Gaussian 09 GINC-KIMIK2080 CBGUSER 000280718 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 288.4755999999999 0 1 AuxInfo=1/0/N:10,11,13,14,9,12,7,8,2,3,5,6,1,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)/rA:26SSSSSSCCCCCCCCHHHHHHHHHHHH/rB:;;;;;s1s2s3;s4s5s6s7;s1;s2;s3s10;s4s9;s5;s6s13;s9;s9;s10;s11;s10;s12;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16067.inp" -scrdir="/scratch/" chk=000280718.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000280718 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 32 32 32 32 32 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 5 5 6 6 7 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 7 9 7 10 7 11 8 12 8 13 8 14 8 12 15 16 11 17 19 18 21 20 22 14 23 24 25 26 1.8198 1.8194 1.8266 1.8226 1.8265 1.8248 1.8198 1.8194 1.8265 1.8248 1.8266 1.8226 1.4917 1.5074 1.1108 1.1103 1.5066 1.1086 1.1092 1.1085 1.1091 1.1108 1.1103 1.5066 1.1085 1.1091 1.1086 1.1092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 7 7 8 8 8 1 1 1 2 2 3 4 4 4 5 5 6 1 1 1 12 12 15 2 2 2 11 11 17 3 3 3 10 10 18 4 4 4 9 9 20 5 5 5 14 14 23 6 6 6 13 13 25 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 10 11 12 13 14 2 3 8 3 8 8 5 6 7 6 7 7 12 15 16 15 16 16 11 17 19 17 19 19 10 18 21 18 21 21 9 20 22 20 22 22 14 23 24 23 24 24 13 25 26 25 26 26 103.3538 98.1879 99.4584 103.3539 99.4582 98.188 110.2705 98.6237 113.4184 107.9716 111.4554 114.3413 98.6232 110.2707 113.4186 107.9716 114.3419 111.4549 110.9699 105.7177 109.9075 111.4377 112.1402 106.3787 107.6104 107.2491 109.807 112.5213 112.3962 107.1321 108.3787 107.1853 109.2347 112.4098 112.2185 107.2626 110.9701 105.7176 109.9074 111.4378 112.1401 106.3788 108.3783 107.1854 109.2348 112.4099 112.2185 107.2626 107.6101 107.2492 109.807 112.5213 112.3963 107.1322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 9 9 9 7 7 7 10 10 10 7 7 7 11 11 11 7 7 7 12 12 12 8 8 8 13 13 13 8 8 8 14 14 14 8 8 8 1 1 1 2 2 2 3 3 3 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 19 19 19 5 5 5 23 23 23 24 24 24 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 7 7 7 9 9 9 7 7 7 10 10 10 7 7 7 11 11 11 8 8 8 12 12 12 8 8 8 13 13 13 8 8 8 14 14 14 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 2 3 8 12 15 16 1 3 8 11 17 19 1 2 8 10 18 21 5 6 7 9 20 22 4 6 7 14 23 24 4 5 7 13 25 26 4 5 6 4 5 6 4 5 6 4 20 22 4 20 22 4 20 22 3 18 21 3 18 21 3 18 21 6 25 26 6 25 26 6 25 26 -68.7819 178.3452 57.0135 -60.6123 178.4252 64.0021 -88.6937 18.035 144.4093 -39.3743 -160.6623 83.255 118.4755 3.7935 -120.8729 -30.4036 -151.9537 92.1404 178.3452 -68.782 57.013 -60.6118 178.4257 64.0027 118.4777 3.7956 -120.8705 -30.4057 -151.9558 92.1382 -88.6948 18.0335 144.4081 -39.374 -160.6619 83.2551 -60.498 -172.5399 64.6637 64.6637 -47.3781 -170.1746 -172.5399 75.4183 -47.3782 67.5707 -174.9023 -55.7703 -174.9023 -57.3753 61.7567 -55.7704 61.7566 -179.1114 45.4594 163.7395 -75.251 163.3903 -78.3295 42.6799 -75.5597 42.7204 163.7299 45.4605 163.3915 -75.5584 163.7407 -78.3283 42.7218 -75.2498 42.6812 163.7313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 39664 LenC2= 7789 LenP2D= 22647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.78D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00375 0.00391 0.00718 0.00859 0.00988 0.01029 0.02297 0.03885 0.04255 0.04308 0.04928 0.04995 0.05051 0.05553 0.05711 0.05723 0.05949 0.06290 0.06372 0.06492 0.06532 0.07117 0.08130 0.09539 0.09646 0.09848 0.10041 0.10808 0.11075 0.11115 0.11162 0.11550 0.11637 0.11925 0.12180 0.12212 0.13408 0.15316 0.15929 0.17091 0.17916 0.19575 0.20209 0.20273 0.20980 0.21394 0.22843 0.23009 0.24111 0.24207 0.24222 0.24266 0.24487 0.24626 0.24667 0.24676 0.30238 0.30584 0.30915 0.32456 0.32517 0.32522 0.32569 0.32612 0.32684 0.32696 0.32700 0.32754 0.32754 0.32762 0.32817 0.33005 RFO step: Lambda=-7.06025683D-07. 1 2 0.00097670 0.00000020 0.00000178 0.00000177 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.60841 3.58742 3.59062 3.57170 3.61760 3.58540 3.60841 3.58742 3.61760 3.58540 3.59062 3.57170 2.91066 2.88724 2.08931 2.08518 2.88844 2.08552 2.08369 2.08601 2.08106 2.08931 2.08518 2.88844 2.08601 2.08106 2.08552 2.08369 1.73961 1.61382 1.67491 1.73961 1.67491 1.61381 1.94622 1.79952 1.95650 1.91675 1.90361 1.93966 1.79951 1.94622 1.95650 1.91675 1.93966 1.90361 1.96775 1.81538 1.87087 1.94193 1.95066 1.91111 1.87296 1.85811 1.88918 1.96130 1.95175 1.92589 1.88789 1.85490 1.88660 1.95344 1.94549 1.93147 1.96775 1.81538 1.87087 1.94193 1.95066 1.91111 1.88789 1.85490 1.88660 1.95344 1.94549 1.93147 1.87296 1.85811 1.88918 1.96130 1.95175 1.92589 -1.07806 -3.13359 1.06202 -1.05794 3.11934 1.09591 -1.48822 0.49530 2.62484 -0.86298 -2.96648 1.24626 1.99260 -0.08353 -2.19143 -0.49656 -2.59697 1.61228 -3.13359 -1.07806 1.06202 -1.05794 3.11934 1.09591 1.99259 -0.08353 -2.19144 -0.49655 -2.59697 1.61228 -1.48822 0.49531 2.62485 -0.86298 -2.96649 1.24625 -1.19770 3.08200 0.96637 0.96637 -1.03712 3.13043 3.08200 1.07851 -1.03712 1.19256 -3.05877 -0.91631 -3.05877 -1.02692 1.11554 -0.91631 1.11554 -3.02518 0.91640 2.95405 -1.15540 2.95318 -1.29235 0.88138 -1.15284 0.88481 3.05855 0.91639 2.95318 -1.15284 2.95405 -1.29235 0.88481 -1.15540 0.88138 3.05855 -0.00012 0.00009 -0.00001 0.00010 0.00019 0.00007 -0.00012 0.00009 0.00019 0.00007 -0.00001 0.00010 0.00016 0.00002 -0.00004 0.00005 -0.00005 0.00000 0.00002 0.00003 0.00004 -0.00004 0.00005 -0.00005 0.00003 0.00004 0.00000 0.00002 -0.00002 0.00004 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 -0.00004 0.00000 -0.00004 0.00004 0.00004 -0.00004 -0.00001 0.00000 -0.00004 0.00004 0.00004 -0.00001 -0.00002 0.00001 0.00005 0.00001 -0.00004 -0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00003 -0.00001 0.00005 -0.00003 -0.00001 -0.00002 0.00001 0.00005 0.00001 -0.00004 0.00002 0.00000 -0.00003 -0.00001 0.00005 -0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00004 -0.00004 0.00003 0.00001 -0.00003 -0.00006 -0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00001 0.00004 -0.00002 0.00003 -0.00003 -0.00004 -0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00003 -0.00006 -0.00001 -0.00002 0.00003 -0.00003 -0.00004 -0.00004 0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00001 0.00004 -0.00005 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00004 0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00001 -0.00002 -0.00004 -0.00016 -0.00018 -0.00005 -0.00018 -0.00007 -0.00012 -0.00016 -0.00018 -0.00007 -0.00012 -0.00005 -0.00018 -0.00003 0.00007 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00005 0.00017 0.00004 -0.00005 0.00004 0.00017 -0.00017 0.00010 -0.00021 -0.00002 0.00009 0.00020 0.00010 -0.00017 -0.00021 -0.00002 0.00020 0.00009 0.00002 0.00003 0.00014 0.00005 -0.00009 -0.00014 0.00007 -0.00005 0.00017 -0.00006 0.00000 -0.00012 0.00014 0.00002 0.00011 -0.00007 -0.00006 -0.00013 0.00002 0.00003 0.00014 0.00005 -0.00009 -0.00014 0.00014 0.00002 0.00011 -0.00007 -0.00006 -0.00013 0.00007 -0.00005 0.00017 -0.00006 0.00000 -0.00012 0.00051 0.00055 0.00036 0.00001 -0.00007 0.00001 -0.00025 -0.00023 0.00006 0.00040 0.00046 0.00054 -0.00006 0.00009 -0.00014 0.00016 0.00016 0.00024 0.00055 0.00051 0.00036 0.00001 -0.00007 0.00001 -0.00006 0.00009 -0.00014 0.00016 0.00016 0.00024 -0.00025 -0.00023 0.00006 0.00040 0.00046 0.00054 -0.00052 -0.00064 -0.00081 -0.00081 -0.00093 -0.00110 -0.00064 -0.00076 -0.00093 -0.00018 -0.00011 -0.00031 -0.00011 -0.00003 -0.00023 -0.00031 -0.00023 -0.00044 -0.00038 -0.00031 -0.00057 -0.00043 -0.00036 -0.00062 -0.00064 -0.00057 -0.00083 -0.00038 -0.00043 -0.00064 -0.00031 -0.00036 -0.00057 -0.00057 -0.00062 -0.00083 -0.00040 0.00063 -0.00001 0.00064 0.00084 0.00042 -0.00039 0.00063 0.00084 0.00042 -0.00001 0.00064 0.00045 0.00003 -0.00012 0.00012 -0.00021 -0.00003 0.00007 0.00007 0.00012 -0.00012 0.00012 -0.00021 0.00007 0.00012 -0.00003 0.00007 -0.00019 0.00007 -0.00006 -0.00019 -0.00006 0.00007 0.00005 -0.00046 0.00001 -0.00014 0.00039 0.00010 -0.00046 0.00005 0.00001 -0.00014 0.00010 0.00039 -0.00013 -0.00027 0.00004 0.00044 0.00012 -0.00025 -0.00010 -0.00032 0.00038 -0.00006 0.00046 -0.00036 -0.00001 -0.00003 -0.00024 0.00015 0.00038 -0.00028 -0.00014 -0.00027 0.00004 0.00044 0.00012 -0.00025 -0.00001 -0.00003 -0.00024 0.00015 0.00038 -0.00028 -0.00010 -0.00032 0.00038 -0.00006 0.00046 -0.00036 -0.00040 0.00000 0.00015 -0.00026 -0.00055 -0.00016 0.00060 -0.00001 0.00027 -0.00023 0.00007 0.00047 -0.00020 0.00006 -0.00040 -0.00025 -0.00041 0.00006 0.00000 -0.00040 0.00015 -0.00026 -0.00055 -0.00017 -0.00020 0.00006 -0.00041 -0.00025 -0.00040 0.00006 0.00060 -0.00001 0.00027 -0.00023 0.00007 0.00047 -0.00038 0.00013 -0.00003 -0.00003 0.00048 0.00032 0.00013 0.00063 0.00048 0.00025 0.00012 0.00020 0.00012 -0.00002 0.00007 0.00020 0.00007 0.00015 0.00023 0.00027 0.00031 -0.00027 -0.00022 -0.00019 -0.00044 -0.00039 -0.00036 0.00023 -0.00027 -0.00044 0.00027 -0.00022 -0.00040 0.00030 -0.00019 -0.00036 -0.00055 0.00044 -0.00006 0.00046 0.00077 0.00029 -0.00055 0.00044 0.00077 0.00029 -0.00006 0.00046 0.00042 0.00010 -0.00011 0.00014 -0.00019 -0.00002 0.00008 0.00008 0.00013 -0.00011 0.00014 -0.00019 0.00008 0.00013 -0.00002 0.00008 -0.00024 0.00024 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-0.00070 -0.00108 -0.00004 -0.00058 -0.00096 -0.00027 -0.00081 -0.00119 3.60785 3.58786 3.59056 3.57216 3.61837 3.58570 3.60786 3.58786 3.61837 3.58570 3.59056 3.57216 2.91109 2.88733 2.08920 2.08532 2.88825 2.08549 2.08377 2.08609 2.08119 2.08920 2.08532 2.88825 2.08609 2.08119 2.08549 2.08377 1.73937 1.61406 1.67489 1.73937 1.67489 1.61406 1.94610 1.79916 1.95631 1.91660 1.90409 1.93996 1.79916 1.94610 1.95631 1.91660 1.93996 1.90409 1.96763 1.81514 1.87105 1.94242 1.95069 1.91072 1.87294 1.85773 1.88974 1.96117 1.95221 1.92541 1.88803 1.85488 1.88647 1.95352 1.94580 1.93107 1.96763 1.81514 1.87105 1.94242 1.95069 1.91072 1.88803 1.85488 1.88646 1.95352 1.94580 1.93107 1.87294 1.85773 1.88974 1.96117 1.95221 1.92541 -1.07795 -3.13304 1.06253 -1.05819 3.11872 1.09575 -1.48788 0.49506 2.62517 -0.86281 -2.96595 1.24727 1.99234 -0.08338 -2.19198 -0.49664 -2.59722 1.61257 -3.13305 -1.07795 1.06253 -1.05818 3.11872 1.09575 1.99233 -0.08339 -2.19199 -0.49664 -2.59721 1.61258 -1.48787 0.49507 2.62518 -0.86282 -2.96596 1.24726 -1.19859 3.08149 0.96553 0.96553 -1.03758 3.12965 3.08148 1.07838 -1.03758 1.19263 -3.05876 -0.91642 -3.05876 -1.02697 1.11538 -0.91642 1.11538 -3.02547 0.91624 2.95401 -1.15566 2.95248 -1.29293 0.88057 -1.15392 0.88385 3.05736 0.91624 2.95248 -1.15392 2.95401 -1.29293 0.88385 -1.15567 0.88057 3.05736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000043 0.003656 0.000977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.580044e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 5 5 6 6 7 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 7 9 7 10 7 11 8 12 8 13 8 14 8 12 15 16 11 17 19 18 21 20 22 14 23 24 25 26 1.9095 1.8984 1.9001 1.8901 1.9144 1.8973 1.9095 1.8984 1.9144 1.8973 1.9001 1.8901 1.5403 1.5279 1.1056 1.1034 1.5285 1.1036 1.1026 1.1039 1.1013 1.1056 1.1034 1.5285 1.1039 1.1013 1.1036 1.1026 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 7 7 8 8 8 1 1 1 2 2 3 4 4 4 5 5 6 1 1 1 12 12 15 2 2 2 11 11 17 3 3 3 10 10 18 4 4 4 9 9 20 5 5 5 14 14 23 6 6 6 13 13 25 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 10 11 12 13 14 2 3 8 3 8 8 5 6 7 6 7 7 12 15 16 15 16 16 11 17 19 17 19 19 10 18 21 18 21 21 9 20 22 20 22 22 14 23 24 23 24 24 13 25 26 25 26 26 99.6722 92.4649 95.9651 99.6722 95.9651 92.4648 111.5101 103.1046 112.0993 109.8219 109.0686 111.1346 103.1046 111.5101 112.0993 109.8219 111.1346 109.0687 112.7436 104.0139 107.1931 111.2642 111.7646 109.4984 107.3128 106.4618 108.2423 112.3741 111.8268 110.3455 108.1682 106.278 108.094 111.9239 111.4683 110.6653 112.7436 104.0139 107.1932 111.2642 111.7646 109.4983 108.1682 106.278 108.094 111.9239 111.4682 110.6653 107.3128 106.4618 108.2423 112.3742 111.8268 110.3455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 9 9 9 7 7 7 10 10 10 7 7 7 11 11 11 7 7 7 12 12 12 8 8 8 13 13 13 8 8 8 14 14 14 8 8 8 1 1 1 2 2 2 3 3 3 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 19 19 19 5 5 5 23 23 23 24 24 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 7 7 7 9 9 9 7 7 7 10 10 10 7 7 7 11 11 11 8 8 8 12 12 12 8 8 8 13 13 13 8 8 8 14 14 14 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 2 3 8 12 15 16 1 3 8 11 17 19 1 2 8 10 18 21 5 6 7 9 20 22 4 6 7 14 23 24 4 5 7 13 25 26 4 5 6 4 5 6 4 5 6 4 20 22 4 20 22 4 20 22 3 18 21 3 18 21 3 18 21 6 25 26 6 25 26 6 25 -61.7682 -179.5416 60.8494 -60.6155 178.725 62.7909 -85.2689 28.3788 150.3922 -49.445 -169.9669 71.4052 114.1673 -4.7856 -125.5599 -28.4507 -148.7954 92.3766 -179.5417 -61.7683 60.8493 -60.6153 178.7251 62.791 114.1668 -4.786 -125.5604 -28.4504 -148.7952 92.3769 -85.2685 28.3792 150.3927 -49.4452 -169.9671 71.405 -68.6229 176.5857 55.3687 55.3687 -59.4227 179.3602 176.5857 61.7943 -59.4227 68.3288 -175.2546 -52.5008 -175.2546 -58.838 63.9158 -52.5007 63.9159 -173.3303 52.5056 169.2547 -66.1994 169.2045 -74.0464 50.4995 -66.053 50.6961 175.242 52.5056 169.2045 -66.053 169.2547 -74.0464 50.6961 -66.1995 50.4995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.4755999999999 AuxInfo=1/0/N:10,11,13,14,9,12,7,8,2,3,5,6,1,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)/rA:26SSSSSSCCCCCCCCHHHHHHHHHHHH/rB:;;;;;s1s2s3;s4s5s6s7;s1;s2;s3s10;s4s9;s5;s6s13;s9;s9;s10;s11;s10;s12;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.991948 0.000000 2.764874 2.954883 0.000000 3.385857 3.400202 4.458291 0.000000 4.458293 3.211148 3.623253 2.764864 0.000000 3.400187 4.412857 3.211123 2.991954 2.954884 0.000000 1.819835 1.826638 1.826457 2.773935 2.794099 2.748630 0.000000 2.773932 2.748637 2.794091 1.819836 1.826456 1.826640 1.491675 0.000000 1.819373 3.482467 4.370901 2.746890 4.836377 4.092272 2.855055 3.223986 0.000000 3.661796 1.822584 2.708066 5.088357 4.385256 5.334205 2.758026 4.022645 4.716969 0.000000 3.914310 2.693202 1.824812 5.375054 4.123059 4.797765 2.785910 3.887369 5.318698 1.506642 0.000000 2.746888 4.092271 4.836381 1.819373 4.370896 3.482478 3.223987 2.855058 1.507411 5.583619 5.979615 0.000000 5.375033 4.797761 4.122999 3.914328 1.824812 2.693199 3.887349 2.785906 5.979614 5.657877 4.957067 5.318714 0.000000 5.088346 5.334210 4.385209 3.661820 2.708060 1.822584 4.022635 2.758029 5.583632 6.317408 5.657880 4.716997 1.506643 0.000000 2.374635 4.443846 5.123285 3.745803 5.922144 4.868553 3.810267 4.251519 1.110784 5.484273 6.110751 2.174876 6.974777 6.452081 0.000000 2.432799 3.065188 4.692738 2.935810 4.905859 4.807304 3.075233 3.567112 1.110289 4.394191 5.273442 2.183242 6.308853 6.141381 1.778236 0.000000 4.701857 2.397693 3.705297 5.773074 4.871775 6.256853 3.717144 4.834161 5.573375 1.108555 2.185938 6.417129 6.226591 7.061514 6.351712 5.088196 0.000000 4.534138 3.693155 2.398739 6.397755 5.165658 5.561853 3.708046 4.868037 6.082304 2.184501 1.108473 6.853573 5.817320 6.472946 6.757394 6.080115 2.686024 0.000000 3.479685 2.433559 3.072130 5.535180 5.265394 5.780687 3.155858 4.584165 4.574977 1.109204 2.184896 5.681760 6.506542 6.992023 5.150529 4.261237 1.784280 2.467558 0.000000 3.745802 4.868550 5.922148 2.374634 5.123276 4.443859 4.251519 3.810268 2.174877 6.452067 6.974777 1.110785 6.110774 5.484309 2.522863 2.560809 7.204097 7.870640 6.527905 0.000000 4.713481 3.049838 2.427655 5.544660 3.760902 4.951234 3.268810 4.026051 5.987388 2.182613 1.109091 6.447351 4.498177 5.451418 6.879460 5.905061 2.466260 1.785623 3.105425 7.416606 0.000000 2.935807 4.807305 4.905866 2.432798 4.692736 3.065203 3.567117 3.075240 2.183242 6.141370 6.308856 1.110289 5.273462 4.394222 2.560808 3.118659 7.066536 7.109829 6.218849 1.778237 6.788800 0.000000 6.397745 5.561860 5.165596 4.534177 2.398741 3.693155 4.868026 3.708051 6.853590 6.472950 5.817320 6.082340 1.108473 2.184503 7.870659 7.109846 6.916275 6.685063 7.390773 6.757441 5.219048 6.080151 0.000000 5.544606 4.951194 3.760805 4.713478 2.427657 3.049822 4.025999 3.268785 6.447318 5.451378 4.498142 5.987379 1.109091 2.182614 7.416574 6.788762 6.009302 5.219017 6.307763 6.879458 3.958728 5.905059 1.785622 0.000000 5.773057 6.256852 4.871720 4.701880 3.705295 2.397694 4.834147 3.717147 6.417139 7.061505 6.226584 5.573403 2.185939 1.108554 7.204110 7.066543 7.834378 6.916258 7.703833 6.351751 6.009330 5.088229 2.686017 2.466267 0.000000 5.535179 5.780702 5.265355 3.479716 3.072111 2.433558 4.584163 3.155862 5.681786 6.992031 6.506551 4.575017 2.184897 1.109204 6.527934 6.218875 7.703851 7.390774 7.658206 5.150579 6.307809 4.261277 2.467567 3.105428 1.784280 0.000000 0.5046905 0.4151590 0.3250678 -88.07935 -9.99287 -9.99273 -9.93679 -9.93678 -9.93495 -9.93494 -9.92308 -9.92296 -7.68990 -7.68989 -7.68799 -7.68797 -7.68323 -7.68322 -5.71370 -5.71370 -5.71155 -5.71155 -5.70781 -5.70781 -5.70686 -5.70686 -5.70611 -5.70611 -5.70110 -5.70110 -5.69813 -5.69813 -5.69623 -5.69623 -5.69170 -5.69169 -0.84831 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4.751204 3.052657 3.600278 1.103429 4.190077 5.198796 2.191379 6.416818 6.085438 1.803980 0.000000 4.670986 2.443863 3.789218 5.761497 5.107294 6.451987 3.728211 4.951724 5.430639 1.103608 2.199654 6.321368 6.689067 7.380315 6.191457 4.824981 0.000000 4.648120 3.768425 2.447946 6.466939 5.083024 5.792949 3.739846 4.953215 6.149922 2.194265 1.103871 6.948585 6.024998 6.760927 6.851239 6.003999 2.662474 0.000000 3.256036 2.468386 3.033285 5.393391 5.246792 5.640359 2.966599 4.468028 4.327876 1.102643 2.192120 5.457142 6.589090 6.957383 4.913602 3.947698 1.811062 2.508762 0.000000 3.848702 4.750044 6.118402 2.417176 5.363011 4.452316 4.299971 3.862143 2.186778 6.334842 7.011397 1.105616 6.193259 5.396967 2.540182 2.578642 7.041837 7.920835 6.273506 0.000000 4.827837 3.005622 2.471923 5.534954 3.684008 5.286877 3.291118 4.111684 5.996578 2.186585 1.101250 6.477063 4.859954 5.842650 6.907344 5.762596 2.508269 1.813643 3.109909 7.387387 0.000000 3.010790 4.751203 5.118748 2.461661 4.796270 2.953868 3.600280 3.052661 2.191378 6.085443 6.416822 1.103429 5.198796 4.190075 2.578640 3.113009 6.990951 7.240138 5.988327 1.803980 6.856671 0.000000 6.466940 5.792948 5.083035 4.648109 2.447946 3.768425 4.953218 3.739844 6.948581 6.760924 6.024996 6.149916 1.103871 2.194265 7.920831 7.240131 7.395874 6.848682 7.487076 6.851230 5.521459 6.003997 0.000000 5.534962 5.286883 3.684024 4.827833 2.471923 3.005621 4.111693 3.291119 6.477066 5.842656 4.859960 5.996578 1.101250 2.186585 7.387392 6.856672 6.605570 5.521467 6.455923 6.907342 4.522076 5.762599 1.813643 0.000000 5.761500 6.451987 5.107306 4.670976 3.789218 2.443863 4.951728 3.728210 6.321366 7.380318 6.689071 5.430633 2.199654 1.103608 7.041835 6.990946 8.281517 7.395881 7.768622 6.191450 6.605566 4.824978 2.662474 2.508269 0.000000 5.393386 5.640352 5.246797 3.256021 3.033286 2.468386 4.468025 2.966595 5.457132 6.957378 6.589086 4.327865 2.192120 1.102643 6.273497 5.988316 7.768613 7.487074 7.410741 4.913589 6.455913 3.947692 2.508763 3.109909 1.811062 0.000000 0.4788396 0.3962099 0.3122702 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= 206 206 206 206 206 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 39664 LenC2= 7733 LenP2D= 22299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.17D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2699.25355092328 -2699.28382242696 -0.030271503681 -2699.42445886170 -0.140636434739 -2699.44531789960 -0.020859037904 -2699.46533864172 -0.020020742117 -2699.46596530276 -0.000626661047 -2699.46599928979 -0.000033987026 -2699.46600088531 -0.000001595519 -2699.46632969202 -0.000328806713 -2699.46633034072 -0.000000648702 -2699.46633025525 0.000000085476 -2699.46633041038 -0.000000155134 -2699.46633041889 -0.000000008508 -2699.46633041981 -0.000000000924 -2699.46633041984 -0.000000000023 -2699.46633041980 0.000000000041 -2699.46633042 16 2.692787851027e+03 -1.015132393658e+04 2.883723365409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 402653184 MDV= 147602876 LenX= 147602876 LenY= 147557491 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.77270775e-06 -5.02581912e-01 5.76291602e-06 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 16 16 16 16 16 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.016273989 0.017931088 -0.039442617 -0.001368718 0.013770262 0.048971064 -0.015244074 -0.028656349 -0.038246484 -0.016271921 0.017936228 0.039440281 0.015240249 -0.028655485 0.038249093 0.001369768 0.013767484 -0.048971681 0.013494615 -0.002521085 0.000908510 -0.013494993 -0.002519267 -0.000907935 0.008073484 0.024295461 0.009388539 0.026015531 0.000657071 -0.002422381 0.008848830 -0.026286756 0.004443640 -0.008071163 0.024295676 -0.009390243 -0.008851009 -0.026285447 -0.004442285 -0.026014784 0.000658675 0.002422468 -0.001051822 -0.003318092 -0.000895936 -0.003216036 -0.002522070 -0.001274163 -0.003425442 0.000559375 -0.000773734 -0.000696084 0.003261818 0.000811652 -0.003939687 -0.002006755 -0.001342731 0.001051591 -0.003318232 0.000895927 0.001375493 0.004832497 0.000738124 0.003215997 -0.002522224 0.001274622 0.000696283 0.003261815 -0.000811326 -0.001374800 0.004832396 -0.000738730 0.003425361 0.000559025 0.000773304 0.003939341 -0.002007108 0.001343022 0.048971681 0.015816164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2699.50853831388 -2699.50860435702 -0.000066043137 -2699.50857061723 0.000033739790 -2699.50862508981 -0.000054472581 -2699.50846853927 0.000156550542 -2699.50846882557 -0.000000286303 -2699.50846876010 0.000000065469 -2699.50846906357 -0.000000303475 -2699.50846906588 -0.000000002303 -2699.50846906683 -0.000000000951 -2699.50846906682 0.000000000007 -2699.50846906685 -0.000000000029 -2699.50846907 12 2.691342357350e+03 -1.005053539956e+04 2.834363047308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 402653184 MDV= 147602876 LenX= 147602876 LenY= 147557491 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.091697 -88.091696 -88.087838 -88.087836 -88.086096 -88.086096 -10.002726 -10.002648 -9.938223 -9.938221 -9.936077 -9.936075 -9.931405 -9.931312 -7.692111 -7.692094 -7.688027 -7.688000 -7.686521 -7.686515 -5.715420 -5.715417 -5.711839 -5.711838 -5.711187 -5.711187 -5.710027 -5.710024 -5.707012 -5.707010 -5.705308 -5.705304 -5.700879 -5.700879 -5.696424 -5.696416 -5.695477 -5.695475 -0.811151 -0.770340 -0.748180 -0.709070 -0.694252 -0.675469 -0.669897 -0.632908 -0.604553 -0.558520 -0.550530 -0.535698 -0.531634 -0.459463 -0.435017 -0.432772 -0.419230 -0.417654 -0.403667 -0.395307 -0.386497 -0.375156 -0.365081 -0.358321 -0.355725 -0.350083 -0.320615 -0.317024 -0.309055 -0.293292 -0.291585 -0.284668 -0.280124 -0.262465 -0.221206 -0.208001 -0.202136 -0.196679 -0.193381 -0.181101 -0.049246 -0.029340 -0.028129 -0.024148 -0.006227 -0.003155 0.016361 0.021019 0.022984 0.035728 0.058802 0.059281 0.104867 0.105048 0.108156 0.116966 0.122438 0.124141 0.130168 0.154326 0.165173 0.168297 0.177930 0.180638 0.183483 0.183993 0.192902 0.212051 0.254565 0.260999 0.270272 0.274377 0.283654 0.284320 0.286587 0.288859 0.296325 0.298254 0.301857 0.308401 0.320847 0.333267 0.337096 0.392408 0.398093 0.410444 0.426342 0.437761 0.445635 0.446330 0.463485 0.465881 0.498690 0.513125 0.536232 0.537923 0.551576 0.565190 0.568250 0.573655 0.589677 0.596021 0.620993 0.633805 0.663569 0.682419 0.719850 0.733947 0.744565 0.764312 0.783743 0.791828 0.844598 0.876224 0.891218 0.898382 0.925573 0.931474 0.939535 0.949464 0.955350 1.009240 1.059582 1.068207 1.074974 1.094232 1.096138 1.108739 1.125180 1.134413 1.143075 1.148838 1.168091 1.223872 1.269422 1.283232 5.104003 5.117685 5.120524 5.124609 5.140594 5.148536 5.150273 5.162733 5.169348 5.176587 5.192025 5.208166 5.223438 5.230348 5.260366 5.269962 5.306499 5.313258 7.254268 7.412923 7.426571 7.486347 7.494268 7.523915 22.450999 22.499242 22.499365 22.511517 22.591351 22.609121 22.613279 22.652473 191.466841 191.652379 191.662474 191.733137 191.736580 191.775887 121.096081 121.096242 121.096131 121.096336 121.096114 121.096133 15.961861 15.959376 15.957035 15.957275 15.957158 15.957350 15.958299 15.956358 18.393547 18.393499 18.393831 18.393849 18.393460 18.393512 17.454063 17.454144 17.453773 17.453828 17.460193 17.460206 17.453546 17.453645 17.460706 17.460763 17.460783 17.460933 17.473940 17.473944 17.474644 17.474909 17.473673 17.473729 1.593580 1.648552 1.581732 1.466187 1.992836 2.153690 2.188043 1.958970 2.148128 1.489775 2.096524 1.727395 1.780472 1.760053 1.052129 1.063900 1.330243 1.257167 1.147873 1.256350 1.495557 1.511948 1.347117 1.274680 1.245489 1.344727 1.534846 1.669592 1.746283 1.805975 1.770566 1.834128 1.854766 1.959359 1.857218 1.879773 1.935694 1.949715 1.949217 2.076065 2.037588 2.314367 2.173393 2.252349 2.176686 2.271819 2.150027 2.168328 1.987459 2.050571 2.055685 2.056611 1.192934 1.237996 1.283375 1.360031 1.235465 1.360680 1.223104 1.218324 1.310015 1.374137 1.300108 1.204366 1.393846 1.278696 1.249779 1.586019 1.326202 1.299648 1.260176 1.289492 1.502419 1.428658 1.451826 1.652451 1.740147 1.470443 1.465952 1.495776 1.651362 1.648544 1.550699 2.339855 2.327302 2.630308 2.409656 2.563970 2.441337 2.237805 2.586389 2.612480 2.315477 1.974098 2.609025 2.784819 2.654415 2.548206 2.644995 2.734153 2.686558 2.698688 2.356461 2.544587 2.637066 2.511730 2.698967 2.750140 2.803204 2.747336 2.791557 2.831907 2.990432 2.917307 3.038018 3.013343 3.017927 3.199991 3.341325 3.357157 3.162559 3.175037 3.290194 3.107177 2.820121 2.702580 2.780327 2.796723 2.794975 2.750851 2.792546 2.758386 2.976082 2.753510 2.752693 3.214297 13.868111 13.915802 13.874829 13.872167 13.864663 13.862649 13.857542 13.882999 13.889889 13.862888 13.868477 13.855791 13.892757 13.875029 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0.19512 0.14143 0.19427 1.17435 0.81420 0.71988 0.75623 0.85986 0.87048 0.90679 0.15598 0.16051 0.19034 0.50698 0.23888 0.50385 0.21349 0.50691 0.22910 0.50744 0.22971 0.50609 0.21089 0.50698 0.23888 0.50779 0.20770 0.50385 0.21349 0.50744 0.22971 0.50779 0.20770 0.50691 0.22910 0.50609 0.21089 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S S S S S C C C C C C C C H H H H H H H H H H H H 0.328528 0.328339 0.345136 0.328528 0.345137 0.328339 -0.794554 -0.794552 -0.607156 -0.608623 -0.622859 -0.607156 -0.622859 -0.608622 0.254143 0.282661 0.263993 0.262852 0.283024 0.254143 0.284514 0.282661 0.262852 0.284514 0.263993 0.283024 0.00000 -8.86178041e-06 -1.55739578e-01 1.05655673e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.3959 0.0000 0.3959 -110.2884 -113.2525 -138.3038 -0.0001 3.6458 -0.0011 10.3265 7.3624 -17.6889 -0.0001 3.6458 -0.0011 -0.0427 45.1069 0.0075 -0.0067 -37.4777 0.0043 -0.0152 4.9534 0.0011 -1.4725 -2342.0709 -1832.6390 -1063.7292 0.0030 60.7330 0.0166 0.0127 35.4365 0.0140 -693.6322 -595.1377 -501.7379 -0.0002 -10.0940 0.0074 0 -2699.5084691 5.152E-9 8.412E-5 7.6775258,5.4737696,-13.1512954,-0.0000697,2.7105975,-0.0008101 C01 [X(C8H12S6)] -0.0000089 -0.1557396 0.0000106 @ -0.000021270 -0.000191904 -0.000037576 -0.000041127 0.000031750 0.000013780 0.000025599 -0.000134389 -0.000142272 0.000021263 -0.000191848 0.000037594 -0.000025393 -0.000134494 0.000142365 0.000041061 0.000031831 -0.000013618 0.000074669 0.000265231 0.000140237 -0.000074763 0.000265304 -0.000140425 -0.000077131 0.000064627 0.000015806 -0.000011023 -0.000077560 -0.000152780 0.000063041 0.000134917 0.000110576 0.000077077 0.000064673 -0.000015776 -0.000063121 0.000134843 -0.000110688 0.000011083 -0.000077580 0.000152758 0.000053645 -0.000044803 0.000019637 0.000036726 0.000039434 0.000032649 -0.000001536 0.000024704 0.000004294 0.000007532 -0.000038722 -0.000012287 0.000093930 -0.000005024 0.000018915 -0.000053636 -0.000044794 -0.000019626 -0.000004678 -0.000068293 -0.000007357 -0.000036735 0.000039427 -0.000032619 -0.000007543 -0.000038687 0.000012269 0.000004687 -0.000068319 0.000007343 0.000001560 0.000024672 -0.000004293 -0.000093916 -0.000004995 -0.000018908 288.4755999999999 AuxInfo=1/0/N:10,11,13,14,9,12,7,8,2,3,5,6,1,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)/rA:26SSSSSSCCCCCCCCHHHHHHHHHHHH/rB:;;;;;s1s2s3;s4s5s6s7;s1;s2;s3s10;s4s9;s5;s6s13;s9;s9;s10;s11;s10;s12;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000280718 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H12S6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.4755999999999 0 1 AuxInfo=1/0/N:10,11,13,14,9,12,7,8,2,3,5,6,1,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)/rA:26SSSSSSCCCCCCCCHHHHHHHHHHHH/rB:;;;;;s1s2s3;s4s5s6s7;s1;s2;s3s10;s4s9;s5;s6s13;s9;s9;s10;s11;s10;s12;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16552.inp" -scrdir="/scratch/" chk=000280718-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000280718 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 32 32 32 32 32 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 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| 0.000263 0.000082 0.006115 0.002320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.549090e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1825.3214598450 212 456 212 78 78 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.4755999999999 AuxInfo=1/0/N:10,11,13,14,9,12,7,8,2,3,5,6,1,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)/rA:26SSSSSSCCCCCCCCHHHHHHHHHHHH/rB:;;;;;s1s2s3;s4s5s6s7;s1;s2;s3s10;s4s9;s5;s6s13;s9;s9;s10;s11;s10;s12;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.149140 0.000000 2.994743 3.121206 0.000000 3.583415 3.321863 4.617484 0.000000 4.617483 3.358649 3.448694 2.994741 0.000000 3.321865 4.542868 3.358652 3.149139 3.121205 0.000000 1.909487 1.900076 1.914353 2.869059 2.857172 2.809793 0.000000 2.869058 2.809791 2.857173 1.909487 1.914353 1.900077 1.540258 0.000000 1.898378 3.471833 4.587532 2.860222 5.053136 4.031349 2.909989 3.289564 0.000000 3.654965 1.890062 2.782916 5.068092 4.490948 5.452251 2.737064 4.078957 4.625201 0.000000 4.045674 2.761898 1.897314 5.435934 4.081405 5.049789 2.831866 3.986273 5.381872 1.528498 0.000000 2.860222 4.031347 5.053138 1.898379 4.587532 3.471837 3.289565 2.909991 1.527859 5.515987 6.062760 0.000000 5.435937 5.049791 4.081416 4.045667 1.897315 2.761897 3.986277 2.831866 6.062759 5.950905 5.210593 5.381869 0.000000 5.068092 5.452248 4.490957 3.654955 2.782917 1.890062 4.078959 2.737063 5.515983 6.516176 5.950905 4.625195 1.528498 0.000000 2.417177 4.452313 5.363013 3.848702 6.118401 4.750048 3.862142 4.299972 1.105616 5.396974 6.193264 2.186778 7.011397 6.334839 0.000000 2.461659 2.953863 4.796267 3.010790 5.118743 4.751203 3.052657 3.600277 1.103428 4.190077 5.198796 2.191379 6.416818 6.085438 1.803979 0.000000 4.670985 2.443863 3.789218 5.761496 5.107293 6.451987 3.728210 4.951723 5.430639 1.103607 2.199654 6.321369 6.689067 7.380315 6.191457 4.824981 0.000000 4.648120 3.768426 2.447946 6.466939 5.083024 5.792949 3.739846 4.953215 6.149923 2.194265 1.103871 6.948586 6.024998 6.760927 6.851240 6.004000 2.662474 0.000000 3.256036 2.468386 3.033285 5.393391 5.246792 5.640359 2.966598 4.468028 4.327876 1.102644 2.192120 5.457142 6.589090 6.957383 4.913602 3.947699 1.811062 2.508763 0.000000 3.848702 4.750044 6.118402 2.417176 5.363011 4.452316 4.299972 3.862143 2.186778 6.334842 7.011397 1.105616 6.193259 5.396967 2.540182 2.578641 7.041836 7.920835 6.273506 0.000000 4.827838 3.005622 2.471924 5.534954 3.684008 5.286877 3.291118 4.111685 5.996578 2.186586 1.101251 6.477064 4.859954 5.842651 6.907345 5.762597 2.508269 1.813643 3.109910 7.387388 0.000000 3.010790 4.751202 5.118748 2.461661 4.796270 2.953869 3.600280 3.052661 2.191378 6.085443 6.416822 1.103428 5.198796 4.190075 2.578639 3.113007 6.990950 7.240138 5.988327 1.803979 6.856671 0.000000 6.466940 5.792947 5.083035 4.648109 2.447946 3.768426 4.953218 3.739845 6.948581 6.760924 6.024996 6.149916 1.103871 2.194266 7.920831 7.240131 7.395874 6.848682 7.487076 6.851230 5.521459 6.003998 0.000000 5.534962 5.286883 3.684024 4.827833 2.471923 3.005620 4.111693 3.291119 6.477066 5.842657 4.859960 5.996578 1.101249 2.186585 7.387391 6.856672 6.605570 5.521467 6.455923 6.907342 4.522077 5.762599 1.813643 0.000000 5.761499 6.451987 5.107306 4.670976 3.789219 2.443863 4.951728 3.728210 6.321366 7.380319 6.689071 5.430633 2.199654 1.103608 7.041835 6.990946 8.281517 7.395881 7.768622 6.191449 6.605567 4.824978 2.662475 2.508269 0.000000 5.393386 5.640351 5.246797 3.256022 3.033286 2.468387 4.468026 2.966595 5.457132 6.957378 6.589086 4.327866 2.192120 1.102643 6.273497 5.988316 7.768613 7.487074 7.410741 4.913589 6.455913 3.947692 2.508763 3.109908 1.811062 0.000000 C8H12S6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.4755999999999 AuxInfo=1/0/N:10,11,13,14,9,12,7,8,2,3,5,6,1,4/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)/rA:26SSSSSSCCCCCCCCHHHHHHHHHHHH/rB:;;;;;s1s2s3;s4s5s6s7;s1;s2;s3s10;s4s9;s5;s6s13;s9;s9;s10;s11;s10;s12;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4788395 0.3962099 0.3122702 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 39664 LenC2= 7733 LenP2D= 22299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.17D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2699.29289921834 -2699.30605212221 -0.013152903874 -2699.46051662933 -0.154464507118 -2699.47944528865 -0.018928659326 -2699.50752995618 -0.028084667521 -2699.50853471202 -0.001004755844 -2699.50858738658 -0.000052674555 -2699.50859123368 -0.000003847103 -2699.50846436021 0.000126873463 -2699.50846463171 -0.000000271495 -2699.50846451218 0.000000119530 -2699.50846483478 -0.000000322599 -2699.50846485648 -0.000000021701 -2699.50846485722 -0.000000000746 -2699.50846485733 -0.000000000103 -2699.50846485736 -0.000000000028 -2699.50846486 16 2.691342362761e+03 -1.005053543372e+04 2.834363146252e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 402653184 MDV= 147602532 LenX= 147602532 LenY= 147557147 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= 22578 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259733973. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.29D-14 1.23D-09 XBig12= 3.58D+02 5.49D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.29D-14 1.23D-09 XBig12= 9.38D+01 1.24D+00. 78 vectors produced by pass 2 Test12= 1.29D-14 1.23D-09 XBig12= 1.69D+00 1.58D-01. 78 vectors produced by pass 3 Test12= 1.29D-14 1.23D-09 XBig12= 1.06D-03 4.49D-03. 66 vectors produced by pass 4 Test12= 1.29D-14 1.23D-09 XBig12= 1.50D-07 4.23D-05. 8 vectors produced by pass 5 Test12= 1.29D-14 1.23D-09 XBig12= 1.64D-11 3.70D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.23D-09 XBig12= 2.67D-15 5.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 389 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.955 0.000 206.676 6.077 0.000 155.376 350.285 0.000 410.569 15.737 0.000 375.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1479.800S 2018-03-24T13:23:02.000+01:00 -88.09169 -88.09169 -88.08784 -88.08784 -88.08609 -88.08609 -10.00272 -10.00265 -9.93822 -9.93822 -9.93608 -9.93608 -9.93140 -9.93131 -7.69211 -7.69209 -7.68803 -7.68800 -7.68652 -7.68651 -5.71542 -5.71542 -5.71184 -5.71184 -5.71118 -5.71118 -5.71002 -5.71002 -5.70701 -5.70701 -5.70531 -5.70530 -5.70088 -5.70088 -5.69642 -5.69642 -5.69547 -5.69547 -0.81115 -0.77034 -0.74818 -0.70907 -0.69425 -0.67547 -0.66990 -0.63291 -0.60455 -0.55852 -0.55053 -0.53570 -0.53163 -0.45946 -0.43502 -0.43277 -0.41923 -0.41765 -0.40367 -0.39531 -0.38650 -0.37515 -0.36508 -0.35832 -0.35572 -0.35008 -0.32061 -0.31702 -0.30906 -0.29329 -0.29158 -0.28467 -0.28012 -0.26246 -0.22120 -0.20800 -0.20213 -0.19668 -0.19338 -0.18110 -0.04924 -0.02934 -0.02813 -0.02415 -0.00623 -0.00315 0.01636 0.02102 0.02299 0.03573 0.05880 0.05928 0.10487 0.10505 0.10815 0.11697 0.12244 0.12414 0.13017 0.15433 0.16517 0.16830 0.17793 0.18064 0.18348 0.18399 0.19290 0.21205 0.25457 0.26100 0.27027 0.27437 0.28365 0.28432 0.28659 0.28886 0.29632 0.29825 0.30185 0.30840 0.32084 0.33325 0.33710 0.39241 0.39809 0.41045 0.42634 0.43777 0.44564 0.44633 0.46349 0.46588 0.49870 0.51312 0.53624 0.53793 0.55158 0.56519 0.56826 0.57366 0.58967 0.59602 0.62100 0.63381 0.66357 0.68242 0.71985 0.73395 0.74456 0.76431 0.78374 0.79182 0.84459 0.87623 0.89122 0.89838 0.92558 0.93147 0.93954 0.94947 0.95535 1.00924 1.05958 1.06821 1.07497 1.09423 1.09614 1.10874 1.12518 1.13442 1.14308 1.14884 1.16809 1.22387 1.26942 1.28324 5.10400 5.11769 5.12052 5.12461 5.14059 5.14854 5.15028 5.16274 5.16935 5.17659 5.19203 5.20817 5.22344 5.23035 5.26036 5.26996 5.30650 5.31326 7.25427 7.41292 7.42657 7.48635 7.49427 7.52392 22.45100 22.49924 22.49936 22.51152 22.59135 22.60912 22.61328 22.65247 191.46684 191.65238 191.66248 191.73314 191.73658 191.77589 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S S S S S C C C C C C C C H H H H H H H H H H H H 0.328540 0.328362 0.345146 0.328540 0.345146 0.328362 -0.794572 -0.794570 -0.607164 -0.608635 -0.622873 -0.607164 -0.622873 -0.608635 0.254140 0.282665 0.263992 0.262855 0.283026 0.254140 0.284518 0.282665 0.262855 0.284518 0.263991 0.283026 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 S S S S S S C C C C C C C C 0.328540 0.328362 0.345146 0.328540 0.345146 0.328362 -0.794572 -0.794570 -0.070360 -0.061618 -0.075500 -0.070360 -0.075500 -0.061617 0.00000 9.44709176e-07 -1.55745974e-01 -5.20770021e-06 2.00954722e+02 9.15253522e-05 2.06675656e+02 6.07729192e+00 1.05406597e-05 1.55375542e+02 -0.0024 -0.0023 -0.0023 3.2095 7.3093 12.2218 41.5496 44.2701 86.1133 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.5389 44.1222 86.0884 117.4167 130.4534 158.6075 193.6340 193.6572 227.7142 232.0017 250.5705 250.6391 275.4171 303.5130 320.4342 326.2491 392.1449 404.2595 422.4777 435.2722 436.8978 587.0977 616.1708 619.4084 620.9948 624.9712 627.2007 630.7997 662.0434 679.7573 756.6890 778.2981 856.2348 856.3823 863.5226 916.3309 946.1228 948.2774 1007.8164 1008.3290 1030.2992 1053.2215 1109.6928 1110.5486 1135.5165 1146.7410 1149.7398 1174.3261 1256.8010 1257.4702 1267.8053 1286.7919 1290.6651 1293.4933 1419.5055 1424.3377 1425.2863 1425.7303 1435.1735 1435.6882 3006.3384 3014.3301 3022.2324 3022.2784 3029.8395 3030.2854 3081.4379 3093.9103 3098.9144 3098.9207 3115.9355 3116.1892 3.5558 4.1311 8.5446 4.4247 5.9909 6.8992 5.4423 8.2424 10.2096 8.9766 2.4902 2.9537 3.1666 7.1014 11.5190 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