Gaussian 09 GINC-KIMIK2073 CBGUSER 000294546 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.2156 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17573.inp" -scrdir="/scratch/" chk=000294546.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294546 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 32 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 5 4 6 4 11 12 13 14 7 15 16 8 17 18 9 19 20 10 21 22 23 24 25 26 27 28 1.8298 1.8246 1.8298 1.8246 1.5106 1.1076 1.1076 1.1076 1.1076 1.5247 1.1047 1.1047 1.5247 1.1047 1.1047 1.5284 1.1104 1.1104 1.5284 1.1104 1.1104 1.096 1.0964 1.096 1.096 1.0964 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 4 4 11 2 2 2 3 3 13 1 1 1 7 7 15 2 2 2 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 23 23 24 8 8 8 26 26 27 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 4 11 12 11 12 12 3 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 102.0736 102.0736 105.6381 109.7878 109.7914 112.1373 112.1365 107.3495 105.6382 109.7909 109.7883 112.1363 112.1373 107.3496 106.3577 110.1419 110.1448 111.4198 111.4201 107.3843 106.3577 110.1438 110.1429 111.4203 111.4197 107.3842 111.0363 110.4503 110.4512 109.4784 109.4783 105.8083 111.0363 110.4515 110.45 109.4781 109.4787 105.8082 111.7534 110.9597 111.7536 107.3095 107.5192 107.3092 111.7534 110.9597 111.7536 107.3092 107.5192 107.3094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 3 6 6 6 4 4 4 1 1 1 11 11 11 12 12 12 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 5 5 5 4 4 4 6 6 6 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 4 11 12 7 15 16 3 13 14 8 17 18 2 13 14 2 13 14 2 13 14 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 179.9517 -58.9452 58.8476 -179.9872 59.1454 -59.1179 179.9569 58.8532 -58.9398 179.9892 59.1201 -59.1431 179.9954 -60.4367 60.4301 60.4308 179.9987 -59.1345 -60.436 59.132 179.9988 179.9877 -58.3639 58.3387 -59.9698 61.6786 178.3812 59.9414 -178.4102 -61.7075 -179.9805 -58.3316 58.3709 -59.9354 61.7135 178.4161 59.9758 -178.3753 -61.6728 60.271 179.9998 -60.2717 -61.9439 57.7849 177.5134 -177.5129 -57.7841 61.9443 60.2774 -179.9942 -60.2654 -61.9389 57.7895 177.5183 -177.5079 -57.7795 61.9494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 25462 LenC2= 4607 LenP2D= 14193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.66D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00230 0.00230 0.00390 0.00390 0.00439 0.00439 0.00625 0.03674 0.03674 0.04729 0.04897 0.04965 0.05016 0.05017 0.05244 0.05244 0.05513 0.05523 0.05550 0.05550 0.05650 0.05719 0.05781 0.08184 0.08217 0.10365 0.11051 0.11108 0.11165 0.12085 0.12085 0.13549 0.13549 0.13627 0.13627 0.15825 0.16000 0.16000 0.16000 0.16000 0.16118 0.16408 0.21895 0.21987 0.22033 0.22033 0.22081 0.23413 0.23900 0.24106 0.24272 0.25000 0.28783 0.29567 0.29917 0.30104 0.31427 0.32019 0.32557 0.32557 0.32557 0.32609 0.32856 0.32856 0.32857 0.33006 0.33169 0.33170 0.33170 0.33460 0.34080 0.34123 0.34123 0.34123 0.34140 0.34603 RFO step: Lambda=-6.76705636D-06. 1 2 3 0.00200262 0.00000407 0.00000000 0.00000234 0.00000185 0.00000185 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 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 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 3.58770 3.58551 3.58770 3.58551 2.89755 2.08621 2.08618 2.08621 2.08618 2.91114 2.08874 2.08873 2.91114 2.08873 2.08874 2.92159 2.09193 2.09199 2.92159 2.09199 2.09192 2.09056 2.08856 2.09054 2.09054 2.08856 2.09056 1.71539 1.71538 1.89913 1.88982 1.89000 1.93640 1.93626 1.91100 1.89913 1.88979 1.89003 1.93636 1.93630 1.91100 1.91631 1.88541 1.88552 1.93582 1.93577 1.90360 1.91631 1.88553 1.88540 1.93575 1.93584 1.90360 1.94801 1.90758 1.90759 1.91682 1.91649 1.86547 1.94801 1.90758 1.90759 1.91646 1.91684 1.86547 1.93999 1.93431 1.93979 1.88249 1.88238 1.88249 1.93977 1.93431 1.94001 1.88250 1.88238 1.88249 3.14062 -1.03625 1.03437 3.13508 1.02198 -1.03499 3.14137 1.03513 -1.03550 -3.13512 1.03497 -1.02200 3.14151 -1.06434 1.06392 1.06413 3.14146 -1.01346 -1.06414 1.01319 3.14146 3.13872 -1.02068 1.01534 -1.06200 1.06180 3.09781 1.05614 -3.10325 -1.06723 -3.13834 -1.01500 1.02102 -1.05576 1.06758 3.10360 1.06238 -3.09747 -1.06145 1.04827 3.14153 -1.04852 -1.07017 1.02309 3.11623 -3.11669 -1.02343 1.06970 1.04858 -3.14148 -1.04821 -1.06962 1.02351 3.11678 -3.11614 -1.02301 1.07026 0.00028 0.00022 0.00028 0.00022 -0.00128 -0.00002 -0.00002 -0.00002 -0.00002 -0.00075 -0.00005 -0.00005 -0.00075 -0.00005 -0.00005 -0.00004 0.00003 0.00004 -0.00004 0.00004 0.00003 -0.00012 -0.00013 -0.00012 -0.00012 -0.00013 -0.00012 0.00004 0.00004 0.00023 -0.00010 -0.00011 0.00000 0.00001 -0.00004 0.00023 -0.00010 -0.00011 0.00000 0.00001 -0.00004 0.00007 -0.00005 -0.00004 0.00003 0.00002 -0.00004 0.00007 -0.00004 -0.00005 0.00002 0.00003 -0.00004 0.00007 0.00001 0.00002 -0.00003 -0.00004 -0.00003 0.00007 0.00002 0.00001 -0.00004 -0.00003 -0.00003 0.00006 0.00007 0.00005 -0.00008 -0.00004 -0.00007 0.00005 0.00007 0.00006 -0.00007 -0.00004 -0.00008 0.00000 0.00008 -0.00008 0.00000 -0.00004 0.00005 0.00000 -0.00008 0.00008 0.00000 -0.00005 0.00004 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00005 0.00005 0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00005 0.00005 0.00004 0.00003 0.00064 0.00081 0.00064 0.00081 -0.00019 -0.00010 -0.00010 -0.00010 -0.00010 -0.00009 -0.00011 -0.00011 -0.00009 -0.00011 -0.00011 0.00006 -0.00004 -0.00003 0.00006 -0.00003 -0.00004 -0.00011 -0.00007 -0.00011 -0.00011 -0.00007 -0.00011 -0.00113 -0.00113 0.00005 -0.00069 -0.00069 0.00035 0.00034 0.00060 0.00005 -0.00069 -0.00069 0.00035 0.00034 0.00060 0.00020 -0.00077 -0.00076 0.00039 0.00039 0.00051 0.00020 -0.00076 -0.00077 0.00039 0.00039 0.00051 -0.00017 0.00001 0.00002 -0.00001 -0.00003 0.00019 -0.00017 0.00002 0.00001 -0.00003 -0.00001 0.00019 -0.00008 0.00005 -0.00008 0.00006 0.00001 0.00006 -0.00008 0.00005 -0.00008 0.00006 0.00001 0.00005 -0.00001 0.00003 -0.00004 -0.00019 -0.00031 -0.00007 0.00002 -0.00002 0.00005 0.00019 0.00006 0.00030 0.00000 -0.00061 0.00061 0.00061 0.00000 0.00122 -0.00061 -0.00122 0.00000 -0.00009 -0.00021 0.00004 -0.00068 -0.00079 -0.00054 0.00049 0.00037 0.00062 0.00009 -0.00004 0.00021 -0.00048 -0.00061 -0.00036 0.00068 0.00055 0.00080 -0.00006 -0.00001 0.00004 0.00005 0.00010 0.00014 -0.00017 -0.00012 -0.00007 -0.00004 0.00001 0.00006 0.00007 0.00011 0.00016 -0.00014 -0.00010 -0.00005 0.00131 0.00102 0.00131 0.00102 -0.00417 -0.00003 -0.00004 -0.00003 -0.00004 -0.00257 -0.00009 -0.00011 -0.00257 -0.00011 -0.00009 -0.00015 0.00010 0.00012 -0.00015 0.00012 0.00010 -0.00025 -0.00031 -0.00025 -0.00025 -0.00031 -0.00025 0.00003 0.00003 0.00110 -0.00026 -0.00032 0.00013 0.00014 -0.00079 0.00110 -0.00025 -0.00033 0.00013 0.00014 -0.00079 0.00030 -0.00013 0.00000 0.00016 0.00019 -0.00053 0.00030 -0.00001 -0.00013 0.00019 0.00016 -0.00053 0.00049 0.00038 0.00044 -0.00017 -0.00025 -0.00094 0.00049 0.00044 0.00038 -0.00025 -0.00018 -0.00094 0.00041 0.00021 0.00039 -0.00050 -0.00008 -0.00049 0.00040 0.00021 0.00041 -0.00049 -0.00008 -0.00050 -0.00103 -0.00038 -0.00165 0.00120 0.00091 0.00160 0.00107 0.00041 0.00168 -0.00124 -0.00164 -0.00095 -0.00001 0.00045 -0.00038 -0.00046 0.00000 -0.00082 0.00036 0.00082 0.00000 -0.00048 -0.00012 -0.00078 -0.00035 0.00001 -0.00065 -0.00078 -0.00042 -0.00108 0.00043 0.00074 0.00008 0.00073 0.00104 0.00038 0.00030 0.00061 -0.00005 0.00005 -0.00018 -0.00039 -0.00064 -0.00086 -0.00108 0.00075 0.00053 0.00032 0.00039 0.00017 -0.00005 -0.00032 -0.00054 -0.00076 0.00107 0.00086 0.00063 0.00195 0.00183 0.00195 0.00183 -0.00436 -0.00013 -0.00014 -0.00013 -0.00014 -0.00266 -0.00020 -0.00022 -0.00266 -0.00021 -0.00020 -0.00009 0.00006 0.00009 -0.00009 0.00009 0.00006 -0.00035 -0.00039 -0.00036 -0.00035 -0.00039 -0.00035 -0.00111 -0.00111 0.00115 -0.00095 -0.00102 0.00047 0.00048 -0.00020 0.00115 -0.00094 -0.00102 0.00047 0.00048 -0.00020 0.00050 -0.00091 -0.00077 0.00055 0.00057 -0.00002 0.00050 -0.00077 -0.00090 0.00057 0.00055 -0.00002 0.00032 0.00040 0.00045 -0.00019 -0.00028 -0.00075 0.00032 0.00046 0.00040 -0.00027 -0.00019 -0.00075 0.00033 0.00026 0.00031 -0.00045 -0.00007 -0.00043 0.00031 0.00026 0.00033 -0.00043 -0.00007 -0.00045 -0.00103 -0.00036 -0.00169 0.00101 0.00060 0.00153 0.00108 0.00040 0.00173 -0.00106 -0.00158 -0.00065 -0.00001 -0.00017 0.00023 0.00015 0.00000 0.00040 -0.00025 -0.00040 0.00000 -0.00057 -0.00032 -0.00073 -0.00103 -0.00078 -0.00120 -0.00029 -0.00005 -0.00046 0.00053 0.00070 0.00029 0.00025 0.00042 0.00001 0.00098 0.00116 0.00075 -0.00001 -0.00018 -0.00035 -0.00060 -0.00077 -0.00093 0.00059 0.00041 0.00025 0.00034 0.00018 0.00001 -0.00026 -0.00042 -0.00060 0.00092 0.00076 0.00059 3.58964 3.58734 3.58964 3.58734 2.89319 2.08608 2.08604 2.08608 2.08604 2.90848 2.08854 2.08851 2.90848 2.08851 2.08854 2.92150 2.09199 2.09208 2.92150 2.09208 2.09199 2.09021 2.08817 2.09019 2.09019 2.08817 2.09021 1.71428 1.71428 1.90028 1.88887 1.88899 1.93687 1.93674 1.91080 1.90028 1.88885 1.88901 1.93683 1.93678 1.91080 1.91681 1.88450 1.88475 1.93637 1.93634 1.90358 1.91681 1.88476 1.88450 1.93633 1.93638 1.90358 1.94833 1.90798 1.90805 1.91664 1.91621 1.86472 1.94833 1.90804 1.90799 1.91619 1.91665 1.86472 1.94032 1.93457 1.94010 1.88205 1.88231 1.88206 1.94009 1.93457 1.94034 1.88207 1.88231 1.88204 3.13959 -1.03661 1.03268 3.13609 1.02258 -1.03346 -3.14073 1.03552 -1.03377 -3.13618 1.03339 -1.02265 3.14150 -1.06451 1.06416 1.06428 3.14145 -1.01306 -1.06439 1.01278 3.14145 3.13815 -1.02100 1.01461 -1.06302 1.06101 3.09662 1.05585 -3.10330 -1.06769 -3.13781 -1.01430 1.02131 -1.05551 1.06801 3.10361 1.06336 -3.09631 -1.06070 1.04826 3.14135 -1.04887 -1.07077 1.02232 3.11529 -3.11611 -1.02302 1.06995 1.04892 -3.14130 -1.04820 -1.06987 1.02309 3.11619 -3.11522 -1.02225 1.07084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001283 0.000160 0.006256 0.002004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.005610e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 5 4 6 4 11 12 13 14 7 15 16 8 17 18 9 19 20 10 21 22 23 24 25 26 27 28 1.8985 1.8974 1.8985 1.8974 1.5333 1.104 1.104 1.104 1.104 1.5405 1.1053 1.1053 1.5405 1.1053 1.1053 1.546 1.107 1.107 1.546 1.107 1.107 1.1063 1.1052 1.1063 1.1063 1.1052 1.1063 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0008|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 3 4 1 1 1 4 4 11 2 2 2 3 3 13 1 1 1 7 7 15 2 2 2 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 23 23 24 8 8 8 26 26 27 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 4 11 12 11 12 12 3 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 98.2845 98.2843 108.8122 108.2787 108.2892 110.9474 110.9397 109.4921 108.8124 108.277 108.2908 110.9453 110.9418 109.4921 109.7966 108.0261 108.0321 110.9143 110.9117 109.0685 109.7967 108.0328 108.0254 110.9106 110.9152 109.0685 111.6128 109.2964 109.2969 109.826 109.8066 106.8834 111.6127 109.2964 109.2969 109.8053 109.8271 106.8836 111.1534 110.8279 111.1419 107.8588 107.8524 107.8589 111.1408 110.8279 111.1544 107.8591 107.8525 107.8586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 5 5 5 3 3 3 6 6 6 4 4 4 1 1 1 11 11 11 12 12 12 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 5 5 5 4 4 4 6 6 6 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 4 11 12 7 15 16 3 13 14 8 17 18 2 13 14 2 13 14 2 13 14 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 179.9445 -59.373 59.265 179.627 58.5551 -59.3005 -180.0126 59.3083 -59.3296 -179.6292 59.2992 -58.5565 179.9954 -60.9824 60.9583 60.9699 179.9922 -58.0671 -60.9708 58.0514 179.9921 179.8352 -58.4804 58.1747 -60.848 60.8365 177.4916 60.5124 -177.8031 -61.1481 -179.8135 -58.155 58.5003 -60.4905 61.1679 177.8233 60.8697 -177.4718 -60.8165 60.0614 179.9966 -60.0757 -61.3163 58.6189 178.5466 -178.5734 -58.6382 61.2895 60.0792 -179.9936 -60.058 -61.2845 58.6427 178.5784 -178.5416 -58.6144 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 0 160.2156 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.319244 0.000000 1.829841 2.668453 0.000000 2.668450 1.829843 1.510646 0.000000 1.824578 5.502751 2.841496 4.165132 0.000000 5.502748 1.824577 4.165133 2.841496 6.968701 0.000000 2.687157 6.846197 4.186908 5.326734 1.524711 8.168226 0.000000 6.846195 2.687156 5.326736 4.186909 8.168227 1.524712 9.461847 0.000000 4.097439 8.017491 5.358233 6.646170 2.516738 9.470408 1.528449 10.684958 0.000000 8.017490 4.097438 6.646172 5.358234 9.470409 2.516740 10.684958 1.528449 11.978415 0.000000 2.438714 2.869829 1.107594 2.183992 3.006798 4.483411 4.417609 5.487133 5.427061 6.866783 0.000000 2.438760 2.869865 1.107588 2.183977 3.005950 4.482891 4.416883 5.486790 5.425960 6.866351 1.784700 0.000000 2.869866 2.438756 2.183977 1.107590 4.482859 3.005995 5.486665 4.417036 6.866123 5.426246 3.116255 2.554557 0.000000 2.869819 2.438720 2.183989 1.107591 4.483437 3.006754 5.487250 4.417459 6.867002 5.426779 2.554603 3.116251 1.784701 0.000000 2.436705 5.541940 3.011677 4.403834 1.104686 7.098509 2.185247 8.204630 2.785463 9.555848 2.756285 3.281537 4.957951 4.627098 0.000000 2.436740 5.541353 3.011465 4.403202 1.104679 7.097347 2.185245 8.203599 2.785238 9.554626 3.282463 2.755168 4.625681 4.957891 1.780410 0.000000 5.541684 2.436727 4.403670 3.011471 7.098320 1.104682 8.204463 2.185251 9.555783 2.785196 4.626987 4.957827 3.281291 2.756024 7.175359 7.391638 0.000000 5.541601 2.436717 4.403366 3.011670 7.097534 1.104683 8.203760 2.185244 9.554685 2.785509 4.958019 4.625797 2.755431 3.282711 7.392001 7.173041 1.780409 0.000000 2.850404 7.053878 4.472132 5.449344 2.177346 8.252251 1.110407 9.596332 2.168186 10.751898 4.612849 4.943175 5.668463 5.382826 2.547395 3.105398 8.138842 8.329855 0.000000 2.850179 7.053257 4.471850 5.448608 2.177358 8.251026 1.110408 9.595260 2.168185 10.750586 4.943580 4.612246 5.381474 5.668014 3.105406 2.547597 8.328927 8.136904 1.771383 0.000000 7.053487 2.850115 5.448942 4.471828 8.251817 2.177363 9.595960 1.110408 10.751568 2.168183 5.382291 5.668142 4.943042 4.612474 8.138569 8.329193 2.547646 3.105406 9.693861 9.853473 0.000000 7.053645 2.850465 5.449015 4.472155 8.251465 2.177343 9.595632 1.110407 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74102 1.22740 0.97695 1.00914 1.06706 0.86138 1.78846 1.79573 1.81291 0.21236 0.21165 0.20900 0.57409 0.66259 0.88141 0.28687 0.53271 0.95550 0.74102 1.22740 0.97695 1.00914 1.06706 0.86138 1.78846 1.79573 1.81291 0.21236 0.21165 0.20900 0.57409 0.66260 0.88140 0.28687 0.53272 0.95548 1.17426 0.81421 0.71527 0.76886 0.83062 0.88560 0.95718 0.06488 0.14076 0.28459 1.17426 0.81421 0.71527 0.76886 0.83062 0.88560 0.95718 0.06488 0.14076 0.28459 1.17429 0.81422 0.72069 0.75155 0.83812 0.88252 0.94636 0.07547 0.13506 0.30770 1.17429 0.81422 0.72069 0.75155 0.83812 0.88253 0.94636 0.07547 0.13507 0.30769 1.17427 0.81431 0.72313 0.60428 0.84667 0.88628 0.93131 0.03911 0.13802 0.18088 1.17427 0.81431 0.72313 0.60428 0.84667 0.88628 0.93131 0.03911 0.13802 0.18087 1.17423 0.81435 0.72657 0.67346 0.88834 0.90618 0.92437 0.16422 0.19380 0.22040 1.17423 0.81435 0.72657 0.67345 0.88834 0.90619 0.92437 0.16422 0.19380 0.22039 0.50754 0.22750 0.50754 0.22752 0.50753 0.22752 0.50754 0.22749 0.51110 0.24066 0.51110 0.24067 0.51110 0.24067 0.51110 0.24066 0.51085 0.27075 0.51084 0.27075 0.51084 0.27075 0.51085 0.27075 0.51445 0.27293 0.51442 0.26139 0.51445 0.27292 0.51445 0.27292 0.51442 0.26139 0.51445 0.27293 0.0000 0.0000 -0.0026 0.0026 -67.6705 -80.8745 -80.2681 6.1073 -0.0891 0.0159 8.6005 -4.6035 -3.9970 6.1073 -0.0891 0.0159 0.0378 -0.0234 -0.0295 0.0165 -0.0092 -0.0228 0.0145 -0.0080 -0.0037 0.0111 -6350.0532 -304.1766 -143.9746 -48.5912 -2.3409 9.8596 1.6746 -4.2042 1.0388 -1157.1405 -1126.7185 -67.9706 0.4135 -0.7905 15.6664 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 0 160.2156 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.530296 0.000000 1.898528 2.798734 0.000000 2.798732 1.898528 1.533315 0.000000 1.897368 5.649808 2.870974 4.265157 0.000000 5.649800 1.897368 4.265155 2.870969 7.107531 0.000000 2.820116 7.079677 4.281023 5.537278 1.540510 8.408233 0.000000 7.079671 2.820118 5.537277 4.281020 8.408233 1.540510 9.778860 0.000000 4.238118 8.177783 5.418984 6.810734 2.553020 9.660047 1.546039 10.954394 0.000000 8.177773 4.238118 6.810731 5.418979 9.660045 2.553020 10.954392 1.546040 12.212772 0.000000 2.477477 2.991159 1.103972 2.186357 2.993311 4.596283 4.443477 5.735517 5.417721 7.074894 0.000000 2.477614 2.991047 1.103957 2.186248 2.992401 4.595990 4.446641 5.732291 5.418590 7.073274 1.802999 0.000000 2.991243 2.477453 2.186330 1.103972 4.595871 2.992642 5.735177 4.442957 7.074443 5.417092 3.105906 2.528842 0.000000 2.990957 2.477636 2.186274 1.103957 4.596401 2.993056 5.732630 4.447152 7.073725 5.419203 2.529004 3.105779 1.802999 0.000000 2.473797 5.605358 2.981448 4.423195 1.105314 7.163709 2.193297 8.383604 2.821139 9.690288 2.683509 3.229197 4.990024 4.655490 0.000000 2.473878 5.613474 2.988910 4.428435 1.105308 7.169522 2.193260 8.388537 2.818410 9.695103 3.240929 2.690312 4.657101 4.995413 1.800468 0.000000 5.613690 2.473887 4.428784 2.988901 7.170269 1.105307 8.389223 2.193245 9.695989 2.818217 4.658115 4.995370 3.240006 2.690990 7.170651 7.398731 0.000000 5.605123 2.473789 4.422841 2.981446 7.162960 1.105315 8.382917 2.193309 9.689405 2.821327 4.990069 4.654474 2.682810 3.230109 7.386011 7.168875 1.800468 0.000000 2.970770 7.322575 4.577416 5.692699 2.173867 8.527637 1.107000 9.938599 2.185548 11.044894 4.644309 4.982319 5.953016 5.673015 2.529899 3.099598 8.364004 8.547532 0.000000 2.967937 7.327146 4.580731 5.694391 2.173899 8.530097 1.107034 9.940676 2.185325 11.046604 4.982332 4.654542 5.677474 5.949048 3.099583 2.531909 8.555326 8.360227 1.778425 0.000000 7.327192 2.967749 5.694494 4.580615 8.530546 2.173894 9.941098 1.107035 11.047195 2.185310 5.677927 5.948985 4.981754 4.654774 8.361361 8.555312 2.532015 3.099583 10.062887 10.220930 0.000000 7.322523 2.970967 5.692599 4.577533 8.527191 2.173873 9.938182 1.106998 11.044311 2.185562 5.953086 5.672566 4.644073 4.982896 8.547551 8.362873 3.099596 2.529791 10.216065 10.062212 1.778427 0.000000 4.580754 8.216394 5.541148 6.978686 2.820339 9.774395 2.201930 11.009066 1.106276 12.312161 5.315999 5.610146 7.402330 7.181933 2.637616 3.186718 9.770430 9.926979 2.550149 3.111580 10.990601 11.131381 0.000000 5.016910 9.165216 6.379363 7.706361 3.515595 10.573922 2.197009 11.911966 1.105218 13.124903 6.418908 6.421559 7.907594 7.905371 3.832429 3.830456 10.564863 10.558808 2.527445 2.527289 12.031708 12.029050 1.787533 0.000000 4.578617 8.220328 5.543731 6.979829 2.820272 9.776308 2.201778 11.010744 1.106267 12.313448 5.615232 5.319430 7.181072 7.402828 3.190931 2.634510 9.935332 9.764984 3.111615 2.549524 11.136113 10.989386 1.788308 1.787527 0.000000 8.220378 4.578484 6.979913 5.543643 9.776704 2.820283 11.011135 2.201764 12.313984 1.106266 7.181725 7.402484 5.614438 5.319960 9.766436 9.934849 2.634309 3.191240 10.990367 11.135783 2.549457 3.111613 12.382355 13.190751 12.512037 0.000000 9.165207 5.016912 7.706359 6.379360 10.573920 3.515594 11.911964 2.197010 13.124904 1.105218 7.908009 7.904958 6.418337 6.422118 10.559647 10.564021 3.830322 3.832558 12.029608 12.031143 2.527299 2.527434 13.189049 14.064758 13.190226 1.787528 0.000000 8.216319 4.580886 6.978594 5.541224 9.773991 2.820326 11.008668 2.201944 12.311623 1.106277 7.402674 7.181278 5.315449 5.610924 9.927458 9.768972 3.186405 2.637813 11.131700 10.989608 3.111580 2.550212 12.508447 13.188521 12.381175 1.788309 1.787532 0.000000 5.1619992 0.2057344 0.1998765 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= 143 144 144 144 144 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 5460 NPrTT= 25462 LenC2= 4561 LenP2D= 13932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.71D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1110.85679545853 -1110.93575376769 -0.078958309164 -1111.14186757060 -0.206113802903 -1111.14284615074 -0.000978580143 -1111.14523355167 -0.002387400928 -1111.14526108609 -0.000027534429 -1111.14526686302 -0.000005776921 -1111.14539704874 -0.000130185724 -1111.14539718198 -0.000000133242 -1111.14539714253 0.000000039452 -1111.14539723577 -0.000000093241 -1111.14539723637 -0.000000000598 -1111.14539723644 -0.000000000076 -1111.14539723645 0.000000000000 -1111.14539724 14 1.107750679690e+03 -3.980323820952e+03 1.082593894427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39263485e-06 -1.68149171e-05 -1.01557984e-03 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 16 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000388856 0.024631924 -0.000414956 -0.000389951 -0.024631271 0.000446985 -0.003586715 -0.012678147 0.000220334 0.003587046 0.012677335 -0.000209989 -0.007095551 -0.010596850 0.000173842 0.007096155 0.010596942 -0.000185632 -0.008234094 0.004446551 -0.000073280 0.008233615 -0.004446589 0.000070563 -0.006090114 0.000634761 -0.000023355 0.006089523 -0.000635050 0.000019379 0.002212572 0.002369069 -0.000030921 0.002222986 0.002369343 -0.000043840 -0.002208218 -0.002374169 0.000027008 -0.002226810 -0.002363930 0.000040044 -0.000889039 0.000677796 0.001769697 -0.000892971 0.000622426 -0.001799258 0.000898099 -0.000620170 0.001796543 0.000883954 -0.000680431 -0.001772381 0.001887873 -0.002063654 -0.000656586 0.001891436 -0.002026345 0.000724863 -0.001892747 0.002025390 -0.000725710 -0.001886679 0.002065093 0.000655507 0.000525651 -0.003572676 0.005615095 -0.005092438 0.003287900 -0.000062377 0.000552658 -0.003744780 -0.005495034 -0.000547315 0.003750291 0.005491246 0.005092910 -0.003288192 0.000061233 -0.000530691 0.003567432 -0.005619020 0.024631924 0.005434919 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1111.15539459981 -1111.15591276632 -0.000518166511 -1111.15590671378 0.000006052544 -1111.15591793777 -0.000011223995 -1111.15601079749 -0.000092859721 -1111.15601080836 -0.000000010866 -1111.15601085606 -0.000000047699 -1111.15601096342 -0.000000107367 -1111.15601096691 -0.000000003489 -1111.15601096692 -0.000000000009 -1111.15601096694 -0.000000000019 -1111.15601097 11 1.107165211389e+03 -3.946100583257e+03 1.065842347268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74105 1.22735 0.97765 1.00896 1.06876 0.88394 1.78773 1.79438 1.81289 0.21278 0.21220 0.20927 0.55969 0.63956 0.87772 0.32612 0.54269 0.97164 0.74105 1.22735 0.97765 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0.51031 0.27966 0.51047 0.26729 0.51031 0.27970 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 S S C C C C C C C C H H H H H H H H H H H H H H H H H H 0.145627 0.145627 -0.605490 -0.605488 -0.614135 -0.614134 -0.340117 -0.340117 -0.669795 -0.669795 0.259987 0.259918 0.259968 0.259938 0.244468 0.244668 0.244660 0.244476 0.216382 0.216220 0.216218 0.216384 0.209997 0.222240 0.210027 0.210030 0.222240 0.209995 0.00000 -1.83754726e-06 -1.62059191e-05 -8.16113914e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0021 0.0021 -65.5297 -82.1717 -80.3357 6.6873 -0.1264 0.0516 10.4826 -6.1593 -4.3233 6.6873 -0.1264 0.0516 0.0364 -0.0234 -0.0016 0.0168 -0.0090 -0.0155 0.0145 -0.0079 0.0049 0.0089 -6549.7589 -343.7645 -144.7849 -16.4761 -4.0488 43.6123 2.4045 -6.3666 1.9800 -1225.4165 -1178.4311 -75.6762 0.8979 -1.3943 28.1297 0 -1111.156011 7.733E-9 3.318E-4 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-0.000125699 0.000002941 -0.000061840 0.000068487 0.000100363 0.000061828 -0.000068408 -0.000100339 -0.000069111 0.000125720 -0.000002974 0.000062922 -0.000066143 0.000101086 160.2156 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000294546 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H18S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.2156 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17980.inp" -scrdir="/scratch/" chk=000294546-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294546 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 32 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001429 0.000334 0.016173 0.004846 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.019688e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 661.9370298133 152 336 152 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.2156 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.530295 0.000000 1.898528 2.798734 0.000000 2.798732 1.898527 1.533315 0.000000 1.897368 5.649807 2.870973 4.265156 0.000000 5.649800 1.897368 4.265154 2.870969 7.107531 0.000000 2.820117 7.079677 4.281023 5.537278 1.540511 8.408233 0.000000 7.079671 2.820118 5.537277 4.281020 8.408232 1.540510 9.778860 0.000000 4.238118 8.177783 5.418984 6.810734 2.553021 9.660047 1.546039 10.954394 0.000000 8.177774 4.238119 6.810732 5.418979 9.660045 2.553021 10.954392 1.546041 12.212773 0.000000 2.477477 2.991158 1.103972 2.186356 2.993310 4.596282 4.443477 5.735517 5.417721 7.074894 0.000000 2.477614 2.991047 1.103957 2.186248 2.992400 4.595989 4.446641 5.732290 5.418590 7.073274 1.802998 0.000000 2.991243 2.477453 2.186330 1.103973 4.595871 2.992641 5.735177 4.442957 7.074444 5.417093 3.105905 2.528842 0.000000 2.990957 2.477636 2.186274 1.103957 4.596400 2.993057 5.732630 4.447152 7.073725 5.419204 2.529003 3.105778 1.802999 0.000000 2.473797 5.605358 2.981449 4.423195 1.105314 7.163709 2.193297 8.383604 2.821139 9.690289 2.683509 3.229197 4.990025 4.655490 0.000000 2.473878 5.613474 2.988910 4.428435 1.105308 7.169522 2.193260 8.388537 2.818410 9.695104 3.240929 2.690312 4.657101 4.995413 1.800469 0.000000 5.613690 2.473887 4.428784 2.988901 7.170268 1.105307 8.389223 2.193245 9.695989 2.818217 4.658114 4.995370 3.240005 2.690990 7.170651 7.398731 0.000000 5.605123 2.473789 4.422840 2.981446 7.162960 1.105315 8.382917 2.193310 9.689405 2.821328 4.990069 4.654474 2.682809 3.230109 7.386011 7.168875 1.800469 0.000000 2.970770 7.322574 4.577416 5.692698 2.173867 8.527636 1.106999 9.938598 2.185548 11.044894 4.644308 4.982319 5.953016 5.673014 2.529898 3.099597 8.364003 8.547531 0.000000 2.967937 7.327146 4.580731 5.694391 2.173899 8.530097 1.107034 9.940676 2.185326 11.046605 4.982332 4.654543 5.677474 5.949048 3.099583 2.531908 8.555326 8.360226 1.778425 0.000000 7.327193 2.967750 5.694494 4.580615 8.530546 2.173894 9.941098 1.107035 11.047196 2.185310 5.677927 5.948985 4.981755 4.654774 8.361362 8.555313 2.532015 3.099584 10.062887 10.220931 0.000000 7.322524 2.970968 5.692599 4.577533 8.527191 2.173874 9.938182 1.106998 11.044312 2.185562 5.953086 5.672566 4.644073 4.982897 8.547552 8.362873 3.099597 2.529792 10.216065 10.062213 1.778427 0.000000 4.580753 8.216393 5.541148 6.978685 2.820339 9.774395 2.201929 11.009065 1.106275 12.312161 5.315999 5.610146 7.402330 7.181933 2.637616 3.186718 9.770429 9.926978 2.550149 3.111580 10.990601 11.131381 0.000000 5.016909 9.165215 6.379363 7.706360 3.515595 10.573921 2.197009 11.911965 1.105217 13.124904 6.418908 6.421559 7.907594 7.905370 3.832428 3.830455 10.564862 10.558807 2.527445 2.527288 12.031709 12.029050 1.787533 0.000000 4.578617 8.220327 5.543731 6.979828 2.820272 9.776307 2.201777 11.010744 1.106267 12.313449 5.615232 5.319430 7.181072 7.402827 3.190931 2.634509 9.935332 9.764983 3.111614 2.549524 11.136113 10.989386 1.788308 1.787526 0.000000 8.220378 4.578484 6.979913 5.543643 9.776704 2.820283 11.011135 2.201765 12.313984 1.106266 7.181725 7.402484 5.614438 5.319960 9.766436 9.934849 2.634309 3.191240 10.990367 11.135783 2.549457 3.111613 12.382355 13.190750 12.512036 0.000000 9.165208 5.016913 7.706360 6.379360 10.573920 3.515595 11.911965 2.197011 13.124905 1.105218 7.908009 7.904959 6.418337 6.422119 10.559648 10.564022 3.830323 3.832559 12.029608 12.031143 2.527299 2.527434 13.189049 14.064758 13.190226 1.787528 0.000000 8.216319 4.580886 6.978593 5.541224 9.773990 2.820326 11.008668 2.201944 12.311623 1.106277 7.402673 7.181277 5.315448 5.610923 9.927458 9.768972 3.186404 2.637813 11.131699 10.989608 3.111580 2.550213 12.508446 13.188521 12.381174 1.788308 1.787532 0.000000 C8H18S2 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 0 160.2156 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28SSCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2;s5;s6;s7;s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 5.1620005 0.2057344 0.1998765 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= 5460 NPrTT= 25462 LenC2= 4561 LenP2D= 13932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.71D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1110.87538924955 -1110.94182693014 -0.066437680590 -1111.14996920683 -0.208142276685 -1111.15135978026 -0.001390573429 -1111.15584796161 -0.004488181354 -1111.15590312271 -0.000055161096 -1111.15590850291 -0.000005380204 -1111.15600770804 -0.000099205128 -1111.15600775138 -0.000000043337 -1111.15600773375 0.000000017629 -1111.15600786648 -0.000000132729 -1111.15600786679 -0.000000000308 -1111.15600786695 -0.000000000164 -1111.15600786696 -0.000000000010 -1111.15600787 14 1.107165228794e+03 -3.946100656001e+03 1.065842389527e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 402653184 MDV= 334952181 LenX= 334952181 LenY= 334928636 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69410004. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.80D-15 1.15D-09 XBig12= 1.81D+02 6.67D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.80D-15 1.15D-09 XBig12= 1.82D+01 9.76D-01. 84 vectors produced by pass 2 Test12= 5.80D-15 1.15D-09 XBig12= 1.71D-01 5.84D-02. 83 vectors produced by pass 3 Test12= 5.80D-15 1.15D-09 XBig12= 7.16D-05 1.32D-03. 34 vectors produced by pass 4 Test12= 5.80D-15 1.15D-09 XBig12= 2.77D-09 9.47D-06. 3 vectors produced by pass 5 Test12= 5.80D-15 1.15D-09 XBig12= 6.39D-14 4.94D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 372 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.657 -1.740 104.748 -0.034 -0.003 85.153 247.380 1.765 190.346 -0.095 -0.052 140.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT649.200S 2018-04-17T12:17:09.000+02:00 -88.06602 -88.06602 -9.92522 -9.92513 -9.92001 -9.92001 -9.89993 -9.89993 -9.88781 -9.88781 -7.66689 -7.66688 -5.69042 -5.69042 -5.68593 -5.68593 -5.67537 -5.67537 -0.74527 -0.72849 -0.70992 -0.67133 -0.63742 -0.59480 -0.55634 -0.52768 -0.52061 -0.51838 -0.42503 -0.41863 -0.41160 -0.39445 -0.38219 -0.37349 -0.35951 -0.35383 -0.35286 -0.34878 -0.32437 -0.31764 -0.30511 -0.30364 -0.29161 -0.29090 -0.27744 -0.26721 -0.26424 -0.18436 -0.17651 -0.00884 0.00611 0.02351 0.06715 0.08188 0.09348 0.09877 0.10346 0.12043 0.12455 0.13743 0.14676 0.15430 0.15736 0.16358 0.16772 0.17034 0.17347 0.17610 0.17838 0.18509 0.19428 0.19655 0.20735 0.21404 0.22546 0.22861 0.24525 0.27464 0.27554 0.27647 0.27999 0.28479 0.29096 0.30405 0.30760 0.30957 0.30960 0.32367 0.33210 0.34014 0.34476 0.35968 0.39371 0.40920 0.42218 0.45318 0.45819 0.46427 0.50598 0.54877 0.58462 0.60742 0.61611 0.64068 0.67734 0.70408 0.78295 0.83091 0.85253 0.85547 0.90171 0.92939 0.93623 0.95225 0.97559 0.98740 1.01013 1.02118 1.03686 1.04628 1.05137 1.06658 1.08040 1.08122 1.08392 1.10311 1.11563 1.13027 1.15136 1.18881 1.19566 1.29337 1.34421 1.37623 5.15445 5.15831 5.16379 5.17205 5.29561 5.31161 7.37023 7.40952 22.47652 22.50766 22.53878 22.60334 22.60633 22.63370 22.64873 22.65003 191.60089 191.65316 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 S S C C C C C C C C H H H H H H H H H H H H H H H H H H 0.145629 0.145630 -0.605487 -0.605485 -0.614139 -0.614137 -0.340117 -0.340118 -0.669797 -0.669796 0.259986 0.259918 0.259966 0.259938 0.244467 0.244667 0.244659 0.244475 0.216382 0.216221 0.216220 0.216384 0.209999 0.222241 0.210028 0.210030 0.222241 0.209996 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S C C C C C C C C 0.145629 0.145630 -0.085583 -0.085582 -0.125004 -0.125004 0.092486 0.092485 -0.027529 -0.027529 0.00000 -2.24924174e-06 -1.01234756e-06 8.15550458e-04 1.95656983e+02 -1.73998206e+00 1.04748096e+02 -3.40366287e-02 -2.87037658e-03 8.51528937e+01 -13.4839 -3.7732 -2.3648 -0.0043 -0.0031 -0.0004 6.0173 40.2755 40.7818 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.0171 40.2755 40.7817 42.0839 54.0905 90.3183 92.2565 102.6789 102.8375 182.8027 206.9395 227.0963 227.1680 278.7325 312.2751 349.8959 363.4836 663.6499 696.5598 707.2533 751.1916 751.9052 758.7020 783.1344 858.6431 861.4029 899.4500 899.7164 950.5797 1043.1912 1043.5003 1045.6930 1047.0451 1050.1048 1101.3955 1102.3378 1108.8692 1212.5327 1216.1111 1216.4546 1237.4361 1259.9448 1262.9368 1286.1605 1286.3981 1295.3742 1336.0713 1337.8749 1391.5440 1391.5745 1452.1291 1453.2031 1461.9065 1462.8107 1476.0113 1476.0803 1478.5485 1478.5526 1485.9257 1485.9378 2975.4126 2975.4875 2989.7948 2989.9377 2998.3641 2998.4146 3008.8704 3015.6549 3036.4045 3036.4081 3064.9993 3065.2031 3071.9593 3076.7328 3076.7560 3082.2223 3082.3302 3098.0188 4.4170 2.3395 2.4139 2.6969 1.7418 4.8503 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