Gaussian 09 GINC-KIMIK2019 CBGUSER 000035565 EM64L-G09RevD.01 5-May-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 246.31139999999988 0 1 AuxInfo=1/0/N:13,14,15,7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:30SSSN2N2N2CCCC3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s1s4s5;s2s4s6;s3s5s6;s7;s8;s9;s7;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27282.inp" -scrdir="/scratch/" chk=000035565.chk nprocshared=4 mem=7GB #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 000035565 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 32 32 32 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 13 13 13 14 14 14 15 15 15 7 10 8 11 9 12 10 11 10 12 11 12 13 16 17 14 18 19 15 20 21 22 23 24 25 26 27 28 29 30 1.8155 1.7806 1.8154 1.7806 1.8154 1.7809 1.3429 1.3428 1.3428 1.3428 1.3428 1.3427 1.5168 1.0947 1.0947 1.5168 1.0949 1.095 1.5168 1.095 1.095 1.0954 1.0954 1.0951 1.0953 1.0953 1.0951 1.0954 1.0953 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 7 8 9 10 10 11 1 1 1 13 13 16 2 2 2 14 14 18 3 3 3 15 15 20 1 1 4 2 2 4 3 3 5 7 7 7 22 22 23 8 8 8 25 25 26 9 9 9 28 28 29 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 11 12 11 12 12 13 16 17 16 17 17 14 18 19 18 19 19 15 20 21 20 21 21 4 5 5 4 6 6 5 6 6 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 101.782 101.7799 101.7765 113.3725 113.3629 113.374 110.5675 109.3308 109.732 109.8202 108.9748 108.3804 110.5669 109.5952 109.5899 109.2497 109.259 108.5468 110.5625 109.5882 109.5963 109.2616 109.2549 108.5442 116.6743 116.6957 126.63 116.6909 116.6847 126.6241 116.6612 116.7018 126.6367 111.5476 111.5293 109.9149 108.5478 107.5747 107.5634 111.5459 111.5416 109.9129 108.5524 107.5575 107.5667 111.5389 111.541 109.9096 108.5461 107.5695 107.5727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 11 11 11 8 8 12 12 12 9 9 11 11 10 10 12 12 10 10 12 12 11 11 1 1 1 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 10 10 8 8 8 11 11 9 9 9 12 12 10 10 11 11 10 10 12 12 11 11 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 16 17 4 5 14 18 19 4 6 15 20 21 5 6 1 5 2 6 1 4 3 6 2 4 3 5 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 179.9965 -58.978 59.7619 149.9951 -30.0982 179.9999 -59.5126 59.5044 -179.9996 0.2014 179.9996 -59.5056 59.5078 179.9973 -0.1835 179.8983 0.0022 -179.7889 -0.0126 -179.896 0.0 179.8063 0.0075 179.795 0.0187 -179.8147 -0.016 -60.7654 60.7969 -179.9972 178.5001 -59.9376 59.2684 59.9214 -178.5163 -59.3104 -60.7894 60.7862 -179.9972 178.5171 -59.9073 59.3092 59.9036 -178.5208 -59.3043 -60.7797 60.7825 -179.996 178.5306 -59.9072 59.3143 59.9156 -178.5221 -59.3006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 180 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 30 30 30 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= 8778 NPrTT= 41973 LenC2= 7480 LenP2D= 22568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.41D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00231 0.00232 0.00541 0.00543 0.00544 0.00633 0.00867 0.01271 0.01974 0.02305 0.02451 0.02474 0.04012 0.04476 0.05123 0.05215 0.05253 0.05323 0.05445 0.05475 0.05506 0.05519 0.05529 0.05789 0.05791 0.05813 0.10113 0.11201 0.11234 0.13474 0.13536 0.13559 0.13980 0.15847 0.15999 0.16000 0.16000 0.16000 0.16013 0.16029 0.16179 0.16746 0.20371 0.21943 0.22006 0.22891 0.24593 0.24939 0.24942 0.25000 0.25000 0.25000 0.25000 0.25366 0.25879 0.26825 0.27693 0.27954 0.29713 0.30676 0.30786 0.32503 0.33985 0.34175 0.34193 0.34201 0.34203 0.34207 0.34224 0.34230 0.34237 0.34243 0.34247 0.34254 0.34277 0.34299 0.34489 0.47179 0.51796 0.51899 0.56587 0.56669 0.59785 RFO step: Lambda=-1.22566787D-07. 1 2 3 0.00112654 0.00000101 0.00000000 0.00000076 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.59824 3.40632 3.59475 3.41150 3.59420 3.41451 2.58468 2.57546 2.58373 2.58160 2.59132 2.58120 2.89924 2.07996 2.07984 2.89972 2.08071 2.08064 2.89967 2.08058 2.08059 2.08715 2.08712 2.08895 2.08700 2.08705 2.08908 2.08699 2.08699 2.08899 1.76037 1.76678 1.76657 2.00136 1.99991 1.99533 1.89182 1.87010 1.87036 1.96651 1.96665 1.89356 1.89044 1.87250 1.87219 1.96363 1.96377 1.89691 1.89102 1.87156 1.87147 1.96433 1.96434 1.89659 2.01303 2.08320 2.18696 2.00846 2.08404 2.19069 2.00467 2.08639 2.19212 1.94995 1.94990 1.90738 1.89036 1.88187 1.88192 1.94854 1.94886 1.91043 1.88943 1.88223 1.88197 1.94863 1.94869 1.91020 1.88978 1.88207 1.88208 3.13810 -1.01837 1.01106 3.13919 -0.00197 3.13213 -1.02718 1.00826 -3.14103 0.00097 3.14031 -1.01837 1.01585 -3.14026 0.00031 -3.14095 0.00017 3.14134 -0.00069 3.14127 0.00016 3.14046 -0.00004 -3.14125 0.00079 -3.14085 -0.00040 -1.06120 1.05967 3.14084 -3.12771 -1.00685 1.07433 1.00573 3.12659 -1.07542 -1.05926 1.05866 3.14123 -3.12611 -1.00819 1.07438 1.00730 3.12522 -1.07540 -1.05928 1.05904 3.14150 -3.12576 -1.00745 1.07502 1.00711 3.12542 -1.07530 0.00000 0.00000 0.00001 0.00004 0.00001 0.00004 0.00005 -0.00004 -0.00005 0.00007 0.00008 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00007 0.00008 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00004 -0.00002 0.00002 -0.00003 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00002 0.00020 0.00004 0.00020 0.00008 -0.00001 0.00011 0.00007 0.00000 -0.00004 0.00008 -0.00006 -0.00005 0.00000 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 -0.00007 -0.00003 -0.00004 -0.00004 -0.00004 -0.00006 -0.00004 -0.00004 -0.00006 0.00004 0.00007 0.00013 -0.00007 -0.00007 0.00001 -0.00007 -0.00003 -0.00012 0.00003 0.00008 0.00009 -0.00001 -0.00010 -0.00013 0.00004 0.00007 0.00010 -0.00004 -0.00010 -0.00010 0.00007 0.00005 0.00010 -0.00001 -0.00008 0.00009 -0.00003 0.00001 0.00002 0.00004 -0.00006 0.00002 -0.00013 -0.00008 0.00005 0.00007 0.00006 0.00004 -0.00011 -0.00007 0.00004 0.00006 0.00005 0.00003 -0.00008 -0.00010 0.00005 0.00006 0.00004 0.00005 0.00051 0.00049 0.00052 0.00019 0.00024 0.00027 0.00027 0.00027 0.00041 -0.00002 0.00003 0.00002 0.00005 -0.00072 -0.00008 0.00005 0.00000 -0.00032 0.00015 -0.00001 0.00004 0.00045 -0.00024 0.00017 -0.00031 -0.00035 0.00036 0.00011 0.00005 0.00008 0.00017 0.00011 0.00014 -0.00004 -0.00009 -0.00006 0.00003 -0.00002 0.00000 0.00013 0.00008 0.00010 -0.00009 -0.00014 -0.00012 0.00003 -0.00002 0.00000 0.00014 0.00009 0.00011 -0.00008 -0.00014 -0.00011 -0.00027 -0.00003 -0.00020 0.00003 -0.00018 -0.00001 0.00009 -0.00024 -0.00020 0.00009 0.00016 -0.00016 -0.00001 0.00004 0.00001 0.00002 0.00003 0.00004 0.00001 0.00004 0.00003 0.00005 0.00003 0.00006 0.00003 0.00004 0.00008 0.00003 0.00004 0.00008 -0.00002 0.00013 0.00006 0.00005 0.00001 -0.00002 0.00011 0.00012 0.00009 -0.00007 -0.00007 -0.00015 0.00008 0.00012 0.00007 -0.00006 -0.00006 -0.00014 0.00018 0.00006 0.00005 -0.00008 -0.00005 -0.00015 -0.00013 0.00016 -0.00003 0.00007 -0.00005 -0.00002 -0.00015 0.00014 0.00001 0.00004 0.00008 -0.00005 -0.00006 -0.00001 0.00000 0.00003 0.00004 0.00003 -0.00006 -0.00003 -0.00001 0.00002 0.00007 0.00002 -0.00006 -0.00002 -0.00003 -0.00009 -0.00005 -0.00012 0.00084 0.00035 -0.00038 -0.00033 -0.00040 -0.00123 -0.00184 -0.00024 -0.00019 -0.00031 0.00034 0.00112 -0.00039 0.00013 -0.00055 0.00010 0.00050 -0.00004 0.00053 -0.00030 0.00029 -0.00039 -0.00037 0.00050 -0.00018 -0.00018 -0.00016 -0.00035 -0.00035 -0.00033 -0.00004 -0.00004 -0.00002 0.00004 0.00001 0.00003 -0.00013 -0.00016 -0.00014 0.00014 0.00011 0.00014 -0.00001 -0.00002 0.00000 -0.00015 -0.00016 -0.00015 0.00015 0.00013 0.00015 -0.00004 -0.00005 0.00000 0.00007 0.00002 0.00007 0.00008 -0.00013 -0.00013 0.00009 0.00012 -0.00009 -0.00008 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00020 0.00019 -0.00002 -0.00005 -0.00002 0.00004 0.00009 -0.00003 -0.00005 0.00001 -0.00006 0.00007 0.00003 -0.00006 -0.00001 0.00000 -0.00003 0.00014 -0.00004 -0.00005 -0.00001 0.00000 -0.00005 -0.00014 0.00008 0.00007 0.00005 -0.00005 0.00000 -0.00010 0.00008 0.00003 -0.00009 0.00000 0.00000 0.00001 0.00005 0.00004 -0.00007 -0.00003 0.00007 0.00000 0.00002 0.00002 -0.00006 -0.00003 0.00006 0.00000 0.00002 0.00001 0.00042 0.00044 0.00040 0.00103 0.00059 -0.00011 -0.00007 -0.00012 -0.00082 -0.00186 -0.00021 -0.00017 -0.00026 -0.00038 0.00104 -0.00034 0.00013 -0.00087 0.00024 0.00049 0.00001 0.00098 -0.00054 0.00046 -0.00070 -0.00073 0.00086 -0.00007 -0.00013 -0.00008 -0.00018 -0.00023 -0.00019 -0.00008 -0.00013 -0.00008 0.00007 -0.00001 0.00004 -0.00001 -0.00008 -0.00003 0.00005 -0.00003 0.00002 0.00003 -0.00004 0.00000 0.00000 -0.00007 -0.00003 0.00006 0.00000 0.00003 3.59820 3.40626 3.59475 3.41157 3.59421 3.41457 2.58476 2.57533 2.58361 2.58169 2.59144 2.58111 2.89916 2.07995 2.07984 2.89970 2.08071 2.08064 2.89964 2.08058 2.08058 2.08714 2.08712 2.08898 2.08699 2.08705 2.08910 2.08698 2.08699 2.08901 1.76040 1.76698 1.76676 2.00134 1.99986 1.99532 1.89185 1.87019 1.87033 1.96646 1.96666 1.89350 1.89051 1.87252 1.87214 1.96362 1.96378 1.89688 1.89116 1.87152 1.87142 1.96431 1.96435 1.89654 2.01289 2.08328 2.18702 2.00851 2.08399 2.19069 2.00457 2.08647 2.19215 1.94987 1.94990 1.90738 1.89037 1.88192 1.88196 1.94846 1.94883 1.91050 1.88943 1.88226 1.88198 1.94857 1.94866 1.91027 1.88978 1.88209 1.88210 3.13852 -1.01793 1.01147 3.14021 -0.00138 3.13202 -1.02725 1.00813 3.14134 -0.00088 3.14011 -1.01854 1.01558 -3.14064 0.00135 -3.14129 0.00030 3.14047 -0.00044 -3.14143 0.00017 3.14144 -0.00058 -3.14080 0.00009 -3.14158 0.00046 -1.06127 1.05954 3.14076 -3.12789 -1.00708 1.07414 1.00565 3.12646 -1.07550 -1.05919 1.05865 3.14127 -3.12611 -1.00827 1.07435 1.00735 3.12519 -1.07538 -1.05925 1.05900 3.14150 -3.12577 -1.00752 1.07498 1.00717 3.12542 -1.07526 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000021 0.004036 0.001127 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.913007e-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 R30 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 13 13 13 14 14 14 15 15 15 7 10 8 11 9 12 10 11 10 12 11 12 13 16 17 14 18 19 15 20 21 22 23 24 25 26 27 28 29 30 1.9041 1.8025 1.9023 1.8053 1.902 1.8069 1.3678 1.3629 1.3673 1.3661 1.3713 1.3659 1.5342 1.1007 1.1006 1.5345 1.1011 1.101 1.5344 1.101 1.101 1.1045 1.1045 1.1054 1.1044 1.1044 1.1055 1.1044 1.1044 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 7 8 9 10 10 11 1 1 1 13 13 16 2 2 2 14 14 18 3 3 3 15 15 20 1 1 4 2 2 4 3 3 5 7 7 7 22 22 23 8 8 8 25 25 26 9 9 9 28 28 29 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 11 12 11 12 12 13 16 17 16 17 17 14 18 19 18 19 19 15 20 21 20 21 21 4 5 5 4 6 6 5 6 6 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 100.862 101.2292 101.2168 114.6695 114.5867 114.324 108.3931 107.1489 107.1638 112.6725 112.6808 108.4929 108.3141 107.2862 107.2687 112.5077 112.5159 108.6851 108.3475 107.2323 107.2273 112.5477 112.5486 108.6664 115.3381 119.3586 125.3033 115.0763 119.4066 125.5171 114.8593 119.5414 125.5993 111.724 111.7209 109.2849 108.3097 107.8234 107.8263 111.6429 111.6615 109.4593 108.2561 107.844 107.8288 111.6482 111.6517 109.4466 108.2765 107.8345 107.8355 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 11 11 11 8 8 12 12 12 9 9 11 11 10 10 12 12 10 10 12 12 11 11 1 1 1 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 7 7 7 10 10 8 8 8 11 11 9 9 9 12 12 10 10 11 11 10 10 12 12 11 11 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 13 16 17 4 5 14 18 19 4 6 15 20 21 5 6 1 5 2 6 1 4 3 6 2 4 3 5 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 179.8 -58.3482 57.9296 179.8621 -0.1126 179.4577 -58.8531 57.7688 180.0325 0.0558 179.9268 -58.3485 58.2038 -179.9236 0.0178 -179.9632 0.0098 179.9856 -0.0394 -180.0187 0.0094 179.935 -0.0023 -179.9806 0.0454 -179.9574 -0.0228 -60.802 60.7144 179.957 -179.2046 -57.6882 61.5544 57.624 179.1404 -61.617 -60.6909 60.6568 179.9793 -179.1127 -57.7651 61.5574 57.7142 179.0619 -61.6156 -60.6923 60.6784 179.9948 -179.0931 -57.7224 61.594 57.7029 179.0737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.31139999999988 AuxInfo=1/0/N:13,14,15,7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:30SSSN2N2N2CCCC3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s1s4s5;s2s4s6;s3s5s6;s7;s8;s9;s7;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.328267 0.000000 5.328406 5.328685 0.000000 2.668440 2.668597 4.461878 0.000000 2.668654 4.461772 2.668520 2.399593 0.000000 4.461629 2.668496 2.668950 2.399462 2.399556 0.000000 1.815505 6.582135 5.189502 3.984641 2.914788 5.149751 0.000000 6.676516 1.815421 5.063744 4.055650 5.148771 2.814087 7.684044 0.000000 6.676736 5.064011 1.815386 5.149108 4.055648 2.814657 6.792971 4.193749 0.000000 1.780576 3.889668 3.889579 1.342874 1.342769 2.681054 2.790458 5.017355 5.017458 0.000000 3.889511 1.780566 3.889919 1.342793 2.681211 1.342774 4.964356 2.790342 4.147397 2.244346 0.000000 3.889605 3.889426 1.780895 2.680988 1.342848 1.342676 4.212040 4.146696 2.790500 2.244181 2.244184 0.000000 2.744389 7.903456 6.628366 5.266893 4.404248 6.643267 1.516820 9.117418 8.279281 4.166596 6.363659 5.717834 0.000000 7.992479 2.744285 6.517452 5.327845 6.642392 4.329477 9.094035 1.516791 5.459370 6.410507 4.166467 5.663469 10.493243 0.000000 7.992626 6.517836 2.744210 6.642718 5.327770 4.330079 7.907227 5.459583 1.516826 6.410534 5.664205 4.166675 9.343527 6.558614 0.000000 2.410464 6.442687 5.055953 4.020047 2.996902 5.005283 1.094743 7.465641 6.571786 2.951012 4.872379 4.126200 2.150645 8.857512 7.670048 0.000000 2.415886 6.811478 4.575619 4.289128 2.632906 5.019669 1.094723 7.723863 6.294643 2.964257 5.086312 3.892085 2.139858 9.192306 7.291264 1.775577 0.000000 6.748532 2.414098 4.649522 4.244324 5.012321 2.690704 7.735219 1.094919 3.691469 5.048431 2.959844 3.925354 9.188357 2.143493 4.902301 7.627811 7.634804 0.000000 6.750411 2.414050 4.656721 4.244181 5.015288 2.693313 7.531045 1.094952 3.698664 5.049864 2.959699 3.928954 8.994913 2.143636 4.910755 7.177297 7.555692 1.777765 0.000000 6.750597 4.656910 2.413994 5.015549 4.244191 2.693709 6.896584 3.698558 1.094952 5.049957 3.929497 2.959764 8.400129 4.910461 2.143700 6.527647 6.547593 3.461121 2.976049 0.000000 6.748842 4.649880 2.414152 5.012809 4.244385 2.691298 7.121809 3.691555 1.095021 5.048665 3.926178 2.959930 8.609598 4.902101 2.143666 7.022777 6.643360 2.963530 3.461351 1.777819 0.000000 2.962033 8.273082 7.010002 5.604656 4.766596 7.042137 2.172810 9.521304 8.687054 4.504311 6.739609 6.106829 1.095397 10.894767 9.743523 3.072813 2.495698 9.502146 9.501556 8.916314 8.919596 0.000000 2.962026 7.982997 7.342451 5.410826 4.985790 7.042851 2.172553 9.324802 8.901026 4.504189 6.590195 6.268805 1.095357 10.625693 10.041023 2.508300 3.064860 9.508621 9.215048 8.912748 9.217323 1.778492 0.000000 3.720024 8.700016 6.873745 6.106380 4.947890 7.234091 2.152112 9.799368 8.581700 4.941679 7.104157 6.204204 1.095099 11.207860 9.518866 2.479776 2.467256 9.859714 9.581064 8.712896 9.022232 1.767358 1.767198 0.000000 8.198504 2.962102 7.100373 5.554697 7.043111 4.825305 9.289332 2.172715 6.123239 6.701326 4.504281 6.150131 10.646255 1.095335 7.242611 8.963327 9.498696 3.067666 2.499919 5.431988 5.707053 11.119482 10.677167 11.358173 0.000000 8.196727 2.961997 7.095468 5.554597 7.040777 4.823663 9.455443 2.172635 6.118759 6.700022 4.504181 6.147628 10.810012 1.095299 7.236768 9.327886 9.561532 2.499704 3.067713 5.712164 5.419356 11.119743 10.931405 11.594040 1.778446 0.000000 8.823939 3.719911 6.708840 6.186942 7.232798 4.845624 9.816483 2.152067 5.400385 7.168436 4.941520 6.127297 11.257657 1.095107 6.290342 9.550991 9.831626 2.471456 2.471581 4.849481 4.841918 11.672683 11.449559 11.917329 1.767120 1.767194 0.000000 8.196786 7.095946 2.961866 7.041111 5.554417 4.824327 8.087030 6.119129 2.172742 6.699977 6.148439 4.504373 9.472187 7.236950 1.095443 7.978737 7.358194 5.419740 5.712613 3.067870 2.499953 9.766300 10.252721 9.631896 8.008709 7.802304 6.983545 0.000000 8.198400 7.100563 2.961884 7.043164 5.554427 4.825731 7.889532 6.123304 2.172692 6.701092 6.150622 4.504385 9.282343 7.242527 1.095343 7.546614 7.272025 5.707100 5.432126 2.499946 3.067796 9.763516 9.979893 9.342879 7.814920 8.008449 6.988666 1.778500 0.000000 8.824118 6.709329 3.719809 7.233197 6.186883 4.846193 8.852484 5.400739 2.152043 7.168526 6.128064 4.941657 10.314681 6.290462 1.095089 8.585840 8.289163 4.842250 4.849944 2.471659 2.471503 10.726553 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74104 1.22734 0.97777 1.00727 1.08603 0.83283 1.78988 1.80055 1.80630 0.21165 0.21002 0.20954 0.59803 0.73488 0.80184 0.27742 0.57770 0.79121 0.74105 1.22733 0.97801 1.00693 1.08878 0.82868 1.78970 1.79769 1.80906 0.21146 0.21057 0.20906 0.59860 0.69657 0.83731 0.23730 0.53250 0.86803 0.74105 1.22733 0.97795 1.00697 1.08777 0.82650 1.79309 1.79433 1.80913 0.21100 0.21106 0.20908 0.64162 0.65348 0.83787 0.33576 0.44150 0.87236 1.15967 0.83034 0.88639 0.71283 0.93350 1.13643 0.89426 -0.16960 0.23293 0.27241 1.15966 0.83034 0.88373 0.70891 1.03082 1.03775 0.90163 0.03678 0.02723 0.28579 1.15963 0.83034 0.88174 0.69764 1.13605 0.93668 0.90781 0.21624 -0.17031 0.30931 1.17424 0.81426 0.72286 0.74161 0.88157 0.87613 0.93074 0.07417 0.15894 0.24474 1.17424 0.81422 0.72355 0.73885 0.81915 0.90130 0.96747 0.06389 0.11478 0.29335 1.17424 0.81422 0.72370 0.73882 0.79497 0.92481 0.96780 0.08823 0.08903 0.29348 1.17435 0.81414 0.77682 0.50392 0.91430 0.88779 0.78100 0.06113 0.26663 0.23326 1.17435 0.81413 0.77868 0.49301 0.90530 0.89793 0.78228 0.13135 0.16374 0.23444 1.17435 0.81412 0.77968 0.48842 0.89713 0.90712 0.78072 0.19918 0.08301 0.23423 1.17419 0.81437 0.72378 0.67646 0.85705 0.93570 0.93790 0.10358 0.22359 0.21802 1.17418 0.81434 0.72246 0.68277 0.88032 0.91243 0.93896 0.14640 0.18517 0.21491 1.17418 0.81434 0.72245 0.68264 0.91789 0.87472 0.93900 0.20469 0.12706 0.21476 0.51322 0.21766 0.51034 0.20152 0.51201 0.21580 0.51204 0.21622 0.51196 0.21558 0.51187 0.21506 0.51218 0.25692 0.51293 0.25625 0.51212 0.25918 0.51251 0.25547 0.51251 0.25520 0.51229 0.26100 0.51248 0.25559 0.51258 0.25613 0.51224 0.26022 -2.8848 2.5526 -1.1403 4.0172 -89.5388 -120.0048 -112.4724 1.5601 -2.8238 -0.1432 17.7999 -12.6661 -5.1337 1.5601 -2.8238 -0.1432 -4.5486 37.5516 -5.3907 -34.4168 18.1698 -16.7375 -4.1015 3.1877 -3.7056 -0.5324 -4920.7511 -2782.8939 -201.9487 95.4404 -60.5025 -33.0345 -1.7928 -22.4414 -0.1579 -1310.8200 -933.2671 -492.2572 3.4709 -7.0244 2.5257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.31139999999988 AuxInfo=1/0/N:13,14,15,7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:30SSSN2N2N2CCCC3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s1s4s5;s2s4s6;s3s5s6;s7;s8;s9;s7;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.354100 0.000000 5.418982 5.498335 0.000000 2.688892 2.683659 4.534945 0.000000 2.745022 4.534005 2.684496 2.429316 0.000000 4.535220 2.751441 2.750321 2.430890 2.429908 0.000000 1.904108 6.796447 5.145681 4.146405 2.911810 5.272834 0.000000 6.802412 1.902257 5.282078 4.146381 5.283892 2.927027 7.958421 0.000000 6.845651 5.286033 1.901967 5.287687 4.148617 2.929685 6.893307 4.420106 0.000000 1.802545 3.945518 3.946018 1.367755 1.367253 2.733330 2.858037 5.151177 5.153928 0.000000 3.944185 1.805286 3.990305 1.362875 2.729498 1.371268 5.141754 2.866203 4.291509 2.298751 0.000000 3.982921 3.986409 1.806880 2.728999 1.366123 1.365910 4.267221 4.283463 2.866932 2.299994 2.299799 0.000000 2.796959 8.082603 6.632591 5.399167 4.440615 6.769871 1.534212 9.374611 8.412012 4.224803 6.521892 5.799704 0.000000 8.083714 2.794207 6.777779 5.394960 6.778774 4.455619 9.371713 1.534468 5.746624 6.527579 4.231064 5.815690 10.743606 0.000000 8.139392 6.782168 2.794517 6.782314 5.396862 4.458161 7.935113 5.747908 1.534440 6.529855 5.823667 4.232416 9.407944 6.940237 0.000000 2.464350 6.831536 4.706534 4.287586 2.746730 5.095876 1.100670 7.851034 6.477956 2.980307 5.128639 4.007587 2.206154 9.294625 7.449860 0.000000 2.464516 6.830144 4.696947 4.285843 2.739052 5.090747 1.100604 7.848486 6.469324 2.976641 5.125771 4.000512 2.206206 9.295468 7.439911 1.786418 0.000000 6.848949 2.464887 4.857522 4.297233 5.119361 2.770301 7.863436 1.101065 3.912312 5.149359 2.996074 4.035023 9.310172 2.204650 5.193482 7.814202 7.602567 0.000000 6.838246 2.464614 4.840226 4.288369 5.104310 2.754537 7.849015 1.101026 3.897043 5.137406 2.985767 4.018415 9.297468 2.204721 5.180415 7.590839 7.794247 1.789236 0.000000 6.876276 4.853913 2.463815 5.116787 4.295409 2.765761 7.097201 3.904894 1.100996 5.147118 4.035678 2.990894 8.619076 5.183359 2.205065 6.603632 6.833731 3.652462 3.168561 0.000000 6.873628 4.851538 2.463746 5.113818 4.293537 2.763771 7.096293 3.904423 1.100999 5.144470 4.033134 2.989479 8.616983 5.187750 2.205079 6.841525 6.595977 3.181621 3.636406 1.788948 0.000000 2.996619 8.259911 7.204223 5.608418 4.923288 7.151790 2.197284 9.639879 8.934674 4.548866 6.791825 6.271416 1.104473 10.960785 9.975529 3.126044 2.563734 9.529532 9.684988 9.194557 9.015768 0.000000 2.995740 8.260401 7.210552 5.609101 4.927363 7.155098 2.197232 9.641435 8.940908 4.550767 6.793451 6.275747 1.104456 10.959477 9.983069 2.563973 3.126008 9.699148 9.521214 9.024347 9.197246 1.790564 0.000000 3.791355 8.948917 6.851204 6.281203 4.980446 7.391216 2.167027 10.121034 8.707633 5.021172 7.308688 6.291380 1.105427 11.538733 9.556317 2.551390 2.551875 10.000076 9.985789 8.986689 8.985577 1.785843 1.785861 0.000000 8.251612 2.991538 7.336846 5.596882 7.152000 4.932895 9.627352 2.196434 6.397408 6.788913 4.549367 6.280123 10.950437 1.104392 7.612013 9.504782 9.673734 3.124372 2.560980 5.696918 5.976283 11.203479 11.056940 11.783228 0.000000 8.260302 2.991502 7.348633 5.603504 7.162828 4.941898 9.639056 2.196687 6.407236 6.797885 4.556092 6.290959 10.961110 1.104419 7.621508 9.684155 9.519911 2.561481 3.124592 5.980190 5.711400 11.069157 11.210415 11.795278 1.789863 0.000000 8.955624 3.790115 7.019368 6.281553 7.408104 5.000445 10.124305 2.169548 5.725588 7.320429 5.031368 6.315073 11.544111 1.105494 6.732135 9.990559 9.990712 2.552122 2.552591 5.162522 5.167954 11.798871 11.798211 12.284740 1.786066 1.785915 0.000000 8.318467 7.345787 2.992149 7.159479 5.601218 4.938928 7.966543 6.402916 2.196471 6.794320 6.292130 4.554035 9.394825 7.617839 1.104387 7.565271 7.340273 5.711038 5.971916 3.124673 2.561441 9.902301 10.070770 9.468673 8.373377 8.189883 7.430491 0.000000 8.320558 7.347457 2.992071 7.161594 5.602555 4.940072 7.967191 6.403362 2.196516 6.796261 6.293797 4.554910 9.396571 7.615039 1.104388 7.350528 7.554602 5.986449 5.699118 2.561597 3.124714 10.065291 9.912853 9.469525 8.176393 8.379847 7.426931 1.790065 0.000000 9.002284 7.024572 3.790125 7.411994 6.283486 5.003378 8.930022 5.728184 2.169323 7.322964 6.323530 5.032015 10.422635 6.733225 1.105444 8.458315 8.448805 5.173189 5.162727 2.552659 2.552776 10.969477 10.976875 10.612848 7.426053 7.433992 6.355248 1.785913 1.785925 0.000000 0.4631335 0.2508860 0.1637529 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= 191 191 191 192 192 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 41973 LenC2= 7441 LenP2D= 22180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.84D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1709.06665486168 -1709.09656028444 -0.029905422761 -1709.40389527527 -0.307334990838 -1709.40859004555 -0.004694770277 -1709.43746963227 -0.028879586716 -1709.43892815509 -0.001458522827 -1709.43903650740 -0.000108352308 -1709.43905537046 -0.000018863052 -1709.43905788195 -0.000002511498 -1709.43926311765 -0.000205235693 -1709.43926333845 -0.000000220808 -1709.43926314111 0.000000197346 -1709.43926341412 -0.000000273008 -1709.43926341970 -0.000000005582 -1709.43926342011 -0.000000000408 -1709.43926342018 -0.000000000078 -1709.43926342020 -0.000000000013 -1709.43926342 17 1.704925992609e+03 -6.682099229797e+03 1.944988816271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13498332e+00 1.00426391e+00 -4.48615485e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003556317 -0.032234503 0.010003127 0.014620224 -0.028003535 0.000921958 0.025948932 0.017468665 0.002322571 0.002560198 -0.015675944 0.001869478 0.004055379 0.014838482 -0.000686557 -0.009799413 0.003951093 -0.001342309 0.007721547 0.027073776 -0.006936592 -0.019505086 0.017397386 -0.001580244 -0.025556111 -0.005442778 -0.002098003 0.023938714 -0.003438009 0.000205950 -0.019217388 -0.016751067 0.000879319 -0.009841347 0.023664033 -0.001710718 0.005929377 -0.005313094 0.000641885 -0.002551370 -0.007835837 -0.000245434 0.001575531 0.008081128 0.000264998 -0.004521851 0.000183498 -0.003975751 -0.005178921 0.003006519 0.001317818 0.003130930 0.004635073 0.002702443 0.003396370 0.004612719 -0.002129186 0.000869812 -0.005634648 -0.002378179 0.000527705 -0.005641450 0.002291019 0.002677530 -0.001033200 0.005455150 0.002915894 -0.005478404 -0.002165294 0.001872439 0.005251415 -0.002906746 -0.000381070 -0.004642233 -0.004392802 -0.001075861 -0.004650165 0.004244854 -0.004698117 0.004160442 -0.000361211 0.001186977 0.004333476 0.004456819 0.001940920 0.004450702 -0.004149281 -0.006098263 -0.001333541 -0.000519081 0.032234503 0.009796099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1709.45832279020 -1709.45833891616 -0.000016125956 -1709.45833894061 -0.000000024452 -1709.45833902596 -0.000000085352 -1709.45833906946 -0.000000043503 -1709.45833907073 -0.000000001261 -1709.45833907092 -0.000000000190 -1709.45833907093 -0.000000000019 -1709.45833907100 -0.000000000065 -1709.45833907 9 1.703824807728e+03 -6.627071647311e+03 1.918309341332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.105228 -88.103370 -88.100625 -14.021347 -14.019069 -14.017311 -10.012958 -10.011489 -10.009797 -9.937463 -9.935698 -9.929879 -9.905031 -9.903297 -9.898571 -7.706618 -7.704713 -7.701977 -5.729693 -5.727798 -5.725025 -5.724141 -5.722216 -5.719434 -5.716708 -5.714806 -5.712158 -0.958136 -0.847163 -0.846686 -0.745996 -0.740593 -0.738489 -0.681637 -0.680450 -0.662379 -0.594071 -0.588536 -0.555686 -0.544989 -0.534389 -0.514328 -0.450756 -0.427463 -0.417966 -0.415076 -0.414597 -0.408866 -0.407551 -0.366006 -0.356798 -0.353289 -0.349872 -0.339503 -0.334027 -0.333288 -0.331086 -0.323017 -0.315083 -0.311243 -0.309442 -0.299217 -0.289002 -0.287713 -0.227251 -0.222781 -0.219206 -0.214898 -0.211044 -0.079444 -0.077510 -0.018569 -0.006146 0.001559 0.013557 0.039594 0.048624 0.050257 0.089673 0.101361 0.104913 0.107630 0.113432 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22.519601 22.525158 22.613150 22.624596 22.627940 31.466467 31.530626 31.537885 191.599435 191.752899 191.768993 121.095896 121.095904 121.095921 22.044866 22.044798 22.044964 15.955864 15.955988 15.956080 15.957806 15.957815 15.957749 15.957198 15.957200 15.957215 18.392239 18.392295 18.392273 17.452121 17.452175 17.452197 17.461117 17.461211 17.461252 17.471685 17.471740 17.471632 1.802303 2.073519 2.084042 1.802920 1.812738 1.768843 1.695545 1.701073 1.810409 1.767661 1.844865 1.478242 1.804145 1.819375 1.702172 1.495587 1.050461 0.931761 0.954733 1.345655 1.336574 1.013427 1.326347 1.282635 1.248947 1.308527 1.523790 1.171743 1.193956 1.633382 1.091586 1.284629 2.084427 1.278033 1.735365 1.774677 1.827527 2.003210 1.992726 1.876041 1.896785 1.914814 1.920788 1.948628 1.912873 2.033701 1.983243 2.648540 2.472389 2.531548 2.301261 1.181505 1.169237 1.162279 1.202680 1.076747 1.048965 1.192003 1.027275 1.091506 1.013608 1.257319 1.173014 0.885442 1.117656 1.342094 0.988062 1.155198 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495.341138 1.703824807728D+03 PT1437S Fri May 5 13:21:14 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S S S N N N C C C C C C C C C H H H H H H H H H H H H H H H 0.318682 0.331368 0.322132 0.110849 0.097353 0.094855 -0.619269 -0.610798 -0.609296 -0.413347 -0.375193 -0.357960 -0.664635 -0.671948 -0.671735 0.269128 0.288140 0.272191 0.271744 0.272467 0.273075 0.230898 0.230829 0.228694 0.232014 0.232288 0.226712 0.231934 0.231288 0.227542 0.00000 -14.01731 -10.01296 -10.01149 -10.00980 -9.93746 -9.93570 -9.92988 -9.90503 -9.90330 -9.89857 -7.70662 -7.70471 -7.70198 -5.72969 -5.72780 -5.72503 -5.72414 -5.72222 -5.71943 -5.71671 -5.71481 -5.71216 -0.95814 -0.84716 -0.84669 -0.74600 -0.74059 -0.73849 -0.68164 -0.68045 -0.66238 -0.59407 -0.58854 -0.55569 -0.54499 -0.53439 -0.51433 -0.45076 -0.42746 -0.41797 -0.41508 -0.41460 -0.40887 -0.40755 -0.36601 -0.35680 -0.35329 -0.34987 -0.33950 -0.33403 -0.33329 -0.33109 -0.32302 -0.31508 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.10523 -88.10337 -88.10062 -14.02135 -14.01907 -14.01731 -10.01296 -10.01149 -10.00980 -9.93746 -9.93570 -9.92988 -9.90503 -9.90330 -9.89857 -7.70662 -7.70471 -7.70198 -5.72969 -5.72780 -5.72503 -5.72414 -5.72222 -5.71943 -5.71671 -5.71481 -5.71216 -0.95814 -0.84716 -0.84669 -0.74600 -0.74059 -0.73849 -0.68164 -0.68045 -0.66238 -0.59407 -0.58854 -0.55569 -0.54499 -0.53439 -0.51433 -0.45076 -0.42746 -0.41797 -0.41508 -0.41460 -0.40887 -0.40755 -0.36601 -0.35680 -0.35329 -0.34987 -0.33950 -0.33403 -0.33329 -0.33109 -0.32302 -0.31508 -0.31124 -0.30944 -0.29922 -0.28900 -0.28771 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9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74108 1.22728 0.97862 1.00685 1.09084 0.84989 1.78918 1.79624 1.80921 0.21186 0.21102 0.20933 0.58658 0.67461 0.83514 0.29068 0.51943 0.89089 0.74109 1.22728 0.97868 1.00673 1.09156 0.84740 1.78902 1.79620 1.80936 0.21187 0.21107 0.20929 0.58526 0.67316 0.83734 0.27286 0.53671 0.89224 0.74108 1.22728 0.97863 1.00675 1.09034 0.84622 1.79259 1.79271 1.80939 0.21148 0.21150 0.20932 0.62935 0.62918 0.83730 0.39216 0.42710 0.89648 1.15972 0.83033 0.88542 0.73297 0.91875 1.12882 0.89178 -0.15471 0.25091 0.28714 1.15970 0.83034 0.88196 0.73353 1.02345 1.02389 0.89820 0.04136 0.04134 0.30296 1.15969 0.83035 0.87963 0.73060 1.12628 0.91986 0.90281 0.23440 -0.16178 0.31647 1.17437 0.81422 0.72567 0.75119 0.86226 0.79895 0.96697 0.07064 0.12591 0.28774 1.17436 0.81422 0.72505 0.75004 0.78179 0.88392 0.96300 0.08485 0.11613 0.28221 1.17436 0.81422 0.72532 0.74988 0.75064 0.91414 0.96376 0.11394 0.08462 0.28222 1.17445 0.81419 0.77731 0.51308 0.89802 0.87226 0.77077 0.05859 0.23768 0.24104 1.17445 0.81417 0.77768 0.51220 0.88879 0.88128 0.77029 0.12507 0.15624 0.23992 1.17445 0.81416 0.77827 0.51008 0.87807 0.89330 0.76899 0.19791 0.07117 0.23841 1.17422 0.81438 0.72198 0.69347 0.85145 0.92836 0.93349 0.11039 0.22514 0.21092 1.17422 0.81438 0.72186 0.69408 0.87713 0.90144 0.93460 0.15208 0.18000 0.21295 1.17422 0.81438 0.72188 0.69394 0.91679 0.86203 0.93441 0.21086 0.12204 0.21210 0.50874 0.21203 0.50870 0.21177 0.50936 0.21989 0.50927 0.21973 0.50922 0.21883 0.50919 0.21871 0.50861 0.26108 0.50863 0.26114 0.50769 0.26568 0.50842 0.25940 0.50845 0.25952 0.50786 0.26772 0.50848 0.25993 0.50849 0.25996 0.50780 0.26672 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S S S N N N C C C C C C C C C H H H H H H H H H H H H H H H 0.281257 0.282888 0.271130 0.068865 0.063272 0.061675 -0.577919 -0.575587 -0.573108 -0.357383 -0.340092 -0.324806 -0.663803 -0.662724 -0.662647 0.279222 0.279529 0.270751 0.271006 0.271953 0.272097 0.230314 0.230232 0.226627 0.232183 0.232032 0.224416 0.231581 0.231551 0.225488 0.00000 -1.05095514e+00 1.10467924e+00 6.56002401e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6713 2.8078 0.0167 3.8755 -86.3809 -118.3081 -113.3193 2.1401 -0.1634 -0.3683 19.6218 -12.3053 -7.3165 2.1401 -0.1634 -0.3683 4.1180 54.3705 48.1041 -39.0349 19.2201 11.7211 -3.4486 7.8295 17.1193 -0.2325 -4980.0663 -2986.9721 -181.4995 78.4025 37.2375 -73.7882 5.9430 51.8427 9.6825 -1351.9298 -959.0161 -531.4562 -1.0715 21.1602 -10.0913 0 -1709.4583391 3.946E-9 3.502E-5 14.5883551,-9.1486956,-5.4396595,1.5911065,-0.1214586,-0.2738431 C01 [X(C9H15N3S3)] -1.0509551 1.1046792 0.00656 @ -0.000009370 -0.000011983 0.000011722 -0.000021688 0.000007358 -0.000030586 -0.000005285 0.000002505 -0.000027793 -0.000045126 -0.000055272 -0.000009338 0.000104043 -0.000036250 -0.000032189 -0.000022091 0.000088068 -0.000072421 0.000020878 -0.000016423 -0.000002309 -0.000012303 -0.000033405 0.000000078 -0.000001640 0.000047874 -0.000001906 -0.000017554 0.000123882 -0.000043646 0.000121439 -0.000072358 0.000086684 -0.000067333 -0.000060476 0.000114237 0.000013584 0.000006912 -0.000003622 -0.000035247 -0.000003038 0.000002098 -0.000034053 0.000011871 -0.000000170 0.000012591 0.000010200 0.000013552 -0.000009005 0.000002134 0.000002444 -0.000001676 0.000000035 -0.000003749 0.000008102 -0.000002146 0.000003128 0.000001447 -0.000003146 0.000003533 0.000004366 -0.000004293 -0.000004599 -0.000023888 0.000006953 -0.000006977 -0.000008224 -0.000000889 0.000000638 -0.000004656 0.000011239 -0.000002160 0.000017685 0.000008121 0.000002768 0.000010716 0.000002185 -0.000001393 -0.000000719 -0.000003594 0.000001025 0.000004807 -0.000013393 -0.000001789 0.000003871 -0.000012485 0.000002839 -0.000003672 -0.000000183 -0.000000098 246.31139999999988 AuxInfo=1/0/N:13,14,15,7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:30SSSN2N2N2CCCC3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s1s4s5;s2s4s6;s3s5s6;s7;s8;s9;s7;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000035565 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H15N3S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.31139999999988 0 1 AuxInfo=1/0/N:13,14,15,7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:30SSSN2N2N2CCCC3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s1s4s5;s2s4s6;s3s5s6;s7;s8;s9;s7;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16870.inp" -scrdir="/scratch/" chk=000035565-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 000035565 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 32 32 32 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000168 0.000039 0.019251 0.007804 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.207745e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1295.4791508082 204 456 204 69 69 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.31139999999988 AuxInfo=1/0/N:13,14,15,7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:30SSSN2N2N2CCCC3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s1s4s5;s2s4s6;s3s5s6;s7;s8;s9;s7;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.354100 0.000000 5.418982 5.498336 0.000000 2.688892 2.683659 4.534945 0.000000 2.745022 4.534006 2.684496 2.429316 0.000000 4.535220 2.751441 2.750321 2.430890 2.429908 0.000000 1.904108 6.796447 5.145681 4.146404 2.911809 5.272834 0.000000 6.802412 1.902257 5.282077 4.146381 5.283892 2.927027 7.958420 0.000000 6.845652 5.286034 1.901967 5.287687 4.148618 2.929685 6.893307 4.420106 0.000000 1.802545 3.945518 3.946019 1.367755 1.367253 2.733330 2.858036 5.151178 5.153929 0.000000 3.944185 1.805287 3.990305 1.362874 2.729497 1.371268 5.141753 2.866204 4.291510 2.298751 0.000000 3.982921 3.986409 1.806881 2.728998 1.366123 1.365910 4.267220 4.283463 2.866933 2.299994 2.299799 0.000000 2.796959 8.082603 6.632592 5.399167 4.440614 6.769871 1.534212 9.374611 8.412013 4.224802 6.521892 5.799703 0.000000 8.083714 2.794207 6.777778 5.394960 6.778774 4.455619 9.371713 1.534468 5.746624 6.527579 4.231065 5.815690 10.743606 0.000000 8.139393 6.782168 2.794517 6.782314 5.396862 4.458161 7.935113 5.747908 1.534439 6.529856 5.823668 4.232417 9.407945 6.940238 0.000000 2.464349 6.831536 4.706534 4.287586 2.746730 5.095876 1.100669 7.851034 6.477956 2.980306 5.128639 4.007586 2.206154 9.294624 7.449860 0.000000 2.464516 6.830145 4.696948 4.285843 2.739052 5.090747 1.100604 7.848486 6.469325 2.976641 5.125771 4.000512 2.206206 9.295469 7.439912 1.786417 0.000000 6.848949 2.464887 4.857521 4.297233 5.119361 2.770301 7.863436 1.101065 3.912312 5.149359 2.996074 4.035023 9.310172 2.204650 5.193482 7.814202 7.602568 0.000000 6.838246 2.464615 4.840226 4.288369 5.104310 2.754537 7.849014 1.101027 3.897043 5.137407 2.985767 4.018415 9.297468 2.204722 5.180415 7.590839 7.794247 1.789236 0.000000 6.876276 4.853914 2.463814 5.116787 4.295410 2.765761 7.097201 3.904894 1.100996 5.147119 4.035678 2.990894 8.619076 5.183359 2.205066 6.603632 6.833731 3.652462 3.168560 0.000000 6.873628 4.851538 2.463746 5.113818 4.293537 2.763770 7.096292 3.904422 1.100999 5.144471 4.033134 2.989479 8.616983 5.187749 2.205079 6.841525 6.595978 3.181621 3.636406 1.788947 0.000000 2.996618 8.259911 7.204223 5.608418 4.923287 7.151789 2.197284 9.639879 8.934674 4.548866 6.791824 6.271415 1.104473 10.960785 9.975530 3.126044 2.563734 9.529532 9.684988 9.194557 9.015768 0.000000 2.995741 8.260402 7.210553 5.609102 4.927363 7.155098 2.197232 9.641435 8.940908 4.550767 6.793450 6.275747 1.104455 10.959478 9.983069 2.563973 3.126008 9.699149 9.521214 9.024348 9.197246 1.790564 0.000000 3.791356 8.948918 6.851205 6.281204 4.980446 7.391217 2.167028 10.121035 8.707634 5.021172 7.308688 6.291380 1.105427 11.538734 9.556318 2.551390 2.551875 10.000077 9.985789 8.986690 8.985578 1.785843 1.785861 0.000000 8.251612 2.991538 7.336846 5.596882 7.152000 4.932896 9.627352 2.196434 6.397408 6.788913 4.549368 6.280123 10.950436 1.104392 7.612013 9.504782 9.673735 3.124372 2.560980 5.696918 5.976283 11.203478 11.056941 11.783229 0.000000 8.260302 2.991502 7.348633 5.603504 7.162828 4.941898 9.639055 2.196688 6.407236 6.797885 4.556092 6.290959 10.961109 1.104419 7.621509 9.684154 9.519911 2.561481 3.124593 5.980190 5.711400 11.069156 11.210416 11.795279 1.789864 0.000000 8.955624 3.790114 7.019367 6.281552 7.408103 5.000445 10.124304 2.169548 5.725587 7.320429 5.031368 6.315073 11.544110 1.105494 6.732135 9.990558 9.990712 2.552121 2.552591 5.162521 5.167954 11.798870 11.798211 12.284740 1.786066 1.785915 0.000000 8.318467 7.345787 2.992148 7.159479 5.601218 4.938927 7.966542 6.402915 2.196470 6.794321 6.292130 4.554035 9.394825 7.617838 1.104387 7.565271 7.340273 5.711037 5.971915 3.124673 2.561440 9.902300 10.070770 9.468673 8.373376 8.189883 7.430490 0.000000 8.320559 7.347458 2.992072 7.161594 5.602555 4.940072 7.967191 6.403362 2.196516 6.796263 6.293798 4.554911 9.396571 7.615040 1.104388 7.350528 7.554602 5.986449 5.699118 2.561597 3.124714 10.065292 9.912854 9.469526 8.176393 8.379848 7.426931 1.790064 0.000000 9.002284 7.024572 3.790125 7.411994 6.283486 5.003378 8.930023 5.728184 2.169323 7.322965 6.323530 5.032016 10.422635 6.733226 1.105444 8.458316 8.448805 5.173190 5.162727 2.552659 2.552777 10.969477 10.976876 10.612848 7.426053 7.433992 6.355248 1.785913 1.785925 0.000000 C9H15N3S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.31139999999988 AuxInfo=1/0/N:13,14,15,7,8,9,10,11,12,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:30SSSN2N2N2CCCC3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s1s4s5;s2s4s6;s3s5s6;s7;s8;s9;s7;s7;s8;s8;s9;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4631335 0.2508860 0.1637529 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= 8778 NPrTT= 41973 LenC2= 7441 LenP2D= 22180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.84D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 190 190 190 190 190 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1709.09365042436 -1709.09459498150 -0.000944557146 -1709.41890423447 -0.324309252964 -1709.41999041798 -0.001086183514 -1709.45630174343 -0.036311325448 -1709.45813499207 -0.001833248637 -1709.45827359956 -0.000138607498 -1709.45831486167 -0.000041262110 -1709.45831892154 -0.000004059865 -1709.45832077796 -0.000001856421 -1709.45832095037 -0.000000172414 -1709.45832074238 0.000000207999 -1709.45832107164 -0.000000329263 -1709.45832108098 -0.000000009347 -1709.45832108157 -0.000000000587 -1709.45832108162 -0.000000000045 -1709.45832108164 -0.000000000019 -1709.45832108 17 1.703824893098e+03 -6.627071852228e+03 1.918309487240e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940993. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.00D-14 1.08D-09 XBig12= 5.08D+02 1.41D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.00D-14 1.08D-09 XBig12= 1.75D+02 2.42D+00. 90 vectors produced by pass 2 Test12= 1.00D-14 1.08D-09 XBig12= 1.42D+00 1.54D-01. 90 vectors produced by pass 3 Test12= 1.00D-14 1.08D-09 XBig12= 1.14D-03 3.18D-03. 65 vectors produced by pass 4 Test12= 1.00D-14 1.08D-09 XBig12= 1.65D-07 5.17D-05. 13 vectors produced by pass 5 Test12= 1.00D-14 1.08D-09 XBig12= 2.68D-11 4.78D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.08D-09 XBig12= 3.73D-15 8.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 440 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.308 0.414 205.966 -0.061 0.087 91.095 459.261 1.597 404.557 -0.170 0.355 146.801 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1424.400S Fri May 5 13:27:32 2017 -88.10523 -88.10337 -88.10062 -14.02134 -14.01906 -14.01731 -10.01295 -10.01149 -10.00979 -9.93747 -9.93570 -9.92988 -9.90503 -9.90330 -9.89857 -7.70662 -7.70471 -7.70198 -5.72969 -5.72780 -5.72502 -5.72414 -5.72222 -5.71943 -5.71671 -5.71480 -5.71216 -0.95813 -0.84716 -0.84668 -0.74599 -0.74059 -0.73849 -0.68164 -0.68045 -0.66238 -0.59407 -0.58854 -0.55568 -0.54499 -0.53439 -0.51433 -0.45075 -0.42746 -0.41797 -0.41507 -0.41460 -0.40886 -0.40755 -0.36601 -0.35680 -0.35329 -0.34987 -0.33950 -0.33403 -0.33329 -0.33109 -0.32302 -0.31508 -0.31124 -0.30944 -0.29922 -0.28900 -0.28771 -0.22725 -0.22278 -0.21921 -0.21490 -0.21104 -0.07944 -0.07751 -0.01857 -0.00614 0.00156 0.01356 0.03960 0.04863 0.05026 0.08967 0.10136 0.10491 0.10763 0.11343 0.11747 0.14383 0.15355 0.16385 0.16405 0.16518 0.16819 0.17254 0.17870 0.18406 0.18451 0.18762 0.18807 0.19022 0.19316 0.19908 0.23135 0.24267 0.24930 0.25999 0.26018 0.26323 0.26668 0.27535 0.28105 0.28186 0.28492 0.28808 0.28824 0.29916 0.30017 0.33457 0.35393 0.36362 0.36708 0.37687 0.38546 0.38903 0.40814 0.42011 0.42847 0.43888 0.46501 0.47098 0.50017 0.50971 0.53053 0.54933 0.55641 0.56587 0.56650 0.60194 0.61434 0.61911 0.62100 0.63052 0.63523 0.69425 0.69820 0.70587 0.72917 0.74614 0.77423 0.81145 0.81647 0.85359 0.86054 0.89050 0.89883 0.90216 0.92464 0.95944 0.97870 0.98961 1.00677 1.03403 1.04555 1.06068 1.06406 1.06593 1.06857 1.07709 1.09849 1.09991 1.11600 1.14480 1.15649 1.16461 1.26465 1.26636 1.27121 1.31887 1.45023 1.46312 5.10658 5.11834 5.12244 5.12520 5.13145 5.13536 5.22532 5.24827 5.26302 7.35734 7.48593 7.50002 22.42330 22.42881 22.42972 22.50603 22.51960 22.52516 22.61315 22.62460 22.62794 31.46647 31.53063 31.53789 191.59944 191.75290 191.76899 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S S S N N N C C C C C C C C C H H H H H H H H H H H H H H H 0.281239 0.282897 0.271151 0.068869 0.063281 0.061653 -0.577904 -0.575584 -0.573137 -0.357370 -0.340082 -0.324817 -0.663767 -0.662727 -0.662649 0.279213 0.279521 0.270752 0.271005 0.271961 0.272106 0.230302 0.230223 0.226615 0.232182 0.232030 0.224416 0.231581 0.231553 0.225488 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 S S S N N N C C C C C C C C C 0.281239 0.282897 0.271151 0.068869 0.063281 0.061653 -0.019169 -0.033828 -0.029070 -0.357370 -0.340082 -0.324817 0.023373 0.025901 0.025973 0.00000 1.02044805e+00 1.13298510e+00 3.32213132e-03 2.77307843e+02 4.13889050e-01 2.05965852e+02 -6.10460615e-02 8.70199591e-02 9.10949110e+01 -5.4323 -1.4887 -0.0019 -0.0017 0.0004 1.4633 27.5662 31.2004 46.3345 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3488 31.1141 46.2227 62.9604 66.9782 67.8717 76.8171 78.5305 133.5289 135.3158 160.3360 165.1639 201.9160 228.3734 231.3178 235.5624 237.0233 252.3063 293.3298 321.9309 423.1781 427.8480 468.9416 495.1918 610.2589 613.8797 620.4022 624.0549 633.9317 776.6173 777.2770 781.6693 786.2832 792.5944 793.7056 890.5015 994.0494 994.8450 996.0609 1041.8603 1043.8030 1044.8259 1066.6470 1067.8028 1068.2071 1179.7564 1191.4518 1197.9351 1230.8614 1234.7768 1235.1752 1240.8557 1272.0915 1280.6037 1285.2617 1392.5751 1398.8128 1399.5983 1401.4120 1417.0681 1444.5488 1447.5420 1452.7058 1471.6004 1472.2522 1472.5894 1482.1177 1482.7201 1482.8750 2988.1367 2988.3220 2988.8700 3044.5574 3045.5919 3050.8215 3082.7602 3083.1116 3083.1183 3085.6646 3085.7110 3086.3004 3125.4010 3125.6208 3131.1240 3.0597 3.6087 2.6706 2.3725 2.1335 3.5758 2.1849 3.8444 4.2660 13.4418 11.0226 9.5378 6.0386 5.0668 1.1350 1.1285 1.1161 3.8008 3.8294 4.6717 10.4410 11.4785 12.2897 11.2152 12.2005 12.0380 4.7441 4.6659 4.9339 1.1420 1.1176 1.2527 5.0564 12.8076 13.6083 13.9527 1.7970 1.7952 1.8047 1.2125 1.2127 1.2203 2.2721 2.2511 2.2690 11.9563 9.2281 9.0894 1.2325 1.2251 1.2296 4.8248 1.3310 1.3087 1.4904 9.1011 1.2224 1.2172 1.2116 9.3824 1.0859 1.0941 1.0937 1.0392 1.0388 1.0386 1.0482 1.0482 1.0481 1.0356 1.0357 1.0358 1.0590 1.0591 1.0598 1.0977 1.0974 1.0971 1.1014 1.1012 1.1014 1.1080 1.1079 1.1082 0.0013 0.0021 0.0034 0.0055 0.0056 0.0097 0.0076 0.0140 0.0448 0.1450 0.1670 0.1533 0.1451 0.1557 0.0358 0.0369 0.0369 0.1426 0.1941 0.2853 1.1016 1.2380 1.5923 1.6203 2.6771 2.6728 1.0759 1.0706 1.1682 0.4058 0.3978 0.4510 1.8418 4.7404 5.0510 6.5190 1.0462 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