Gaussian 09 GINC-KIMIK2030 CBGUSER 000219223 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.14979999999997 0 1 AuxInfo=1/0/N:13,14,9,8,2,4,1,10,6,3,12,7,11,5/CRV:8.3,9.3,11.2,12.2,13.3,14.3/rA:34CCCCC3C3C2CCC3C3C2CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s5;;s8;s8;s10;s7s11;s9;s11;s1;s1;s2;s2;s3;s3;s4;s4;s6;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4926.inp" -scrdir="/scratch/" chk=000219223.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219223 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 8 8 8 8 9 9 9 10 10 11 11 13 13 13 14 14 14 2 3 15 16 4 17 18 5 19 20 6 21 22 6 7 23 12 9 10 24 25 13 26 27 11 28 12 14 29 30 31 32 33 34 1.534 1.5351 1.1053 1.1075 1.5366 1.1049 1.1073 1.5095 1.1103 1.1085 1.4976 1.1114 1.1088 1.3463 1.4189 1.089 1.2101 1.537 1.496 1.1112 1.1111 1.5265 1.1076 1.1081 1.3469 1.0919 1.4215 1.4989 1.096 1.0959 1.0959 1.0989 1.0991 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 2 2 2 3 3 15 1 1 1 4 4 17 1 1 1 5 5 19 2 2 2 6 6 21 3 3 6 4 4 5 9 9 9 10 10 24 8 8 8 13 13 26 8 8 11 10 10 12 9 9 9 29 29 30 11 11 11 32 32 33 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 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 3 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 6 7 7 5 23 23 10 24 25 24 25 25 13 26 27 26 27 27 11 28 28 12 14 14 29 30 31 30 31 31 32 33 34 33 34 34 110.9341 110.2872 109.6849 109.9365 109.6234 106.2646 110.8017 110.2958 109.6709 110.0847 109.6053 106.2786 112.1215 110.1643 109.8857 108.4921 110.0918 105.8876 112.7817 109.8333 109.7028 108.539 109.9147 105.8275 123.2218 115.4411 121.3289 123.221 115.3197 121.4521 111.5796 109.6341 109.9712 111.1883 108.908 105.3711 111.6615 109.9468 109.525 109.7916 109.9078 105.8423 124.9152 114.8136 120.2681 120.3313 124.8401 114.8273 111.1155 111.6716 111.6799 107.3832 107.3415 107.4149 111.2923 110.7524 112.1181 107.3131 107.4848 107.6626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 A63 A64 5 7 5 7 7 12 7 12 12 11 12 11 20 32 20 32 -1 -1 -2 -2 179.6707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6365 179.9314 180.1652 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 3 3 3 15 15 15 16 16 16 2 2 2 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 19 19 20 20 2 2 21 21 22 22 3 3 7 7 3 3 6 6 10 10 10 24 24 24 25 25 25 9 9 24 24 25 25 8 8 8 26 26 26 27 27 27 8 8 28 28 10 10 10 12 12 12 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 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 6 6 6 6 6 6 6 6 6 6 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 6 7 6 7 6 7 5 23 5 23 5 23 4 23 4 23 10 14 10 14 13 26 27 13 26 27 13 26 27 11 28 11 28 11 28 29 30 31 29 30 31 29 30 31 12 14 12 14 32 33 34 32 33 34 -59.9506 177.8972 61.1797 178.0012 55.849 -60.8685 61.2975 -60.8546 -177.5721 45.1293 -75.8018 167.9062 167.3818 46.4507 -69.8413 -76.155 162.9138 46.6219 44.1235 -77.0799 166.999 166.3989 45.1955 -70.7256 -77.0456 161.7511 45.83 -16.6237 164.4077 105.2679 -73.7007 -139.284 41.7474 -15.62 165.3443 106.3164 -72.7193 -138.3772 42.5871 1.591 -179.4308 -179.4994 -0.5212 0.8071 -179.571 -178.2219 1.4001 -179.7698 58.1085 -57.793 -56.1435 -178.2652 65.8332 59.266 -62.8557 -178.7572 136.1138 -44.5236 13.3719 -167.2654 -102.3042 77.0585 -179.8445 -59.9714 60.3296 -57.6337 62.2395 -177.4595 58.3994 178.2725 -61.4265 178.9913 -0.5655 -0.3389 -179.8957 -132.2168 108.4933 -11.7875 48.2047 -71.0852 168.634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 6637 LenP2D= 21485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.37D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00095 0.00167 0.00276 0.00376 0.00420 0.00574 0.01029 0.01203 0.01367 0.01577 0.01657 0.02897 0.02926 0.02988 0.03361 0.03537 0.03928 0.04091 0.04135 0.04240 0.04795 0.04877 0.04896 0.05243 0.05511 0.05540 0.05577 0.05709 0.05966 0.07074 0.07384 0.07408 0.07933 0.08013 0.08316 0.09191 0.09277 0.09413 0.09500 0.09732 0.11560 0.12155 0.12181 0.12838 0.14659 0.15956 0.16001 0.16013 0.16019 0.16062 0.16100 0.16215 0.18600 0.19127 0.21884 0.22042 0.23027 0.23267 0.24816 0.25903 0.27809 0.28078 0.28298 0.28604 0.29354 0.30232 0.30550 0.32179 0.32290 0.32447 0.32504 0.32581 0.32690 0.32762 0.32802 0.32858 0.32873 0.32894 0.33099 0.33136 0.33179 0.33674 0.33757 0.33887 0.34139 0.34143 0.34206 0.34775 0.34939 0.37466 0.42720 0.43113 0.53686 0.62224 1.00525 RFO step: Lambda=-2.25521806D-09. 1 2 0.00032466 0.00000009 0.00000008 0.00000006 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 R29 R30 R31 R32 R33 R34 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.91985 2.91978 2.09129 2.09489 2.92330 2.09080 2.09422 2.89837 2.09672 2.09129 2.86322 2.10198 2.09565 2.59564 2.70565 2.07593 2.35033 2.94118 2.85418 2.08922 2.10038 2.91713 2.09457 2.09256 2.60034 2.07995 2.71499 2.88316 2.08886 2.09110 2.09084 2.08935 2.09004 2.08185 1.93467 1.93027 1.90263 1.91618 1.91017 1.86862 1.92754 1.93151 1.90465 1.91981 1.90996 1.86932 1.96023 1.92253 1.92771 1.89760 1.90217 1.85006 1.96405 1.91542 1.92569 1.90455 1.90967 1.84029 2.12308 2.03699 2.12311 2.16367 2.04958 2.06993 1.96412 1.90352 1.88145 1.94974 1.90427 1.85640 1.96126 1.90414 1.90209 1.91523 1.92110 1.85699 2.23402 2.00985 2.03920 2.09599 2.17723 2.00995 1.94345 1.93754 1.93867 1.88189 1.88114 1.87843 1.92618 1.92734 1.96053 1.86757 1.89018 1.88908 3.06852 3.07688 3.11340 3.17781 -1.07867 3.07436 1.02158 3.07496 0.94481 -1.10797 1.02498 -1.10517 3.12524 0.81027 -1.30765 2.93773 2.94804 0.83012 -1.20768 -1.28890 2.87636 0.83856 0.77039 -1.35398 2.90872 2.90741 0.78304 -1.23745 -1.32668 2.83214 0.81165 -0.27036 2.87555 1.86177 -1.27550 -2.41230 0.73362 -0.23541 2.90761 1.89512 -1.24504 -2.38274 0.76029 -0.02232 3.11782 3.11473 -0.02831 -0.00754 3.12944 3.13850 -0.00771 3.07527 0.94712 -1.07375 -1.03407 3.12097 1.10010 0.97460 -1.15355 3.10877 2.06247 -1.06216 -0.08574 3.07282 -2.13325 1.02531 3.13709 -1.04912 1.04030 -1.02426 1.07272 -3.12105 1.01373 3.11071 -1.08306 -3.13233 0.01339 -0.00795 3.13777 -2.15889 2.06297 -0.04767 0.98665 -1.07468 3.09787 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00008 -0.00002 -0.00002 0.00000 0.00012 0.00004 0.00007 -0.00001 0.00009 0.00001 -0.00016 -0.00016 -0.00016 -0.00016 -0.00016 -0.00016 -0.00017 -0.00017 -0.00017 -0.00017 -0.00017 -0.00009 -0.00009 -0.00014 -0.00014 -0.00016 -0.00014 -0.00014 -0.00016 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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-0.00013 -0.00012 -0.00010 -0.00011 -0.00010 -0.00008 -0.00005 -0.00004 -0.00002 0.00023 0.00013 0.00015 0.00005 0.00022 0.00012 -0.00025 -0.00024 -0.00025 -0.00026 -0.00025 -0.00026 -0.00030 -0.00029 -0.00030 -0.00016 -0.00016 -0.00006 -0.00006 -0.00029 -0.00029 -0.00031 -0.00029 -0.00029 -0.00031 2.91985 2.91978 2.09129 2.09489 2.92329 2.09080 2.09422 2.89837 2.09673 2.09128 2.86324 2.10197 2.09565 2.59565 2.70564 2.07594 2.35034 2.94113 2.85420 2.08921 2.10039 2.91713 2.09457 2.09256 2.60033 2.07996 2.71502 2.88313 2.08887 2.09111 2.09084 2.08935 2.09004 2.08185 1.93464 1.93026 1.90266 1.91618 1.91015 1.86866 1.92759 1.93152 1.90461 1.91980 1.90996 1.86930 1.96017 1.92248 1.92775 1.89761 1.90220 1.85008 1.96411 1.91549 1.92567 1.90446 1.90964 1.84028 2.12304 2.03702 2.12311 2.16371 2.04956 2.06992 1.96415 1.90359 1.88148 1.94970 1.90418 1.85640 1.96130 1.90413 1.90212 1.91521 1.92109 1.85697 2.23401 2.00985 2.03921 2.09595 2.17724 2.00998 1.94345 1.93755 1.93867 1.88190 1.88114 1.87842 1.92615 1.92738 1.96051 1.86756 1.89019 1.88909 3.06850 3.07687 3.11340 3.17786 -1.07865 3.07436 1.02161 3.07502 0.94484 -1.10791 1.02498 -1.10519 3.12524 0.81066 -1.30721 2.93815 2.94839 0.83052 -1.20731 -1.28851 2.87680 0.83898 0.76999 -1.35436 2.90831 2.90705 0.78270 -1.23781 -1.32706 2.83177 0.81126 -0.27082 2.87513 1.86123 -1.27601 -2.41279 0.73316 -0.23504 2.90807 1.89556 -1.24452 -2.38236 0.76075 -0.02225 3.11781 3.11477 -0.02836 -0.00794 3.12900 3.13816 -0.00808 3.07514 0.94700 -1.07385 -1.03418 3.12087 1.10002 0.97455 -1.15359 3.10875 2.06269 -1.06203 -0.08559 3.07287 -2.13303 1.02543 3.13684 -1.04936 1.04005 -1.02452 1.07247 -3.12131 1.01343 3.11042 -1.08336 -3.13248 0.01323 -0.00800 3.13771 -2.15918 2.06269 -0.04798 0.98636 -1.07497 3.09756 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001921 0.000325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.243690e-09 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 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 8 8 8 8 9 9 9 10 10 11 11 13 13 13 14 14 14 2 3 15 16 4 17 18 5 19 20 6 21 22 6 7 23 12 9 10 24 25 13 26 27 11 28 12 14 29 30 31 32 33 34 1.5451 1.5451 1.1067 1.1086 1.5469 1.1064 1.1082 1.5338 1.1095 1.1067 1.5152 1.1123 1.109 1.3736 1.4318 1.0985 1.2437 1.5564 1.5104 1.1056 1.1115 1.5437 1.1084 1.1073 1.376 1.1007 1.4367 1.5257 1.1054 1.1066 1.1064 1.1056 1.106 1.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 15 1 1 1 4 4 17 1 1 1 5 5 19 2 2 2 6 6 21 3 3 6 4 4 5 9 9 9 10 10 24 8 8 8 13 13 26 8 8 11 10 10 12 9 9 9 29 29 30 11 11 11 32 32 33 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 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 3 15 16 15 16 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 6 7 7 5 23 23 10 24 25 24 25 25 13 26 27 26 27 27 11 28 28 12 14 14 29 30 31 30 31 31 32 33 34 33 34 34 110.8486 110.5964 109.0125 109.789 109.4444 107.0639 110.4398 110.6674 109.1283 109.9972 109.4329 107.104 112.313 110.1526 110.4495 108.7242 108.9864 106.0006 112.5319 109.7455 110.3337 109.1224 109.4158 105.4406 121.6436 116.7107 121.6452 123.9694 117.4325 118.598 112.536 109.0638 107.7992 111.7118 109.1065 106.3638 112.3722 109.0992 108.9815 109.7347 110.0711 106.3976 127.9998 115.1558 116.8378 120.0914 124.7463 115.1619 111.3516 111.0129 111.0775 107.8244 107.7815 107.6264 110.3619 110.4285 112.3302 107.0036 108.2991 108.2365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 A62 A63 5 7 5 7 12 7 12 11 12 20 32 20 -1 -1 -2 175.8133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.2922 178.385 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 3 3 3 15 15 15 16 16 16 2 2 2 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 19 19 20 20 2 2 21 21 22 22 3 3 7 7 3 3 6 6 10 10 10 24 24 24 25 25 25 9 9 24 24 25 25 8 8 8 26 26 26 27 27 27 8 8 28 28 10 10 10 12 12 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 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 6 6 6 6 6 6 6 6 6 6 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 6 7 6 7 6 7 5 23 5 23 5 23 4 23 4 23 10 14 10 14 13 26 27 13 26 27 13 26 27 11 28 11 28 11 28 29 30 31 29 30 31 29 30 31 12 14 12 14 32 33 34 32 33 -61.8033 176.1481 58.5325 176.1822 54.1335 -63.482 58.7271 -63.3216 179.0628 46.4252 -74.9228 168.3197 168.9105 47.5624 -69.195 -73.8484 164.8036 48.0461 44.14 -77.5774 166.6571 166.5823 44.8649 -70.9006 -76.013 162.2696 46.5041 -15.4907 164.757 106.6717 -73.0805 -138.2145 42.0333 -13.4883 166.594 108.5824 -71.3353 -136.5208 43.5615 -1.2789 178.6379 178.4612 -1.622 -0.4321 179.3035 179.8226 -0.4419 176.2 54.2658 -61.5213 -59.2476 178.8182 63.0311 55.8407 -66.0935 178.1194 118.1706 -60.8573 -4.9125 176.0596 -122.2262 58.7459 179.7421 -60.11 59.605 -58.6856 61.4622 -178.8228 58.0826 178.2304 -62.0546 -179.4691 0.7672 -0.4552 179.781 -123.6951 118.1996 -2.7311 56.5308 -61.5745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:13,14,9,8,2,4,1,10,6,3,12,7,11,5/CRV:8.3,9.3,11.2,12.2,13.3,14.3/rA:34CCCCC3C3C2CCC3C3C2CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s5;;s8;s8;s10;s7s11;s9;s11;s1;s1;s2;s2;s3;s3;s4;s4;s6;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.534027 0.000000 1.535096 2.528346 0.000000 2.527611 1.536648 2.994009 0.000000 2.525927 2.865725 1.509498 2.502897 0.000000 2.864084 2.527126 2.513523 1.497616 1.346264 0.000000 3.801147 4.275877 2.476305 3.809434 1.418911 2.410847 0.000000 8.367173 9.138536 6.872041 8.778779 6.354467 7.338783 4.973191 0.000000 8.934526 9.896412 7.494793 9.648193 7.184515 8.264719 5.878969 1.536980 0.000000 6.878131 7.646567 5.383866 7.321662 4.873704 5.905392 3.512576 1.496031 2.508346 0.000000 6.328938 6.900725 4.891110 6.362391 4.050482 4.888996 2.631573 2.521679 3.682323 1.346897 0.000000 4.948960 5.481957 3.546955 4.974281 2.629015 3.524311 1.210115 3.814739 4.812861 2.401757 1.421473 0.000000 10.456280 11.394733 9.007280 11.106900 8.655879 9.696059 7.317830 2.534645 1.526463 3.862790 4.953497 6.202202 0.000000 7.319585 7.676461 5.980541 6.877037 4.870885 5.382502 3.530175 3.059509 4.341430 2.523411 1.498914 2.461015 5.313712 0.000000 1.105274 2.179594 2.176058 3.490142 3.467452 3.919845 4.635233 8.903510 9.377975 7.439344 7.047519 5.718793 10.895619 8.150645 0.000000 1.107471 2.173537 2.173685 2.779971 2.910910 3.141288 4.100667 8.588141 9.046798 7.119381 6.551770 5.204994 10.569619 7.493042 1.770247 0.000000 2.179452 1.104937 3.489908 2.179064 3.918396 3.463944 5.336299 10.202597 10.914280 8.707964 7.966887 6.545754 12.422043 8.722657 2.496977 2.520790 0.000000 2.173215 1.107281 2.780237 2.174672 3.152246 2.922232 4.454279 9.164770 10.006642 7.694995 6.990847 5.609558 11.479495 7.784022 2.520614 3.089416 1.769988 0.000000 2.182725 2.913300 1.110279 3.579740 2.138796 3.123733 2.846042 6.846061 7.531300 5.396582 5.028203 3.776914 9.010525 6.181691 2.437063 3.081525 3.879279 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AuxInfo=1/0/N:13,14,9,8,2,4,1,10,6,3,12,7,11,5/CRV:8.3,9.3,11.2,12.2,13.3,14.3/rA:34CCCCC3C3C2CCC3C3C2CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s5;;s8;s8;s10;s7s11;s9;s11;s1;s1;s2;s2;s3;s3;s4;s4;s6;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545120 0.000000 1.545081 2.544401 0.000000 2.539661 1.546945 3.025341 0.000000 2.557168 2.905464 1.533751 2.551083 0.000000 2.874062 2.546575 2.539593 1.515151 1.373556 0.000000 3.853042 4.327100 2.525168 3.867248 1.431769 2.449535 0.000000 8.482148 9.274619 6.977174 8.952030 6.466185 7.503399 5.085331 0.000000 9.057006 10.023395 7.624143 9.751778 7.256258 8.343509 5.942692 1.556407 0.000000 6.986224 7.765589 5.481394 7.467173 4.964279 6.039274 3.601852 1.510365 2.550591 0.000000 6.412516 6.994854 4.962264 6.481697 4.109850 4.994153 2.678780 2.594948 3.666140 1.376039 0.000000 5.011909 5.561296 3.594877 5.082254 2.673554 3.620541 1.243742 3.883150 4.815174 2.437224 1.436713 0.000000 10.585523 11.541904 9.139998 11.258472 8.763913 9.831290 7.425277 2.575715 1.543681 3.920674 5.009484 6.260515 0.000000 7.412880 7.777342 6.061469 6.999590 4.932490 5.486907 3.568461 3.176147 4.274939 2.571839 1.525701 2.501176 5.363975 0.000000 1.106661 2.194343 2.183977 3.506399 3.501115 3.938846 4.690110 9.002074 9.522079 7.537632 7.123862 5.773012 11.027695 8.239530 0.000000 1.108570 2.175395 2.180957 2.758202 2.917701 3.107609 4.134448 8.698453 9.130091 7.223471 6.627245 5.257177 10.670822 7.575175 1.781463 0.000000 2.195051 1.106402 3.509561 2.188098 3.964714 3.485656 5.394991 10.343433 11.043663 8.833246 8.069671 6.633477 12.570629 8.834540 2.508668 2.543810 0.000000 2.176633 1.108213 2.765016 2.182180 3.156012 2.928316 4.464284 9.255109 10.124106 7.766836 7.036435 5.641945 11.607159 7.835219 2.545523 3.088599 1.781428 0.000000 2.190796 2.919631 1.109536 3.608975 2.162414 3.160941 2.894183 6.945666 7.710602 5.488168 5.091527 3.815541 9.174724 6.254057 2.450452 3.090720 3.882401 2.705221 0.000000 2.192436 3.500176 1.106662 3.945588 2.163684 3.335030 2.679707 6.500396 6.956400 5.051510 4.736972 3.503870 8.475663 5.977335 2.590744 2.451969 4.355679 3.819260 1.769942 0.000000 2.933118 2.189279 3.637663 1.112320 3.189322 2.153399 4.437132 9.459652 10.138643 7.991497 6.986693 5.616905 11.655656 7.442046 3.890435 2.720813 2.434971 3.085970 4.414931 4.371709 0.000000 3.495371 2.194331 3.935706 1.108968 3.339138 2.154669 4.529574 9.550413 10.463607 8.094219 7.032396 5.686639 11.938789 7.394930 4.353696 3.818237 2.606514 2.443790 4.324182 4.929737 1.767453 0.000000 3.963011 3.540602 3.530597 2.244126 2.130245 1.098537 2.662927 7.415485 8.315741 6.031408 4.828364 3.609640 9.752950 5.013637 5.035507 4.097470 4.396565 3.860548 4.098714 4.219589 2.662802 2.505642 0.000000 9.062330 9.728346 7.571383 9.247732 6.861595 7.754673 5.435963 1.105568 2.183741 2.176910 2.768596 4.192942 2.807051 2.768431 9.673443 9.261244 10.807492 9.711600 7.579961 7.191290 9.736737 9.763828 7.510432 0.000000 8.885356 9.666301 7.351652 9.459875 6.960828 8.048044 5.628800 1.111474 2.171492 2.148385 3.301381 4.480927 2.762257 3.940332 9.316000 9.212965 10.744296 9.532465 7.156103 6.909266 10.060627 10.021109 8.021917 1.774839 0.000000 8.668531 9.752913 7.268767 9.642604 7.123024 8.312257 5.918357 2.186293 1.108396 2.752488 3.999734 4.911820 2.183344 4.918186 9.023760 8.747052 10.741477 9.856259 7.323097 6.503387 10.034714 10.422351 8.429152 3.094600 2.533955 0.000000 8.904778 9.868718 7.544143 9.488714 7.079061 8.081389 5.785970 2.183976 1.107335 2.806558 3.611264 4.697787 2.186872 4.068760 9.446078 8.854478 10.859835 10.081525 7.787425 6.855904 9.765501 10.227654 7.994583 2.526611 3.085864 1.774178 0.000000 6.449551 7.374601 4.948058 7.287287 4.736514 5.961437 3.535383 2.214943 2.879852 1.100662 2.114825 2.606405 4.294178 3.538355 6.872473 6.720949 8.415845 7.364578 4.887665 4.398355 7.832646 7.995598 6.152687 3.128608 2.548533 2.633149 3.233533 0.000000 11.094702 12.138213 9.705008 11.884400 9.405147 10.489264 8.114846 3.541041 2.201669 4.743620 5.827005 6.999789 1.105380 6.220444 11.503230 11.098898 13.132888 12.270687 9.803189 8.952397 12.212016 12.624266 10.445272 3.820351 3.783811 2.533016 2.533863 4.996245 0.000000 10.898620 11.848925 9.419146 11.660091 9.130601 10.249888 7.807609 2.841157 2.198288 4.223108 5.422927 6.652874 1.106564 5.870482 11.270114 11.080534 12.890692 11.820690 9.325861 8.781343 12.141092 12.314279 10.222226 3.176423 2.570927 2.546331 3.111470 4.480900 1.787505 0.000000 11.094100 11.949881 9.639508 11.536870 9.100412 10.066492 7.710789 2.838097 2.198999 4.260376 5.143012 6.498456 1.106423 5.175098 11.618767 11.172132 12.995285 12.014569 9.701288 9.052642 11.923201 12.152849 9.868224 2.618311 3.116294 3.109859 2.555595 4.863163 1.786904 1.786093 0.000000 7.329155 7.663022 6.108428 6.739015 4.871265 5.253550 3.624117 3.959136 4.787897 3.303706 2.173495 2.763238 5.908038 1.105635 8.235402 7.347356 8.667390 7.860518 6.483735 6.023250 7.030810 7.153590 4.671226 3.554660 4.854493 5.423197 4.332105 4.180697 6.642842 6.559929 5.686439 0.000000 7.470147 7.633445 6.152033 6.804537 4.930989 5.328402 3.677149 3.911298 5.188632 3.275450 2.174615 2.800995 6.207523 1.105999 8.315629 7.743796 8.694907 7.578767 6.240093 6.257571 7.343569 7.045092 4.766666 3.460367 4.465869 5.808734 5.102392 4.163460 7.134255 6.593062 5.975252 1.777879 0.000000 8.432294 8.852210 7.044713 8.098871 5.988709 6.585290 4.595825 2.760571 3.813282 2.731299 2.195146 3.450499 4.655991 1.101668 9.221966 8.583335 9.914164 8.893772 7.196187 6.877681 8.529680 8.493835 6.108256 2.026182 3.526376 4.645597 3.654308 3.819184 5.544234 5.177155 4.302211 1.789127 1.788716 0.000000 1.8758482 0.1884099 0.1750868 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= 170 170 171 172 172 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 6611 LenP2D= 21345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.39D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 171 171 171 171 171 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -544.292533961561 -544.408639063376 -0.116105101814 -544.622935788708 -0.214296725333 -544.622960192669 -0.000024403961 -544.629775653634 -0.006815460965 -544.630524194945 -0.000748541312 -544.630560973955 -0.000036779010 -544.630575380398 -0.000014406443 -544.630497915877 0.000077464521 -544.630497951714 -0.000000035837 -544.630498008965 -0.000000057251 -544.630498054864 -0.000000045899 -544.630498063470 -0.000000008606 -544.630498064337 -0.000000000868 -544.630498064377 -0.000000000039 -544.630498064373 0.000000000004 -544.630498064 16 5.421699253286e+02 -2.837105930167e+03 9.632150191519e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.46646377e-02 5.10097814e-02 1.34325704e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002181546 0.006093055 -0.002024557 -0.005880135 0.001418129 0.001448260 -0.002408798 0.011010603 -0.000424327 -0.009755193 -0.002133115 0.000267291 0.017986638 0.009777928 0.001120096 -0.016803264 -0.014582149 -0.001026158 -0.049240460 0.003200543 -0.001895264 0.002794194 -0.003410976 0.001288011 0.000248638 0.002102025 -0.002025379 0.017130134 0.010957917 0.002516639 -0.017176724 -0.008263609 -0.002394810 0.048291512 -0.003990201 0.002523507 0.004281894 0.003136163 -0.002732941 0.007545402 -0.010568300 -0.001065355 -0.000190928 0.001245360 0.000339471 -0.000089287 -0.001576598 -0.000587513 -0.001286169 -0.000204203 -0.000581467 0.001458243 0.000191687 0.000692925 0.000054420 0.000397130 -0.000370238 0.000333867 -0.001502966 0.001135092 -0.001478688 -0.000569650 -0.000248761 -0.000089011 -0.000921948 -0.000829731 0.006506221 -0.004031440 -0.000352580 0.000455947 0.004238292 0.000204327 0.002737836 0.002179759 0.000066827 -0.000714668 0.000518837 0.001120696 -0.000415004 -0.000884829 0.000417207 -0.004786892 0.003253694 0.000109776 0.003635143 0.003996881 -0.003859249 0.001286913 0.001232288 0.006725512 0.001135870 -0.006533875 -0.001594261 -0.003089015 -0.001520932 -0.002259665 -0.001598638 -0.002668575 0.003807396 0.001301548 -0.001586924 0.000489224 0.049240460 0.008501815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -544.638332827495 -544.638342305422 -0.000009477927 -544.638342289456 0.000000015966 -544.638342312951 -0.000000023495 -544.638342325616 -0.000000012665 -544.638342326247 -0.000000000631 -544.638342326258 -0.000000000011 -544.638342326272 -0.000000000013 -544.638342326 8 5.414991123568e+02 -2.817253907589e+03 9.536655886596e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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0.75534 0.39295 0.88111 0.90843 0.79666 -0.04044 -0.18492 0.21551 1.17448 0.81375 0.75252 0.35613 0.95099 0.80441 0.80275 -0.00327 0.23564 0.21152 1.17426 0.81437 0.72526 0.68360 0.86665 0.91684 0.91656 0.13469 0.22885 0.22631 1.17421 0.81428 0.72399 0.73422 0.92952 0.86712 0.92712 0.22581 0.17319 0.23010 0.51485 0.27915 0.51332 0.28093 0.51538 0.27778 0.51346 0.28138 0.51116 0.26841 0.51226 0.25943 0.50895 0.27772 0.51158 0.27278 0.51486 0.25802 0.51527 0.28469 0.50942 0.29227 0.51436 0.28507 0.51356 0.27360 0.51470 0.25283 0.51109 0.26919 0.51055 0.28059 0.51101 0.27827 0.50801 0.25714 0.50769 0.25696 0.51289 0.26849 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.409284 -0.411213 -0.522162 -0.432872 0.351446 -0.374421 -0.135172 -0.432193 -0.348327 -0.287822 0.286955 -0.098922 -0.687387 -0.799575 0.205997 0.205750 0.206844 0.205163 0.220433 0.228306 0.213336 0.215649 0.227124 0.200044 0.198309 0.200566 0.212841 0.232462 0.219719 0.208858 0.210724 0.234846 0.235355 0.218621 0.00000 -4.44320825e-02 7.05125110e-02 -3.83438931e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1129 0.1792 -0.0975 0.2332 -72.8556 -81.8649 -88.4301 -0.5901 0.7151 0.5887 8.1946 -0.8147 -7.3799 -0.5901 0.7151 0.5887 -40.3544 1.9839 3.7580 -7.1337 -0.6009 -0.1895 -8.5502 4.0131 2.5873 -0.4800 -7376.9896 -774.4966 -212.5150 -23.8711 37.2641 -37.2568 34.7931 15.5380 37.2866 -1351.4285 -1292.5612 -164.1944 16.5510 5.1578 -10.1750 0 -544.6383423 4.65E-9 4.566E-6 6.092503,-0.6057244,-5.4867786,-0.4387209,0.5316595,0.4376566 C01 [X(C14H20)] -0.0444321 0.0705125 -0.0383439 @ -0.000005068 0.000003421 -0.000002464 0.000003073 -0.000002335 -0.000001269 0.000006529 0.000004773 -0.000002614 -0.000012904 0.000008419 0.000002069 0.000009672 -0.000000072 -0.000002269 -0.000000992 -0.000000888 0.000000956 -0.000010390 -0.000000547 -0.000002632 0.000017957 0.000000999 -0.000015681 -0.000004109 -0.000011708 0.000011078 -0.000009082 -0.000002094 0.000000719 0.000012506 -0.000011377 -0.000000678 0.000000713 0.000005995 0.000000547 -0.000001144 0.000003159 -0.000001520 0.000000200 0.000004409 0.000001526 0.000001296 0.000000596 0.000001721 0.000002246 -0.000000762 0.000001534 -0.000000636 0.000000985 -0.000000656 0.000000191 0.000001215 -0.000000946 -0.000004476 -0.000001053 0.000002462 0.000000079 0.000000113 0.000003877 0.000004309 -0.000002377 -0.000000712 0.000000980 0.000001770 0.000000976 0.000000432 0.000000145 -0.000003114 -0.000005605 -0.000001760 0.000002809 -0.000004202 0.000000176 0.000004100 -0.000000487 0.000001217 0.000001577 0.000001768 0.000002740 -0.000001944 -0.000001136 0.000001350 -0.000000020 -0.000000199 -0.000002147 -0.000000221 0.000001309 -0.000001487 0.000000880 0.000000551 -0.000002731 0.000002527 -0.000002691 0.000001156 -0.000001292 -0.000000960 -0.000002808 -0.000001109 0.000000267 0.000001509 -0.000000217 168.14979999999997 AuxInfo=1/0/N:13,14,9,8,2,4,1,10,6,3,12,7,11,5/CRV:8.3,9.3,11.2,12.2,13.3,14.3/rA:34CCCCC3C3C2CCC3C3C2CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s5;;s8;s8;s10;s7s11;s9;s11;s1;s1;s2;s2;s3;s3;s4;s4;s6;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000219223 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.14979999999997 0 1 AuxInfo=1/0/N:13,14,9,8,2,4,1,10,6,3,12,7,11,5/CRV:8.3,9.3,11.2,12.2,13.3,14.3/rA:34CCCCC3C3C2CCC3C3C2CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s5;;s8;s8;s10;s7s11;s9;s11;s1;s1;s2;s2;s3;s3;s4;s4;s6;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27408.inp" -scrdir="/scratch/" chk=000219223-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219223 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000208 0.000038 0.086479 0.029759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.724309e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 777.4508575667 180 416 180 52 52 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:13,14,9,8,2,4,1,10,6,3,12,7,11,5/CRV:8.3,9.3,11.2,12.2,13.3,14.3/rA:34CCCCC3C3C2CCC3C3C2CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s5;;s8;s8;s10;s7s11;s9;s11;s1;s1;s2;s2;s3;s3;s4;s4;s6;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545120 0.000000 1.545081 2.544401 0.000000 2.539660 1.546946 3.025340 0.000000 2.557168 2.905465 1.533750 2.551083 0.000000 2.874062 2.546575 2.539593 1.515151 1.373556 0.000000 3.853043 4.327101 2.525168 3.867248 1.431770 2.449535 0.000000 8.482148 9.274619 6.977174 8.952029 6.466185 7.503399 5.085331 0.000000 9.057007 10.023396 7.624143 9.751777 7.256258 8.343510 5.942692 1.556407 0.000000 6.986225 7.765590 5.481395 7.467173 4.964279 6.039275 3.601852 1.510364 2.550591 0.000000 6.412516 6.994854 4.962264 6.481696 4.109850 4.994153 2.678779 2.594948 3.666140 1.376040 0.000000 5.011910 5.561297 3.594877 5.082254 2.673554 3.620542 1.243742 3.883149 4.815174 2.437224 1.436712 0.000000 10.585523 11.541905 9.139998 11.258472 8.763913 9.831290 7.425277 2.575716 1.543681 3.920674 5.009484 6.260515 0.000000 7.412880 7.777343 6.061468 6.999589 4.932490 5.486907 3.568461 3.176147 4.274939 2.571838 1.525700 2.501176 5.363976 0.000000 1.106661 2.194343 2.183977 3.506399 3.501114 3.938845 4.690110 9.002073 9.522079 7.537632 7.123862 5.773011 11.027695 8.239529 0.000000 1.108570 2.175395 2.180958 2.758202 2.917701 3.107609 4.134448 8.698453 9.130092 7.223472 6.627245 5.257178 10.670822 7.575175 1.781463 0.000000 2.195050 1.106402 3.509561 2.188098 3.964714 3.485655 5.394992 10.343433 11.043663 8.833246 8.069671 6.633477 12.570629 8.834539 2.508668 2.543809 0.000000 2.176633 1.108213 2.765016 2.182180 3.156012 2.928316 4.464284 9.255108 10.124106 7.766836 7.036435 5.641945 11.607159 7.835219 2.545523 3.088599 1.781429 0.000000 2.190797 2.919631 1.109536 3.608975 2.162414 3.160940 2.894183 6.945666 7.710602 5.488168 5.091526 3.815541 9.174724 6.254056 2.450451 3.090720 3.882401 2.705220 0.000000 2.192436 3.500176 1.106662 3.945587 2.163684 3.335030 2.679708 6.500396 6.956401 5.051511 4.736972 3.503871 8.475664 5.977336 2.590743 2.451969 4.355678 3.819260 1.769942 0.000000 2.933118 2.189280 3.637663 1.112319 3.189322 2.153398 4.437132 9.459651 10.138643 7.991497 6.986692 5.616905 11.655656 7.442045 3.890436 2.720813 2.434970 3.085970 4.414930 4.371708 0.000000 3.495371 2.194332 3.935706 1.108969 3.339139 2.154669 4.529575 9.550413 10.463607 8.094220 7.032396 5.686640 11.938790 7.394930 4.353696 3.818237 2.606514 2.443790 4.324182 4.929737 1.767453 0.000000 3.963011 3.540603 3.530597 2.244126 2.130246 1.098537 2.662927 7.415485 8.315742 6.031409 4.828364 3.609640 9.752950 5.013637 5.035507 4.097470 4.396565 3.860549 4.098714 4.219589 2.662802 2.505642 0.000000 9.062330 9.728347 7.571383 9.247732 6.861595 7.754673 5.435963 1.105568 2.183741 2.176910 2.768597 4.192942 2.807051 2.768431 9.673442 9.261244 10.807492 9.711600 7.579961 7.191290 9.736736 9.763829 7.510432 0.000000 8.885356 9.666302 7.351652 9.459875 6.960828 8.048044 5.628800 1.111474 2.171492 2.148385 3.301382 4.480927 2.762257 3.940332 9.316000 9.212966 10.744296 9.532465 7.156104 6.909267 10.060627 10.021109 8.021918 1.774839 0.000000 8.668531 9.752913 7.268766 9.642604 7.123023 8.312257 5.918357 2.186293 1.108397 2.752488 3.999734 4.911820 2.183345 4.918186 9.023759 8.747052 10.741477 9.856259 7.323097 6.503387 10.034713 10.422351 8.429152 3.094600 2.533955 0.000000 8.904779 9.868719 7.544144 9.488714 7.079061 8.081389 5.785971 2.183976 1.107335 2.806558 3.611264 4.697787 2.186872 4.068761 9.446078 8.854479 10.859836 10.081525 7.787425 6.855904 9.765501 10.227654 7.994583 2.526611 3.085864 1.774178 0.000000 6.449551 7.374601 4.948057 7.287286 4.736514 5.961437 3.535383 2.214942 2.879852 1.100663 2.114825 2.606404 4.294178 3.538355 6.872472 6.720949 8.415845 7.364578 4.887665 4.398355 7.832645 7.995598 6.152687 3.128608 2.548533 2.633149 3.233534 0.000000 11.094702 12.138214 9.705007 11.884399 9.405146 10.489264 8.114846 3.541041 2.201669 4.743620 5.827005 6.999788 1.105379 6.220444 11.503230 11.098898 13.132887 12.270686 9.803189 8.952397 12.212016 12.624266 10.445272 3.820351 3.783811 2.533016 2.533862 4.996245 0.000000 10.898620 11.848926 9.419147 11.660091 9.130601 10.249888 7.807609 2.841157 2.198288 4.223108 5.422927 6.652874 1.106564 5.870482 11.270114 11.080534 12.890692 11.820690 9.325861 8.781344 12.141092 12.314280 10.222227 3.176423 2.570926 2.546332 3.111470 4.480901 1.787506 0.000000 11.094101 11.949882 9.639508 11.536870 9.100412 10.066492 7.710789 2.838098 2.198999 4.260376 5.143013 6.498456 1.106424 5.175098 11.618767 11.172133 12.995286 12.014570 9.701288 9.052643 11.923201 12.152849 9.868225 2.618311 3.116295 3.109859 2.555595 4.863164 1.786904 1.786094 0.000000 7.329155 7.663022 6.108428 6.739014 4.871265 5.253550 3.624117 3.959135 4.787897 3.303705 2.173494 2.763238 5.908037 1.105635 8.235402 7.347356 8.667390 7.860518 6.483735 6.023251 7.030810 7.153591 4.671226 3.554660 4.854493 5.423196 4.332105 4.180697 6.642842 6.559929 5.686439 0.000000 7.470147 7.633446 6.152033 6.804537 4.930989 5.328402 3.677149 3.911298 5.188632 3.275450 2.174614 2.800995 6.207523 1.105999 8.315629 7.743796 8.694907 7.578768 6.240093 6.257572 7.343568 7.045092 4.766666 3.460368 4.465869 5.808735 5.102392 4.163460 7.134255 6.593062 5.975253 1.777879 0.000000 8.432295 8.852210 7.044712 8.098871 5.988709 6.585290 4.595825 2.760572 3.813282 2.731299 2.195146 3.450499 4.655992 1.101667 9.221965 8.583335 9.914164 8.893772 7.196187 6.877681 8.529679 8.493835 6.108256 2.026183 3.526377 4.645598 3.654308 3.819184 5.544235 5.177156 4.302211 1.789126 1.788715 0.000000 C14H20 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:13,14,9,8,2,4,1,10,6,3,12,7,11,5/CRV:8.3,9.3,11.2,12.2,13.3,14.3/rA:34CCCCC3C3C2CCC3C3C2CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s5;;s8;s8;s10;s7s11;s9;s11;s1;s1;s2;s2;s3;s3;s4;s4;s6;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8758482 0.1884099 0.1750868 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= 7750 NPrTT= 38580 LenC2= 6611 LenP2D= 21345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.39D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 171 171 171 171 171 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -544.322814532201 -544.428174768448 -0.105360236247 -544.626429938561 -0.198255170113 -544.624460192753 0.001969745808 -544.636656276143 -0.012196083390 -544.638119356887 -0.001463080744 -544.638187198953 -0.000067842066 -544.638206850728 -0.000019651775 -544.638314961795 -0.000108111068 -544.638314760887 0.000000200909 -544.638315089400 -0.000000328514 -544.638315120281 -0.000000030881 -544.638315128532 -0.000000008251 -544.638315132183 -0.000000003651 -544.638315132235 -0.000000000052 -544.638315132237 -0.000000000001 -544.638315132 16 5.414992052493e+02 -2.817254144506e+03 9.536657665575e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664930. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.66D-15 1.00D-09 XBig12= 7.91D+02 2.55D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.66D-15 1.00D-09 XBig12= 3.76D+02 5.75D+00. 102 vectors produced by pass 2 Test12= 6.66D-15 1.00D-09 XBig12= 1.25D+00 9.08D-02. 102 vectors produced by pass 3 Test12= 6.66D-15 1.00D-09 XBig12= 2.94D-04 2.20D-03. 43 vectors produced by pass 4 Test12= 6.66D-15 1.00D-09 XBig12= 2.63D-08 1.43D-05. 3 vectors produced by pass 5 Test12= 6.66D-15 1.00D-09 XBig12= 1.72D-12 8.84D-08. 1 vectors produced by pass 6 Test12= 6.66D-15 1.00D-09 XBig12= 5.51D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 455 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.802 -18.314 138.073 -11.521 5.776 101.435 517.942 -74.030 239.597 -42.906 21.032 170.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1432.800S 2017-11-28T06:28:26.000+01:00 -9.92101 -9.91599 -9.89731 -9.89643 -9.89609 -9.89582 -9.89458 -9.89431 -9.89367 -9.89181 -9.89002 -9.88957 -9.88760 -9.88129 -0.75788 -0.74137 -0.70608 -0.69009 -0.66701 -0.64508 -0.63308 -0.59286 -0.55914 -0.54542 -0.52868 -0.49738 -0.46951 -0.44419 -0.43662 -0.39992 -0.39566 -0.38793 -0.37611 -0.36957 -0.36784 -0.36039 -0.35160 -0.34225 -0.33630 -0.33366 -0.33056 -0.31167 -0.29738 -0.29141 -0.28408 -0.28111 -0.27676 -0.27254 -0.27074 -0.22533 -0.21872 -0.17092 -0.05679 0.00507 0.02205 0.08054 0.08950 0.09890 0.10571 0.10908 0.11596 0.11820 0.12042 0.12935 0.13465 0.14426 0.14624 0.14972 0.15192 0.16729 0.17261 0.17401 0.17680 0.18007 0.18679 0.18987 0.19702 0.19831 0.20159 0.20783 0.20921 0.21538 0.22268 0.23050 0.23253 0.24591 0.25295 0.25636 0.27200 0.27464 0.27510 0.28521 0.29310 0.29846 0.30858 0.31660 0.31733 0.32252 0.33151 0.33894 0.34974 0.35909 0.36660 0.37107 0.38119 0.38416 0.39074 0.39837 0.40008 0.41241 0.42815 0.44024 0.45155 0.46227 0.47484 0.48527 0.48835 0.50786 0.52152 0.53012 0.53670 0.54400 0.58745 0.60574 0.61145 0.62078 0.63624 0.64514 0.68763 0.69898 0.75495 0.85888 0.86979 0.87343 0.88260 0.90789 0.92883 0.95826 0.96123 0.97405 0.98988 1.01113 1.01534 1.01822 1.03777 1.05488 1.07253 1.08355 1.09170 1.09461 1.10989 1.11440 1.13188 1.13789 1.15910 1.16487 1.18752 1.20129 1.21366 1.24434 1.28360 1.31739 1.36014 1.41570 1.41704 1.42724 22.32880 22.49784 22.52238 22.55855 22.60049 22.61849 22.62772 22.64236 22.66225 22.67656 22.68079 22.74131 22.76019 22.86292 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.409418 -0.411136 -0.522155 -0.432894 0.351524 -0.374425 -0.135275 -0.432213 -0.348259 -0.287717 0.286916 -0.098852 -0.687376 -0.799622 0.206022 0.205782 0.206833 0.205158 0.220432 0.228307 0.213333 0.215646 0.227101 0.200055 0.198297 0.200550 0.212822 0.232425 0.219714 0.208846 0.210712 0.234863 0.235364 0.218641 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 C C C C C C C C C C C C C C 0.002386 0.000855 -0.073416 -0.003915 0.351524 -0.147324 -0.135275 -0.033861 0.065113 -0.055292 0.286916 -0.098852 -0.048104 -0.110754 0.00000 -4.33047715e-02 -7.49854460e-02 2.99245016e-02 2.92802033e+02 -1.83138784e+01 1.38073170e+02 -1.15211402e+01 5.77605580e+00 1.01434785e+02 -17.2827 -5.9585 -3.3984 -0.0007 -0.0005 -0.0002 5.3109 27.9996 35.5632 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.0172 27.7398 34.9875 41.0700 68.4709 86.9011 118.7437 137.7560 156.5483 219.1720 221.3067 229.6333 271.7942 292.5952 336.0670 375.3916 411.8751 442.0216 473.1354 494.1642 515.4271 547.5645 556.7507 589.1058 714.8519 739.9842 788.0994 800.5238 842.5049 848.9377 867.6255 877.1301 899.1382 916.2221 923.4034 947.4302 982.2829 1036.5194 1042.7207 1054.1491 1065.4162 1076.6405 1088.7265 1096.7077 1105.2924 1130.8468 1156.6866 1169.1561 1222.1355 1236.8152 1255.9571 1264.2034 1282.0310 1301.3940 1306.8891 1331.1237 1334.3927 1340.1596 1345.8545 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