007 3.966155 7.056024 6.334863 2.182774 3.459732 8.337607 7.735662 8.613091 0.000000 9.406589 4.838528 2.762428 3.454106 2.171044 4.047899 5.205040 3.965841 1.093787 5.305094 6.519198 3.462156 2.191488 6.651787 7.661666 7.697228 5.059837 0.000000 4.972307 4.547020 2.571506 4.895807 3.951611 2.675716 2.172357 6.259624 4.758513 1.093862 3.436046 6.771950 6.137696 2.178585 3.926608 3.425914 7.065365 4.527842 0.000000 4.953324 2.729785 4.090843 4.458836 4.856153 2.771968 2.189356 5.625722 6.267661 3.450108 1.095894 6.863369 7.133248 3.927612 2.162736 3.415346 5.762060 6.804573 4.347573 0.000000 11.979642 5.058626 5.315785 3.412916 3.917290 5.880233 7.343755 2.170314 3.446854 8.188997 8.128524 1.095222 2.182745 9.578946 9.529027 10.159632 2.504254 4.362936 7.866393 7.787279 0.000000 11.582195 5.694276 4.660430 3.903422 3.426901 5.699141 7.088301 3.452165 2.169554 7.518551 8.212259 2.180299 1.095005 8.914721 9.511882 9.801798 4.353836 2.526997 6.890496 8.204342 2.503495 0.000000 2.923309 6.353882 4.990398 7.148355 6.393312 4.667090 3.456048 8.551450 7.279379 2.179415 3.925342 9.209087 8.650571 1.093618 3.450627 2.178586 9.235108 7.027020 2.523589 5.021131 10.303423 9.413923 0.000000 2.919074 5.189783 5.901703 6.835223 6.969343 4.706048 3.454957 8.076523 8.325123 3.926174 2.181220 9.254169 9.362187 3.450894 1.093349 2.177452 8.257727 8.653018 5.019939 2.497129 10.220160 10.393249 4.348183 0.000000 C13H8ClNS 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 0 237.66379999999987 AuxInfo=1/0/N:13,12,9,8,10,11,14,15,7,16,5,4,6,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24ClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s6;s4;s5;s7;s7;s8;s9s12;s10;s11;s1s14s15;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7368708 0.1672743 0.1525804 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= 7260 NPrTT= 36404 LenC2= 6223 LenP2D= 20249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.42D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 179 179 179 180 180 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1411.87293479956 -1411.76204867916 0.110886120395 -1412.02826047778 -0.266211798616 -1412.06317781923 -0.034917341452 -1412.15140486073 -0.088227041498 -1412.15453755701 -0.003132696284 -1412.15571372906 -0.001176172052 -1412.15576736188 -0.000053632818 -1412.15578638865 -0.000019026770 -1412.15582838852 -0.000041999873 -1412.15582777828 0.000000610247 -1412.15582851098 -0.000000732702 -1412.15582864862 -0.000000137643 -1412.15582872805 -0.000000079424 -1412.15582872951 -0.000000001461 -1412.15582872972 -0.000000000212 -1412.15582872976 -0.000000000035 -1412.15582872975 0.000000000004 -1412.15582873 18 1.406988233696e+03 -5.573841523238e+03 1.630576252908e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175379278. IVT= 132190 IEndB= 132190 NGot= 4160749568 MDV= 3988964723 LenX= 3988964723 LenY= 3988927418 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= 18528 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749132 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254486. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.08D-14 1.33D-09 XBig12= 1.07D+03 2.76D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.08D-14 1.33D-09 XBig12= 1.61D+02 3.26D+00. 72 vectors produced by pass 2 Test12= 1.08D-14 1.33D-09 XBig12= 1.21D+00 1.59D-01. 72 vectors produced by pass 3 Test12= 1.08D-14 1.33D-09 XBig12= 1.31D-03 5.26D-03. 67 vectors produced by pass 4 Test12= 1.08D-14 1.33D-09 XBig12= 4.09D-07 6.08D-05. 18 vectors produced by pass 5 Test12= 1.08D-14 1.33D-09 XBig12= 6.39D-11 7.16D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.33D-09 XBig12= 1.11D-14 9.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 375 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.857 6.884 163.711 0.015 -0.047 61.909 664.677 26.455 404.948 0.052 0.000 91.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT864.100S 2017-06-20T16:01:23.000+02:00 -100.71163 -88.12457 -14.01891 -9.98537 -9.98030 -9.95456 -9.95372 -9.94531 -9.93420 -9.93335 -9.93188 -9.92865 -9.92752 -9.92240 -9.92074 -9.91933 -9.19065 -7.72586 -7.01638 -7.00278 -7.00225 -5.74762 -5.74369 -5.73702 -0.90110 -0.82215 -0.78956 -0.77486 -0.73908 -0.70895 -0.70328 -0.68230 -0.66121 -0.59177 -0.57800 -0.55410 -0.54928 -0.52426 -0.47846 -0.45462 -0.44808 -0.43718 -0.42282 -0.41601 -0.40221 -0.39835 -0.39237 -0.38296 -0.36357 -0.36288 -0.34222 -0.33735 -0.32982 -0.32676 -0.31016 -0.29531 -0.27819 -0.27664 -0.25149 -0.24962 -0.23949 -0.22008 -0.21109 -0.10142 -0.06106 -0.04913 -0.03862 -0.02952 -0.01929 -0.00119 0.03042 0.08724 0.09546 0.09680 0.10534 0.12334 0.13238 0.13406 0.13938 0.14250 0.14848 0.16502 0.17769 0.19521 0.20552 0.20984 0.22736 0.24251 0.24953 0.25076 0.26315 0.26511 0.28713 0.29377 0.30387 0.31406 0.31762 0.32388 0.32450 0.33586 0.33901 0.34317 0.34680 0.35051 0.36387 0.36984 0.37082 0.37097 0.37362 0.38841 0.39483 0.39998 0.40347 0.40474 0.40804 0.41785 0.42193 0.44580 0.45348 0.46249 0.48465 0.49243 0.50406 0.50919 0.51397 0.56672 0.57439 0.59107 0.59459 0.59597 0.60165 0.61658 0.62162 0.62703 0.64815 0.65296 0.67894 0.68158 0.68791 0.70657 0.72828 0.75129 0.78773 0.82371 0.85822 0.88636 0.90440 0.92445 0.93987 0.96043 0.96721 0.98391 0.98557 1.00856 1.02602 1.04363 1.09408 1.11993 1.13149 1.16578 1.19277 1.19690 1.23936 1.26928 1.35171 1.43995 1.44982 1.48860 5.08652 5.13003 5.25714 5.86636 5.89848 5.90102 7.50708 8.80134 22.25141 22.34947 22.47850 22.52532 22.55097 22.55626 22.57263 22.63161 22.65151 22.67604 22.68354 22.75903 22.75975 31.54937 191.78331 217.70287 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 Cl S N C C C C C C C C C C C C C H H H H H H H H -0.045913 0.228372 -0.031809 -0.337709 0.325098 -0.361958 0.535286 -0.275990 -0.345881 -0.373931 -0.351149 -0.236345 -0.212202 -0.203941 -0.213968 -0.111065 0.247440 0.260042 0.281670 0.240578 0.232211 0.233464 0.259379 0.258320 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 Cl S N C C C C C C C C C C C C C -0.045913 0.228372 -0.031809 -0.337709 0.325098 -0.361958 0.535286 -0.028550 -0.085839 -0.092261 -0.110571 -0.004134 0.021263 0.055438 0.044352 -0.111065 0.00000 8.69474341e-01 -2.28346357e-01 -5.73811482e-04 3.59857287e+02 6.88389978e+00 1.63710590e+02 1.47455337e-02 -4.73748645e-02 6.19092452e+01 -6.4418 -1.7495 -0.0029 -0.0015 0.0012 3.8377 37.3143 44.1398 78.8845 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 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 37.2227 44.1147 78.8831 112.0377 187.5708 216.6106 234.4921 236.8261 327.4120 335.9901 395.0867 404.2867 434.4975 437.3992 480.1349 487.8654 550.1092 577.6577 612.1720 612.5450 648.3093 681.7059 697.7981 717.8841 733.8040 768.0085 823.1220 842.3443 845.1029 865.0490 903.5395 948.9465 954.3422 983.8961 986.8011 998.9510 1015.5243 1042.6227 1073.2493 1112.3568 1118.3597 1170.0158 1186.2673 1196.4499 1254.1778 1291.4813 1297.9755 1365.5632 1376.1084 1401.6089 1431.0580 1445.0654 1466.0874 1527.5396 1564.8038 1574.6769 1595.8562 1609.7000 3137.8980 3138.2399 3151.9252 3160.4051 3166.0804 3175.2454 3176.5733 3179.5813 4.4283 7.9604 7.9616 7.3233 5.8324 12.2779 8.3660 6.5150 5.2203 6.0288 8.8977 2.8871 3.1199 9.6476 3.7071 9.1099 3.6261 8.0989 5.7382 7.5306 8.5105 7.3503 7.4698 3.5083 2.5575 1.5752 1.3302 6.4948 1.4665 1.3937 7.7986 1.3829 1.3779 1.3589 1.3213 3.9982 2.2386 5.0609 2.7906 1.4036 1.5172 1.1724 1.1608 2.7371 1.8515 2.0563 1.4299 5.1296 4.6568 3.9374 2.9637 2.5867 2.5950 8.5254 6.1849 7.6412 6.2903 7.1519 1.0858 1.0898 1.0904 1.0886 1.0957 1.0955 1.0998 1.0975 0.0036 0.0091 0.0292 0.0542 0.1209 0.3394 0.2710 0.2153 0.3297 0.4010 0.8183 0.2780 0.3470 1.0875 0.5035 1.2775 0.6465 1.5923 1.2670 1.6648 2.1075 2.0126 2.1430 1.0653 0.8114 0.5474 0.5310 2.7152 0.6171 0.6145 3.7511 0.7337 0.7394 0.7751 0.7581 2.3508 1.3602 3.2414 1.8938 1.0232 1.1180 0.9456 0.9625 2.3085 1.7159 2.0208 1.4193 5.6359 5.1957 4.5574 3.5761 3.1826 3.2863 11.7205 8.9228 11.1634 9.4387 10.9185 6.2991 6.3236 6.3823 6.4064 6.4710 6.5073 6.5388 6.5372 0.0000 0.2071 0.2036 2.0772 1.4518 1.2297 3.1615 0.3429 2.9019 1.3129 2.7187 0.0076 3.2024 26.2821 21.5337 0.8720 6.6024 6.6207 2.8753 8.9337 20.6912 1.0935 11.7719 2.1244 24.2950 77.8576 16.1579 0.2044 54.8561 1.8059 83.0558 2.9178 0.0694 1.1081 0.0459 31.9421 10.2948 5.7441 67.2326 15.3866 2.7405 0.0563 8.3868 16.2301 9.6401 15.0476 0.0648 2.3670 12.2346 16.1188 17.7276 2.2546 120.4709 16.6155 4.4026 10.8892 25.0201 23.3410 2.2044 6.6241 8.4776 0.5068 15.9054 3.1537 22.8390 2.7189 17 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 -0.14 0.00 0.00 0.23 0.00 0.00 -0.20 0.00 0.00 -0.04 0.00 0.00 -0.14 0.00 0.00 0.22 0.00 0.00 -0.22 0.00 0.00 -0.01 0.00 0.00 0.13 0.00 0.00 -0.22 0.00 0.00 0.40 0.00 0.00 -0.38 0.00 0.00 -0.04 0.00 0.00 -0.21 0.00 0.00 0.38 0.00 0.00 -0.41 0.00 0.00 0.26 0.00 0.00 -0.04 0.00 0.00 -0.23 0.00 0.00 0.04 0.00 0.00 -0.09 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 0.23 0.00 0.00 -0.04 0.00 0.00 -0.14 0.00 0.00 -0.24 0.00 0.00 0.29 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 0.01 0.00 0.00 0.33 0.00 0.00 -0.14 0.00 0.00 -0.13 0.00 0.00 -0.33 0.00 0.00 0.44 0.00 0.00 0.20 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