Gaussian 09 GINC-KIMIK2031 CBGUSER 000240597 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.21589999999986 0 1 AuxInfo=1/0/N:12,13,14,15,10,11,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11,12,13)(14,15)/CRV:3.2,4.2,8.1,9.1,10.1,11.1,12.1,13.1/rA:25SSO1O1O1O1N1N1CCCCCC2C2HHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1s2;s1;s2;s10;s11;s7s12;s8s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11032.inp" -scrdir="/scratch/" chk=000240597.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240597 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 9 10 5 6 9 11 14 15 16 17 12 18 19 13 20 21 14 22 23 15 24 25 1.4392 1.4526 1.753 1.7702 1.4482 1.4392 1.7955 1.7525 1.1549 1.155 1.1082 1.1216 1.5294 1.111 1.1108 1.5273 1.1093 1.1295 1.456 1.1233 1.1208 1.4564 1.1215 1.1218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 5 5 5 6 6 9 1 1 1 2 2 16 1 1 1 12 12 18 2 2 2 13 13 20 10 10 10 14 14 22 11 11 11 15 15 24 1 1 1 1 1 1 2 2 2 2 2 2 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 9 10 9 10 10 6 9 11 9 11 11 2 16 17 16 17 17 12 18 19 18 19 19 13 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 120.6368 110.0486 107.6805 105.8508 107.6207 103.7344 119.6074 104.0778 107.8377 107.5327 110.1115 106.8732 119.8329 113.038 108.5882 107.3914 105.2258 100.8213 109.4023 112.1179 112.319 109.3316 109.2452 104.2815 109.7481 112.9649 112.012 110.009 109.5354 102.3452 110.8052 110.6799 110.8651 109.3437 109.2605 105.7497 110.8412 110.6288 110.9204 109.2034 109.065 106.0495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 7 8 7 8 14 15 14 15 12 13 12 13 19 7 19 7 -1 -1 -2 -2 179.8818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0789 180.0107 180.2447 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 3 3 4 4 4 10 10 10 3 3 3 4 4 4 9 9 9 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 9 9 9 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 16 17 2 16 17 2 16 17 12 18 19 12 18 19 12 18 19 1 16 17 1 16 17 1 16 17 13 20 21 13 20 21 13 20 21 14 22 23 14 22 23 14 22 23 15 24 25 15 24 25 15 24 25 106.2849 -125.5237 -14.5301 -25.5913 102.6001 -146.4063 -138.7537 -10.5622 100.4314 -54.5031 -175.9687 66.9864 76.9827 -44.483 -161.5279 -171.1386 67.3957 -49.6492 164.4204 33.701 -73.1059 -67.7443 161.5363 54.7294 50.4618 -80.2575 172.9356 64.3346 -58.8247 -173.7713 -67.7739 169.0667 54.1202 175.7189 52.5596 -62.387 177.2263 55.7485 -61.2757 -59.6402 178.882 61.8578 53.899 -67.5787 175.397 -176.3485 62.3613 -55.0363 -51.4652 -172.7554 69.847 60.2898 -61.0004 -178.398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 150 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 25 25 25 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= 7021 NPrTT= 34796 LenC2= 6124 LenP2D= 19233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.63D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00071 0.00159 0.00238 0.00392 0.00406 0.03003 0.03967 0.04277 0.04552 0.04682 0.04739 0.04919 0.05449 0.05902 0.05931 0.06153 0.06560 0.07254 0.07446 0.07558 0.07918 0.08068 0.08267 0.08362 0.08436 0.08592 0.10724 0.10898 0.11091 0.11240 0.12116 0.12577 0.14819 0.16003 0.16080 0.16251 0.16400 0.17620 0.17870 0.21912 0.22100 0.22472 0.23030 0.23447 0.24051 0.26089 0.28664 0.29478 0.29897 0.31094 0.31242 0.31407 0.31450 0.31503 0.31837 0.32504 0.32562 0.32748 0.33092 0.37445 0.37506 0.41447 0.46677 0.93835 0.95252 0.99150 1.19641 1.31149 RFO step: Lambda=-1.44232452D-08. 1 2 0.00093520 0.00000042 0.00000026 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.07550 3.10219 3.67134 3.69889 3.08835 3.07406 3.71700 3.70168 2.25423 2.25409 2.07895 2.07966 2.91144 2.07919 2.08098 2.90926 2.07924 2.08772 2.78176 2.09196 2.09026 2.78256 2.09030 2.08946 2.12148 1.91818 1.86425 1.85794 1.85432 1.82594 2.12293 1.77380 1.90114 1.89488 1.89232 1.86093 2.00636 1.89015 1.88669 1.84897 1.82582 2.00954 1.85163 1.82593 1.83961 1.98965 1.97292 1.96667 1.86505 1.79757 1.82075 1.99980 1.97441 1.98266 1.91594 1.91820 1.92608 1.91420 1.91166 1.87738 1.90797 1.91951 1.94437 1.91616 1.90444 1.87102 3.13170 3.13972 3.14604 3.14778 1.45660 -2.76322 -0.57518 -0.87181 1.19156 -2.90359 -2.83074 -0.76738 1.42066 -0.91572 -3.02484 1.18095 1.37245 -0.73666 -2.81406 -2.94921 1.22486 -0.85254 2.99797 0.91161 -1.21897 -1.02763 -3.11399 1.03862 1.00792 -1.07844 3.07417 1.78546 -0.32750 -2.40227 -0.55886 -2.67181 1.53659 -2.59611 1.57411 -0.50066 3.08406 0.97725 -1.09046 -1.19935 2.97702 0.90932 1.07645 -1.03037 -3.09807 3.09051 0.98549 -1.08653 -1.21368 2.96449 0.89247 1.09674 -1.00828 -3.08030 0.00000 0.00001 -0.00005 -0.00001 -0.00004 0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00040 0.00002 -0.00004 0.00002 0.00011 0.00019 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00008 0.00013 0.00002 -0.00003 0.00011 -0.00018 0.00005 -0.00006 0.00001 0.00001 -0.00004 0.00003 0.00003 -0.00005 0.00016 -0.00013 -0.00009 0.00008 0.00002 0.00000 -0.00001 0.00003 -0.00004 0.00001 -0.00003 -0.00006 -0.00004 0.00003 0.00007 0.00001 0.00005 -0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00007 -0.00002 -0.00001 -0.00063 -0.00081 -0.00065 -0.00060 -0.00078 -0.00062 -0.00064 -0.00082 -0.00065 0.00031 0.00027 0.00027 0.00031 0.00026 0.00026 0.00024 0.00020 0.00019 -0.00034 -0.00021 -0.00019 -0.00031 -0.00018 -0.00016 -0.00034 -0.00021 -0.00019 0.00016 0.00017 0.00020 0.00011 0.00012 0.00015 0.00010 0.00011 0.00015 -0.00024 -0.00024 -0.00020 -0.00021 -0.00021 -0.00017 -0.00022 -0.00022 -0.00018 -0.00021 -0.00020 -0.00022 -0.00028 -0.00027 -0.00030 -0.00018 -0.00017 -0.00019 -0.00001 0.00001 -0.00009 -0.00001 -0.00003 0.00002 0.00007 0.00011 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00003 -0.00006 0.00001 0.00008 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00007 0.00002 0.00003 0.00005 -0.00003 -0.00003 -0.00005 0.00001 0.00002 -0.00005 0.00000 0.00003 -0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00005 0.00002 0.00004 0.00002 0.00002 -0.00006 0.00001 0.00001 -0.00014 -0.00014 -0.00015 -0.00012 -0.00012 -0.00012 -0.00014 -0.00014 -0.00015 -0.00013 -0.00015 -0.00012 -0.00011 -0.00013 -0.00010 -0.00014 -0.00016 -0.00013 -0.00006 -0.00010 -0.00001 -0.00011 -0.00014 -0.00006 -0.00007 -0.00010 -0.00002 -0.00018 -0.00015 -0.00015 -0.00015 -0.00012 -0.00012 -0.00019 -0.00016 -0.00016 0.00002 0.00002 0.00001 0.00005 0.00005 0.00004 0.00005 0.00006 0.00004 -0.00006 -0.00007 -0.00003 -0.00010 -0.00011 -0.00008 -0.00007 -0.00008 -0.00005 0.00001 0.00004 -0.00049 0.00001 -0.00007 0.00004 0.00018 0.00030 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00005 0.00012 -0.00001 -0.00010 0.00012 -0.00009 0.00004 -0.00010 0.00000 0.00001 -0.00004 0.00011 0.00005 -0.00001 0.00020 -0.00016 -0.00012 0.00003 0.00002 0.00002 -0.00005 0.00003 -0.00002 -0.00001 -0.00007 -0.00007 -0.00003 0.00002 0.00010 0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00077 -0.00095 -0.00079 -0.00072 -0.00090 -0.00074 -0.00078 -0.00096 -0.00080 0.00018 0.00013 0.00015 0.00019 0.00014 0.00016 0.00010 0.00004 0.00006 -0.00040 -0.00031 -0.00020 -0.00042 -0.00032 -0.00022 -0.00041 -0.00031 -0.00020 -0.00002 0.00002 0.00005 -0.00004 0.00000 0.00003 -0.00009 -0.00005 -0.00001 -0.00022 -0.00022 -0.00019 -0.00016 -0.00016 -0.00013 -0.00016 -0.00016 -0.00013 -0.00027 -0.00027 -0.00026 -0.00039 -0.00039 -0.00038 -0.00025 -0.00025 -0.00024 3.07551 3.10224 3.67086 3.69890 3.08828 3.07410 3.71718 3.70198 2.25424 2.25409 2.07894 2.07965 2.91145 2.07919 2.08098 2.90924 2.07924 2.08772 2.78175 2.09197 2.09025 2.78257 2.09031 2.08945 2.12143 1.91830 1.86424 1.85784 1.85444 1.82585 2.12297 1.77370 1.90115 1.89489 1.89228 1.86104 2.00641 1.89014 1.88689 1.84880 1.82570 2.00957 1.85166 1.82596 1.83955 1.98968 1.97290 1.96666 1.86498 1.79750 1.82072 1.99982 1.97451 1.98266 1.91598 1.91817 1.92609 1.91420 1.91166 1.87736 1.90796 1.91950 1.94435 1.91617 1.90446 1.87103 3.13171 3.13972 3.14602 3.14778 1.45583 -2.76417 -0.57597 -0.87253 1.19065 -2.90433 -2.83152 -0.76834 1.41987 -0.91554 -3.02471 1.18109 1.37265 -0.73653 -2.81390 -2.94912 1.22490 -0.85248 2.99756 0.91130 -1.21917 -1.02805 -3.11431 1.03840 1.00752 -1.07874 3.07397 1.78544 -0.32748 -2.40222 -0.55890 -2.67182 1.53662 -2.59620 1.57407 -0.50068 3.08384 0.97703 -1.09065 -1.19951 2.97686 0.90919 1.07628 -1.03053 -3.09820 3.09024 0.98522 -1.08679 -1.21406 2.96410 0.89209 1.09649 -1.00853 -3.08054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000008 0.003998 0.000935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.845304e-08 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 1 1 1 1 2 2 2 2 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 9 10 5 6 9 11 14 15 16 17 12 18 19 13 20 21 14 22 23 15 24 25 1.6275 1.6416 1.9428 1.9574 1.6343 1.6267 1.967 1.9588 1.1929 1.1928 1.1001 1.1005 1.5407 1.1003 1.1012 1.5395 1.1003 1.1048 1.472 1.107 1.1061 1.4725 1.1061 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 9 5 5 5 6 6 9 1 1 1 2 2 16 1 1 1 12 12 18 2 2 2 13 13 20 10 10 10 14 14 22 11 11 11 15 15 24 1 1 1 1 1 1 2 2 2 2 2 2 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 9 10 9 10 10 6 9 11 9 11 11 2 16 17 16 17 17 12 18 19 18 19 19 13 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 121.5517 109.9038 106.8135 106.452 106.2448 104.6186 121.6351 101.6314 108.9275 108.5688 108.4222 106.6233 114.9562 108.2975 108.0991 105.9379 104.6115 115.1384 106.0909 104.6183 105.4016 113.9985 113.0399 112.6819 106.8596 102.993 104.3212 114.5798 113.1254 113.5979 109.7753 109.9048 110.3565 109.6758 109.5299 107.5659 109.3185 109.98 111.4042 109.7881 109.1161 107.2016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 7 8 7 14 15 14 12 13 12 19 7 19 -1 -1 -2 179.4334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8925 180.2548 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 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 9 9 9 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 9 9 9 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 16 17 2 16 17 2 16 17 12 18 19 12 18 19 12 18 19 1 16 17 1 16 17 1 16 17 13 20 21 13 20 21 13 20 21 14 22 23 14 22 23 14 22 23 15 24 25 15 24 25 15 24 83.457 -158.3209 -32.9553 -49.9509 68.2711 -166.3632 -162.1896 -43.9676 81.3981 -52.4671 -173.3106 67.6632 78.6358 -42.2077 -161.2339 -168.9775 70.1791 -48.8472 171.7708 52.2312 -69.8419 -58.8788 -178.4184 59.5084 57.7498 -61.7898 176.1371 102.2994 -18.7642 -137.6402 -32.0201 -153.0837 88.0404 -148.7463 90.1901 -28.6859 176.7035 55.992 -62.4785 -68.7176 170.5709 52.1004 61.6759 -59.0356 -177.5061 177.0732 56.4646 -62.2535 -69.5385 169.8528 51.1347 62.8387 -57.7699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.21589999999986 AuxInfo=1/0/N:12,13,14,15,10,11,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11,12,13)(14,15)/CRV:3.2,4.2,8.1,9.1,10.1,11.1,12.1,13.1/rA:25SSO1O1O1O1N1N1CCCCCC2C2HHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1s2;s1;s2;s10;s11;s7s12;s8s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.070604 0.000000 1.439169 3.910492 0.000000 1.452599 3.116483 2.512350 0.000000 4.185734 1.448172 5.041360 4.398369 0.000000 3.497472 1.439224 3.879209 3.501865 2.495602 0.000000 5.113686 7.764422 5.461648 5.651424 8.412399 8.547480 0.000000 6.553502 5.099895 7.732658 5.402182 5.500260 5.637443 9.893021 0.000000 1.753009 1.795525 2.621834 2.564002 2.566334 2.617678 6.188088 6.275485 0.000000 1.770154 4.337498 2.598476 2.607728 5.121891 5.093222 3.462131 7.310417 2.771275 0.000000 3.459288 1.752484 4.610844 2.775660 2.592919 2.622419 7.707144 3.463416 2.849869 4.513096 0.000000 2.696533 5.633631 3.006152 3.238089 6.563093 6.190815 2.610935 8.154049 4.134624 1.529418 5.652000 0.000000 4.932191 2.685594 5.976303 4.153027 3.099318 3.171653 9.185168 2.611406 4.210315 6.038840 1.527259 7.149312 0.000000 4.015103 6.781264 4.353523 4.557289 7.539849 7.484769 1.154924 9.072618 5.219429 2.457848 6.751341 1.456013 8.245202 0.000000 5.745947 4.001325 6.887876 4.712425 4.409514 4.525892 9.497390 1.155042 5.302463 6.651347 2.456871 7.614900 1.456369 8.618300 0.000000 2.412813 2.375189 3.413620 3.207587 2.601024 3.508608 5.882059 6.449084 1.108204 2.710223 3.205637 4.223513 4.542857 5.051022 5.535365 0.000000 2.363179 2.353671 2.637375 3.441554 2.868081 2.776371 6.604246 7.248113 1.121630 3.339766 3.786780 4.608749 5.003667 5.660938 6.219701 1.718401 0.000000 2.418394 4.386472 3.556469 2.801799 5.028742 5.370018 3.527076 6.728133 3.065294 1.110981 4.241586 2.167570 5.720350 2.708929 6.166767 2.730548 3.853024 0.000000 2.420878 4.646373 2.957424 3.549228 5.196513 5.442889 3.463969 8.091589 2.914175 1.110767 5.125141 2.166293 6.634899 2.662968 7.368484 2.615054 3.187006 1.754116 0.000000 3.600758 2.412176 4.936427 2.974197 2.897741 3.572583 7.170657 3.451887 3.030928 4.215731 1.109259 5.398196 2.173091 6.315802 2.655510 3.021138 4.076898 3.692649 4.807450 0.000000 3.109711 2.414678 4.197847 2.039564 3.567678 2.897706 7.347951 3.544280 3.107184 4.259061 1.129476 5.150647 2.182173 6.337689 2.724126 3.649859 4.073955 4.077120 5.059399 1.744107 0.000000 2.870174 5.925745 2.604402 3.614498 6.922792 6.259540 3.165888 8.852318 4.378537 2.194151 6.170455 1.123290 7.656637 2.113111 8.241818 4.645163 4.622354 3.109395 2.572503 6.087548 5.632053 0.000000 2.921852 5.763297 3.344921 2.938298 6.823614 6.254477 3.163470 7.637368 4.515279 2.194597 5.486963 1.120762 6.908302 2.110130 7.206600 4.723726 5.145770 2.536423 3.106717 5.260717 4.806524 1.789227 0.000000 5.205346 2.922116 6.035141 4.422231 3.509149 2.861715 9.795088 3.163844 4.559743 6.547081 2.190233 7.579777 1.121483 8.788795 2.110259 5.103539 5.206325 6.389534 7.158988 3.107627 2.538043 7.951139 7.308329 0.000000 5.518798 2.861460 6.567810 4.958964 2.715395 3.487876 9.694080 3.159332 4.474512 6.532374 2.194220 7.779567 1.121836 8.803761 2.108759 4.636877 5.155861 6.173497 6.978999 2.599209 3.126743 8.302099 7.660881 1.792177 0.000000 0.7685395 0.2398143 0.2062376 -18.78305 -14.04255 -14.03215 -9.99642 -9.99556 -9.99478 -9.98436 -9.97795 -9.97424 -9.96792 -7.97540 -7.96478 -5.99519 -5.99200 -5.99056 -5.98443 -5.98150 -5.97998 -1.14129 -1.12893 -1.01689 -1.00509 -0.88658 -0.87607 -0.83558 -0.81591 -0.79874 -0.72960 -0.69854 -0.63821 -0.58565 -0.56802 -0.54459 -0.50753 -0.50224 -0.49797 -0.48766 -0.48013 -0.47284 -0.45965 -0.43862 -0.43625 -0.42425 -0.41829 -0.39974 -0.38044 -0.33856 -0.33206 -0.32958 -0.32761 -0.32653 -0.32037 -0.31869 -0.31648 -0.30648 -0.30222 -0.29792 -0.29649 -0.28662 -0.28513 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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 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 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3.215107 4.410911 6.464228 2.181149 7.172392 1.106141 8.591846 2.120029 4.971889 5.071718 6.548934 6.986308 3.125859 2.552512 7.178983 6.872625 0.000000 5.619318 3.013808 6.249828 5.033949 3.536381 3.179905 10.747702 3.202420 4.847307 7.340462 2.198888 8.299679 1.105693 9.640022 2.111179 5.161588 5.488808 7.257267 7.752532 2.555704 3.135230 8.427626 8.082099 1.780311 0.000000 0.7537106 0.2083533 0.1822442 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= 176 176 176 176 176 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 34796 LenC2= 5992 LenP2D= 18531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.01D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1476.91924208143 -1476.54723679241 0.372005289023 -1477.47063046364 -0.923393671229 -1477.45190279884 0.018727664794 -1477.61836197596 -0.166459177112 -1477.71786517088 -0.099503194926 -1477.72132833670 -0.003463165822 -1477.72313442747 -0.001806090770 -1477.72320699885 -0.000072571373 -1477.72321106913 -0.000004070280 -1477.72324014882 -0.000029079691 -1477.72323899242 0.000001156398 -1477.72324062127 -0.000001628846 -1477.72324061273 0.000000008538 -1477.72324065197 -0.000000039245 -1477.72324065315 -0.000000001175 -1477.72324065334 -0.000000000193 -1477.72324065337 -0.000000000025 -1477.72324065337 -0.000000000006 -1477.72324065 19 1.475700392479e+03 -6.073331805647e+03 1.824596890069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.90733215e-01 5.52682713e-01 -8.47051358e-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 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.005672303 0.099832112 -0.070096975 0.073534510 0.064450560 0.084173090 0.098929373 -0.171985304 -0.034553319 -0.096441508 0.018434269 0.158214432 -0.074538597 0.098238222 -0.148834740 -0.037487969 -0.196787200 0.020381300 0.060236411 0.061008477 -0.002786435 -0.025046379 0.044474902 0.068526699 0.023795497 0.021885533 -0.079130125 0.040740275 0.060366704 -0.009481720 -0.004985026 0.031547531 0.081476884 0.003855152 -0.019429955 0.014711892 -0.018927499 -0.009819659 -0.016492636 -0.053882110 -0.055080090 0.003117685 0.022381436 -0.040388952 -0.062043712 -0.001977362 0.001190039 0.010979132 -0.005633617 -0.000906942 0.010923397 -0.006261785 -0.008492568 0.001823231 -0.003910841 -0.009390947 0.001095103 -0.000081419 -0.003305526 -0.011510871 -0.005083170 -0.001413219 -0.020243643 -0.003992532 0.008565118 0.000632794 0.002258389 0.001395206 -0.007569999 0.003391605 0.007860482 -0.000229915 0.003454862 -0.002248792 0.006918451 0.196787200 0.055898538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1477.89242494946 -1477.89243858199 -0.000013632529 -1477.89243661419 0.000001967806 -1477.89243881835 -0.000002204166 -1477.89243882771 -0.000000009351 -1477.89243884893 -0.000000021225 -1477.89243885084 -0.000000001912 -1477.89243885123 -0.000000000389 -1477.89243885131 -0.000000000077 -1477.89243885131 -0.000000000005 -1477.89243885 10 1.472611164366e+03 -5.905393502944e+03 1.743592169666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 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 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 -88.337430 -88.329412 -18.807804 -18.806252 -18.801459 -18.800124 -14.049588 -14.038281 -10.020635 -10.011734 -9.997283 -9.993544 -9.985368 -9.984947 -9.974463 -7.929724 -7.921564 -5.949465 -5.947818 -5.946783 -5.941347 -5.939838 -5.938420 -1.012823 -1.003652 -0.920542 -0.914010 -0.872216 -0.860929 -0.802529 -0.789491 -0.769569 -0.709085 -0.678410 -0.627129 -0.598796 -0.533156 -0.516821 -0.504706 -0.493512 -0.492681 -0.477613 -0.475264 -0.453935 -0.450202 -0.432948 -0.432124 -0.427674 -0.414151 -0.407318 -0.392624 -0.334068 -0.329685 -0.323735 -0.323138 -0.318811 -0.312409 -0.297043 -0.289136 -0.283649 -0.279435 -0.277334 -0.275417 -0.270809 -0.268198 -0.141641 -0.125809 -0.092855 -0.081051 -0.069312 -0.055829 -0.046105 -0.038540 -0.030872 -0.028675 -0.021589 -0.010198 0.030254 0.043790 0.051720 0.072752 0.083198 0.086546 0.094996 0.100745 0.112162 0.126109 0.138108 0.152135 0.165468 0.173487 0.183330 0.190840 0.200961 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-0.06427 0.07066 0.03267 -0.14952 0.00108 -0.04264 -0.38059 -0.03885 -0.20742 0.05034 0.18937 -0.75637 -1.68824 1.02002 -0.70362 -0.28650 0.15728 -0.07386 0.54043 -0.82682 -1.93069 0.89533 -1.00624 1.35573 -0.43392 -0.50315 -0.02274 0.38015 0.35609 -0.30150 0.14774 -0.54842 0.16744 -0.11580 0.09096 -0.09942 -0.05294 -0.14837 0.08573 0.03476 -0.02845 -0.15694 0.02934 -0.00514 0.05406 -0.00504 -0.08472 0.00020 -0.02851 -0.00311 -0.02476 -0.01798 0.03566 0.01684 0.00487 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 0.74105 1.22737 0.97763 1.00605 1.13825 0.59239 1.79747 1.79697 1.79663 0.20974 0.20837 0.20953 0.69922 0.70704 0.69087 0.48116 0.31736 0.44570 0.74105 1.22735 0.97781 1.00579 1.14282 0.58745 1.79611 1.79706 1.79767 0.21046 0.20849 0.20880 0.67599 0.70646 0.71045 0.52158 0.33366 0.39935 1.13290 0.85887 0.98230 1.02889 1.19681 0.83155 1.22042 0.48539 0.28102 0.49562 1.13286 0.85895 0.97448 1.02652 1.12732 1.12973 1.00569 0.45374 0.46599 0.38932 1.13290 0.85889 0.98102 1.02323 1.16620 1.15602 0.92638 0.47393 0.46863 0.33283 1.13290 0.85888 0.98182 1.02906 1.21522 0.83173 1.20365 0.49113 0.28026 0.48679 1.16048 0.82957 0.95868 0.75488 1.01173 0.87063 0.81382 0.16422 0.20598 0.21721 1.16047 0.82958 0.95799 0.75363 0.85045 0.87393 0.97370 0.20776 0.20695 0.17769 1.17452 0.81393 0.72776 0.86182 0.77211 0.97084 0.83860 0.13876 0.21166 0.17126 1.17444 0.81408 0.73307 0.75634 0.77199 0.90205 0.93195 0.11328 0.20064 0.16204 1.17443 0.81400 0.73202 0.79322 0.91108 0.86748 0.82958 0.15179 0.15461 0.15934 1.17419 0.81430 0.72489 0.65164 0.83392 0.95305 0.92083 0.04945 0.14986 0.10716 1.17420 0.81431 0.72610 0.64586 0.89917 0.92898 0.87898 0.08643 0.12813 0.10355 1.17464 0.81385 0.78530 0.32451 0.90528 0.81671 0.78780 0.12156 0.18925 0.21337 1.17464 0.81385 0.78548 0.32545 0.80651 0.82201 0.87946 0.19813 0.18497 0.14071 0.49678 0.20606 0.49350 0.16872 0.50331 0.20309 0.50393 0.20940 0.50317 0.19654 0.49093 0.16350 0.49538 0.20510 0.49852 0.20978 0.49501 0.19997 0.50059 0.21915 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 S S O O O O N N C C C C C C C H H H H H H H H H H 0.957197 0.951619 -0.513762 -0.564592 -0.520015 -0.511442 0.012804 0.007844 -0.681279 -0.559884 -0.587564 -0.379286 -0.385700 -0.132272 -0.131226 0.297167 0.337778 0.293592 0.286665 0.300295 0.345569 0.299514 0.291702 0.305022 0.280252 0.00000 7.36254093e-01 8.81001935e-01 -1.01546805e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8714 2.2393 -2.5811 3.8959 -136.0279 -116.4833 -121.5584 -2.8813 0.7822 -8.3942 -11.3380 8.2065 3.1315 -2.8813 0.7822 -8.3942 -124.6176 23.1826 13.5074 5.1469 -94.5816 -58.5387 100.9659 -19.4966 0.7714 20.4164 -7742.7527 -659.5857 -1446.1098 -428.6963 49.7011 -164.8158 -181.4764 -64.8532 -173.0614 -1250.4550 -1479.8465 -330.9433 -225.6074 -36.8525 18.9356 0 -1477.8924389 9.163E-9 1.624E-5 -8.4295436,6.1013658,2.3281778,-2.1421589,0.581546,-6.2409187 C01 [X(C7H10N2O4S2)] 0.7362541 0.8810019 -1.015468 @ -0.000009693 0.000007848 -0.000048759 0.000005314 0.000039683 -0.000074004 0.000002941 0.000005235 -0.000006410 -0.000012418 -0.000001569 0.000005900 0.000019293 -0.000001832 0.000034007 -0.000003114 -0.000037206 0.000002960 0.000000998 0.000000182 0.000009971 -0.000003216 -0.000010819 0.000001819 0.000038697 -0.000002330 0.000042881 -0.000012043 -0.000007615 0.000006638 -0.000019920 0.000020936 0.000036086 0.000004192 0.000001077 0.000003083 -0.000001901 -0.000002147 -0.000008704 -0.000004786 -0.000003700 0.000008537 -0.000000951 -0.000010970 -0.000003082 -0.000004025 0.000006375 0.000001479 -0.000002721 0.000012631 -0.000007279 0.000002162 0.000002084 0.000006242 0.000000377 0.000004601 0.000003059 0.000001040 -0.000001093 -0.000000596 -0.000001948 -0.000006029 -0.000000928 -0.000001404 -0.000003373 -0.000001555 -0.000001219 -0.000006726 0.000004131 0.000002101 -0.000006059 -0.000008693 0.000002244 0.000000816 -0.000006783 240.21589999999986 AuxInfo=1/0/N:12,13,14,15,10,11,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11,12,13)(14,15)/CRV:3.2,4.2,8.1,9.1,10.1,11.1,12.1,13.1/rA:25SSO1O1O1O1N1N1CCCCCC2C2HHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1s2;s1;s2;s10;s11;s7s12;s8s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000240597 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H10N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21589999999986 0 1 AuxInfo=1/0/N:12,13,14,15,10,11,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11,12,13)(14,15)/CRV:3.2,4.2,8.1,9.1,10.1,11.1,12.1,13.1/rA:25SSO1O1O1O1N1N1CCCCCC2C2HHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1s2;s1;s2;s10;s11;s7s12;s8s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-548.inp" -scrdir="/scratch/" chk=000240597-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 000240597 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000111 0.000041 0.058343 0.020282 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.265423e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1211.2977403468 186 424 186 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 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 0 240.21589999999986 AuxInfo=1/0/N:12,13,14,15,10,11,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11,12,13)(14,15)/CRV:3.2,4.2,8.1,9.1,10.1,11.1,12.1,13.1/rA:25SSO1O1O1O1N1N1CCCCCC2C2HHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1s2;s1;s2;s10;s11;s7s12;s8s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.296667 0.000000 1.627484 3.995913 0.000000 1.641610 3.539489 2.853000 0.000000 4.577798 1.634283 5.350402 4.927252 0.000000 3.686960 1.626725 3.720146 4.041543 2.847094 0.000000 5.302664 8.380587 5.660395 5.905330 9.245005 8.927516 0.000000 6.542993 5.308449 7.394913 5.219983 6.135089 5.629205 10.928736 0.000000 1.942791 1.966953 2.928482 2.876772 2.799285 2.924548 6.540982 6.527360 0.000000 1.957371 4.885713 2.884946 2.885123 5.823753 5.525752 3.495320 7.992159 3.086299 0.000000 3.781521 1.958846 4.812180 3.102179 2.929980 2.915011 8.667563 3.488808 3.148091 5.306189 0.000000 2.806530 6.064350 3.155997 3.441220 7.184135 6.438255 2.664899 8.611489 4.410476 1.540669 6.331059 0.000000 4.842854 2.820718 5.537116 4.066402 3.761374 3.036415 9.890153 2.665269 4.390916 6.562228 1.539516 7.418476 0.000000 4.161766 7.317813 4.517460 4.777017 8.284299 7.801213 1.192890 9.870869 5.534310 2.464794 7.597678 1.472046 8.771712 0.000000 5.691961 4.169059 6.494081 4.550184 5.038521 4.457839 10.393637 1.192812 5.515876 7.267835 2.457262 7.990862 1.472469 9.301887 0.000000 2.515307 2.503517 3.805485 3.151458 2.891285 3.811284 6.418875 6.623469 1.100134 3.093722 3.281855 4.569948 4.722735 5.514003 5.699543 0.000000 2.512764 2.484382 2.967836 3.786057 3.024453 3.078533 6.700422 7.469781 1.100508 3.436555 4.063673 4.708716 5.163132 5.745943 6.404156 1.857429 0.000000 2.475667 4.974787 3.765188 2.896694 5.779316 5.878800 3.711047 7.680279 3.276872 1.100261 5.108780 2.227803 6.472453 2.845984 7.042997 2.932118 3.845890 0.000000 2.487745 5.031897 3.114266 3.757489 5.766173 5.661389 3.620479 8.756177 3.089151 1.101207 5.801179 2.216827 7.087681 2.777249 7.943745 3.105072 3.101359 1.832393 0.000000 4.432107 2.452929 5.635399 3.784913 2.808599 3.725887 8.992333 3.718209 3.518816 5.691219 1.100285 6.846883 2.233816 7.996762 2.851625 3.324471 4.436394 5.316068 6.131725 0.000000 3.079561 2.475522 4.233252 2.086919 3.689341 3.310045 7.778148 3.627848 2.994889 4.534027 1.104775 5.425695 2.219598 6.698467 2.780000 3.124171 4.021156 4.319165 5.183653 1.845095 0.000000 2.912487 6.152803 2.648079 3.790979 7.351131 6.257511 3.213333 8.936617 4.574252 2.181852 6.621351 1.107016 7.575233 2.118904 8.249280 4.967640 4.690640 3.122731 2.557461 7.260982 5.771777 0.000000 2.983416 6.187066 3.459757 3.063819 7.425347 6.544051 3.211090 8.008667 4.758691 2.186955 6.126102 1.106116 7.116902 2.116379 7.506957 4.905256 5.251194 2.536920 3.123283 6.677747 5.119262 1.785521 0.000000 4.603927 2.935974 4.992233 3.943196 4.160589 2.574911 9.751460 3.215107 4.410911 6.464228 2.181149 7.172391 1.106141 8.591845 2.120029 4.971889 5.071718 6.548934 6.986308 3.125859 2.552513 7.178983 6.872625 0.000000 5.619317 3.013808 6.249828 5.033949 3.536381 3.179905 10.747702 3.202419 4.847307 7.340462 2.198888 8.299679 1.105694 9.640022 2.111179 5.161588 5.488808 7.257268 7.752532 2.555704 3.135230 8.427625 8.082098 1.780311 0.000000 C7H10N2O4S2 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 0 240.21589999999986 AuxInfo=1/0/N:12,13,14,15,10,11,9,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11,12,13)(14,15)/CRV:3.2,4.2,8.1,9.1,10.1,11.1,12.1,13.1/rA:25SSO1O1O1O1N1N1CCCCCC2C2HHHHHHHHHH/rB:;s1;s1;s2;s2;;;s1s2;s1;s2;s10;s11;s7s12;s8s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7537107 0.2083533 0.1822442 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= 7021 NPrTT= 34796 LenC2= 5992 LenP2D= 18531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.01D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1476.97357097000 -1476.94848516922 0.025085800774 -1474.18895884186 2.759526327361 -1476.61100447441 -2.422045632549 -1476.85423322087 -0.243228746462 -1477.74286779314 -0.888634572270 -1477.84533854608 -0.102470752935 -1477.85929946418 -0.013960918098 -1477.88650617997 -0.027206715798 -1477.89165621565 -0.005150035675 -1477.89227758877 -0.000621373116 -1477.89238391422 -0.000106325454 -1477.89241238674 -0.000028472520 -1477.89242314542 -0.000010758684 -1477.89242502696 -0.000001881536 -1477.89240635969 0.000018667275 -1477.89240639590 -0.000000036213 -1477.89240626456 0.000000131337 -1477.89240653583 -0.000000271266 -1477.89240655894 -0.000000023117 -1477.89240656021 -0.000000001270 -1477.89240656031 -0.000000000095 -1477.89240656036 -0.000000000054 -1477.89240656035 0.000000000015 -1477.89240656037 -0.000000000019 -1477.89240656 25 1.472611310199e+03 -5.905393748646e+03 1.743592291539e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509293. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.01D-14 1.28D-09 XBig12= 4.05D+02 1.22D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.01D-14 1.28D-09 XBig12= 3.14D+02 4.21D+00. 75 vectors produced by pass 2 Test12= 1.01D-14 1.28D-09 XBig12= 1.59D+00 1.77D-01. 75 vectors produced by pass 3 Test12= 1.01D-14 1.28D-09 XBig12= 2.80D-03 1.42D-02. 66 vectors produced by pass 4 Test12= 1.01D-14 1.28D-09 XBig12= 4.89D-07 7.12D-05. 11 vectors produced by pass 5 Test12= 1.01D-14 1.28D-09 XBig12= 3.30D-11 7.89D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.28D-09 XBig12= 8.60D-15 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 380 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.181 -2.898 142.571 -2.829 -1.297 118.233 354.464 -8.351 327.865 4.712 -11.560 323.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1135.700S 2018-01-25T03:09:33.000+01:00 -88.33742 -88.32941 -18.80780 -18.80626 -18.80145 -18.80012 -14.04959 -14.03828 -10.02063 -10.01174 -9.99729 -9.99354 -9.98538 -9.98495 -9.97446 -7.92972 -7.92156 -5.94946 -5.94781 -5.94678 -5.94134 -5.93983 -5.93842 -1.01282 -1.00365 -0.92054 -0.91401 -0.87222 -0.86093 -0.80253 -0.78949 -0.76957 -0.70908 -0.67841 -0.62713 -0.59879 -0.53316 -0.51682 -0.50471 -0.49351 -0.49268 -0.47761 -0.47526 -0.45393 -0.45020 -0.43295 -0.43212 -0.42767 -0.41415 -0.40732 -0.39262 -0.33407 -0.32969 -0.32374 -0.32314 -0.31881 -0.31241 -0.29704 -0.28913 -0.28365 -0.27944 -0.27733 -0.27542 -0.27081 -0.26819 -0.14164 -0.12581 -0.09284 -0.08105 -0.06930 -0.05582 -0.04611 -0.03854 -0.03087 -0.02868 -0.02159 -0.01018 0.03026 0.04379 0.05173 0.07275 0.08320 0.08654 0.09500 0.10075 0.11217 0.12611 0.13810 0.15216 0.16544 0.17348 0.18332 0.19086 0.20096 0.20910 0.22235 0.22723 0.23922 0.24940 0.25685 0.27683 0.28282 0.29573 0.29688 0.31033 0.32077 0.35309 0.36421 0.37332 0.37822 0.38850 0.41038 0.43437 0.44432 0.46941 0.47535 0.49714 0.53297 0.55082 0.56316 0.57863 0.58695 0.58852 0.60360 0.60785 0.62041 0.64726 0.66978 0.68328 0.69387 0.70815 0.71914 0.73662 0.74890 0.76769 0.78050 0.80008 0.80376 0.80642 0.81488 0.84030 0.85078 0.86398 0.89647 0.90976 0.94389 0.96087 0.96795 1.02419 1.03188 1.07875 1.08672 1.11974 1.14878 1.18395 1.24671 1.26452 1.28730 1.30460 1.31130 1.35483 1.44238 1.45612 4.99928 5.03327 5.05938 5.09658 5.12628 5.17120 7.23814 7.28797 22.38366 22.39873 22.45593 22.49950 22.53075 22.58424 22.59485 31.44717 31.45859 41.35925 41.37233 41.38965 41.39868 191.46434 191.51701 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 S S O O O O N N C C C C C C C H H H H H H H H H H 0.957292 0.951658 -0.513805 -0.564636 -0.520031 -0.511475 0.012859 0.007864 -0.681211 -0.559915 -0.587421 -0.379331 -0.385765 -0.132345 -0.131272 0.297142 0.337763 0.293610 0.286665 0.300265 0.345537 0.299532 0.291731 0.305036 0.280255 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 O O O O N N C C C C C C C 0.957292 0.951658 -0.513805 -0.564636 -0.520031 -0.511475 0.012859 0.007864 -0.046307 0.020359 0.058380 0.211932 0.199526 -0.132345 -0.131272 0.00000 7.17601111e-01 -6.99058892e-01 -1.16012811e+00 2.13181321e+02 -2.89761753e+00 1.42570660e+02 -2.82890402e+00 -1.29701641e+00 1.18232941e+02 -10.5521 -3.3694 0.0018 0.0026 0.0032 3.2815 11.6589 14.8382 32.6990 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 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 11.4935 14.5588 32.6711 38.9398 56.5046 66.2921 80.7933 94.9944 132.1509 161.0970 167.3306 172.1788 189.2118 194.6572 238.3094 245.5875 255.7455 322.6391 328.8464 362.3517 370.7237 374.3828 414.8561 449.7127 473.0330 539.9898 552.5254 593.3697 610.0924 753.5838 777.6359 782.3052 793.8329 809.5721 903.5429 918.1055 934.0139 941.6751 986.9303 1002.0329 1038.1717 1040.9676 1081.0494 1135.5592 1138.2653 1156.3917 1225.3571 1249.2151 1278.6132 1282.8355 1309.0388 1331.7365 1333.1680 1409.4390 1428.7095 1450.2460 1456.5810 2205.1681 2205.6076 2999.8785 3002.6266 3010.0670 3054.7614 3057.2534 3064.0056 3067.7394 3135.8818 3155.6653 3185.5039 12.0552 5.1908 4.0849 9.4700 3.2533 3.6951 6.4740 5.5800 5.9400 6.9292 6.3995 9.2196 9.3702 8.5611 3.2214 4.9694 3.2548 10.5852 10.1037 7.0108 3.7285 3.7199 6.3287 7.3361 11.3969 8.9301 7.6684 5.6950 6.6974 2.0088 1.4159 1.2677 5.2454 6.3136 3.7202 4.3557 5.0327 3.9437 1.7707 1.9302 3.9006 3.7640 1.1941 1.1589 1.1661 1.1678 1.1833 1.1650 1.1253 1.1254 1.0798 1.3438 1.3557 1.0984 1.0894 1.0791 1.0783 12.4269 12.4312 1.0630 1.0589 1.0581 1.0542 1.0511 1.1018 1.1019 1.1076 1.1127 1.1168 0.0009 0.0006 0.0026 0.0085 0.0061 0.0096 0.0249 0.0297 0.0611 0.1060 0.1056 0.1610 0.1976 0.1911 0.1078 0.1766 0.1254 0.6492 0.6438 0.5424 0.3019 0.3072 0.6417 0.8741 1.5025 1.5342 1.3793 1.1814 1.4687 0.6721 0.5045 0.4571 1.9475 2.4380 1.7894 2.1632 2.5868 2.0604 1.0162 1.1419 2.4769 2.4031 0.8222 0.8805 0.8901 0.9201 1.0468 1.0711 1.0840 1.0912 1.0902 1.4042 1.4197 1.2857 1.3101 1.3371 1.3479 35.6037 35.6303 5.6363 5.6248 5.6484 5.7963 5.7884 6.0946 6.1100 6.4175 6.5284 6.6772 0.0238 2.0209 2.2316 1.6514 12.0410 12.6914 3.4583 4.8544 9.6155 10.5268 11.6527 7.2278 1.9328 15.8560 6.8414 5.6577 1.6874 13.9813 21.5137 22.4494 0.8108 1.5229 0.7881 9.2329 2.4868 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