Gaussian 09 GINC-KIMIK2124 CBGUSER 000077513 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.1933 0 1 AuxInfo=1/0/N:6,3,4,5,1,2/E:(2,3,4)/rA:18SSiCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24373.inp" -scrdir="/scratch/" chk=000077513.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 28 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 27.9769284 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 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 2 6 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 2.1629 1.8056 1.8588 1.8613 1.8591 1.0942 1.0944 1.0944 1.0942 1.0944 1.0943 1.0943 1.0945 1.0944 1.0933 1.0933 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 7 7 8 2 2 2 10 10 11 2 2 2 13 13 14 1 1 1 16 16 17 1 2 2 2 2 2 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 6 3 4 5 4 5 5 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 104.7194 108.3393 107.4199 108.3098 110.7456 111.1614 110.7276 111.3588 111.1708 110.7448 107.9623 107.6825 107.7638 111.3507 110.669 111.1704 107.6819 108.0343 107.7808 111.1814 110.8267 111.1542 107.7916 107.9464 107.7902 110.8273 110.8272 109.1093 109.4067 108.2897 108.3074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 2 2 2 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 4 5 16 17 18 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 59.9983 -59.6791 -179.319 61.1661 -60.5065 -179.6811 -61.8939 58.5408 178.3127 55.6751 176.1098 -64.1183 179.2107 -60.3546 59.4173 62.6847 -177.5785 -57.8357 -55.4457 64.2911 -175.9661 -179.2306 -59.4938 60.249 59.7131 179.5814 -60.5702 178.6262 -61.5055 58.343 -57.8279 62.0404 -178.1112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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 18 18 18 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= 2346 NPrTT= 10600 LenC2= 2295 LenP2D= 7462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.86D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00292 0.00863 0.01297 0.01309 0.02763 0.05987 0.06131 0.06145 0.06201 0.06205 0.06212 0.06281 0.07357 0.09770 0.10306 0.12312 0.14173 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16048 0.16181 0.16325 0.16562 0.17001 0.18640 0.21888 0.21955 0.22299 0.24524 0.27164 0.34179 0.34309 0.34311 0.34315 0.34318 0.34323 0.34329 0.34332 0.34430 0.34466 0.34571 0.36643 RFO step: Lambda=-6.29219355D-08. 1 2 3 0.00186705 0.00000279 0.00000000 0.00000269 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 4.31676 3.58323 3.60921 3.60943 3.60234 2.08859 2.08668 2.09172 2.08851 2.09153 2.08678 2.08678 2.09027 2.08683 2.08118 2.08107 2.07976 1.76867 1.90847 1.90576 1.80296 1.93602 1.95279 1.95262 1.94493 1.92729 1.93329 1.88540 1.88080 1.89024 1.94406 1.93372 1.92709 1.88108 1.88551 1.89053 1.93438 1.93075 1.93522 1.88771 1.88644 1.88766 1.93295 1.93303 1.84851 1.92856 1.90955 1.90942 1.07220 -1.04900 -3.12926 1.06633 -1.07970 3.13497 -1.07313 1.02236 3.11633 1.02968 3.12517 -1.06404 -3.05965 -0.96416 1.12981 1.07691 -3.11249 -1.01802 -1.02751 1.06627 -3.12244 3.06173 -1.12767 0.96680 1.05609 -3.13331 -1.03904 3.10697 -1.08244 1.01183 -0.99151 1.10227 -3.08664 -0.00003 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00006 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00037 0.00010 -0.00001 0.00002 -0.00002 -0.00007 -0.00005 0.00007 -0.00007 0.00008 -0.00005 -0.00005 0.00005 -0.00003 -0.00002 -0.00003 -0.00002 -0.00028 0.00064 0.00027 0.00088 -0.00035 -0.00069 -0.00060 0.00048 0.00032 -0.00075 0.00007 -0.00003 -0.00010 0.00057 -0.00077 0.00034 -0.00013 0.00009 -0.00010 0.00035 -0.00064 0.00030 -0.00004 0.00013 -0.00010 -0.00011 -0.00009 -0.00020 0.00022 0.00002 0.00015 0.00090 0.00077 0.00087 -0.00087 -0.00101 -0.00103 0.00264 0.00327 0.00286 0.00317 0.00379 0.00339 0.00158 0.00221 0.00180 -0.00207 -0.00238 -0.00278 -0.00282 -0.00312 -0.00353 -0.00117 -0.00148 -0.00188 0.00057 0.00033 -0.00002 0.00151 0.00126 0.00091 0.00004 -0.00021 -0.00056 0.00006 0.00027 0.00002 0.00001 0.00003 0.00003 0.00004 0.00000 0.00003 0.00001 0.00003 0.00003 -0.00001 0.00003 -0.00003 -0.00002 0.00001 -0.00016 0.00007 0.00011 -0.00005 -0.00007 -0.00005 0.00000 0.00004 -0.00005 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00007 0.00000 0.00004 -0.00001 -0.00004 0.00011 -0.00005 0.00003 -0.00006 0.00001 -0.00006 -0.00007 0.00012 -0.00005 0.00007 0.00000 0.00015 0.00011 0.00009 0.00015 0.00032 0.00028 0.00032 0.00031 0.00029 0.00046 0.00045 0.00043 0.00037 0.00036 0.00033 0.00003 0.00006 0.00003 -0.00009 -0.00006 -0.00009 0.00004 0.00006 0.00003 0.00002 0.00010 0.00015 0.00005 0.00014 0.00019 -0.00008 0.00000 0.00006 -0.00031 0.00037 0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00007 -0.00004 0.00008 -0.00002 -0.00002 0.00004 0.00000 -0.00005 -0.00005 -0.00002 -0.00044 0.00072 0.00038 0.00083 -0.00042 -0.00075 -0.00060 0.00052 0.00027 -0.00073 0.00008 -0.00003 -0.00011 0.00057 -0.00073 0.00027 -0.00014 0.00013 -0.00011 0.00031 -0.00053 0.00025 -0.00001 0.00007 -0.00009 -0.00017 -0.00016 -0.00008 0.00017 0.00009 0.00015 0.00105 0.00088 0.00096 -0.00072 -0.00070 -0.00075 0.00296 0.00358 0.00315 0.00363 0.00425 0.00382 0.00195 0.00257 0.00214 -0.00203 -0.00231 -0.00275 -0.00290 -0.00318 -0.00362 -0.00114 -0.00142 -0.00185 0.00059 0.00043 0.00013 0.00156 0.00140 0.00110 -0.00004 -0.00020 -0.00050 4.31645 3.58360 3.60921 3.60945 3.60236 2.08854 2.08667 2.09179 2.08847 2.09161 2.08677 2.08675 2.09031 2.08682 2.08113 2.08103 2.07974 1.76823 1.90918 1.90614 1.80379 1.93560 1.95204 1.95202 1.94545 1.92756 1.93256 1.88547 1.88077 1.89013 1.94464 1.93299 1.92735 1.88094 1.88564 1.89042 1.93470 1.93022 1.93548 1.88769 1.88651 1.88757 1.93278 1.93287 1.84843 1.92872 1.90964 1.90958 1.07325 -1.04811 -3.12830 1.06561 -1.08039 3.13422 -1.07017 1.02594 3.11948 1.03331 3.12942 -1.06023 -3.05770 -0.96159 1.13195 1.07488 -3.11480 -1.02077 -1.03041 1.06309 -3.12606 3.06059 -1.12909 0.96495 1.05669 -3.13288 -1.03891 3.10852 -1.08104 1.01293 -0.99155 1.10207 -3.08714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000016 0.009007 0.001867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.389307e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 2 6 3 4 5 7 8 9 10 11 12 13 14 15 16 17 18 2.2843 1.8962 1.9099 1.91 1.9063 1.1052 1.1042 1.1069 1.1052 1.1068 1.1043 1.1043 1.1061 1.1043 1.1013 1.1013 1.1006 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 2 7 7 8 2 2 2 10 10 11 2 2 2 13 13 14 1 1 1 16 16 17 1 2 2 2 2 2 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 6 3 4 5 4 5 5 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 101.3374 109.3472 109.192 103.3019 110.9257 111.8866 111.8768 111.4361 110.4257 110.7694 108.0252 107.7621 108.3025 111.3867 110.7939 110.4138 107.7777 108.0317 108.3192 110.832 110.624 110.8802 108.1577 108.0852 108.155 110.75 110.7546 105.9116 110.4981 109.4093 109.4018 -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 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 6 6 6 2 2 2 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 4 5 16 17 18 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 61.4327 -60.103 -179.2933 61.0962 -61.8621 179.6203 -61.4861 58.5768 178.5524 58.9964 179.0593 -60.9652 -175.3051 -55.2422 64.7334 61.7026 -178.3325 -58.328 -58.8718 61.093 -178.9024 175.4242 -64.611 55.3936 60.5097 -179.5255 -59.5326 178.016 -62.0192 57.9737 -56.8092 63.1556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.1933 AuxInfo=1/0/N:6,3,4,5,1,2/E:(2,3,4)/rA:18SSiCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.162900 0.000000 3.265492 1.858835 0.000000 3.248522 1.861278 3.061157 0.000000 3.265072 1.859069 3.066984 3.061018 0.000000 1.805628 3.150086 3.655613 3.630103 4.754531 0.000000 3.451591 2.476725 1.094222 3.251869 4.019129 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2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|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 0.74097 1.22747 0.97613 1.01031 1.04119 0.91292 1.79154 1.79746 1.80991 0.21124 0.21155 0.20954 0.62140 0.68125 0.84073 0.42419 0.66240 0.96964 0.74956 1.22054 0.89607 1.08497 0.81231 0.34101 1.97342 1.97610 1.97778 0.00981 0.00911 0.00890 0.43551 0.45704 0.46579 0.17751 0.13845 0.22945 1.17411 0.81442 0.70471 0.81521 0.91140 0.93216 0.94069 0.22695 0.23593 0.25411 1.17411 0.81442 0.70464 0.81459 0.91089 0.92685 0.94519 0.22815 0.23338 0.25713 1.17410 0.81443 0.70587 0.82139 0.92847 0.93482 0.92427 0.23951 0.23946 0.23227 1.17418 0.81440 0.72093 0.81506 0.88289 0.89705 0.95660 0.19176 0.18357 0.23906 0.50709 0.25235 0.50511 0.23856 0.50647 0.25361 0.50726 0.25264 0.50668 0.25404 0.50514 0.23831 0.50532 0.23988 0.50513 0.25423 0.50539 0.24043 0.51196 0.22852 0.51195 0.22927 0.50925 0.21915 -0.8055 2.0622 0.1505 2.2191 -50.1974 -57.5559 -55.2966 3.3484 0.2893 -0.2349 4.1526 -3.2060 -0.9466 3.3484 0.2893 -0.2349 -2.4240 20.5522 0.8624 -9.3511 10.4953 0.8797 -5.6165 3.3045 1.1440 -0.3852 -713.0403 -384.8433 -328.2657 1.0226 -0.0370 28.8620 -1.3077 3.7383 -2.7485 -194.7393 -184.9911 -121.5682 -0.5172 0.0280 14.4390 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.1933 AuxInfo=1/0/N:6,3,4,5,1,2/E:(2,3,4)/rA:18SSiCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.284331 0.000000 3.428803 1.909909 0.000000 3.425639 1.910026 3.146706 0.000000 3.294827 1.906277 3.161649 3.161564 0.000000 1.896165 3.242934 3.784532 3.762754 4.835163 0.000000 3.607698 2.532232 1.105232 3.365487 4.118481 3.378866 0.000000 3.564507 2.517753 1.104221 4.100074 3.338854 4.111782 1.787772 0.000000 4.419870 2.524339 1.106891 3.371873 3.422803 4.791900 1.786943 1.792253 0.000000 3.605052 2.531641 3.363705 1.105193 4.118051 3.354325 3.209392 4.369615 3.678369 0.000000 4.417423 2.524707 3.373313 1.106789 3.421990 4.775028 3.682269 4.381330 3.225370 1.787006 0.000000 3.558044 2.517738 4.099983 1.104279 3.339749 4.077839 4.370576 4.954664 4.380647 1.787860 1.792405 0.000000 3.424387 2.520030 4.114353 3.356822 1.104274 5.075674 4.973732 4.346641 4.427005 4.354793 3.713533 3.160411 0.000000 4.310100 2.518498 3.396785 3.406141 1.106124 5.695816 4.418583 3.656351 3.290472 4.425248 3.299594 3.671743 1.790036 0.000000 3.415209 2.520705 3.367062 4.114349 1.104301 5.078086 4.362479 3.170470 3.729320 4.973130 4.430734 4.342938 1.787739 1.790027 0.000000 2.507598 3.365984 4.079358 3.281949 5.056906 1.101314 3.615987 4.653519 4.944317 2.662564 4.293998 3.520524 5.208300 5.820748 5.514643 0.000000 2.507620 3.374074 3.314598 4.062617 5.070647 1.101256 2.693280 3.568884 4.322622 3.589262 4.934595 4.626782 5.525142 5.832755 5.228967 1.809714 0.000000 2.439448 4.228954 4.790543 4.766928 5.659847 1.100559 4.374459 4.979947 5.832523 4.348692 5.813257 4.941631 5.796890 6.597673 5.798823 1.797134 1.797005 0.000000 2.5617852 1.4768196 1.3713163 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= 98 98 98 98 98 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 10600 LenC2= 2284 LenP2D= 7389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 5.81D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 98 98 98 98 98 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -846.443536353905 -846.538284918272 -0.094748564367 -846.729445138931 -0.191160220659 -846.730149713105 -0.000704574174 -846.733014746439 -0.002865033334 -846.733027638225 -0.000012891785 -846.733033194031 -0.000005555806 -846.733108926567 -0.000075732537 -846.733109153298 -0.000000226731 -846.733109152265 0.000000001033 -846.733109164166 -0.000000011901 -846.733109164628 -0.000000000462 -846.733109164641 -0.000000000013 -846.733109164644 -0.000000000003 -846.733109165 14 8.443372801879e+02 -2.781383884357e+03 7.018322699232e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13731745. IVT= 49986 IEndB= 49986 NGot= 4160749568 MDV= 4147945808 LenX= 4147945808 LenY= 4147935367 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.16926590e-01 8.11344266e-01 5.91960871e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003641723 -0.047407287 -0.004417347 -0.009374422 0.010848127 0.002586459 -0.001288518 0.006716581 -0.007944412 -0.001601010 0.005667520 0.008060099 -0.002876237 -0.010105292 -0.001236405 0.013620680 0.020381957 0.001709060 0.005197981 0.005239471 -0.000653840 0.000715372 -0.003162009 -0.005706304 -0.006546324 0.005236182 -0.000752861 0.005221870 0.005012719 0.001406802 -0.006528544 0.005097562 0.001897939 0.000866177 -0.004171665 0.004921013 -0.000430181 -0.004884782 0.004741022 -0.005758666 0.004389438 0.000374609 -0.000721764 -0.004240454 -0.005400291 0.001534803 0.004510225 0.004817189 0.001637285 0.005256336 -0.003981111 0.002689776 -0.004384628 -0.000421622 0.047407287 0.008629214 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -846.743366264632 -846.743400650383 -0.000034385751 -846.743407580856 -0.000006930473 -846.743407652160 -0.000000071304 -846.743407798061 -0.000000145901 -846.743407844793 -0.000000046732 -846.743407845008 -0.000000000215 -846.743407845058 -0.000000000050 -846.743407845069 -0.000000000011 -846.743407845 9 8.437371683075e+02 -2.756720293533e+03 6.898491439385e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13730811. IVT= 49986 IEndB= 49986 NGot= 4160749568 MDV= 4147945808 LenX= 4147945808 LenY= 4147935367 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O 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 -88.053341 -65.459454 -9.912945 -9.878652 -9.878584 -9.877854 -7.654555 -5.677593 -5.672530 -5.664441 -5.079746 -3.492668 -3.488910 -3.488783 -0.687122 -0.648063 -0.617104 -0.617035 -0.561722 -0.422489 -0.383415 -0.374301 -0.369835 -0.366805 -0.360158 -0.352238 -0.350116 -0.342178 -0.311015 -0.275932 -0.273012 -0.239006 -0.184249 0.006703 0.011887 0.052621 0.063464 0.071574 0.099889 0.124119 0.126764 0.139171 0.161791 0.162472 0.175847 0.180130 0.181061 0.188092 0.197059 0.209702 0.234560 0.248498 0.256810 0.262788 0.265646 0.276544 0.292633 0.305166 0.347717 0.366526 0.383003 0.392409 0.448459 0.485573 0.495235 0.529907 0.591301 0.646074 0.691094 0.758562 0.868271 0.874101 0.884846 0.904461 0.988275 1.006009 1.050861 1.058973 1.081358 1.081668 1.095234 1.110827 1.139728 1.149919 1.166922 1.206783 4.853080 4.963773 5.015488 5.177771 5.186529 5.262678 5.554798 7.382769 22.541583 22.582796 22.591650 22.603295 142.895945 191.610252 121.096350 92.155341 15.957674 15.956217 15.956213 15.956154 18.392383 17.453176 17.460582 17.472234 13.058068 12.094529 12.095889 12.097478 1.707813 1.323755 1.320732 1.318904 1.953858 1.545618 0.959506 0.955502 0.938801 0.925108 0.983537 0.982192 0.979628 1.000930 1.557598 1.301252 1.362208 1.779001 1.770352 1.709172 2.051559 1.216080 1.120700 1.245593 1.266316 0.689857 1.063636 0.775530 1.148280 1.163911 1.049185 1.310527 1.345753 0.996528 1.120102 1.192312 1.286752 1.361447 1.504558 1.340651 1.502473 1.629081 1.640239 1.400054 1.167368 1.283150 1.734640 1.143723 2.349317 2.350857 2.601218 2.444978 2.498496 2.705965 2.619014 2.864041 2.950568 2.745477 2.828881 3.157785 2.652191 2.795527 2.537546 2.610066 2.701406 2.560048 2.573051 2.576732 2.597868 2.624066 2.601479 2.595039 10.146131 9.845337 9.846660 13.665340 13.702138 13.658643 21.944515 29.673660 57.391584 57.398438 57.391783 57.391414 369.797395 495.111870 8.437371683075D+02 PT433.900S Fri Jun 9 16:49:07 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S Si C C C C H H H H H H H H H H H H -0.139820 1.036681 -1.009675 -1.009357 -1.014592 -0.875501 0.240564 0.256329 0.239919 0.240098 0.239288 0.256550 0.254793 0.240642 0.254181 0.259527 0.258776 0.271598 0.00000 -9.87785 -7.65456 -5.67759 -5.67253 -5.66444 -5.07975 -3.49267 -3.48891 -3.48878 -0.68712 -0.64806 -0.61710 -0.61704 -0.56172 -0.42249 -0.38341 -0.37430 -0.36983 -0.36680 -0.36016 -0.35224 -0.35012 -0.34218 -0.31101 -0.27593 -0.27301 -0.23901 -0.18425 0.00670 0.01189 0.05262 0.06346 0.07157 0.09989 0.12412 0.12676 0.13917 0.16179 0.16247 0.17585 0.18013 0.18106 0.18809 0.19706 0.20970 0.23456 0.24850 0.25681 0.26279 0.26565 0.27654 0.29263 0.30517 0.34772 0.36653 0.38300 0.39241 0.44846 0.48557 0.49524 0.52991 0.59130 0.64607 0.69109 0.75856 0.86827 0.87410 0.88485 0.90446 0.98827 1.00601 1.05086 1.05897 1.08136 1.08167 1.09523 1.11083 1.13973 1.14992 1.16692 1.20678 4.85308 4.96377 5.01549 5.17777 5.18653 5.26268 5.55480 7.38277 22.54158 22.58280 22.59165 22.60330 142.89595 191.61025 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 O|O|O|O|O|O|O|O|O|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 -88.05334 -65.45945 -9.91295 -9.87865 -9.87858 -9.87785 -7.65456 -5.67759 -5.67253 -5.66444 -5.07975 -3.49267 -3.48891 -3.48878 -0.68712 -0.64806 -0.61710 -0.61704 -0.56172 -0.42249 -0.38341 -0.37430 -0.36983 -0.36680 -0.36016 -0.35224 -0.35012 -0.34218 -0.31101 -0.27593 -0.27301 -0.23901 -0.18425 0.00670 0.01189 0.05262 0.06346 0.07157 0.09989 0.12412 0.12676 0.13917 0.16179 0.16247 0.17585 0.18013 0.18106 0.18809 0.19706 0.20970 0.23456 0.24850 0.25681 0.26279 0.26565 0.27654 0.29263 0.30517 0.34772 0.36653 0.38300 0.39241 0.44846 0.48557 0.49524 0.52991 0.59130 0.64607 0.69109 0.75856 0.86827 0.87410 0.88485 0.90446 0.98827 1.00601 1.05086 1.05897 1.08136 1.08167 1.09523 1.11083 1.13973 1.14992 1.16692 1.20678 4.85308 4.96377 5.01549 5.17777 5.18653 5.26268 5.55480 7.38277 22.54158 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-0.04263 -0.45550 0.05815 0.00464 0.05320 0.00096 -0.22624 -0.00022 0.03673 0.01157 -0.15142 0.06493 -0.17297 0.01963 0.00074 -0.00637 -0.03007 0.01200 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|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 0.74104 1.22737 0.97741 1.00975 1.05045 0.92574 1.79048 1.79514 1.80989 0.21209 0.21237 0.21002 0.59617 0.64335 0.83404 0.46637 0.66769 0.99299 0.74958 1.22051 0.89668 1.08499 0.80878 0.39876 1.97133 1.97494 1.97638 0.01131 0.00983 0.00970 0.40172 0.44309 0.45174 0.20779 0.14858 0.21968 1.17418 0.81446 0.70347 0.82782 0.90501 0.91825 0.92454 0.22802 0.23776 0.25924 1.17418 0.81446 0.70343 0.82799 0.90512 0.91635 0.92637 0.22872 0.23419 0.26274 1.17416 0.81447 0.70408 0.83005 0.91448 0.92077 0.91756 0.24078 0.24821 0.23560 1.17429 0.81442 0.72007 0.81794 0.85930 0.87584 0.94611 0.20059 0.18843 0.23946 0.50290 0.25774 0.50176 0.24572 0.50173 0.26229 0.50297 0.25781 0.50175 0.26188 0.50174 0.24566 0.50183 0.24560 0.50175 0.26293 0.50181 0.24546 0.50873 0.23611 0.50873 0.23620 0.50718 0.22905 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S Si C C C C H H H H H H H H H H H H -0.162360 1.014617 -0.992749 -0.993556 -1.000157 -0.836437 0.239361 0.252512 0.235982 0.239225 0.236361 0.252595 0.252572 0.235322 0.252723 0.255156 0.255065 0.263768 0.00000 -3.55633632e-01 8.79515351e-01 8.09161081e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9039 2.2355 0.2057 2.4201 -50.5734 -57.5644 -55.3871 3.2532 0.2817 -0.2135 3.9349 -3.0561 -0.8788 3.2532 0.2817 -0.2135 -2.4453 23.1912 1.5699 -9.5916 11.5362 1.0478 -5.9896 4.6789 1.2528 -0.4274 -745.8742 -424.5202 -342.2275 8.5379 1.2671 37.1621 -2.9944 5.2985 -4.6053 -206.0528 -192.9545 -130.4661 -1.0575 0.2670 18.1973 0 -846.7434078 7.162E-9 2.289E-5 2.9255196,-2.2721695,-0.6533501,2.41871,0.2094554,-0.1587355 C01 [X(C4H12S1Si1)] -0.3556336 0.8795154 0.0809161 @ -0.000051914 -0.000035136 0.000006520 0.000073787 -0.000040904 -0.000011305 0.000021698 -0.000009850 0.000007832 0.000030687 -0.000014113 -0.000009440 -0.000005022 0.000018168 -0.000000508 0.000058147 0.000083211 0.000019887 -0.000007341 0.000001438 -0.000014734 -0.000010043 0.000004387 -0.000005728 -0.000008605 -0.000003621 0.000009517 -0.000025712 0.000010808 0.000011074 -0.000023059 0.000000547 -0.000018894 -0.000024006 0.000008455 0.000001815 -0.000005047 -0.000004258 -0.000007392 0.000003485 0.000001774 -0.000012407 0.000001134 -0.000007068 -0.000004645 -0.000014445 -0.000008192 0.000004523 -0.000007964 -0.000008724 0.000009913 -0.000005782 0.000003078 0.000013973 108.1933 AuxInfo=1/0/N:6,3,4,5,1,2/E:(2,3,4)/rA:18SSiCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000077513 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H12SSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.1933 0 1 AuxInfo=1/0/N:6,3,4,5,1,2/E:(2,3,4)/rA:18SSiCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12079.inp" -scrdir="/scratch/" chk=000077513-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000077513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 28 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 27.9769284 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 0 0 0 0 0 0 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 (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| 0.000218 0.000052 0.062633 0.017318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.740407e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 376.3905884152 100 216 100 33 33 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.1933 AuxInfo=1/0/N:6,3,4,5,1,2/E:(2,3,4)/rA:18SSiCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.284331 0.000000 3.428803 1.909910 0.000000 3.425638 1.910026 3.146705 0.000000 3.294827 1.906277 3.161649 3.161564 0.000000 1.896165 3.242934 3.784532 3.762753 4.835163 0.000000 3.607698 2.532233 1.105233 3.365487 4.118481 3.378866 0.000000 3.564508 2.517754 1.104221 4.100074 3.338855 4.111782 1.787772 0.000000 4.419870 2.524339 1.106891 3.371873 3.422802 4.791899 1.786943 1.792253 0.000000 3.605052 2.531641 3.363705 1.105193 4.118051 3.354325 3.209392 4.369615 3.678369 0.000000 4.417423 2.524708 3.373313 1.106790 3.421991 4.775028 3.682269 4.381331 3.225370 1.787007 0.000000 3.558044 2.517738 4.099984 1.104280 3.339749 4.077840 4.370577 4.954665 4.380647 1.787860 1.792405 0.000000 3.424387 2.520030 4.114352 3.356822 1.104274 5.075674 4.973732 4.346641 4.427005 4.354793 3.713533 3.160411 0.000000 4.310099 2.518497 3.396785 3.406141 1.106123 5.695816 4.418583 3.656352 3.290471 4.425247 3.299594 3.671743 1.790035 0.000000 3.415209 2.520705 3.367062 4.114350 1.104301 5.078087 4.362479 3.170470 3.729319 4.973130 4.430735 4.342938 1.787739 1.790027 0.000000 2.507597 3.365984 4.079358 3.281949 5.056906 1.101313 3.615987 4.653519 4.944316 2.662564 4.293999 3.520524 5.208300 5.820748 5.514643 0.000000 2.507619 3.374074 3.314598 4.062616 5.070648 1.101256 2.693280 3.568884 4.322621 3.589262 4.934595 4.626783 5.525142 5.832754 5.228967 1.809714 0.000000 2.439448 4.228954 4.790544 4.766928 5.659847 1.100560 4.374460 4.979947 5.832522 4.348692 5.813258 4.941632 5.796890 6.597673 5.798823 1.797134 1.797005 0.000000 C4H12SSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.1933 AuxInfo=1/0/N:6,3,4,5,1,2/E:(2,3,4)/rA:18SSiCCCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 2.5617857 1.4768197 1.3713163 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= 2346 NPrTT= 10600 LenC2= 2284 LenP2D= 7389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 5.81D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 98 98 98 98 98 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -846.467170564425 -846.551134748019 -0.083964183594 -846.737300160392 -0.186165412373 -846.737621264689 -0.000321104297 -846.743324106985 -0.005702842296 -846.743351563941 -0.000027456956 -846.743362599546 -0.000011035604 -846.743455680839 -0.000093081293 -846.743456089439 -0.000000408600 -846.743456070288 0.000000019151 -846.743456130844 -0.000000060556 -846.743456131890 -0.000000001047 -846.743456131963 -0.000000000073 -846.743456131980 -0.000000000017 -846.743456132 14 8.437370284275e+02 -2.756720097448e+03 6.898490244730e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13730979. IVT= 50154 IEndB= 50154 NGot= 4160749568 MDV= 4147945640 LenX= 4147945640 LenY= 4147935199 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749284 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13722861. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.88D-15 1.75D-09 XBig12= 1.21D+02 5.98D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.88D-15 1.75D-09 XBig12= 9.34D+00 7.59D-01. 54 vectors produced by pass 2 Test12= 3.88D-15 1.75D-09 XBig12= 6.82D-02 5.18D-02. 54 vectors produced by pass 3 Test12= 3.88D-15 1.75D-09 XBig12= 1.67D-05 7.27D-04. 21 vectors produced by pass 4 Test12= 3.88D-15 1.75D-09 XBig12= 6.63D-10 4.23D-06. 2 vectors produced by pass 5 Test12= 3.88D-15 1.75D-09 XBig12= 2.85D-14 4.71D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 239 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.030 -1.246 82.551 -0.015 0.005 73.311 162.811 3.922 140.354 -0.011 0.054 110.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT214.300S Fri Jun 9 16:49:51 2017 -88.05335 -65.45945 -9.91294 -9.87865 -9.87859 -9.87786 -7.65456 -5.67760 -5.67254 -5.66445 -5.07974 -3.49267 -3.48891 -3.48878 -0.68713 -0.64807 -0.61710 -0.61704 -0.56172 -0.42249 -0.38342 -0.37430 -0.36983 -0.36681 -0.36016 -0.35224 -0.35012 -0.34218 -0.31102 -0.27594 -0.27301 -0.23900 -0.18426 0.00671 0.01188 0.05261 0.06344 0.07158 0.09989 0.12408 0.12677 0.13918 0.16180 0.16247 0.17585 0.18013 0.18106 0.18809 0.19706 0.20971 0.23456 0.24849 0.25681 0.26279 0.26564 0.27653 0.29264 0.30516 0.34772 0.36652 0.38301 0.39242 0.44846 0.48556 0.49521 0.52993 0.59136 0.64605 0.69113 0.75854 0.86828 0.87411 0.88483 0.90447 0.98827 1.00601 1.05087 1.05897 1.08135 1.08166 1.09523 1.11083 1.13973 1.14992 1.16693 1.20678 4.85308 4.96379 5.01550 5.17774 5.18654 5.26267 5.55481 7.38275 22.54159 22.58280 22.59165 22.60330 142.89595 191.61024 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S Si C C C C H H H H H H H H H H H H -0.162273 1.014243 -0.992737 -0.993511 -1.000024 -0.836433 0.239379 0.252545 0.236011 0.239227 0.236368 0.252591 0.252578 0.235338 0.252728 0.255148 0.255061 0.263761 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 S Si C C C C -0.162273 1.014243 -0.264803 -0.265325 -0.259379 -0.062463 0.00000 -4.63350192e-01 -8.31662498e-01 -3.28290749e-03 1.01030415e+02 -1.24630237e+00 8.25509252e+01 -1.52336181e-02 5.46376096e-03 7.33108977e+01 -9.3391 -0.0014 0.0017 0.0025 12.8663 31.9940 58.3126 110.0404 119.7273 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 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 57.9620 110.0300 119.6817 121.9204 132.2161 134.5855 163.6441 182.7809 203.2682 216.6028 248.0861 397.2640 601.1330 652.5818 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