Gaussian 09 GINC-KIMIK2022 CBGUSER 000254682 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 349.49536099999983 0 1 AuxInfo=1/0/N:20,21,18,19,14,15,12,13,10,11,8,9,16,17,2,3,1,6,7,5,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.4/rA:35ClClClP4O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s6;s7;;;s8;s9;s8;s9;s2s10s12;s3s11s13;s10s14;s11s15;s10;s11;s6;s7;s12;s13;s14;s15;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4703.inp" -scrdir="/scratch/" chk=000254682.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 000254682 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 35 35 35 31 16 14 14 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 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 14.0030740 14.0030740 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 3 3 3 1 0 2 2 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 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 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 R35 R36 1 2 3 4 4 4 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 18 19 20 20 20 21 21 21 4 16 17 5 6 7 8 22 9 23 12 14 13 15 16 18 20 17 19 21 16 24 17 25 18 26 19 27 28 29 30 31 32 33 34 35 2.0301 1.7261 1.7269 1.4709 1.7376 1.7321 1.4244 1.0339 1.4254 1.0343 1.4079 1.4123 1.4074 1.4131 1.4046 1.403 1.4896 1.4044 1.4029 1.4897 1.3926 1.0969 1.3923 1.0988 1.3939 1.0873 1.3937 1.0873 1.0907 1.0906 1.1018 1.1016 1.0968 1.0967 1.1017 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 5 5 6 4 4 8 4 4 9 6 6 12 7 7 13 16 16 18 17 17 19 8 8 16 9 9 17 8 8 18 9 9 19 2 2 10 3 3 11 10 10 14 11 11 15 10 10 10 30 30 31 11 11 11 33 33 34 4 4 4 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 5 6 7 6 7 7 8 22 22 9 23 23 12 14 14 13 15 15 18 20 20 19 21 21 16 24 24 17 25 25 18 26 26 19 27 27 10 12 12 11 13 13 14 28 28 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35 114.1511 97.7401 101.3799 119.165 117.669 103.5634 123.1314 121.1474 115.707 124.8049 120.1663 114.9836 122.5522 117.518 119.9298 123.0142 117.1522 119.8332 117.5035 120.665 121.831 117.4471 120.7049 121.848 118.2795 122.4851 119.212 118.3105 122.4233 119.2628 120.0858 120.4754 119.4388 120.1574 120.4741 119.3685 118.6326 118.2899 123.077 118.5855 118.2672 123.1472 121.115 119.5353 119.3496 121.1036 119.5467 119.3497 111.1529 111.2159 112.9236 106.6498 107.2738 107.3101 112.9078 111.1587 111.1673 107.3109 107.3181 106.6678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 5 7 7 1 1 5 5 6 6 4 4 22 22 4 4 23 23 6 6 14 14 6 6 12 12 7 7 15 15 7 7 13 13 18 18 20 20 16 16 20 20 16 16 16 18 18 18 19 19 21 21 17 17 21 21 17 17 17 19 19 19 8 8 24 24 9 9 25 25 8 8 26 26 9 9 27 27 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 22 8 22 8 22 9 23 9 23 9 23 12 14 12 14 13 15 13 15 16 24 16 24 18 26 18 26 17 25 17 25 19 27 19 27 2 12 2 12 14 28 14 28 30 31 32 30 31 32 3 13 3 13 15 29 15 29 33 34 35 33 34 35 2 10 2 10 3 11 3 11 10 28 10 28 11 29 11 29 164.085 -14.4858 40.8065 -137.7643 -92.1683 89.2609 -105.6799 71.749 19.5437 -163.0273 153.3744 -29.1966 -11.7341 168.1659 166.9083 -13.1917 -7.8669 172.3783 174.5854 -5.1695 178.7985 -2.9739 -1.0992 177.1285 -179.1952 0.847 0.7075 -179.2503 179.8852 -0.7946 -0.3663 178.954 179.9474 -0.1148 0.1844 -179.8778 -179.5751 0.185 0.178 179.938 -0.6045 179.4937 179.6456 -0.2563 -59.5886 59.0811 179.7924 120.1536 -121.1767 -0.4654 -179.8646 0.0282 0.068 179.9608 -0.2215 179.8593 179.8467 -0.0725 179.9877 -59.3523 59.3123 -0.0827 120.5773 -120.7581 -179.5768 0.6623 2.136 -177.6248 -179.8426 0.2643 0.8151 -179.078 0.1668 -179.9312 -179.875 0.027 0.1175 -179.9632 -179.821 0.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 210 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 35 35 35 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= 14535 NPrTT= 70604 LenC2= 11608 LenP2D= 34448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.54D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00477 0.00618 0.00904 0.00955 0.01332 0.01489 0.01555 0.01556 0.01600 0.01640 0.01789 0.01792 0.01973 0.01988 0.02039 0.02044 0.02060 0.02064 0.02087 0.02091 0.02101 0.02112 0.02118 0.02122 0.02127 0.02174 0.07264 0.07270 0.07297 0.07312 0.08029 0.11801 0.13092 0.14479 0.15686 0.15925 0.15985 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16010 0.16020 0.16156 0.16943 0.18974 0.21823 0.22244 0.22374 0.22846 0.23189 0.23597 0.24054 0.24413 0.24639 0.24994 0.25001 0.25006 0.25123 0.25630 0.28921 0.30400 0.32094 0.32881 0.33345 0.33486 0.33492 0.33503 0.33508 0.33588 0.33747 0.34041 0.34052 0.34072 0.34329 0.34729 0.34750 0.35130 0.35240 0.41009 0.41104 0.41588 0.41622 0.42159 0.42294 0.42570 0.43803 0.44330 0.44520 0.45199 0.45482 0.45680 0.46257 0.46806 0.49560 0.71997 RFO step: Lambda=-8.03662649D-08. 1 2 3 0.00236175 0.00000272 0.00000000 0.00000151 0.00000019 0.00000019 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 R35 R36 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 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 4.37857 3.45452 3.45314 3.00266 3.28032 3.26193 2.69643 1.93430 2.69272 1.93760 2.67794 2.68033 2.68138 2.68090 2.67458 2.68198 2.86125 2.67798 2.68151 2.86011 2.65624 2.06701 2.65433 2.06712 2.66244 2.07141 2.66071 2.07199 2.07096 2.07051 2.08913 2.08897 2.08411 2.08385 2.08919 2.08887 1.98151 1.65166 1.89557 2.13213 1.99644 1.76508 2.20698 2.00285 2.04320 2.24823 1.98595 2.02279 2.12769 2.07237 2.08304 2.12986 2.06358 2.08942 2.01741 2.14337 2.12239 2.02141 2.14154 2.12023 2.07268 2.12117 2.08914 2.06453 2.10948 2.10917 2.09253 2.09712 2.09353 2.09274 2.09750 2.09294 2.07650 2.04372 2.16295 2.07216 2.04577 2.16524 2.13770 2.06751 2.07798 2.13284 2.06885 2.08144 1.94299 1.94406 1.93366 1.86046 1.88956 1.89037 1.93457 1.94210 1.94237 1.89106 1.89141 1.85966 3.09099 0.22033 0.96849 -1.90217 -1.27212 2.14040 -1.64702 1.23751 0.58642 -2.81224 2.91165 -0.48701 0.06014 -3.09602 2.92530 -0.23086 -0.36965 2.79939 3.03353 -0.08061 3.11555 -0.04710 -0.01139 3.10915 -3.12051 0.01764 0.00690 -3.13814 -3.11142 0.02631 0.00233 3.14005 3.09776 -0.03993 -0.01704 3.12845 -3.13503 0.00077 0.00080 3.13659 -0.00561 3.13686 -3.14151 0.00096 -1.04482 1.02912 3.13462 2.09066 -2.11858 -0.01308 3.13940 -0.00851 -0.00090 3.13438 -0.00701 -3.13751 3.13330 0.00281 3.13448 -1.04305 1.02819 -0.00575 2.09991 -2.11204 -3.13959 0.00770 0.02266 -3.11323 -3.13701 0.01081 0.00845 -3.12691 0.00185 -3.14062 -3.13631 0.00441 0.01971 -3.13306 -3.12577 0.00465 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00004 0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00020 0.00019 0.00032 -0.00003 0.00003 0.00003 0.00004 -0.00001 0.00005 0.00009 -0.00005 0.00001 -0.00002 -0.00003 0.00001 -0.00008 -0.00004 0.00002 -0.00009 -0.00008 -0.00001 -0.00008 0.00000 -0.00003 -0.00002 -0.00005 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0.00010 0.00009 -0.00003 0.00004 -0.00010 -0.00004 0.00005 -0.00007 0.00012 0.00000 -0.00039 -0.00041 -0.00044 -0.00047 -0.00048 -0.00051 0.00020 0.00012 0.00023 0.00014 0.00003 -0.00003 0.00028 0.00022 0.00000 -0.00004 -0.00014 -0.00019 -0.00013 -0.00001 -0.00022 -0.00010 -0.00020 -0.00004 -0.00004 -0.00008 -0.00003 -0.00005 0.00004 -0.00005 0.00007 -0.00006 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00006 -0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00005 -0.00002 0.00004 0.00002 0.00003 0.00002 0.00001 0.00000 0.00002 0.00004 0.00001 0.00001 0.00004 0.00001 -0.00001 0.00013 -0.00016 0.00001 0.00004 -0.00003 -0.00008 0.00004 0.00007 0.00011 0.00004 -0.00007 0.00001 0.00000 -0.00001 0.00026 -0.00019 -0.00007 0.00000 -0.00004 0.00004 -0.00004 0.00000 0.00004 0.00002 0.00002 -0.00004 0.00004 0.00003 -0.00007 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00003 -0.00004 0.00005 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00006 0.00005 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0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00004 -0.00028 0.00033 -0.00012 0.00002 -0.00006 0.00011 0.00010 -0.00004 0.00025 -0.00014 0.00002 0.00000 -0.00001 0.00031 -0.00026 -0.00004 -0.00008 0.00003 0.00005 -0.00012 0.00007 0.00005 -0.00011 0.00010 0.00000 -0.00010 0.00007 0.00003 0.00006 -0.00005 -0.00002 0.00009 -0.00001 -0.00008 -0.00009 -0.00006 0.00015 -0.00012 -0.00007 0.00019 -0.00002 0.00005 -0.00002 -0.00002 0.00007 -0.00005 0.00009 0.00003 0.00007 -0.00006 -0.00006 -0.00007 0.00005 0.00002 0.00010 -0.00009 -0.00002 -0.00007 0.00065 -0.00001 0.00047 -0.00019 0.00038 -0.00029 -0.00048 -0.00016 -0.00082 -0.00049 -0.00046 -0.00013 -0.00155 -0.00153 -0.00087 -0.00085 0.00334 0.00317 0.00296 0.00279 -0.00013 -0.00043 -0.00015 -0.00045 0.00021 0.00012 0.00024 0.00014 -0.00027 -0.00051 -0.00010 -0.00034 0.00048 0.00042 0.00030 0.00025 0.00000 0.00012 0.00002 0.00014 -0.00003 -0.00007 -0.00005 -0.00009 0.00013 0.00013 0.00010 0.00015 0.00015 0.00013 -0.00008 0.00014 -0.00019 0.00003 0.00008 0.00000 0.00018 0.00010 -0.00135 -0.00141 -0.00142 -0.00146 -0.00153 -0.00154 0.00009 -0.00003 0.00038 0.00027 0.00009 -0.00012 0.00033 0.00012 -0.00015 -0.00010 -0.00005 0.00000 -0.00029 -0.00021 -0.00024 -0.00016 4.37828 3.45468 3.45328 3.00291 3.28026 3.26192 2.69650 1.93429 2.69278 1.93759 2.67803 2.68026 2.68138 2.68090 2.67454 2.68199 2.86110 2.67793 2.68153 2.85998 2.65620 2.06699 2.65430 2.06710 2.66245 2.07141 2.66069 2.07200 2.07095 2.07050 2.08914 2.08898 2.08411 2.08385 2.08922 2.08886 1.98150 1.65170 1.89529 2.13246 1.99632 1.76510 2.20691 2.00296 2.04330 2.24819 1.98620 2.02265 2.12770 2.07236 2.08303 2.13017 2.06331 2.08938 2.01734 2.14340 2.12243 2.02130 2.14162 2.12027 2.07258 2.12128 2.08914 2.06443 2.10955 2.10920 2.09260 2.09707 2.09351 2.09283 2.09748 2.09287 2.07641 2.04366 2.16310 2.07204 2.04570 2.16543 2.13767 2.06755 2.07796 2.13282 2.06891 2.08140 1.94307 1.94409 1.93373 1.86040 1.88949 1.89030 1.93462 1.94212 1.94247 1.89097 1.89139 1.85959 3.09164 0.22032 0.96896 -1.90236 -1.27174 2.14012 -1.64750 1.23735 0.58560 -2.81274 2.91119 -0.48714 0.05859 -3.09755 2.92443 -0.23171 -0.36631 2.80256 3.03649 -0.07782 3.11542 -0.04753 -0.01154 3.10870 -3.12029 0.01776 0.00713 -3.13800 -3.11169 0.02579 0.00223 3.13971 3.09824 -0.03951 -0.01674 3.12870 -3.13503 0.00089 0.00082 3.13673 -0.00564 3.13679 -3.14156 0.00086 -1.04470 1.02925 3.13472 2.09081 -2.11843 -0.01296 3.13932 -0.00837 -0.00109 3.13441 -0.00694 -3.13751 3.13348 0.00291 3.13313 -1.04446 1.02676 -0.00721 2.09839 -2.11357 -3.13950 0.00767 0.02304 -3.11297 -3.13692 0.01069 0.00878 -3.12680 0.00171 -3.14072 -3.13635 0.00440 0.01942 -3.13327 -3.12601 0.00449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000012 0.007581 0.002362 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.480353e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 4 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 18 19 20 20 20 21 21 21 4 16 17 5 6 7 8 22 9 23 12 14 13 15 16 18 20 17 19 21 16 24 17 25 18 26 19 27 28 29 30 31 32 33 34 35 2.317 1.8281 1.8273 1.5889 1.7359 1.7261 1.4269 1.0236 1.4249 1.0253 1.4171 1.4184 1.4189 1.4187 1.4153 1.4192 1.5141 1.4171 1.419 1.5135 1.4056 1.0938 1.4046 1.0939 1.4089 1.0961 1.408 1.0965 1.0959 1.0957 1.1055 1.1054 1.1029 1.1027 1.1056 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 5 5 6 4 4 8 4 4 9 6 6 12 7 7 13 16 16 18 17 17 19 8 8 16 9 9 17 8 8 18 9 9 19 2 2 10 3 3 11 10 10 14 11 11 15 10 10 10 30 30 31 11 11 11 33 33 34 4 4 4 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 5 6 7 6 7 7 8 22 22 9 23 23 12 14 14 13 15 15 18 20 20 19 21 21 16 24 24 17 25 25 18 26 26 19 27 27 10 12 12 11 13 13 14 28 28 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35 113.5319 94.6331 108.608 122.1621 114.3878 101.1317 126.4505 114.7546 117.0669 128.8141 113.7865 115.8974 121.9075 118.7379 119.3494 122.0323 118.2342 119.7149 115.5892 122.8062 121.6038 115.8185 122.7014 121.4801 118.756 121.5343 119.6987 118.2888 120.8643 120.8465 119.8934 120.1559 119.9505 119.9051 120.1776 119.9169 118.9748 117.0967 123.9277 118.7258 117.2142 124.0591 122.4811 118.4595 119.0594 122.2028 118.5363 119.2579 111.325 111.3865 110.7904 106.5968 108.2637 108.3101 110.8425 111.2741 111.2897 108.3495 108.3697 106.5507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 5 5 7 7 1 1 5 5 6 6 4 4 22 22 4 4 23 23 6 6 14 14 6 6 12 12 7 7 15 15 7 7 13 13 18 18 20 20 16 16 20 20 16 16 16 18 18 18 19 19 21 21 17 17 21 21 17 17 17 19 19 19 8 8 24 24 9 9 25 25 8 8 26 26 9 9 27 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 22 8 22 8 22 9 23 9 23 9 23 12 14 12 14 13 15 13 15 16 24 16 24 18 26 18 26 17 25 17 25 19 27 19 27 2 12 2 12 14 28 14 28 30 31 32 30 31 32 3 13 3 13 15 29 15 29 33 34 35 33 34 35 2 10 2 10 3 11 3 11 10 28 10 28 11 29 11 177.1007 12.6239 55.4905 -108.9864 -72.887 122.6362 -94.3672 70.904 33.5991 -161.1297 166.8253 -27.9035 3.4459 -177.3889 167.6073 -13.2275 -21.1796 160.3931 173.8085 -4.6188 178.5077 -2.6984 -0.6526 178.1413 -178.792 1.011 0.3951 -179.802 -178.2712 1.5072 0.1334 179.9118 177.4886 -2.2881 -0.9763 179.247 -179.6239 0.044 0.0456 179.7135 -0.3213 179.7287 -179.9952 0.0548 -59.8639 58.9645 179.6004 119.7861 -121.3855 -0.7496 179.8743 -0.4876 -0.0514 179.5867 -0.4019 -179.7659 179.5248 0.1608 179.5923 -59.7622 58.9107 -0.3293 120.3162 -121.0109 -179.885 0.4414 1.2984 -178.3752 -179.7372 0.6196 0.4843 -179.1589 0.1062 -179.944 -179.6971 0.2527 1.1294 -179.511 -179.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 349.49536099999983 AuxInfo=1/0/N:20,21,18,19,14,15,12,13,10,11,8,9,16,17,2,3,1,6,7,5,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.4/rA:35ClClClP4O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s6;s7;;;s8;s9;s8;s9;s2s10s12;s3s11s13;s10s14;s11s15;s10;s11;s6;s7;s12;s13;s14;s15;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.455979 0.000000 6.659788 7.616914 0.000000 2.030130 5.567560 5.621378 0.000000 2.954404 5.040313 4.894883 1.470905 0.000000 2.844442 5.165864 7.173406 1.737597 2.770174 0.000000 2.917043 6.162822 5.172193 1.732071 2.744041 2.725980 0.000000 4.226807 3.987194 7.591922 2.784523 3.347384 1.424377 3.598574 0.000000 3.907723 6.580504 3.987303 2.801843 3.258490 4.059432 1.425417 4.762071 0.000000 7.035313 2.697375 9.144224 5.435637 5.570940 4.249914 6.012851 2.826914 6.892371 0.000000 6.409603 8.186622 2.697286 5.473339 5.447588 6.838015 4.252114 7.375838 2.828387 9.088655 0.000000 4.939970 2.682781 6.966699 3.154570 3.118951 2.483777 3.958189 1.407913 4.799874 2.459079 7.098572 0.000000 4.384521 6.415711 2.682930 3.195027 2.989498 4.699301 2.489731 5.285612 1.407423 7.246287 2.459490 4.998593 0.000000 5.204597 4.498559 8.926764 4.051410 4.745512 2.425336 4.674797 1.412286 5.895521 2.435638 8.518610 2.441501 6.570064 0.000000 4.919897 7.561782 4.497623 4.062687 4.665338 5.096214 2.422191 5.763548 1.413078 7.743003 2.435285 5.889449 2.440571 6.722695 0.000000 6.314948 1.726131 7.845174 4.541058 4.418173 3.731185 5.196630 2.404025 5.935847 1.404551 8.022114 1.392591 6.094571 2.772431 6.912773 0.000000 5.642462 7.274887 1.726918 4.585369 4.282433 6.074182 3.735204 6.594459 2.403743 8.352263 1.404381 6.200250 1.392301 7.853044 2.770705 7.175715 0.000000 6.530508 3.988322 9.609930 5.206669 5.676191 3.710144 5.766482 2.431256 6.850936 1.402993 9.293537 2.813557 7.428902 1.393855 7.636967 2.400248 8.632163 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3.443868 7.339919 1.096142 7.216905 3.884631 8.689842 2.174527 8.595232 4.735233 10.803220 2.397333 4.680869 4.365776 7.115344 0.000000 5.210617 6.959399 5.711271 4.342764 5.333984 5.001824 2.662122 5.513717 2.186020 7.325654 3.460708 5.466817 3.449480 6.514988 1.096451 6.420586 3.884185 7.326804 2.173600 8.520347 4.731844 5.595818 2.343594 5.030517 4.363282 6.877273 0.000000 7.431693 4.967534 11.133609 6.232408 6.951034 4.611189 6.642464 3.434828 7.891608 2.167403 10.511502 3.911026 8.691263 2.164698 8.541120 3.396199 9.947112 1.095905 9.820832 2.754312 11.938143 4.700943 6.242487 5.004151 8.480382 2.488466 8.198769 0.000000 7.090972 8.268579 4.965634 6.216459 6.765816 7.214982 4.604329 7.684406 3.435654 9.266139 2.167829 7.347870 3.919733 8.797834 2.165838 8.197503 3.400175 9.502988 1.095667 10.328994 2.752406 7.885259 4.655390 6.675367 5.013492 9.264191 2.490341 10.427775 0.000000 9.276551 3.051533 10.768779 7.392883 7.489968 6.313448 7.637504 4.904393 8.506454 2.175347 10.590452 4.241134 8.911740 4.515148 9.223798 2.905830 9.943305 3.291410 10.214618 1.105521 11.821638 6.858788 7.549539 4.975788 8.609347 5.410073 9.176029 3.520542 10.872764 0.000000 9.286647 3.040190 10.651695 7.398577 7.764789 6.307967 7.265222 4.906291 8.061448 2.176050 10.036170 4.240564 8.663127 4.522703 8.527465 2.901047 9.612268 3.301094 9.488512 1.105435 11.232343 6.905788 6.998148 4.982230 8.579393 5.419169 8.336344 3.535549 10.002596 1.772654 0.000000 9.271046 4.236580 11.664118 7.652766 8.089570 6.284587 7.837673 4.891109 8.857777 2.166623 11.138409 4.656417 9.510394 4.062965 9.441907 3.474604 10.612568 2.655306 10.550156 1.102863 12.438178 6.649745 7.528744 5.609198 9.315832 4.734350 9.189996 2.385688 11.116825 1.789603 1.790057 0.000000 8.601589 9.419479 4.228861 7.674063 7.789412 8.939245 6.275207 9.406311 4.885938 10.904363 2.166644 8.871137 4.658580 10.645557 4.059500 9.686276 3.475450 11.310580 2.652950 11.902151 1.102724 9.671133 6.608453 8.012247 5.620007 11.200657 4.732430 12.304474 2.383458 12.286825 11.553291 12.797466 0.000000 8.729140 8.684284 3.041194 7.491738 7.262971 8.832258 6.293482 9.182684 4.896044 10.511992 2.174203 8.450096 4.237902 10.495747 4.513951 9.193849 2.903411 11.074920 3.291931 11.446872 1.105551 9.657521 6.829820 7.481082 4.987696 11.166781 5.412571 12.121087 3.523895 11.678307 11.127081 12.423422 1.790483 0.000000 8.188703 9.705866 3.028382 7.400747 7.241751 8.891956 6.307366 9.502150 4.897652 11.238604 2.174271 8.996956 4.237790 10.837565 4.513095 9.941803 2.898162 11.609255 3.295922 12.328957 1.105384 9.589151 6.868218 8.039124 4.989877 11.369451 5.408948 12.649472 3.529086 12.613689 12.114978 13.254249 1.790576 1.772105 0.000000 0.2794399 0.1143082 0.0928745 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= 245 245 245 246 246 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 14535 NPrTT= 70604 LenC2= 11533 LenP2D= 34188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.10D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 247 247 247 247 247 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2446.09708086596 -2445.74815483501 0.348926030953 -2446.38697369614 -0.638818861132 -2446.58629407603 -0.199320379894 -2446.71561156535 -0.129317489312 -2446.72656211916 -0.010950553814 -2446.73014277327 -0.003580654114 -2446.73055758096 -0.000414807689 -2446.73057907640 -0.000021495438 -2446.73058844576 -0.000009369358 -2446.73074544188 -0.000156996126 -2446.73074306267 0.000002379219 -2446.73074626859 -0.000003205930 -2446.73074622038 0.000000048218 -2446.73074631557 -0.000000095197 -2446.73074631958 -0.000000004011 -2446.73074631998 -0.000000000393 -2446.73074631995 0.000000000024 -2446.73074632001 -0.000000000058 -2446.73074632 19 2.439611420661e+03 -1.010814929409e+04 3.057267219573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441085. IVT= 240560 IEndB= 240560 NGot= 939524096 MDV= 270034132 LenX= 270034132 LenY= 269960791 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.22043044e-01 -2.19515546e+00 1.04700680e+00 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 17 17 17 15 8 7 7 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 -0.018771326 -0.044545229 -0.064266260 -0.004837116 0.044029291 0.011539116 -0.009648711 0.042495076 -0.013349094 0.025514590 -0.102552957 0.069799215 -0.005707360 0.125965618 -0.020836988 0.004737935 -0.001896139 0.000739774 -0.001897833 0.007086626 0.011184062 -0.002135214 -0.008501103 -0.003525895 0.004820523 -0.009794213 0.000289184 0.004231136 -0.000870733 0.002680822 -0.004315231 -0.000662530 0.003103877 -0.009150831 0.001950829 -0.004832082 0.008434004 0.004253944 -0.007889812 -0.002927443 -0.002813619 -0.003010731 0.003817239 -0.002790189 -0.001579689 0.003413793 -0.029009377 -0.006960551 0.005838828 -0.028537916 0.009230417 0.003780758 -0.002365227 0.000481986 -0.001915975 -0.002315342 0.003128552 0.009814261 0.005397770 0.007828408 -0.011107135 0.005509763 0.005101834 -0.006519174 0.010239527 0.000320419 0.003273054 0.009538468 -0.007250094 0.001120118 -0.002878680 -0.000116213 -0.001331194 -0.003855361 0.002712141 -0.001100212 -0.006139771 -0.002108850 0.002673873 -0.006075915 0.000717152 0.002743824 -0.000983187 0.001442181 -0.002448193 -0.000915092 0.002115689 0.001235013 0.002992464 -0.000200995 -0.000527639 0.002138192 0.002553765 0.001676034 -0.004696588 -0.000544399 -0.000159164 -0.004536222 0.002246699 -0.000385008 0.003175457 0.000945936 -0.002240225 0.001962366 -0.001689576 0.125965618 0.021061341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2446.77887328832 -2446.77900560397 -0.000132315655 -2446.77899166614 0.000013937838 -2446.77900670530 -0.000015039161 -2446.77921566623 -0.000208960937 -2446.77921585210 -0.000000185867 -2446.77921579001 0.000000062096 -2446.77921650053 -0.000000710528 -2446.77921661842 -0.000000117885 -2446.77921662173 -0.000000003314 -2446.77921662218 -0.000000000442 -2446.77921662218 -0.000000000001 -2446.77921662221 -0.000000000030 -2446.77921662 13 2.438136308328e+03 -1.000831340157e+04 3.008173883287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441085. IVT= 240560 IEndB= 240560 NGot= 939524096 MDV= 270034132 LenX= 270034132 LenY= 269960791 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708061 -100.705326 -100.697734 -76.526290 -18.777728 -14.067251 -14.059338 -9.982150 -9.980946 -9.975872 -9.974220 -9.937665 -9.936038 -9.929495 -9.929437 -9.928070 -9.927750 -9.927663 -9.925467 -9.903013 -9.902593 -9.187080 -9.184348 -9.175971 -7.012744 -7.010032 -7.000448 -6.999261 -6.998724 -6.996544 -6.995952 -6.989093 -6.988720 -6.496483 -4.713023 -4.712440 -4.712059 -0.938411 -0.883895 -0.874286 -0.817978 -0.814683 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74386 1.22399 0.97437 1.01264 1.08432 0.92711 1.80015 1.79169 1.79465 0.22855 0.22940 0.22886 0.87800 0.76634 0.80863 1.00070 0.83760 0.86652 0.74383 1.22402 0.97471 1.01005 1.08889 0.92882 1.80232 1.78735 1.79782 0.22727 0.22868 0.22799 0.91870 0.72536 0.85733 0.94376 0.68101 0.88384 0.74383 1.22402 0.97471 1.01006 1.08936 0.92795 1.80035 1.78817 1.79897 0.22750 0.22863 0.22776 0.89261 0.73563 0.87355 0.91296 0.69702 0.89374 0.74225 1.22731 0.95441 1.02700 1.01083 0.44519 1.82919 1.83099 1.82911 0.16616 0.16478 0.16603 0.54773 0.57118 0.54518 0.30515 0.27843 0.31038 1.13275 0.85898 0.97172 1.01371 1.19555 0.94492 1.15999 0.47835 0.33527 0.44250 1.15916 0.83116 0.79822 0.87219 0.96664 1.05458 1.08720 0.28799 0.40394 0.39450 1.15920 0.83109 0.80511 0.88390 1.03646 1.08090 0.98085 0.32961 0.40927 0.30775 1.17442 0.81411 0.76805 0.29057 0.85726 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0.23470 0.19972 1.17418 0.81433 0.72294 0.72386 0.87810 0.93213 0.92501 0.15864 0.23265 0.23221 0.48109 0.15088 0.48337 0.15565 0.50913 0.20444 0.50109 0.17670 0.51378 0.25591 0.51391 0.25813 0.51507 0.24677 0.51504 0.24589 0.50580 0.24587 0.50608 0.24860 0.51159 0.26720 0.51164 0.26686 0.50549 0.24620 0.50552 0.24583 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 35 Cl Cl Cl P O N N 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 -0.197381 -0.051746 -0.046804 1.048708 -0.533751 -0.855576 -0.824138 0.565407 0.587465 0.523252 0.531823 -0.311682 -0.348870 -0.432471 -0.437620 -0.289171 -0.278951 -0.384314 -0.382325 -0.794268 -0.794057 0.368029 0.360982 0.286429 0.322211 0.230313 0.227960 0.238157 0.239074 0.248334 0.245321 0.221210 0.221495 0.248311 0.248644 0.00000 7.41123184e-01 -1.72918724e+00 1.73901002e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8837 -4.3952 4.4201 6.5118 -128.8186 -150.7324 -165.3236 -5.8058 -12.1100 -0.5334 19.4730 -2.4409 -17.0321 -5.8058 -12.1100 -0.5334 119.9191 58.3575 292.4776 48.4996 -13.5908 135.5892 35.7602 27.4073 88.5220 21.9859 -9557.1015 -2273.9599 -2883.6953 256.1226 -443.6886 324.1580 -613.3307 -401.3089 -642.7066 -2110.9381 -2140.4894 -860.3922 -159.1233 -206.0783 92.2067 0 -2446.7792166 4.269E-9 2.091E-5 14.4776661,-1.8147495,-12.6629166,-4.3164368,-9.0034597,-0.3965645 C01 [X(C14H14Cl3N2O1P1)] 0.7411232 -1.7291872 1.73901 @ -0.000016397 -0.000029906 -0.000004603 0.000000334 -0.000003245 0.000000242 -0.000002828 -0.000011659 -0.000000194 0.000041494 0.000065220 0.000038444 -0.000025521 0.000013909 -0.000011150 -0.000007871 -0.000066413 -0.000022858 0.000026179 -0.000076826 0.000003762 0.000036359 -0.000012846 0.000020520 -0.000004773 0.000047199 -0.000019419 0.000025882 0.000024952 0.000025029 -0.000042861 0.000025495 0.000008816 -0.000016636 0.000026634 0.000012391 -0.000018940 -0.000012522 -0.000019007 -0.000024156 0.000018003 -0.000000934 0.000017138 0.000020748 0.000009086 0.000003442 -0.000009061 -0.000017084 0.000013282 -0.000023290 0.000006465 0.000005036 0.000000574 0.000012443 0.000002137 -0.000004368 0.000008638 -0.000044818 -0.000017406 -0.000042214 0.000042700 -0.000033530 -0.000027502 0.000002271 0.000015166 -0.000011228 -0.000027172 -0.000007423 -0.000005333 0.000014311 0.000012869 -0.000004289 -0.000002293 0.000002779 0.000006215 -0.000001038 0.000001817 0.000000945 0.000002937 -0.000000018 0.000009522 -0.000002739 0.000002470 -0.000002980 0.000004254 -0.000006213 -0.000003040 0.000006489 0.000008501 0.000004409 0.000005246 0.000007463 0.000005845 0.000005201 0.000008969 0.000004392 -0.000008808 -0.000001258 -0.000001693 -0.000005004 0.000003002 0.000012393 -0.000002835 0.000010216 0.000003970 349.49536099999983 AuxInfo=1/0/N:20,21,18,19,14,15,12,13,10,11,8,9,16,17,2,3,6,7,5,4;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1;/rA:35Cl0ClClPO1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s7;;;s8;s9;s8;s9;s2s10s12;s3s11s13;s10s14;s11s15;s10;s11;s6;s7;s12;s13;s14;s15;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000254682 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H14Cl3N2OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.49536099999983 0 1 AuxInfo=1/0/N:20,21,18,19,14,15,12,13,10,11,8,9,16,17,2,3,6,7,5,4;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1;/rA:35Cl0ClClPO1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s7;;;s8;s9;s8;s9;s2s10s12;s3s11s13;s10s14;s11s15;s10;s11;s6;s7;s12;s13;s14;s15;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5370.inp" -scrdir="/scratch/" chk=000254682-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 000254682 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 35 35 35 31 16 14 14 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 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 14.0030740 14.0030740 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 3 3 3 1 0 2 2 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 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 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| 0.000219 0.000058 0.073166 0.028818 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.718374e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2115.2239709053 270 608 270 93 93 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 35 35 35 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 0 349.49536099999983 AuxInfo=1/0/N:20,21,18,19,14,15,12,13,10,11,8,9,16,17,2,3,6,7,5,4;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1;/rA:35Cl0ClClPO1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s7;;;s8;s9;s8;s9;s2s10s12;s3s11s13;s10s14;s11s15;s10;s11;s6;s7;s12;s13;s14;s15;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.916594 0.000000 6.997151 7.892148 0.000000 2.317041 5.685740 5.801909 0.000000 3.291395 5.578139 5.078029 1.588941 0.000000 3.005277 5.250487 7.382987 1.735869 2.911089 0.000000 3.301618 5.563966 5.253033 1.726142 2.787348 2.673908 0.000000 4.429761 4.094147 7.900059 2.827087 3.624693 1.426887 3.398528 0.000000 4.207905 6.065795 4.092277 2.844882 3.373192 4.067524 1.424927 4.693576 0.000000 7.307788 2.802079 9.588522 5.538669 5.959026 4.304386 5.745403 2.878145 6.771435 0.000000 6.664440 7.765139 2.799376 5.575426 5.623004 6.921777 4.295507 7.438532 2.871741 9.132178 0.000000 5.277533 2.767382 7.254261 3.213990 3.570605 2.486301 3.463294 1.417104 4.467030 2.489921 6.934994 0.000000 4.713334 6.273196 2.767599 3.295882 3.132963 4.794164 2.487680 5.394944 1.418926 7.382808 2.492136 4.971901 0.000000 5.300442 4.616185 9.313344 4.101999 4.950922 2.448249 4.657518 1.418369 5.988831 2.479291 8.743032 2.447503 6.783153 0.000000 5.130423 6.775271 4.614889 4.078982 4.782173 5.059517 2.440431 5.606612 1.418672 7.472513 2.474961 5.396178 2.453895 6.769458 0.000000 6.647999 1.828056 8.206392 4.619598 4.867199 3.752102 4.736695 2.429096 5.624006 1.415328 7.873916 1.405624 6.102949 2.788554 6.409028 0.000000 5.927269 7.130024 1.827320 4.692047 4.442481 6.179897 3.747477 6.728423 2.423912 8.530252 1.417126 6.197257 1.404611 8.105515 2.787813 7.213185 0.000000 6.674657 4.096443 10.044647 5.273553 5.941875 3.740320 5.662102 2.447174 6.881167 1.419245 9.482785 2.815164 7.630935 1.408900 7.588966 2.398454 8.882918 0.000000 6.275625 7.562820 4.096446 5.274187 5.713976 6.394202 3.733332 6.902136 2.446792 8.606071 1.418996 6.538919 2.824087 8.099528 1.407986 7.468540 2.402784 8.849835 0.000000 8.821868 3.138268 10.686954 7.019737 7.345426 5.818360 7.139850 4.392244 8.067223 1.514107 10.241591 3.882011 8.635667 3.867502 8.682049 2.572504 9.692870 2.561054 9.730555 0.000000 8.071258 8.905581 3.130376 7.060494 6.995930 8.431002 5.808805 8.917202 4.385243 10.478735 1.513506 8.340096 3.881942 10.220203 3.862732 9.199453 2.572251 10.907879 2.558763 11.510192 0.000000 2.745582 6.134887 8.151112 2.355630 3.542431 1.023589 3.416032 2.100697 4.815272 4.842066 7.675977 3.376127 5.570928 2.607509 5.743590 4.525179 6.954083 4.008393 7.101888 6.332166 9.186676 0.000000 3.555719 5.703672 6.131827 2.336358 3.655212 2.661112 1.025337 3.289191 2.087577 5.544077 4.808982 3.549208 3.375834 4.345134 2.566350 4.715223 4.509009 5.340044 3.967792 6.920039 6.296560 3.294233 0.000000 5.099823 2.861654 6.185546 2.830959 2.890818 2.757964 2.953700 2.196814 3.720885 3.465037 6.032919 1.093814 4.020797 3.450721 4.761079 2.166950 5.210519 3.908297 5.793115 4.739291 7.410678 3.753936 3.314092 0.000000 4.474958 6.060322 2.883923 2.947645 2.306113 4.526049 2.749204 5.132911 2.191440 7.164079 3.475358 4.701067 1.093873 6.548524 3.451626 5.867090 2.178326 7.409256 3.917832 8.436001 4.750425 5.290874 3.756348 3.710051 0.000000 5.115147 5.712325 9.941573 4.407075 5.405889 2.672413 5.076172 2.185258 6.474869 3.463925 9.303634 3.443867 7.339919 1.096142 7.216905 3.884631 8.689842 2.174527 8.595232 4.735233 10.803220 2.397333 4.680869 4.365776 7.115344 0.000000 5.210617 6.959399 5.711271 4.342765 5.333984 5.001823 2.662121 5.513717 2.186020 7.325654 3.460709 5.466816 3.449480 6.514988 1.096451 6.420586 3.884185 7.326804 2.173600 8.520347 4.731844 5.595818 2.343593 5.030516 4.363283 6.877273 0.000000 7.431692 4.967534 11.133609 6.232408 6.951034 4.611189 6.642464 3.434828 7.891608 2.167403 10.511502 3.911026 8.691263 2.164698 8.541120 3.396200 9.947112 1.095905 9.820832 2.754313 11.938143 4.700943 6.242487 5.004152 8.480381 2.488466 8.198768 0.000000 7.090972 8.268579 4.965634 6.216459 6.765816 7.214982 4.604329 7.684406 3.435655 9.266139 2.167830 7.347870 3.919734 8.797834 2.165838 8.197503 3.400175 9.502988 1.095667 10.328995 2.752406 7.885259 4.655390 6.675367 5.013493 9.264191 2.490341 10.427775 0.000000 9.276551 3.051534 10.768779 7.392883 7.489968 6.313448 7.637504 4.904393 8.506454 2.175347 10.590452 4.241134 8.911740 4.515149 9.223798 2.905830 9.943305 3.291411 10.214618 1.105521 11.821638 6.858789 7.549539 4.975789 8.609347 5.410073 9.176029 3.520542 10.872764 0.000000 9.286647 3.040191 10.651695 7.398577 7.764789 6.307966 7.265222 4.906291 8.061448 2.176050 10.036171 4.240564 8.663127 4.522703 8.527465 2.901047 9.612268 3.301094 9.488512 1.105436 11.232344 6.905789 6.998148 4.982231 8.579393 5.419169 8.336344 3.535549 10.002597 1.772654 0.000000 9.271046 4.236581 11.664118 7.652766 8.089570 6.284587 7.837673 4.891109 8.857778 2.166623 11.138410 4.656416 9.510394 4.062965 9.441907 3.474605 10.612568 2.655307 10.550156 1.102863 12.438179 6.649745 7.528744 5.609198 9.315831 4.734350 9.189996 2.385688 11.116826 1.789603 1.790058 0.000000 8.601589 9.419479 4.228861 7.674063 7.789413 8.939244 6.275206 9.406312 4.885937 10.904364 2.166644 8.871137 4.658581 10.645557 4.059499 9.686276 3.475451 11.310580 2.652950 11.902152 1.102725 9.671133 6.608453 8.012247 5.620008 11.200657 4.732430 12.304474 2.383458 12.286825 11.553291 12.797467 0.000000 8.729140 8.684283 3.041194 7.491738 7.262972 8.832257 6.293481 9.182683 4.896044 10.511992 2.174202 8.450096 4.237902 10.495747 4.513950 9.193849 2.903411 11.074920 3.291931 11.446872 1.105552 9.657521 6.829820 7.481081 4.987697 11.166781 5.412571 12.121087 3.523895 11.678307 11.127081 12.423422 1.790484 0.000000 8.188702 9.705865 3.028382 7.400747 7.241751 8.891956 6.307365 9.502150 4.897651 11.238604 2.174270 8.996956 4.237790 10.837565 4.513094 9.941803 2.898161 11.609255 3.295922 12.328957 1.105384 9.589150 6.868217 8.039124 4.989877 11.369450 5.408948 12.649472 3.529086 12.613689 12.114978 13.254249 1.790576 1.772105 0.000000 C14H14Cl3N2OP 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 0 349.49536099999983 AuxInfo=1/0/N:20,21,18,19,14,15,12,13,10,11,8,9,16,17,2,3,6,7,5,4;1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1;/rA:35Cl0ClClPO1NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s7;;;s8;s9;s8;s9;s2s10s12;s3s11s13;s10s14;s11s15;s10;s11;s6;s7;s12;s13;s14;s15;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2794399 0.1143082 0.0928745 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= 14535 NPrTT= 70604 LenC2= 11533 LenP2D= 34188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.10D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 247 247 247 247 247 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2446.16818776394 -2445.58344680884 0.584740955106 -2446.13903029743 -0.555583488594 -2445.53443249835 0.604597799082 -2446.76370239639 -1.229269898038 -2446.74841455103 0.015287845359 -2446.76695695215 -0.018542401122 -2446.77877085744 -0.011813905285 -2446.77904461637 -0.000273758933 -2446.77907210706 -0.000027490690 -2446.77907642113 -0.000004314074 -2446.77915138864 -0.000074967505 -2446.77914828784 0.000003100797 -2446.77915222529 -0.000003937444 -2446.77915216168 0.000000063606 -2446.77915236435 -0.000000202667 -2446.77915237136 -0.000000007016 -2446.77915237148 -0.000000000120 -2446.77915237155 -0.000000000067 -2446.77915237161 -0.000000000058 -2446.77915237 20 2.438136700421e+03 -1.000831429910e+04 3.008174475403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441525. IVT= 241000 IEndB= 241000 NGot= 939524096 MDV= 270033692 LenX= 270033692 LenY= 269960351 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= 36585 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679211217. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 5.86D+02 1.03D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.48D+02 2.14D+00. 105 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 1.09D+00 1.99D-01. 105 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.35D-03 3.45D-03. 88 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 2.98D-07 3.21D-05. 19 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 3.28D-11 3.91D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 4.39D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 530 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.899 -32.398 247.494 -10.644 6.733 172.966 462.604 -84.320 504.559 -37.888 36.059 373.535 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3091.200S 2018-02-14T01:25:27.000+01:00 -100.70805 -100.70532 -100.69773 -76.52630 -18.77773 -14.06726 -14.05933 -9.98215 -9.98092 -9.97587 -9.97420 -9.93765 -9.93604 -9.92948 -9.92944 -9.92807 -9.92775 -9.92765 -9.92544 -9.90302 -9.90258 -9.18707 -9.18434 -9.17597 -7.01273 -7.01002 -7.00045 -6.99925 -6.99871 -6.99653 -6.99594 -6.98909 -6.98872 -6.49649 -4.71303 -4.71245 -4.71207 -0.93841 -0.88390 -0.87428 -0.81797 -0.81467 -0.76927 -0.76345 -0.74293 -0.71780 -0.71329 -0.68574 -0.68414 -0.64994 -0.63342 -0.59934 -0.57665 -0.56701 -0.56003 -0.54775 -0.50459 -0.49918 -0.48979 -0.44760 -0.44098 -0.43962 -0.42966 -0.41925 -0.40414 -0.40083 -0.39780 -0.39569 -0.39209 -0.39067 -0.38263 -0.36466 -0.35758 -0.35697 -0.35277 -0.34336 -0.34219 -0.32719 -0.32684 -0.31836 -0.31464 -0.28748 -0.28521 -0.28358 -0.27806 -0.27344 -0.27048 -0.26848 -0.26448 -0.23546 -0.23362 -0.21340 -0.20937 -0.12386 -0.05917 -0.05807 -0.05192 -0.04311 -0.02307 -0.01882 -0.01723 0.00636 0.03849 0.05666 0.06806 0.08033 0.08645 0.09745 0.09897 0.10073 0.10264 0.12169 0.12567 0.13643 0.14516 0.14669 0.14920 0.15607 0.16779 0.17119 0.17152 0.17917 0.19406 0.20413 0.21441 0.22210 0.22568 0.23731 0.23833 0.23896 0.23922 0.26233 0.27149 0.27233 0.27944 0.28096 0.30443 0.31191 0.31621 0.32104 0.32636 0.33840 0.34075 0.34518 0.34778 0.34831 0.35165 0.35855 0.36504 0.36974 0.37289 0.37880 0.38004 0.38781 0.39292 0.40080 0.40323 0.40932 0.41500 0.41810 0.42767 0.43282 0.44963 0.45934 0.47372 0.48561 0.49354 0.50298 0.50753 0.51579 0.52851 0.53703 0.55169 0.55339 0.58136 0.59461 0.60578 0.60909 0.61232 0.62131 0.63887 0.65901 0.66222 0.68091 0.68610 0.68797 0.69107 0.69400 0.69925 0.70871 0.72177 0.73903 0.75778 0.76508 0.77663 0.80206 0.81115 0.81411 0.84313 0.84372 0.87068 0.88945 0.89451 0.89909 0.91549 0.92129 0.93772 0.95339 0.96645 0.97717 0.99410 0.99845 1.05591 1.05994 1.06019 1.07649 1.08512 1.09554 1.11510 1.11709 1.15206 1.17240 1.17866 1.19311 1.27084 1.27549 1.27846 1.33674 1.37450 1.42188 1.43259 1.43624 1.61512 4.65419 4.68333 4.73620 5.87359 5.87633 5.87781 5.88658 5.90952 5.91132 5.91569 5.92635 5.92947 6.26475 8.59223 8.83005 8.83328 22.25321 22.25607 22.51678 22.52247 22.56168 22.56260 22.60602 22.60688 22.65025 22.65110 22.68076 22.68298 22.76608 22.77087 31.47231 31.48897 41.47068 166.63141 217.45627 217.73441 217.73875 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 35 Cl Cl Cl P O N N 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 -0.197285 -0.051769 -0.046829 1.048314 -0.533640 -0.855575 -0.824062 0.565418 0.587575 0.523111 0.531925 -0.311611 -0.348766 -0.432462 -0.437638 -0.288995 -0.278858 -0.384308 -0.382502 -0.794314 -0.794007 0.368025 0.360993 0.286387 0.322155 0.230274 0.227924 0.238151 0.239111 0.248352 0.245334 0.221218 0.221469 0.248283 0.248603 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl P O N N C C C C C C C C C C C C C C -0.197285 -0.051769 -0.046829 1.048314 -0.533640 -0.487550 -0.463070 0.565418 0.587575 0.523111 0.531925 -0.025223 -0.026611 -0.202188 -0.209714 -0.288995 -0.278858 -0.146157 -0.143391 -0.079411 -0.075652 0.00000 -1.00516221e+00 -8.86558838e-02 2.35497679e+00 2.98899297e+02 -3.23981183e+01 2.47494227e+02 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