Gaussian 09 GINC-KIMIK2034 CBGUSER 000099769 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 277.9656609999999 0 1 AuxInfo=1/0/N:11,16,15,14,13,12,10,2,1,9,8,7,6,4,5,3/CRV:13.1,16.4/rA:31ClClP4OOO1ONNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5;s3;s3;s5s8;s10;s4s11;s8;s9;s1s13;s2s14;s10;s11;s11;s12;s12;s13;s13;s9;s14;s14;s15;s15;s16;s16;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15715.inp" -scrdir="/scratch/" chk=000099769.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000099769 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 35 35 31 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 1 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 5 5 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 15 16 4 6 8 9 12 7 10 31 10 13 14 24 11 17 12 18 19 20 21 15 22 23 16 25 26 27 28 29 30 1.7809 1.781 1.6316 1.5104 1.6677 1.6621 1.4228 1.4519 1.4275 0.9725 1.4713 1.4616 1.454 1.0193 1.5378 1.0933 1.5269 1.0982 1.095 1.0944 1.0943 1.5194 1.097 1.0972 1.5194 1.0961 1.0963 1.0905 1.0946 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 8 3 7 5 3 3 10 3 3 14 5 5 5 8 8 11 10 10 10 12 12 18 4 4 4 11 11 20 8 8 8 15 15 22 9 9 9 16 16 25 1 1 1 13 13 27 2 2 2 14 14 29 3 3 3 3 3 3 4 5 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 8 9 8 9 9 12 10 31 10 13 13 14 24 24 8 11 17 11 17 17 12 18 19 18 19 19 11 20 21 20 21 21 15 22 23 22 23 23 16 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 109.5388 104.5385 105.4881 114.7145 114.0191 107.7357 118.4138 104.9779 95.8904 118.2578 118.3021 110.8861 118.0212 116.9401 109.4373 112.6673 109.2529 108.1993 110.093 111.2223 105.1059 112.7589 108.1781 111.849 108.4376 108.5922 106.8006 110.0548 109.5543 107.6304 111.855 109.8799 107.7486 112.5868 110.4617 108.5251 110.9405 107.9409 106.1131 112.5835 108.9881 109.2369 110.094 108.7042 107.0798 111.3352 104.4503 107.5394 113.4102 111.2384 108.4902 111.3334 107.37 107.4375 111.12 111.1079 108.2987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 9 4 4 6 6 9 9 4 4 6 6 8 8 3 3 3 10 7 7 7 3 3 3 13 13 13 3 3 3 10 10 10 3 3 3 24 24 24 5 5 5 8 8 8 17 17 17 10 10 10 18 18 18 19 19 19 8 8 8 22 22 22 23 23 23 9 9 9 25 25 25 26 26 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 10 13 10 13 10 13 14 24 14 24 14 24 11 20 21 31 8 11 17 5 11 17 5 11 17 15 22 23 15 22 23 16 25 26 16 25 26 12 18 19 12 18 19 12 18 19 4 20 21 4 20 21 4 20 21 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 -167.945 -44.5537 68.926 40.8088 179.3243 160.7894 -60.6951 -71.0661 67.4494 68.7716 -65.1214 -51.4557 174.6513 -179.9984 46.1086 56.5132 -66.8679 176.2394 -99.917 177.305 -59.996 53.9207 72.8777 -49.3492 -165.436 -68.495 169.2781 53.1913 155.358 -80.0052 35.9355 -63.2883 61.3485 177.2892 165.5874 -71.9585 44.724 -57.3548 65.0993 -178.2182 -66.8678 173.2152 55.8648 57.3563 -62.5607 -179.9111 177.2231 57.3061 -60.0443 -60.9854 61.0413 -179.3356 58.782 -179.1913 -59.5683 174.4785 -63.4949 56.1282 -179.8033 62.7427 -59.8753 55.8231 -61.6309 175.7511 -60.0418 -177.4958 59.8862 -179.8082 60.5589 -60.0981 58.3625 -61.2704 178.0726 -58.6403 -178.2731 61.0699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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 31 31 31 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= 9591 NPrTT= 46131 LenC2= 8352 LenP2D= 25999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.59D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00390 0.00486 0.00513 0.00597 0.00651 0.00776 0.01188 0.01372 0.01578 0.01975 0.02481 0.03522 0.03800 0.04609 0.04821 0.04912 0.05142 0.05481 0.05574 0.05591 0.05703 0.05933 0.05950 0.06040 0.07091 0.08127 0.08255 0.08386 0.09025 0.09185 0.09396 0.09689 0.11638 0.12249 0.12528 0.12632 0.12827 0.13561 0.14259 0.15571 0.15763 0.15973 0.16093 0.16243 0.16779 0.18313 0.19243 0.20146 0.20980 0.21255 0.21623 0.22183 0.22856 0.23776 0.24967 0.27279 0.28026 0.28848 0.29019 0.30534 0.30736 0.32516 0.33773 0.33963 0.34024 0.34132 0.34155 0.34211 0.34276 0.34306 0.34321 0.34356 0.34602 0.34634 0.34823 0.35332 0.37582 0.37802 0.38345 0.39357 0.40909 0.42882 0.42985 0.44749 0.52737 0.67295 RFO step: Lambda=-3.22258861D-07. 1 2 3 0.00123764 0.00000105 0.00000000 0.00000140 0.00000124 0.00000124 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 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 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 3.56991 3.57346 3.29441 2.99840 3.34884 3.26093 2.82148 2.91399 2.89500 1.88899 2.72048 2.80530 2.78769 1.93680 2.90476 2.09078 2.90035 2.08895 2.08757 2.09253 2.08028 2.90413 2.08654 2.08911 2.90646 2.08718 2.08714 2.07874 2.07786 2.07917 2.07815 1.95379 1.76707 1.91602 2.01904 1.99897 1.78908 2.00895 1.88710 1.74032 2.11163 2.04705 2.09510 2.14940 2.03560 2.09597 1.77860 1.92609 1.86737 2.01683 1.92674 1.93684 1.97297 1.89073 1.88144 1.91373 1.90924 1.89399 1.92839 1.91503 1.81644 1.94081 1.94892 1.91031 1.92049 1.89813 1.92948 1.93316 1.90960 1.87253 1.92669 1.90395 1.92425 1.92691 1.90804 1.87332 1.89449 1.85104 1.85929 1.96185 1.94894 1.94192 1.90221 1.84899 1.85749 1.96047 1.94602 1.94265 -2.96074 -0.79979 1.08215 0.62375 -2.77595 2.73953 -0.66017 -1.35586 1.52763 1.57911 -1.49092 -0.63604 2.57712 -2.83691 0.37624 1.09062 -1.05545 -3.09819 -2.06010 3.12071 -1.01114 1.09784 1.37553 -0.71296 -2.92857 -1.50092 2.69377 0.47816 1.52199 -2.64084 -0.58927 -1.87515 0.24520 2.29677 1.57236 -2.59058 -0.53760 -1.64318 0.47707 2.53005 -1.11534 3.04332 0.99705 0.89038 -1.23416 3.00276 3.10089 0.97635 -1.06992 -1.07991 1.05109 -3.09273 1.03163 -3.12056 -0.98119 3.10673 -1.04547 1.09391 3.08845 1.04653 -1.15023 0.98914 -1.05278 3.03364 -1.07159 -3.11351 0.97291 3.08028 1.03680 -1.15754 0.97370 -1.06978 3.01906 -1.08331 -3.12678 0.96206 0.00001 0.00002 0.00004 0.00002 0.00011 -0.00004 0.00003 0.00005 -0.00005 -0.00003 0.00002 -0.00006 -0.00012 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00007 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00000 0.00005 -0.00003 -0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00013 0.00003 0.00003 0.00006 0.00005 -0.00003 -0.00005 0.00001 0.00002 0.00000 0.00001 0.00000 0.00008 -0.00001 0.00000 -0.00004 -0.00005 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00005 0.00004 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00021 0.00014 -0.00001 -0.00010 0.00048 -0.00007 0.00012 0.00022 -0.00027 -0.00002 0.00013 0.00008 -0.00009 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 -0.00005 -0.00002 0.00002 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00006 0.00000 -0.00004 0.00001 0.00009 -0.00003 -0.00015 -0.00012 -0.00031 -0.00016 -0.00014 -0.00020 0.00014 0.00012 0.00019 0.00016 -0.00001 -0.00026 0.00000 -0.00004 0.00009 -0.00009 0.00006 0.00001 -0.00005 -0.00003 0.00003 -0.00006 -0.00007 0.00006 -0.00002 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0.00000 -0.00005 -0.00002 -0.00006 0.00000 -0.00005 0.00000 -0.00007 -0.00016 -0.00004 -0.00002 -0.00003 0.00000 -0.00010 -0.00010 0.00007 0.00014 -0.00037 -0.00005 0.00036 -0.00023 -0.00021 0.00043 0.00004 0.00001 0.00002 0.00006 -0.00014 -0.00013 0.00027 0.00002 0.00019 -0.00016 -0.00005 -0.00001 0.00000 0.00010 0.00002 -0.00001 -0.00002 -0.00007 -0.00001 0.00022 -0.00007 -0.00005 -0.00009 -0.00006 0.00006 -0.00023 -0.00016 0.00017 0.00015 -0.00007 0.00015 -0.00067 0.00003 0.00001 0.00033 0.00029 0.00003 -0.00021 -0.00009 0.00009 0.00010 -0.00001 0.00010 0.00041 0.00014 0.00017 -0.00037 -0.00032 0.00004 0.00005 0.00011 -0.00020 0.00006 0.00048 0.00022 0.00064 0.00048 0.00090 -0.00134 -0.00133 -0.00142 -0.00140 -0.00141 -0.00139 -0.00018 -0.00017 -0.00018 0.00072 -0.00007 -0.00002 -0.00001 0.00031 0.00009 0.00013 -0.00012 -0.00034 -0.00029 -0.00004 -0.00010 0.00008 0.00036 0.00030 0.00048 0.00010 0.00011 0.00017 0.00007 0.00007 0.00014 -0.00033 -0.00038 -0.00036 -0.00020 -0.00025 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-0.00037 0.00014 -0.00012 -0.00014 -0.00036 0.00093 -0.00117 0.00101 -0.00108 0.00133 -0.00076 -0.00076 -0.00170 -0.00083 -0.00176 -0.00085 -0.00178 -0.00035 -0.00039 -0.00040 0.00011 -0.00033 -0.00039 -0.00034 -0.00050 -0.00091 -0.00059 0.00167 0.00126 0.00158 0.00107 0.00082 0.00111 -0.00104 -0.00129 -0.00100 -0.00145 -0.00119 -0.00132 -0.00050 -0.00024 -0.00037 0.00010 0.00005 0.00011 0.00042 0.00037 0.00043 0.00011 0.00006 0.00012 0.00008 0.00006 0.00012 0.00010 0.00008 0.00015 -0.00003 -0.00005 0.00002 -0.00002 0.00025 -0.00007 0.00040 0.00066 0.00034 0.00015 0.00042 0.00010 -0.00012 -0.00033 -0.00001 -0.00009 -0.00030 0.00002 -0.00039 -0.00059 -0.00027 3.57005 3.57354 3.29462 2.99855 3.34941 3.26094 2.82161 2.91412 2.89460 1.88893 2.72056 2.80518 2.78738 1.93676 2.90495 2.09077 2.90031 2.08889 2.08754 2.09244 2.08028 2.90403 2.08651 2.08905 2.90626 2.08714 2.08709 2.07868 2.07785 2.07907 2.07807 1.95385 1.76715 1.91565 2.01895 1.99934 1.78895 2.00871 1.88738 1.74023 2.11134 2.04692 2.09504 2.14907 2.03560 2.09636 1.77881 1.92643 1.86721 2.01653 1.92673 1.93680 1.97316 1.89066 1.88149 1.91371 1.90912 1.89395 1.92863 1.91490 1.81632 1.94078 1.94884 1.91042 1.92006 1.89797 1.92983 1.93326 1.90961 1.87268 1.92614 1.90397 1.92421 1.92739 1.90825 1.87322 1.89426 1.85091 1.85932 1.96192 1.94903 1.94206 1.90261 1.84907 1.85756 1.96021 1.94564 1.94279 -2.96085 -0.79993 1.08178 0.62468 -2.77711 2.74054 -0.66126 -1.35453 1.52686 1.57835 -1.49262 -0.63686 2.57536 -2.83776 0.37446 1.09027 -1.05584 -3.09858 -2.05998 3.12038 -1.01153 1.09750 1.37504 -0.71387 -2.92916 -1.49925 2.69503 0.47974 1.52306 -2.64003 -0.58817 -1.87619 0.24391 2.29577 1.57091 -2.59177 -0.53893 -1.64367 0.47683 2.52968 -1.11524 3.04337 0.99715 0.89079 -1.23379 3.00318 3.10100 0.97642 -1.06980 -1.07983 1.05114 -3.09260 1.03173 -3.12048 -0.98104 3.10670 -1.04552 1.09392 3.08843 1.04678 -1.15030 0.98954 -1.05212 3.03399 -1.07143 -3.11309 0.97301 3.08016 1.03648 -1.15755 0.97360 -1.07008 3.01908 -1.08369 -3.12737 0.96179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000028 0.005679 0.001238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.260768e-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 1 2 3 3 3 3 4 5 5 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 15 16 4 6 8 9 12 7 10 31 10 13 14 24 11 17 12 18 19 20 21 15 22 23 16 25 26 27 28 29 30 1.8891 1.891 1.7433 1.5867 1.7721 1.7256 1.4931 1.542 1.532 0.9996 1.4396 1.4845 1.4752 1.0249 1.5371 1.1064 1.5348 1.1054 1.1047 1.1073 1.1008 1.5368 1.1041 1.1055 1.538 1.1045 1.1045 1.1 1.0996 1.1003 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 6 6 8 3 7 5 3 3 10 3 3 14 5 5 5 8 8 11 10 10 10 12 12 18 4 4 4 11 11 20 8 8 8 15 15 22 9 9 9 16 16 25 1 1 1 13 13 27 2 2 2 14 14 29 3 3 3 3 3 3 4 5 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 8 9 8 9 9 12 10 31 10 13 13 14 24 24 8 11 17 11 17 17 12 18 19 18 19 19 11 20 21 20 21 21 15 22 23 22 23 23 16 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 111.944 101.2456 109.7798 115.6823 114.5326 102.5068 115.1042 108.123 99.7129 120.9873 117.2872 120.0406 123.1517 116.6312 120.0902 101.9061 110.3566 106.9926 115.5558 110.3941 110.973 113.0427 108.3309 107.7986 109.6488 109.3912 108.5179 110.4886 109.7233 104.0745 111.2 111.665 109.4527 110.0361 108.7547 110.5509 110.762 109.4122 107.2881 110.3914 109.0884 110.2514 110.4037 109.3228 107.3334 108.5463 106.057 106.5295 112.4057 111.666 111.2638 108.9889 105.9392 106.4262 112.3266 111.4985 111.3058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 8 9 4 4 6 6 9 9 4 4 6 6 8 8 3 3 3 10 7 7 7 3 3 3 13 13 13 3 3 3 10 10 10 3 3 3 24 24 24 5 5 5 8 8 8 17 17 17 10 10 10 18 18 18 19 19 19 8 8 8 22 22 22 23 23 23 9 9 9 25 25 25 26 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 12 12 12 10 13 10 13 10 13 14 24 14 24 14 24 11 20 21 31 8 11 17 5 11 17 5 11 17 15 22 23 15 22 23 16 25 26 16 25 26 12 18 19 12 18 19 12 18 19 4 20 21 4 20 21 4 20 21 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 -169.6377 -45.8245 62.0024 35.7384 -159.05 156.9632 -37.8251 -77.685 87.5266 90.4761 -85.4236 -36.4423 147.658 -162.5431 21.5572 62.4879 -60.4729 -177.513 -118.0347 178.8034 -57.9342 62.9018 78.8122 -40.8498 -167.7949 -85.9964 154.3416 27.3966 87.2037 -151.3091 -33.7628 -107.4382 14.0491 131.5953 90.0894 -148.4294 -30.8024 -94.147 27.3342 144.9612 -63.904 174.3693 57.1265 51.0148 -70.7119 172.0453 177.6677 55.941 -61.3018 -61.874 60.2228 -177.2002 59.1083 -178.7949 -56.2178 178.0023 -59.9009 62.6762 176.9553 59.9619 -65.9035 56.6736 -60.3198 173.8148 -61.3974 -178.3908 55.7438 176.487 59.4044 -66.3222 55.7889 -61.2937 172.9797 -62.0689 -179.1515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 277.9656609999999 AuxInfo=1/0/N:11,16,15,14,13,12,10,2,1,9,8,7,6,4,5,3/CRV:13.1,16.4/rA:31ClClP4OOO1ONNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5;s3;s3;s5s8;s10;s4s11;s8;s9;s1s13;s2s14;s10;s11;s11;s12;s12;s13;s13;s9;s14;s14;s15;s15;s16;s16;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.437510 0.000000 5.381540 5.388565 0.000000 6.646376 5.796925 1.631564 0.000000 4.986631 6.786283 3.264235 3.618057 0.000000 5.648527 5.614821 1.510357 2.567389 4.695322 0.000000 5.842710 7.846331 4.548257 4.531309 1.451883 6.004528 0.000000 4.061552 6.726863 1.667682 2.609452 2.412757 2.677413 3.637355 0.000000 5.886657 4.054465 1.662076 2.621603 3.153036 2.662196 4.474712 2.689311 0.000000 4.582867 7.293722 2.696144 2.961341 1.427530 3.986781 2.284102 1.471298 3.330824 0.000000 5.988837 7.526464 3.042849 2.417836 2.418789 4.303968 2.715484 2.466634 3.852803 1.537839 0.000000 6.922670 6.382690 2.625976 1.422842 3.010630 3.872107 3.528280 2.954782 3.204068 2.552089 1.526905 0.000000 2.729362 7.137421 2.688617 3.986079 2.957267 3.280680 4.204602 1.461579 3.289235 2.415414 3.765614 4.368707 0.000000 7.199860 2.729386 2.673475 3.223583 4.462091 3.178888 5.667374 4.048355 1.454039 4.693191 4.950251 3.938971 4.658575 0.000000 1.780921 8.654358 3.988838 5.045048 3.680665 4.464819 4.570291 2.480093 4.768531 2.954219 4.264080 5.252667 1.519446 6.158318 0.000000 7.763879 1.781002 4.006433 4.662993 5.106002 4.503287 6.241676 5.137988 2.473815 5.669365 6.101023 5.169257 5.469835 1.519426 6.973425 0.000000 4.167734 8.340887 3.626564 3.907885 2.051353 4.751099 2.434720 2.127109 4.351538 1.093303 2.106319 3.448231 2.634175 5.747659 2.558284 6.681378 0.000000 6.040738 8.219275 3.337857 2.647291 3.350446 4.303795 3.646055 2.713248 4.506956 2.150518 1.098196 2.144329 3.993182 5.572298 4.262227 6.847724 2.387852 0.000000 6.596207 8.159874 4.074256 3.348617 2.673833 5.384768 2.349991 3.428897 4.665819 2.194850 1.095001 2.143970 4.591595 5.719297 4.927660 6.750563 2.459650 1.760745 0.000000 7.177333 5.745134 2.922631 2.065067 2.741327 4.295669 3.227546 3.344808 2.884881 2.836343 2.184770 1.094384 4.604547 3.511120 5.625367 4.520627 3.812815 3.072318 2.526249 0.000000 7.895324 6.929240 3.540871 2.040869 3.984425 4.594731 4.243876 3.947760 4.159282 3.494040 2.159934 1.094304 5.390674 4.668821 6.179538 5.913705 4.253370 2.470713 2.449447 1.767858 0.000000 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0.000000 2.434823 8.575024 3.994883 4.722537 4.625112 4.094998 5.672884 2.762983 5.300909 3.395933 4.236479 5.155901 2.204660 6.546777 1.100021 6.758644 3.062817 3.841024 5.034184 5.804913 5.913756 2.563417 3.104838 5.417807 7.398805 6.798294 0.000000 2.441256 7.222627 3.254961 4.348885 5.036731 2.727650 6.380695 2.799062 4.580935 4.016175 4.827169 5.246496 2.195111 5.544294 1.099555 5.529265 4.143253 4.572549 5.821617 5.813905 6.039445 3.107448 2.503761 4.992385 6.537000 5.686288 1.815591 0.000000 6.542894 2.434981 4.035881 5.471588 5.104254 4.203535 6.423782 4.791851 2.759737 5.720943 6.612275 6.100816 4.772706 2.204947 5.866216 1.100251 6.481519 7.299350 7.312135 5.608016 7.034231 5.273136 3.852450 3.015398 2.564358 3.103646 6.804552 5.724303 0.000000 6.074171 2.441584 3.385623 4.822103 5.589356 2.916755 7.050583 4.538403 2.801750 5.738368 6.457389 5.843917 4.563169 2.194221 5.262706 1.099710 6.539932 6.917341 7.350024 5.634741 6.682662 5.378008 3.699486 3.553147 3.103528 2.496709 6.218427 4.798774 1.816364 0.000000 6.936811 8.581243 5.257901 5.523653 1.974119 6.716801 0.999611 4.111619 4.911481 3.036928 3.757741 4.553209 4.631494 6.168408 5.910110 6.945613 2.999961 4.644419 3.346812 4.136421 5.352162 4.026656 5.095934 4.006835 6.123351 6.904812 5.884719 6.663005 6.551452 7.346054 0.000000 0.3511008 0.2298496 0.1700696 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 46131 LenC2= 8342 LenP2D= 25784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.03D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 198 198 198 198 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1945.83267055513 -1945.40223337785 0.430437177280 -1945.99873376730 -0.596500389448 -1946.23213087043 -0.233397103130 -1946.25209078980 -0.019959919372 -1946.26381179627 -0.011721006471 -1946.26443303260 -0.000621236325 -1946.26456149545 -0.000128462855 -1946.26458584624 -0.000024350787 -1946.26459220904 -0.000006362796 -1946.26454163560 0.000050573434 -1946.26454156671 0.000000068889 -1946.26454185454 -0.000000287827 -1946.26454205387 -0.000000199332 -1946.26454208839 -0.000000034514 -1946.26454208929 -0.000000000902 -1946.26454208927 0.000000000020 -1946.26454208928 -0.000000000016 -1946.26454209 18 1.941372941534e+03 -7.874346162865e+03 2.350251688867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67548198e+00 1.76333376e+00 1.78819104e+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 17 17 15 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010328125 -0.034722175 0.015144703 -0.036253219 0.000725192 -0.007577869 -0.007274913 -0.013438544 -0.002657556 -0.012790818 0.034604715 -0.036153014 -0.042283111 -0.037809549 0.013671682 -0.014501144 -0.053416289 -0.051655227 0.002802102 0.029995378 0.012110172 0.049825451 0.022635236 0.046973899 -0.017438859 -0.002082304 0.044440622 0.011652669 0.025046581 -0.058248110 -0.001232050 0.006926379 -0.008174832 0.010289491 0.023139145 0.007693328 -0.003569135 -0.023540564 0.000272140 -0.015785759 -0.004061494 -0.012471884 -0.001018920 0.025478538 -0.015603233 0.033111931 -0.003573807 0.012300716 0.008660869 -0.007021406 0.000752708 0.001765981 -0.001486339 -0.004501196 0.003010504 0.000810199 0.006243643 -0.003297057 0.002368591 0.010834793 -0.002442304 0.002664492 -0.003809163 0.001266908 -0.001932996 0.007896472 -0.002359116 -0.003477082 -0.003815176 0.011575621 -0.000551550 0.009541412 -0.009457419 0.007312303 -0.002421902 0.000320036 -0.002789794 -0.004758356 0.000963337 0.007015784 0.002070456 -0.001066945 0.001143955 -0.004523376 0.000977273 0.003595440 0.005016762 0.003040375 -0.003546156 -0.000117260 0.021180098 -0.000011880 0.021524645 0.058248110 0.018987356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1946.33066332442 -1946.33088730167 -0.000223977254 -1946.33085274005 0.000034561619 -1946.33089503792 -0.000042297862 -1946.33090884119 -0.000013803278 -1946.33090643936 0.000002401834 -1946.33090968585 -0.000003246492 -1946.33090960895 0.000000076899 -1946.33090973450 -0.000000125549 -1946.33090973573 -0.000000001227 -1946.33090973621 -0.000000000482 -1946.33090973630 -0.000000000084 -1946.33090973633 -0.000000000038 -1946.33090974 13 1.939511257958e+03 -7.799590095512e+03 2.314592063291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 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 -100.692464 -100.684854 -76.514649 -18.839514 -18.833201 -18.797391 -18.750713 -14.054149 -14.029601 -10.022570 -9.973334 -9.966682 -9.961683 -9.956967 -9.954573 -9.930263 -9.171094 -9.163488 -6.996800 -6.989165 -6.983339 -6.983002 -6.975742 -6.975422 -6.484528 -4.700919 -4.700794 -4.700031 -1.017861 -0.965895 -0.905748 -0.890522 -0.843407 -0.832060 -0.775585 -0.765757 -0.733290 -0.689472 -0.669220 -0.627765 -0.608577 -0.577601 -0.568167 -0.530848 -0.501610 -0.484216 -0.477088 -0.472401 -0.456065 -0.442915 -0.430228 -0.428126 -0.418855 -0.400090 -0.398028 -0.390945 -0.376897 -0.368450 -0.358864 -0.355106 -0.351207 -0.347281 -0.345252 -0.335505 -0.306075 -0.283414 -0.269975 -0.262491 -0.261092 -0.258420 -0.254279 -0.251150 -0.249178 -0.245379 -0.235895 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0.00901 0.03344 0.00317 0.00103 0.00098 -0.00165 -0.00368 -0.00030 -0.02913 -0.00485 -0.00719 -0.01139 -0.00267 0.00165 0.00990 -0.00028 0.00402 -0.00844 0.00718 -0.01131 -0.07664 -0.00278 -0.00164 -0.00085 -0.00554 -0.00094 -0.00160 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 0.74383 1.22404 0.97393 1.01242 1.08182 0.92808 1.79977 1.78907 1.79857 0.22800 0.22879 0.22806 0.88048 0.74481 0.86557 0.92308 0.71103 0.89848 0.74383 1.22405 0.97387 1.01256 1.08082 0.92909 1.78269 1.80181 1.80294 0.22925 0.22792 0.22782 0.66413 0.90536 0.92020 0.58150 0.97750 0.98366 0.74221 1.22738 0.95360 1.02741 1.01723 0.24657 1.82890 1.83135 1.82988 0.16616 0.16407 0.16562 0.54772 0.58884 0.56016 0.28806 0.17086 0.23830 1.13249 0.85927 0.94468 0.95484 1.29276 0.96423 1.12670 0.49936 0.25849 0.41828 1.13285 0.85881 0.98794 0.93984 1.20855 0.93405 1.11038 0.42643 0.28498 0.34891 1.13271 0.85902 0.96669 1.01025 1.19074 0.99435 1.13164 0.49204 0.38546 0.43819 1.13272 0.85906 0.98398 0.94260 1.31335 0.92138 1.06714 0.50181 0.33777 0.30534 1.15923 0.83114 0.79855 0.79161 1.01496 0.92103 1.12985 0.31233 0.14373 0.41854 1.15917 0.83129 0.80018 0.80725 0.94285 1.17276 0.98715 0.20946 0.51757 0.32007 1.17459 0.81399 0.76113 0.54704 0.88845 0.82778 0.77495 0.15627 0.05439 0.05947 1.17423 0.81423 0.72630 0.62163 0.88593 0.90439 0.90107 0.07999 0.13623 0.12309 1.17443 0.81415 0.74585 0.63504 0.89446 0.75849 0.92529 0.09525 0.09595 0.18903 1.17436 0.81423 0.73878 0.60857 0.91936 0.81145 0.89317 0.15144 0.08242 0.11686 1.17435 0.81433 0.73662 0.60025 0.76739 0.88353 0.97209 0.07681 0.07302 0.19700 1.17449 0.81407 0.73815 0.76456 0.91665 0.76542 0.89679 0.21174 0.11890 0.15235 1.17451 0.81409 0.74161 0.74908 0.69284 0.90893 0.97220 0.09492 0.13273 0.25503 0.51608 0.22888 0.50746 0.25708 0.50427 0.25183 0.51032 0.25613 0.51368 0.24180 0.51151 0.24161 0.51052 0.22933 0.47870 0.14129 0.51109 0.24644 0.51013 0.23095 0.51069 0.23187 0.50521 0.18269 0.51105 0.23467 0.50707 0.19451 0.48473 0.14830 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 Cl Cl P O O O O N N C C C C C C C H H H H H H H H H H H H H H H -0.059818 -0.068986 1.405690 -0.451092 -0.232746 -0.601104 -0.365152 -0.520970 -0.747763 -0.058062 -0.367090 -0.327927 -0.310641 -0.295378 -0.553118 -0.535951 0.255036 0.235467 0.243904 0.233550 0.244516 0.246875 0.260146 0.380006 0.242473 0.258924 0.257443 0.312097 0.254278 0.298421 0.366976 0.00000 1.45904062e+00 2.16525956e+00 1.51673611e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7085 5.5035 3.8552 7.6749 -127.0315 -126.6742 -117.5385 2.5539 -0.5041 -2.1776 -3.2835 -2.9261 6.2096 2.5539 -0.5041 -2.1776 128.9887 170.5876 42.7737 9.6659 116.7373 -9.0876 38.6312 62.0061 -10.8424 7.6042 -4949.4506 -2954.3052 -805.0868 -253.8876 111.6770 -82.2067 -15.6576 89.8917 104.2321 -1386.1582 -854.2897 -582.6356 71.5266 21.0848 -18.7932 0 -1946.3309097 5.419E-9 3.97E-5 -2.4411874,-2.1754949,4.6166823,1.8987947,-0.3747865,-1.6189669 C01 [X(C7H15Cl2N2O4P1)] 1.4590406 2.1652596 1.5167361 @ 0.000004287 -0.000001939 0.000018646 -0.000018511 -0.000030070 -0.000009964 -0.000147731 -0.000077749 -0.000002954 -0.000056473 0.000021140 -0.000050698 0.000042907 -0.000052209 -0.000040786 0.000027334 -0.000024689 -0.000012031 0.000010421 0.000033984 0.000063457 0.000192427 -0.000040425 -0.000008717 -0.000065844 0.000028131 0.000009665 -0.000046524 0.000004095 0.000096934 -0.000021932 0.000009803 -0.000019407 0.000021249 0.000044433 0.000041236 -0.000056691 -0.000034459 0.000034671 0.000055076 -0.000017070 0.000000343 -0.000027476 0.000077139 -0.000059201 0.000044797 0.000016975 -0.000011217 -0.000015018 0.000005615 0.000028010 -0.000006498 0.000012319 0.000018294 -0.000002076 -0.000004144 0.000001865 0.000012167 -0.000011802 -0.000009366 0.000008956 -0.000001536 0.000003136 -0.000003336 0.000018399 -0.000000991 0.000019154 -0.000002974 -0.000011501 0.000013705 -0.000065913 0.000009672 0.000004111 0.000016191 -0.000043953 0.000014130 0.000022688 0.000006966 -0.000002334 -0.000005849 0.000017033 0.000007523 0.000001925 0.000000420 0.000005173 0.000021588 -0.000040763 0.000003217 0.000041890 -0.000012228 -0.000016187 -0.000005484 -0.000016570 277.9656609999999 AuxInfo=1/0/N:11,16,15,14,13,12,10,2,1,9,8,7,6,4,5,3/CRV:13.1,16.4/rA:31ClClP4OOO1ONNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5;s3;s3;s5s8;s10;s4s11;s8;s9;s1s13;s2s14;s10;s11;s11;s12;s12;s13;s13;s9;s14;s14;s15;s15;s16;s16;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000099769 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C7H15Cl2N2O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.9656609999999 0 1 AuxInfo=1/0/N:11,16,15,14,13,12,10,2,1,9,8,7,6,4,5,3/CRV:13.1,16.4/rA:31ClClP4OOO1ONNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5;s3;s3;s5s8;s10;s4s11;s8;s9;s1s13;s2s14;s10;s11;s11;s12;s12;s13;s13;s9;s14;s14;s15;s15;s16;s16;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16856.inp" -scrdir="/scratch/" chk=000099769-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 000099769 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 35 35 31 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 1 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000371 0.000085 0.121688 0.030823 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.726286e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1599.1558146299 214 480 214 76 76 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 31 31 31 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 0 277.9656609999999 AuxInfo=1/0/N:11,16,15,14,13,12,10,2,1,9,8,7,6,4,5,3/CRV:13.1,16.4/rA:31ClClP4OOO1ONNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5;s3;s3;s5s8;s10;s4s11;s8;s9;s1s13;s2s14;s10;s11;s11;s12;s12;s13;s13;s9;s14;s14;s15;s15;s16;s16;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.438553 0.000000 5.167381 5.274238 0.000000 6.441170 6.339333 1.743326 0.000000 5.806438 7.033093 3.284792 3.717908 0.000000 4.888548 5.070367 1.586681 2.761183 4.758755 0.000000 7.000049 8.288776 4.673280 4.700679 1.542016 6.199115 0.000000 4.140557 6.566017 1.772132 2.717461 2.308557 2.845203 3.686422 0.000000 6.046740 4.142406 1.725608 2.837774 3.090528 2.787286 4.436796 2.728118 0.000000 5.064597 7.529586 2.799983 3.026928 1.531969 4.130622 2.488851 1.439618 3.436441 0.000000 6.267102 8.080050 3.183502 2.487776 2.519527 4.526801 2.909626 2.518830 3.984487 1.537131 0.000000 7.035653 7.178156 2.734423 1.493064 3.066946 4.089981 3.619881 2.997520 3.342075 2.562270 1.534798 0.000000 2.788792 6.780695 2.785017 4.083700 3.142242 3.266000 4.505940 1.484502 3.517857 2.532979 3.858278 4.481748 0.000000 7.053126 2.798946 2.817452 3.741497 4.472354 3.305138 5.715867 4.135070 1.475184 4.903315 5.316862 4.411680 4.774679 0.000000 1.889115 7.649395 3.509275 4.603385 4.484291 3.436887 5.738271 2.475635 4.674309 3.489749 4.520925 5.214886 1.536802 5.817209 0.000000 6.727554 1.890995 3.592016 4.904420 5.305544 3.572923 6.664928 4.719129 2.474429 5.726105 6.417092 5.716220 4.902676 1.538030 5.850090 0.000000 4.743298 8.436042 3.735961 4.012326 2.135823 4.888627 2.703087 2.099214 4.425338 1.106394 2.191875 3.521125 2.637573 5.900273 3.384693 6.588469 0.000000 6.109423 8.704896 3.544546 2.728619 3.465411 4.605308 3.870988 2.857751 4.701805 2.157206 1.105425 2.172221 4.054317 6.005754 4.331843 7.031643 2.481167 0.000000 7.043110 8.828276 4.188373 3.439710 2.706727 5.598565 2.459185 3.424649 4.730035 2.149701 1.104693 2.168365 4.659401 6.040915 5.399043 7.199364 2.507312 1.793875 0.000000 7.450677 6.685916 2.958037 2.138058 2.743403 4.441652 3.216936 3.310535 2.938591 2.837596 2.193382 1.107317 4.736599 3.913074 5.726707 5.304290 3.858223 3.101709 2.524257 0.000000 7.938583 7.882257 3.640395 2.059244 4.071715 4.816594 4.372298 4.016392 4.288742 3.521990 2.194301 1.100838 5.492717 5.183843 6.079190 6.559845 4.364676 2.509098 2.545700 1.802749 0.000000 2.939056 7.465754 3.673583 4.833101 2.959430 4.343718 4.109646 2.115867 4.143752 2.583185 4.069017 4.934769 1.104147 5.454232 2.187219 5.585342 2.327011 4.344243 4.653173 5.097748 5.956421 0.000000 2.963514 5.914862 2.837352 4.431328 3.564483 3.080989 5.029945 2.139649 3.191688 3.326039 4.635619 4.989948 1.105509 4.228347 2.171000 4.067307 3.600775 4.947349 5.452228 5.081621 6.035667 1.779546 0.000000 6.155776 4.711861 2.369323 3.315290 2.342992 3.639349 3.614519 2.735477 1.024910 3.101389 3.803416 3.384793 3.497709 2.177765 4.860148 3.070006 4.030727 4.676309 4.364187 2.789118 4.393100 3.857805 3.258489 0.000000 7.937993 2.937836 3.670807 4.341574 4.655231 4.366484 5.690418 4.828959 2.112281 5.354686 5.693046 4.719653 5.540273 1.104491 6.713514 2.184012 6.362929 6.508362 6.255631 3.993102 5.427487 6.079497 5.025321 2.398944 0.000000 7.480262 2.980261 2.904420 3.484972 5.122676 3.122732 6.335831 4.516501 2.126956 5.315917 5.476082 4.371133 5.287021 1.104467 6.125212 2.170151 6.357848 6.042423 6.263864 4.021286 4.968480 6.091240 4.833434 2.998003 1.779501 0.000000 2.434823 8.575024 3.994883 4.722538 4.625112 4.094998 5.672884 2.762983 5.300910 3.395933 4.236479 5.155901 2.204660 6.546777 1.100020 6.758644 3.062817 3.841025 5.034185 5.804913 5.913755 2.563417 3.104838 5.417807 7.398805 6.798294 0.000000 2.441256 7.222627 3.254960 4.348885 5.036730 2.727651 6.380695 2.799061 4.580935 4.016175 4.827169 5.246496 2.195111 5.544293 1.099554 5.529265 4.143253 4.572549 5.821616 5.813904 6.039444 3.107448 2.503761 4.992385 6.537000 5.686288 1.815590 0.000000 6.542895 2.434981 4.035882 5.471588 5.104254 4.203535 6.423782 4.791851 2.759738 5.720944 6.612275 6.100817 4.772706 2.204947 5.866216 1.100251 6.481519 7.299350 7.312135 5.608017 7.034231 5.273137 3.852449 3.015399 2.564358 3.103646 6.804553 5.724303 0.000000 6.074171 2.441584 3.385622 4.822103 5.589356 2.916754 7.050582 4.538402 2.801750 5.738368 6.457389 5.843917 4.563169 2.194221 5.262706 1.099710 6.539932 6.917341 7.350024 5.634741 6.682661 5.378009 3.699485 3.553147 3.103529 2.496708 6.218427 4.798774 1.816364 0.000000 6.936811 8.581243 5.257901 5.523653 1.974119 6.716800 0.999611 4.111619 4.911481 3.036928 3.757740 4.553208 4.631493 6.168408 5.910109 6.945613 2.999961 4.644419 3.346812 4.136420 5.352161 4.026655 5.095934 4.006834 6.123351 6.904811 5.884719 6.663004 6.551452 7.346054 0.000000 C7H15Cl2N2O4P 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 0 277.9656609999999 AuxInfo=1/0/N:11,16,15,14,13,12,10,2,1,9,8,7,6,4,5,3/CRV:13.1,16.4/rA:31ClClP4OOO1ONNCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;;s3;s5;s3;s3;s5s8;s10;s4s11;s8;s9;s1s13;s2s14;s10;s11;s11;s12;s12;s13;s13;s9;s14;s14;s15;s15;s16;s16;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3511008 0.2298496 0.1700696 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= 9591 NPrTT= 46131 LenC2= 8342 LenP2D= 25784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.03D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1945.90580885238 -1945.52638012339 0.379428728984 -1946.06147933836 -0.535099214967 -1946.27165098058 -0.210171642220 -1946.32070676590 -0.049055785325 -1946.32934433569 -0.008637569787 -1946.33030080322 -0.000956467525 -1946.33063247892 -0.000331675701 -1946.33067415306 -0.000041674142 -1946.33069006986 -0.000015916805 -1946.33069617249 -0.000006102624 -1946.33092077339 -0.000224600899 -1946.33092088646 -0.000000113077 -1946.33092097935 -0.000000092885 -1946.33092125985 -0.000000280500 -1946.33092128762 -0.000000027771 -1946.33092128937 -0.000000001748 -1946.33092128942 -0.000000000048 -1946.33092128943 -0.000000000014 -1946.33092128948 -0.000000000055 -1946.33092129 20 1.939511422388e+03 -7.799590810525e+03 2.314592652217e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604892. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.09D-14 1.04D-09 XBig12= 2.11D+02 4.53D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.09D-14 1.04D-09 XBig12= 5.31D+01 8.85D-01. 93 vectors produced by pass 2 Test12= 1.09D-14 1.04D-09 XBig12= 1.39D-01 4.31D-02. 93 vectors produced by pass 3 Test12= 1.09D-14 1.04D-09 XBig12= 6.72D-05 8.77D-04. 69 vectors produced by pass 4 Test12= 1.09D-14 1.04D-09 XBig12= 1.00D-08 1.20D-05. 6 vectors produced by pass 5 Test12= 1.09D-14 1.04D-09 XBig12= 7.13D-13 8.52D-08. 2 vectors produced by pass 6 Test12= 1.09D-14 1.04D-09 XBig12= 2.31D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 449 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.617 8.856 162.784 -5.131 -4.056 121.060 240.645 21.931 278.649 -14.937 -23.964 219.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2018.500S 2017-06-27T23:05:11.000+02:00 -100.69245 -100.68484 -76.51464 -18.83950 -18.83319 -18.79739 -18.75071 -14.05416 -14.02961 -10.02257 -9.97334 -9.96667 -9.96167 -9.95697 -9.95457 -9.93027 -9.17108 -9.16347 -6.99678 -6.98915 -6.98332 -6.98299 -6.97573 -6.97541 -6.48452 -4.70092 -4.70079 -4.70003 -1.01785 -0.96590 -0.90575 -0.89052 -0.84341 -0.83205 -0.77557 -0.76575 -0.73329 -0.68947 -0.66922 -0.62776 -0.60858 -0.57759 -0.56817 -0.53085 -0.50161 -0.48422 -0.47709 -0.47240 -0.45607 -0.44292 -0.43022 -0.42812 -0.41886 -0.40008 -0.39802 -0.39094 -0.37689 -0.36845 -0.35886 -0.35510 -0.35121 -0.34728 -0.34525 -0.33551 -0.30608 -0.28341 -0.26997 -0.26249 -0.26108 -0.25841 -0.25427 -0.25114 -0.24917 -0.24537 -0.23589 -0.22644 -0.09748 -0.04736 -0.02983 -0.02008 0.00254 0.02471 0.02624 0.04306 0.04932 0.07056 0.07699 0.08234 0.08588 0.09500 0.10165 0.10425 0.11510 0.11804 0.12734 0.14330 0.15164 0.16170 0.16632 0.16752 0.16962 0.18704 0.19036 0.19317 0.19896 0.21768 0.22499 0.22861 0.23972 0.26213 0.26769 0.27153 0.27690 0.28653 0.29007 0.29993 0.31098 0.33150 0.34972 0.35513 0.36557 0.38164 0.38484 0.38769 0.39571 0.41079 0.44822 0.46152 0.47938 0.51648 0.52805 0.53533 0.56046 0.57057 0.59720 0.60970 0.61666 0.63544 0.65675 0.67991 0.69229 0.70157 0.71421 0.72169 0.73540 0.74078 0.75180 0.75706 0.76656 0.78673 0.81005 0.82474 0.83991 0.85296 0.86709 0.87737 0.88847 0.89633 0.91268 0.92270 0.93906 0.94741 0.96468 0.97445 1.01705 1.01813 1.04763 1.05721 1.06932 1.07592 1.08500 1.10013 1.11492 1.13899 1.14754 1.15858 1.17011 1.21431 1.32330 1.33357 1.38969 1.40806 1.47150 1.59665 1.65877 1.73092 4.66805 4.71634 4.78651 5.90121 5.90255 5.90739 5.90902 5.91781 5.92422 6.28690 8.65227 8.65590 22.43129 22.46184 22.47399 22.52370 22.58416 22.59250 22.62809 31.44706 31.47675 41.36285 41.43316 41.49413 41.51632 166.65597 217.52376 217.52899 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 Cl Cl P O O O O N N C C C C C C C H H H H H H H H H H H H H H H -0.059876 -0.068996 1.406000 -0.451214 -0.232728 -0.601100 -0.365152 -0.521323 -0.748080 -0.058056 -0.366970 -0.327889 -0.310416 -0.294962 -0.553124 -0.535927 0.255051 0.235429 0.243900 0.233512 0.244531 0.246824 0.260108 0.380008 0.242406 0.258863 0.257440 0.312091 0.254258 0.298422 0.366971 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 Cl Cl P O O O O N N C C C C C C C -0.059876 -0.068996 1.406000 -0.451214 -0.232728 -0.601100 0.001820 -0.521323 -0.368071 0.196995 0.112359 0.150154 0.196516 0.206306 0.016407 0.016753 0.00000 -1.79527637e+00 -1.87400882e+00 1.54343747e+00 1.62617196e+02 8.85643481e+00 1.62783810e+02 -5.13103345e+00 -4.05557728e+00 1.21059876e+02 -6.9156 -2.0819 0.0016 0.0027 0.0031 3.2114 14.4021 20.4959 34.3923 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 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 13.7602 20.2675 34.3328 49.3714 57.3512 74.2815 79.3505 83.8164 138.5098 157.7240 185.4812 197.2465 203.8792 209.9964 235.7543 240.0741 253.5121 283.6429 292.3412 327.6623 351.0355 395.0532 425.9946 443.9554 480.3391 490.2759 527.2236 603.2573 640.2889 663.5836 684.1464 695.9283 751.5984 761.0913 779.5516 795.4517 817.3022 836.7832 915.4898 931.5045 1009.6962 1015.7379 1038.4464 1046.0368 1049.4323 1058.0723 1076.1257 1098.7409 1108.0103 1152.6683 1168.0845 1193.0831 1220.9216 1230.8994 1247.9764 1256.8339 1264.0474 1270.6168 1288.8476 1311.0707 1340.1667 1354.9308 1356.1219 1356.7012 1369.6645 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