Gaussian 09 GINC-KIMIK2023 CBGUSER 000144701 EM64L-G09RevD.01 20-Jul-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 120.107 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:22CCCCCCCCC3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2s3;s2s4;s3;s4s7;s5;s6s9;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29833.inp" -scrdir="/scratch/" chk=000144701.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 2 3 4 11 5 6 12 5 7 13 6 8 14 9 15 10 16 8 17 18 19 20 10 21 22 1.5069 1.5378 1.5377 1.088 1.5504 1.5505 1.0873 1.5745 1.5258 1.0962 1.5746 1.5259 1.0961 1.4899 1.094 1.4901 1.0938 1.5352 1.0948 1.0968 1.0968 1.0949 1.3422 1.0801 1.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 7 1 1 1 6 6 8 2 2 2 3 3 9 2 2 2 4 4 10 3 3 3 8 8 17 4 4 4 7 7 19 5 5 10 6 6 9 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 8 8 8 8 8 8 9 9 9 10 10 10 3 4 11 4 11 11 5 6 12 6 12 12 5 7 13 7 13 13 6 8 14 8 14 14 3 9 15 9 15 15 4 10 16 10 16 16 8 17 18 17 18 18 7 19 20 19 20 20 10 21 21 9 22 22 91.092 91.1005 120.4433 106.1144 120.5399 120.548 91.3732 91.3687 121.3461 101.8775 121.6923 121.69 89.3254 103.6398 114.4068 121.3721 112.1592 113.1487 89.3235 103.6413 114.4152 121.3579 112.1613 113.1535 88.1346 104.9476 114.7771 116.9029 114.82 114.076 88.1329 104.9391 114.7812 116.9067 114.8244 114.0732 107.6002 112.0276 109.9146 111.7581 108.9298 106.5825 107.6013 109.9086 112.0286 108.9391 111.7574 106.5778 110.9542 124.0761 124.9695 110.9488 124.0724 124.9786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3 3 3 4 4 4 11 11 11 2 2 2 4 4 4 11 11 11 2 2 2 3 3 3 11 11 11 1 1 1 6 6 6 12 12 12 1 1 1 5 5 5 12 12 12 1 1 1 7 7 7 13 13 13 1 1 1 5 5 5 13 13 13 1 1 1 8 8 8 14 14 14 1 1 1 6 6 6 14 14 14 2 2 3 3 15 15 2 2 4 4 16 16 3 3 3 17 17 17 18 18 18 5 5 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 5 6 12 5 6 12 5 6 12 5 7 13 5 7 13 5 7 13 6 8 14 6 8 14 6 8 14 3 9 15 3 9 15 3 9 15 4 10 16 4 10 16 4 10 16 2 9 15 2 9 15 2 9 15 8 17 18 8 17 18 8 17 18 2 10 16 2 10 16 2 10 16 7 19 20 7 19 20 7 19 20 10 21 10 21 10 21 9 22 9 22 9 22 4 19 20 4 19 20 4 19 20 6 22 6 22 -2.1147 -104.0326 126.9296 104.0277 2.1097 -126.928 -129.0352 129.0468 0.0091 2.082 124.2823 -112.0527 -89.3793 32.821 156.486 128.9267 -108.8729 14.7921 -2.077 -124.2623 112.0606 89.3779 -32.8075 -156.4845 -128.932 108.8827 -14.7944 2.0661 -115.3133 118.6521 93.7541 -23.6253 -149.6599 -126.7152 115.9054 -10.1292 -2.061 115.321 -118.6519 -93.7526 23.6293 149.6565 126.7155 -115.9026 10.1246 -2.0242 103.8107 -118.5705 -107.6311 -1.7963 135.8225 114.1692 -139.996 -2.3772 -19.9961 -143.2164 98.4878 77.6913 -45.5289 -163.8248 -144.4806 92.2991 -25.9968 2.0193 -103.8056 118.5702 107.6245 1.7996 -135.8246 -114.1829 139.9922 2.368 19.9645 -98.5278 143.1855 -77.7169 163.7908 45.5041 144.4634 25.971 -92.3156 15.6822 -164.4592 -79.9232 99.9354 142.151 -37.9904 -15.6982 164.4615 79.9019 -99.9384 -142.164 37.9957 0.0209 119.135 -123.366 123.406 -117.4799 0.0191 -119.0946 0.0195 117.5185 0.0109 179.8495 -179.8461 -0.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3545 LenP2D= 13400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 8.50D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00455 0.01279 0.01347 0.01754 0.01869 0.01943 0.02457 0.02554 0.02590 0.02940 0.03256 0.03714 0.03775 0.03928 0.04529 0.04743 0.05069 0.05137 0.05399 0.05450 0.05630 0.05787 0.06665 0.06732 0.07350 0.07360 0.07606 0.08133 0.10356 0.10553 0.11500 0.12593 0.13079 0.15425 0.15974 0.15975 0.19035 0.21790 0.22331 0.24471 0.26107 0.27425 0.27990 0.28046 0.30117 0.30270 0.33136 0.33972 0.34037 0.34104 0.34115 0.34256 0.34333 0.34371 0.34513 0.35094 0.35153 0.35986 0.36022 0.51238 RFO step: Lambda=-2.64300314D-06. 1 2 3 0.00138868 0.00000194 0.00000000 0.00000310 0.00000251 0.00000251 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 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.98063 2.96632 2.96631 2.07804 2.97650 2.97650 2.07837 3.05596 2.92644 2.08613 3.05598 2.92646 2.08613 2.87018 2.08386 2.87018 2.08386 2.96847 2.08955 2.09163 2.09163 2.08955 2.58105 2.07023 2.07023 1.58056 1.58057 2.18396 1.79371 2.09983 2.09984 1.58634 1.58634 2.20052 1.77740 2.09463 2.09461 1.56426 1.88011 2.01562 2.04806 1.94929 1.97196 1.56426 1.88013 2.01562 2.04801 1.94932 1.97196 1.55197 1.82482 2.04606 2.03282 1.96407 1.99817 1.55196 1.82482 2.04606 2.03280 1.96408 1.99818 1.85963 1.93894 1.92114 1.94419 1.92810 1.87262 1.85963 1.92120 1.93889 1.92812 1.94417 1.87263 1.93411 2.16141 2.18685 1.93411 2.16141 2.18685 -0.00808 -1.78578 2.24467 1.78575 0.00805 -2.24469 -2.25275 2.25274 0.00000 0.00787 2.07951 -1.98127 -1.57516 0.49648 2.71888 2.31600 -1.89555 0.32686 -0.00784 -2.07942 1.98133 1.57518 -0.49640 -2.71883 -2.31599 1.89562 -0.32682 0.00785 -2.03614 2.01359 1.59778 -0.44621 -2.67966 -2.32331 1.91589 -0.31756 -0.00782 2.03615 -2.01357 -1.59775 0.44622 2.67968 2.32333 -1.91589 0.31758 -0.00788 1.83777 -2.08810 -1.92488 -0.07922 2.27809 2.04145 -2.39608 -0.03876 -0.31539 -2.43595 1.77559 1.41360 -0.70696 -2.77861 -2.56290 1.59972 -0.47193 0.00785 -1.83779 2.08807 1.92486 0.07922 -2.27810 -2.04149 2.39605 0.03873 0.31518 -1.77585 2.43568 -1.41380 2.77836 0.70670 2.56273 0.47170 -1.59996 0.29532 -2.88770 -1.38324 1.71692 2.55765 -0.62537 -0.29535 2.88769 1.38321 -1.71694 -2.55768 0.62535 0.00013 2.08667 -2.11701 2.11735 -2.07929 0.00021 -2.08634 0.00020 2.07971 0.00002 3.09943 -3.09941 0.00000 -0.00033 -0.00018 -0.00018 -0.00005 -0.00018 -0.00018 -0.00006 -0.00006 -0.00014 -0.00007 -0.00006 -0.00014 -0.00007 -0.00039 -0.00002 -0.00039 -0.00002 -0.00008 0.00005 -0.00021 -0.00021 0.00005 0.00019 -0.00014 -0.00014 0.00004 0.00004 -0.00003 0.00003 -0.00003 -0.00003 0.00005 0.00005 -0.00002 0.00000 -0.00003 -0.00003 -0.00004 0.00001 -0.00004 0.00002 -0.00004 0.00007 -0.00004 0.00001 -0.00004 0.00002 -0.00005 0.00007 -0.00005 0.00003 -0.00005 0.00009 -0.00007 0.00003 -0.00005 0.00003 -0.00005 0.00009 -0.00007 0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00009 -0.00004 -0.00003 0.00004 -0.00001 0.00000 0.00007 -0.00001 -0.00002 -0.00009 0.00004 0.00003 -0.00004 0.00001 0.00000 -0.00007 0.00001 -0.00008 -0.00010 0.00007 -0.00001 -0.00004 0.00001 -0.00008 -0.00010 -0.00001 0.00008 0.00010 -0.00007 0.00001 0.00004 -0.00001 0.00008 0.00010 -0.00001 0.00001 0.00008 0.00000 0.00002 0.00009 -0.00008 -0.00006 0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00008 0.00000 -0.00002 -0.00009 0.00008 0.00006 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00002 0.00005 -0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00005 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00046 0.00001 0.00001 -0.00016 -0.00046 -0.00046 -0.00003 0.00089 0.00003 -0.00008 0.00089 0.00002 -0.00008 -0.00020 -0.00010 -0.00021 -0.00010 0.00021 -0.00010 -0.00029 -0.00029 -0.00010 0.00001 -0.00007 -0.00007 -0.00005 -0.00005 0.00103 0.00002 -0.00041 -0.00042 0.00019 0.00019 0.00200 -0.00047 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1.87286 1.85944 1.92199 1.93857 1.92812 1.94365 1.87287 1.93379 2.16144 2.18723 1.93379 2.16145 2.18723 -0.00805 -1.78534 2.24490 1.78533 0.00803 -2.24492 -2.25295 2.25293 -0.00001 0.00783 2.07951 -1.97944 -1.57557 0.49610 2.72034 2.31742 -1.89409 0.33014 -0.00782 -2.07946 1.97947 1.57559 -0.49605 -2.72031 -2.31740 1.89414 -0.33011 0.00781 -2.03809 2.01062 1.59807 -0.44783 -2.68231 -2.32638 1.91091 -0.32357 -0.00779 2.03809 -2.01060 -1.59804 0.44783 2.68233 2.32640 -1.91091 0.32359 -0.00785 1.83801 -2.08615 -1.92523 -0.07938 2.27965 2.04010 -2.39723 -0.03821 -0.31521 -2.43481 1.77612 1.41362 -0.70598 -2.77823 -2.56315 1.60044 -0.47182 0.00783 -1.83803 2.08614 1.92523 0.07937 -2.27965 -2.04012 2.39721 0.03819 0.31508 -1.77629 2.43464 -1.41375 2.77807 0.70581 2.56303 0.47167 -1.60059 0.29640 -2.88409 -1.38260 1.72010 2.55815 -0.62233 -0.29641 2.88408 1.38259 -1.72011 -2.55817 0.62231 0.00008 2.08747 -2.11625 2.11646 -2.07934 0.00013 -2.08726 0.00013 2.07960 0.00000 3.10200 -3.10200 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000387 0.000075 0.007686 0.001389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.922760e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 2 3 4 11 5 6 12 5 7 13 6 8 14 9 15 10 16 8 17 18 19 20 10 21 22 1.5773 1.5697 1.5697 1.0997 1.5751 1.5751 1.0998 1.6171 1.5486 1.1039 1.6172 1.5486 1.1039 1.5188 1.1027 1.5188 1.1027 1.5708 1.1057 1.1068 1.1068 1.1057 1.3658 1.0955 1.0955 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 7 1 1 1 6 6 8 2 2 2 3 3 9 2 2 2 4 4 10 3 3 3 8 8 17 4 4 4 7 7 19 5 5 10 6 6 9 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 8 8 8 8 8 8 9 9 9 10 10 10 3 4 11 4 11 11 5 6 12 6 12 12 5 7 13 7 13 13 6 8 14 8 14 14 3 9 15 9 15 15 4 10 16 10 16 16 8 17 18 17 18 18 7 19 20 19 20 20 10 21 21 9 22 22 90.5595 90.5598 125.1314 102.7719 120.3112 120.3121 90.8903 90.8904 126.0807 101.8373 120.0132 120.0126 89.6253 107.7222 115.4863 117.3455 111.6863 112.9848 89.6253 107.7236 115.4867 117.3425 111.6876 112.9849 88.9212 104.5546 117.2307 116.4718 112.5328 114.4869 88.921 104.5546 117.2308 116.4708 112.5335 114.4872 106.5491 111.0932 110.073 111.394 110.4718 107.2932 106.5487 110.0764 111.0901 110.4731 111.3925 107.2937 110.8164 123.8396 125.2973 110.8162 123.8396 125.2974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3 3 3 4 4 4 11 11 11 2 2 2 4 4 4 11 11 11 2 2 2 3 3 3 11 11 11 1 1 1 6 6 6 12 12 12 1 1 1 5 5 5 12 12 12 1 1 1 7 7 7 13 13 13 1 1 1 5 5 5 13 13 13 1 1 1 8 8 8 14 14 14 1 1 1 6 6 6 14 14 14 2 2 3 3 15 15 2 2 4 4 16 16 3 3 3 17 17 17 18 18 18 5 5 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 5 6 12 5 6 12 5 6 12 5 7 13 5 7 13 5 7 13 6 8 14 6 8 14 6 8 14 3 9 15 3 9 15 3 9 15 4 10 16 4 10 16 4 10 16 2 9 15 2 9 15 2 9 15 8 17 18 8 17 18 8 17 18 2 10 16 2 10 16 2 10 16 7 19 20 7 19 20 7 19 20 10 21 10 21 10 21 9 22 9 22 9 22 4 19 20 4 19 20 4 19 20 6 22 6 -0.4631 -102.3174 128.6102 102.3157 0.4613 -128.6111 -129.073 129.0727 0.0003 0.451 119.1469 -113.5186 -90.2499 28.446 155.7805 132.6972 -108.6069 18.7276 -0.4493 -119.1423 113.5218 90.2513 -28.4416 -155.7776 -132.6963 108.6108 -18.7252 0.4495 -116.6624 115.3702 91.5461 -25.5659 -153.5333 -133.1157 109.7724 -18.195 -0.4479 116.6629 -115.3692 -91.5443 25.5664 153.5343 133.1171 -109.7722 18.1957 -0.4517 105.2966 -119.6391 -110.2873 -4.5391 130.5252 116.9665 -137.2853 -2.221 -18.0704 -139.5698 101.7339 80.9934 -40.506 -159.2023 -146.8435 91.657 -27.0393 0.45 -105.2979 119.6376 110.2866 4.5388 -130.5258 -116.9688 137.2833 2.2188 18.0587 -101.7487 139.5543 -81.0046 159.1881 40.491 146.8335 27.0262 -91.6709 16.9206 -165.453 -79.2541 98.3723 146.5426 -35.831 -16.9222 165.4524 79.2519 -98.3735 -146.5445 35.8301 0.0072 119.5574 -121.2958 121.3151 -119.1347 0.0121 -119.5385 0.0117 119.1585 0.001 177.5844 -177.5833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.107 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:22CCCCCCCCC3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2s3;s2s4;s3;s4s7;s5;s6s9;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.506915 0.000000 1.537769 2.173442 0.000000 1.537668 2.173527 2.458000 0.000000 2.187837 1.550439 1.574456 2.897836 0.000000 2.187803 1.550507 2.897834 1.574559 2.407800 0.000000 2.408219 3.270481 1.525829 2.470242 2.703398 3.317462 0.000000 2.408248 3.270458 2.470138 1.525936 3.317236 2.703394 1.535200 0.000000 3.174970 2.411524 2.611839 3.181448 1.489934 2.334977 3.043349 3.364706 0.000000 3.175076 2.411588 3.181447 2.612136 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16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.17427 0.81402 0.72802 0.53827 0.88262 0.85222 0.90928 0.12612 -0.00048 0.23643 1.17432 0.81398 0.73135 0.54693 0.88628 0.83522 0.90659 0.12438 0.04284 0.22625 1.17435 0.81404 0.72947 0.57207 0.84381 0.90111 0.86929 0.06402 0.15413 0.07847 1.17435 0.81404 0.72948 0.57210 0.84378 0.90116 0.86928 0.06415 0.15411 0.07841 1.17431 0.81407 0.72939 0.58602 0.86175 0.90823 0.86758 0.09674 0.17397 0.03381 1.17431 0.81407 0.72939 0.58605 0.86173 0.90825 0.86753 0.09680 0.17397 0.03393 1.17427 0.81418 0.72826 0.61086 0.91156 0.86336 0.90263 0.20647 0.09826 0.16121 1.17427 0.81418 0.72826 0.61091 0.91157 0.86334 0.90259 0.20649 0.09827 0.16119 1.17444 0.81405 0.76007 0.48916 0.78454 0.93193 0.88619 0.21914 0.06273 0.14282 1.17444 0.81405 0.76007 0.48920 0.78454 0.93190 0.88617 0.21916 0.06271 0.14291 0.52530 0.19520 0.52458 0.20008 0.52197 0.23080 0.52200 0.23073 0.52219 0.22811 0.52227 0.22796 0.51859 0.26399 0.52000 0.26021 0.52002 0.26017 0.51856 0.26402 0.52202 0.23221 0.52206 0.23215 -0.3414 0.0001 -0.2496 0.4229 -60.5144 -57.5882 -58.3239 0.0000 0.8839 -0.0002 -1.7056 1.2206 0.4850 0.0000 0.8839 -0.0002 -1.8195 0.0028 -3.5018 5.4006 0.0033 -0.5403 6.9439 -0.0009 -2.3348 0.0001 -614.9608 -411.0285 -373.0181 0.0040 6.4120 -0.0034 -0.0038 12.1745 -0.0008 -162.0736 -158.0826 -127.9449 0.0032 6.8587 0.0018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:22CCCCCCCCC3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2s3;s2s4;s3;s4s7;s5;s6s9;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.577284 0.000000 1.569711 2.236106 0.000000 1.569706 2.236108 2.453038 0.000000 2.246320 1.575094 1.617146 2.934895 0.000000 2.246321 1.575094 2.934920 1.617154 2.445338 0.000000 2.518351 3.340523 1.548605 2.500307 2.704456 3.339989 0.000000 2.518376 3.340497 2.500306 1.548614 3.339906 2.704428 1.570845 0.000000 3.264147 2.447481 2.666784 3.234508 1.518834 2.376295 3.007531 3.345154 0.000000 3.264152 2.447480 3.234544 2.666776 2.376297 1.518834 3.345287 3.007447 1.365833 0.000000 1.099650 2.386055 2.327138 2.327143 3.172988 3.172988 3.272697 3.272757 4.332946 4.332951 0.000000 2.395975 1.099826 3.164515 3.164523 2.328853 2.328846 4.406189 4.406170 3.209359 3.209351 2.857815 0.000000 2.274628 2.996516 1.103930 3.440857 2.270063 3.967461 2.225299 3.428313 3.500222 4.262070 2.619337 3.710463 0.000000 2.274628 2.996546 3.440850 1.103930 3.967453 2.270087 3.428272 2.225308 4.262045 3.500219 2.619348 3.710511 4.329656 0.000000 3.033374 2.299230 2.279895 3.979048 1.102730 3.437668 3.509819 4.373639 2.216141 3.291310 3.753967 2.647652 2.447987 4.976305 0.000000 3.033369 2.299232 3.979069 2.279912 3.437673 1.102731 4.373719 3.509810 3.291319 2.216146 3.753957 2.647645 4.976306 2.448030 4.335418 0.000000 3.394986 3.839478 2.203033 3.268934 2.847276 3.731151 1.105744 2.226529 2.711378 3.255659 4.260029 4.892001 2.794790 4.255033 3.547477 4.784694 0.000000 3.120748 4.222223 2.190861 3.248403 3.615553 4.336660 1.106844 2.215592 4.072282 4.448203 3.578835 5.238186 2.408123 3.993949 4.270621 5.329617 1.781966 0.000000 3.120934 4.222303 3.248547 2.190911 4.336677 3.615530 2.215607 1.106842 4.448080 4.072152 3.579108 5.238286 3.994183 2.408145 5.329659 4.270591 2.958145 2.345095 0.000000 3.394898 3.839261 3.268782 2.203001 3.730828 2.847086 2.226507 1.105742 3.255241 2.711041 4.260014 4.891789 4.254930 2.794849 4.784362 3.547354 2.377521 2.958246 1.781967 0.000000 4.253526 3.494563 3.380557 4.228950 2.315204 3.434521 3.519318 4.064348 1.095516 2.189710 5.305770 4.178114 4.045727 5.269034 2.653597 4.295559 2.888708 4.496855 5.137306 3.820908 0.000000 4.253534 3.494561 4.228994 3.380556 3.434524 2.315205 4.064506 3.519242 2.189711 1.095517 5.305777 4.178102 5.269073 4.045724 4.295549 2.653601 3.821360 5.137480 4.496666 2.888410 2.631855 0.000000 2.0853267 1.6641429 1.6128029 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3537 LenP2D= 13355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.06D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -387.420018706602 -387.466536668112 -0.046517961511 -387.621624014347 -0.155087346235 -387.622641635509 -0.001017621161 -387.623731974180 -0.001090338671 -387.623763034814 -0.000031060635 -387.623764514405 -0.000001479591 -387.623761929489 0.000002584917 -387.623762155915 -0.000000226427 -387.623762087758 0.000000068158 -387.623762192671 -0.000000104914 -387.623762195470 -0.000000002799 -387.623762195546 -0.000000000076 -387.623762195540 0.000000000005 -387.623762195535 0.000000000005 -387.623762196 15 3.864063089706e+02 -1.996520158090e+03 6.743181492827e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31120111. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34307802e-01 4.22283619e-05 -9.81860098e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.019043513 -0.000042248 -0.032569577 0.027399225 0.000034996 -0.008356896 -0.019576252 -0.004092365 -0.004023279 -0.019499488 0.004052836 -0.003905182 0.011331895 -0.011626663 -0.004878023 0.011314219 0.011468047 -0.004779484 -0.000142372 -0.013838401 0.012736215 -0.000093315 0.013885408 0.012742491 0.005846796 -0.013861818 0.007081610 0.005742777 0.013879256 0.006963653 -0.008965007 0.000004941 -0.004423140 0.010420451 -0.000002049 -0.003172793 -0.001514079 -0.004622192 -0.000637737 -0.001533591 0.004661707 -0.000655723 -0.001188412 -0.008145546 0.000493649 -0.001136221 0.008246125 0.000444090 0.002655182 -0.002872890 0.006892644 -0.004817577 -0.004845526 -0.001336925 -0.004850672 0.004840043 -0.001330041 0.002653671 0.002854231 0.006844770 0.002485489 -0.006467453 0.007912908 0.002510793 0.006489565 0.007956770 0.032569577 0.009334185 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -387.638241204325 -387.638294015351 -0.000052811026 -387.638293021747 0.000000993605 -387.638295100723 -0.000002078976 -387.638272459006 0.000022641717 -387.638272713915 -0.000000254909 -387.638272710556 0.000000003359 -387.638272732386 -0.000000021830 -387.638272732940 -0.000000000554 -387.638272733129 -0.000000000189 -387.638272733131 -0.000000000003 -387.638272733139 -0.000000000007 -387.638272733 12 3.855444923488e+02 -1.978123427041e+03 6.656670239344e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31119193. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 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 -9.895031 -9.895024 -9.892762 -9.892754 -9.891590 -9.891109 -9.889915 -9.886408 -9.880706 -9.880647 -0.810518 -0.708057 -0.672096 -0.668066 -0.577608 -0.566513 -0.523384 -0.509685 -0.464490 -0.436633 -0.433611 -0.420811 -0.395111 -0.382197 -0.361942 -0.337989 -0.326864 -0.306923 -0.298518 -0.279805 -0.271468 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3.855444923488D+02 PT404.800S 2017-07-20T00:21:56.000+02:00 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 C C C C C C C C C C H H H H H H H H H H H H -0.260775 -0.288154 -0.200779 -0.200868 -0.245876 -0.246025 -0.471076 -0.471060 -0.265065 -0.265143 0.279505 0.275337 0.247235 0.247268 0.249703 0.249779 0.217421 0.219791 0.219809 0.217412 0.245766 0.245798 0.00000 -9.89111 -9.88991 -9.88641 -9.88071 -9.88065 -0.81052 -0.70806 -0.67210 -0.66807 -0.57761 -0.56651 -0.52338 -0.50968 -0.46449 -0.43663 -0.43361 -0.42081 -0.39511 -0.38220 -0.36194 -0.33799 -0.32686 -0.30692 -0.29852 -0.27980 -0.27147 -0.26262 -0.25051 -0.24093 -0.22860 -0.19602 -0.02351 0.06999 0.07769 0.09182 0.09757 0.11450 0.12153 0.13414 0.14175 0.15234 0.15842 0.15870 0.16667 0.17164 0.17568 0.18712 0.21315 0.22464 0.22778 0.24356 0.24595 0.27591 0.28196 0.28492 0.29601 0.30303 0.30419 0.31812 0.32098 0.32684 0.32838 0.34068 0.37179 0.37647 0.39013 0.39296 0.41574 0.42221 0.43515 0.45463 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-1.02762 0.38797 -1.10545 0.20920 2.33930 2.65161 -0.34813 -0.61632 -0.10018 0.01196 -0.07652 -0.01256 -0.02896 -0.01949 -0.00233 -0.02449 0.01482 0.03009 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.17441 0.81407 0.72991 0.56960 0.85359 0.83892 0.89379 0.14260 0.03185 0.20368 1.17444 0.81402 0.73248 0.56696 0.86329 0.82458 0.88806 0.15239 0.03671 0.19726 1.17445 0.81405 0.72950 0.58915 0.82806 0.89177 0.85349 0.08508 0.16009 0.07284 1.17445 0.81405 0.72950 0.58915 0.82806 0.89179 0.85348 0.08508 0.16012 0.07281 1.17440 0.81409 0.72826 0.60485 0.84651 0.89874 0.85140 0.10223 0.17245 0.05411 1.17440 0.81409 0.72826 0.60484 0.84651 0.89874 0.85139 0.10225 0.17244 0.05411 1.17434 0.81421 0.72699 0.63418 0.90786 0.85056 0.88798 0.19964 0.10980 0.15111 1.17434 0.81421 0.72699 0.63419 0.90786 0.85055 0.88799 0.19966 0.10980 0.15111 1.17450 0.81408 0.75964 0.50734 0.77064 0.91997 0.87970 0.22586 0.05772 0.13881 1.17450 0.81408 0.75964 0.50735 0.77065 0.91996 0.87971 0.22587 0.05769 0.13884 0.51907 0.22912 0.51872 0.22578 0.51899 0.24135 0.51899 0.24135 0.51838 0.24179 0.51837 0.24179 0.51388 0.27038 0.51580 0.26861 0.51580 0.26859 0.51388 0.27037 0.51515 0.24758 0.51515 0.24758 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 C C C C C C C C C C H H H H H H H H H H H H -0.252409 -0.250196 -0.198479 -0.198486 -0.247021 -0.247025 -0.456662 -0.456683 -0.248272 -0.248282 0.251804 0.255499 0.239660 0.239662 0.239831 0.239833 0.215737 0.215593 0.215604 0.215751 0.237269 0.237271 0.00000 -1.44153555e-01 5.72633718e-06 -3.07421986e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3664 0.0000 -0.0781 0.3746 -61.0879 -57.3738 -58.5580 0.0003 0.8906 0.0000 -2.0813 1.6328 0.4486 0.0003 0.8906 0.0000 -1.7828 0.0015 0.6533 5.3681 0.0026 -0.6500 7.1346 -0.0002 -0.8169 -0.0002 -619.9656 -418.8217 -399.2802 0.0064 2.1790 0.0000 -0.0046 13.3752 -0.0035 -164.3216 -160.8929 -134.0049 0.0015 6.6723 0.0013 0 -387.6382727 2.63E-9 2.059E-4 -1.5474199,1.2139188,0.3335012,0.0002019,0.6621153,0.0000241 C01 [X(C10H12)] -0.1441536 0.0000057 -0.0307422 @ 0.000573333 -0.000003291 0.000114950 -0.000587022 0.000001346 -0.000065088 -0.000270014 0.000037306 0.000094043 -0.000270425 -0.000035497 0.000097313 0.000286643 0.000380583 0.000520046 0.000286118 -0.000379935 0.000517995 -0.000150819 -0.000019150 -0.000223101 -0.000146757 0.000018065 -0.000224221 -0.000132929 -0.000408279 -0.000190069 -0.000133398 0.000409075 -0.000189861 -0.000010389 0.000000883 0.000065812 0.000112560 -0.000000547 0.000160343 0.000163270 0.000074539 -0.000119071 0.000164452 -0.000074533 -0.000119277 -0.000150404 0.000005305 -0.000149128 -0.000151293 -0.000006089 -0.000148892 0.000015699 0.000003076 0.000044083 0.000184508 0.000101895 0.000014178 0.000184386 -0.000101852 0.000012126 0.000013978 -0.000002268 0.000045741 0.000009399 0.000062131 -0.000128870 0.000009103 -0.000062762 -0.000129051 120.107 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:22CCCCCCCCC3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2s3;s2s4;s3;s4s7;s5;s6s9;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000144701 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:22CCCCCCCCC3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2s3;s2s4;s3;s4s7;s5;s6s9;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17516.inp" -scrdir="/scratch/" chk=000144701-Freq.chk nprocshared=8 mem=21GB #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 000144701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000658 0.000207 0.009630 0.002703 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.058598e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 539.2736545536 124 288 124 36 36 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 22 22 22 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 0 120.107 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:22CCCCCCCCC3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2s3;s2s4;s3;s4s7;s5;s6s9;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.577284 0.000000 1.569710 2.236106 0.000000 1.569706 2.236107 2.453038 0.000000 2.246320 1.575094 1.617146 2.934896 0.000000 2.246321 1.575093 2.934920 1.617154 2.445338 0.000000 2.518351 3.340523 1.548605 2.500307 2.704456 3.339989 0.000000 2.518375 3.340496 2.500306 1.548614 3.339907 2.704427 1.570845 0.000000 3.264147 2.447481 2.666785 3.234508 1.518834 2.376294 3.007531 3.345154 0.000000 3.264152 2.447479 3.234544 2.666776 2.376297 1.518833 3.345287 3.007447 1.365833 0.000000 1.099650 2.386055 2.327137 2.327143 3.172988 3.172988 3.272697 3.272757 4.332946 4.332950 0.000000 2.395975 1.099826 3.164515 3.164523 2.328852 2.328846 4.406189 4.406170 3.209358 3.209350 2.857814 0.000000 2.274628 2.996516 1.103930 3.440857 2.270063 3.967461 2.225299 3.428314 3.500222 4.262070 2.619337 3.710463 0.000000 2.274628 2.996546 3.440850 1.103930 3.967453 2.270087 3.428273 2.225307 4.262045 3.500219 2.619349 3.710511 4.329657 0.000000 3.033374 2.299231 2.279895 3.979049 1.102730 3.437668 3.509819 4.373639 2.216141 3.291310 3.753967 2.647652 2.447987 4.976306 0.000000 3.033369 2.299233 3.979069 2.279913 3.437674 1.102732 4.373719 3.509810 3.291319 2.216146 3.753958 2.647646 4.976306 2.448030 4.335419 0.000000 3.394986 3.839478 2.203034 3.268935 2.847277 3.731150 1.105744 2.226529 2.711378 3.255659 4.260029 4.892001 2.794790 4.255033 3.547477 4.784694 0.000000 3.120748 4.222223 2.190861 3.248403 3.615553 4.336659 1.106844 2.215593 4.072282 4.448202 3.578834 5.238185 2.408123 3.993949 4.270621 5.329618 1.781966 0.000000 3.120933 4.222302 3.248547 2.190911 4.336677 3.615530 2.215607 1.106841 4.448080 4.072152 3.579108 5.238285 3.994183 2.408145 5.329659 4.270591 2.958145 2.345095 0.000000 3.394898 3.839261 3.268782 2.203001 3.730829 2.847086 2.226508 1.105742 3.255242 2.711042 4.260014 4.891789 4.254930 2.794849 4.784362 3.547355 2.377521 2.958245 1.781967 0.000000 4.253526 3.494562 3.380557 4.228950 2.315204 3.434521 3.519318 4.064348 1.095516 2.189709 5.305770 4.178113 4.045726 5.269034 2.653598 4.295559 2.888708 4.496855 5.137306 3.820909 0.000000 4.253534 3.494561 4.228994 3.380556 3.434525 2.315204 4.064506 3.519241 2.189711 1.095517 5.305777 4.178102 5.269072 4.045724 4.295549 2.653601 3.821360 5.137479 4.496665 2.888411 2.631855 0.000000 C10H12 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 0 120.107 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3/rA:22CCCCCCCCC3C3HHHHHHHHHHHH/rB:s1;s1;s1;s2s3;s2s4;s3;s4s7;s5;s6s9;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0853269 1.6641432 1.6128028 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= 3570 NPrTT= 18012 LenC2= 3537 LenP2D= 13355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.06D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -387.460177481063 -387.502215130582 -0.042037649519 -387.636511884367 -0.134296753784 -387.637214699877 -0.000702815511 -387.638294419671 -0.001079719794 -387.638326439910 -0.000032020238 -387.638328456231 -0.000002016321 -387.638321711625 0.000006744606 -387.638321923226 -0.000000211600 -387.638321919834 0.000000003392 -387.638321937229 -0.000000017395 -387.638321937481 -0.000000000252 -387.638321937535 -0.000000000054 -387.638321937539 -0.000000000004 -387.638321937531 0.000000000008 -387.638321938 15 3.855442286304e+02 -1.978123090484e+03 6.656668853625e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31119649. IVT= 66666 IEndB= 66666 NGot= 2818572288 MDV= 2788470498 LenX= 2788470498 LenY= 2788454681 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31123385. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.59D-15 1.45D-09 XBig12= 1.38D+02 7.72D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.59D-15 1.45D-09 XBig12= 4.05D+01 2.29D+00. 66 vectors produced by pass 2 Test12= 4.59D-15 1.45D-09 XBig12= 8.02D-02 3.39D-02. 66 vectors produced by pass 3 Test12= 4.59D-15 1.45D-09 XBig12= 1.24D-05 5.60D-04. 36 vectors produced by pass 4 Test12= 4.59D-15 1.45D-09 XBig12= 1.05D-09 4.24D-06. 3 vectors produced by pass 5 Test12= 4.59D-15 1.45D-09 XBig12= 4.54D-14 3.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 303 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.357 -0.001 94.498 2.618 0.001 86.464 144.780 -0.004 183.289 8.372 0.005 144.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT542.400S 2017-07-22T01:30:43.000+02:00 -9.89503 -9.89503 -9.89276 -9.89276 -9.89161 -9.89113 -9.88992 -9.88641 -9.88071 -9.88065 -0.81052 -0.70806 -0.67209 -0.66807 -0.57761 -0.56651 -0.52338 -0.50969 -0.46450 -0.43664 -0.43361 -0.42081 -0.39512 -0.38220 -0.36194 -0.33799 -0.32687 -0.30692 -0.29852 -0.27980 -0.27147 -0.26262 -0.25051 -0.24093 -0.22860 -0.19603 -0.02351 0.06996 0.07769 0.09183 0.09755 0.11450 0.12153 0.13414 0.14175 0.15234 0.15842 0.15869 0.16667 0.17163 0.17568 0.18712 0.21314 0.22464 0.22779 0.24355 0.24595 0.27591 0.28196 0.28492 0.29601 0.30302 0.30421 0.31812 0.32098 0.32684 0.32835 0.34068 0.37178 0.37647 0.39013 0.39295 0.41573 0.42216 0.43515 0.45460 0.45629 0.46743 0.47035 0.48875 0.50132 0.51141 0.54055 0.54769 0.55555 0.59523 0.60737 0.61090 0.61338 0.67102 0.69471 0.72821 0.76661 0.92354 0.92629 0.99651 1.00833 1.04401 1.05122 1.05875 1.08116 1.09656 1.11366 1.12529 1.16658 1.17874 1.18612 1.24597 1.24951 1.26606 1.30424 1.43342 1.51453 1.51949 22.40723 22.52644 22.58672 22.59377 22.62384 22.65107 22.66502 22.69827 22.71674 22.72480 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 C C C C C C C C C C H H H H H H H H H H H H -0.252463 -0.250103 -0.198574 -0.198582 -0.247046 -0.247048 -0.456600 -0.456620 -0.248281 -0.248291 0.251849 0.255453 0.239673 0.239675 0.239862 0.239863 0.215729 0.215591 0.215600 0.215744 0.237284 0.237286 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C -0.000613 0.005350 0.041099 0.041093 -0.007184 -0.007186 -0.025280 -0.025276 -0.010997 -0.011005 0.00000 1.42621860e-01 -7.04074012e-06 3.65988819e-02 9.03565337e+01 -9.35549504e-04 9.44976091e+01 2.61788855e+00 9.42210355e-04 8.64640659e+01 -0.0007 -0.0005 -0.0005 5.6350 29.1161 38.3001 138.6760 245.0239 301.4470 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 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 138.3563 245.0227 301.4458 433.6079 511.5156 584.0321 602.0293 647.0034 680.8586 709.6923 756.3359 776.8838 785.1890 802.7201 820.8179 868.3902 892.4998 914.9498 916.9462 922.6574 944.5031 945.0681 985.6122 1003.5795 1018.1248 1052.1874 1074.9379 1094.0124 1116.8643 1124.0184 1145.0401 1149.7419 1164.7215 1196.8602 1210.1257 1224.8047 1227.1323 1228.8681 1236.3084 1250.6575 1266.6445 1280.7323 1299.9524 1309.5148 1332.4872 1450.1638 1467.0138 1592.9445 2981.7603 2995.8384 3028.6470 3031.4450 3036.0596 3048.6677 3049.2476 3060.1967 3068.6367 3091.3943 3128.9540 3164.0515 2.0819 3.0925 2.4145 2.2890 2.9934 4.1264 3.7933 5.4944 4.2643 1.8534 1.5280 4.2284 3.0443 1.9762 1.7639 1.8103 2.5510 1.6604 2.4523 2.1280 4.7100 1.3395 1.3880 2.2732 1.4778 1.8480 1.8303 1.2073 2.1804 1.3916 1.5377 2.6018 1.3821 1.5056 1.2747 1.4416 1.4285 1.6463 1.2998 1.6015 1.3373 1.7362 1.5056 1.4635 1.8063 1.0795 1.0962 6.0962 1.0600 1.0627 1.0895 1.0880 1.0977 1.0901 1.0894 1.1023 1.0896 1.0982 1.0861 1.1070 0.0235 0.1094 0.1293 0.2536 0.4615 0.8293 0.8100 1.3551 1.1647 0.5500 0.5150 1.5036 1.1058 0.7502 0.7002 0.8043 1.1972 0.8190 1.2148 1.0674 2.4756 0.7049 0.7944 1.3489 0.9026 1.2054 1.2461 0.8513 1.6025 1.0359 1.1879 2.0264 1.1046 1.2707 1.0998 1.2742 1.2674 1.4648 1.1705 1.4759 1.2642 1.6779 1.4990 1.4786 1.8896 1.3375 1.3900 9.1140 5.5526 5.6196 5.8879 5.8909 5.9617 5.9694 5.9682 6.0818 6.0452 6.1835 6.2651 6.5298 0.0198 0.3845 0.1035 7.8989 0.7052 0.5927 1.0783 1.1219 1.6960 5.6077 42.9499 2.2178 3.6028 15.0850 12.3377 0.0502 7.7346 0.5484 2.3992 6.0357 3.9929 0.9802 0.1730 3.2580 1.0715 0.3753 1.0662 0.7538 0.0172 0.9629 0.4916 0.6445 0.3670 2.7899 0.0069 2.8756 1.2554 0.4496 0.8981 1.5653 0.1255 6.6393 4.5144 2.2891 6.2001 6.2364 14.3418 2.3219 23.5794 64.6349 16.2281 17.9970 2.4166 2.9745 132.6928 36.2788 63.2820 84.8925 9.5730 30.3171 6 6 6 6 6 6 6 6 6 6 1 1 1 1 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