Gaussian 09 GINC-KIMIK2157 CBGUSER 000110588 EM64L-G09RevD.01 9-Aug-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 297.6510999999998 0 1 AuxInfo=1/0/N:22,15,17,11,12,21,19,18,8,10,16,5,6,13,20,7,9,14,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:36ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5s7;s2s7;s6s9;s5;s6;;s3s4s13;s11;;s12s15;s13;s13;s1s16s18;s16s19;s16;s8;s10;s4;s11;s12;s15;s17;s18;s19;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10016.inp" -scrdir="/scratch/" chk=000110588.chk nprocshared=12 mem=21GB #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 000110588 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 35 16 16 14 12 12 12 12 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 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 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 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 R37 R38 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 11 11 12 12 13 13 13 15 15 16 16 16 17 18 18 19 19 21 22 22 22 20 9 36 14 7 14 25 6 8 11 10 12 8 9 23 10 24 15 26 17 27 14 18 19 17 28 20 21 22 29 20 30 21 31 32 33 34 35 1.7262 1.3634 0.9697 1.2264 1.397 1.4001 1.0128 1.4152 1.4043 1.4045 1.4045 1.4043 1.3951 1.3918 1.0811 1.395 1.0887 1.3953 1.0881 1.3951 1.088 1.4864 1.3791 1.3792 1.3916 1.0861 1.3948 1.3949 1.4947 1.0862 1.3947 1.0868 1.3948 1.085 1.0869 1.0951 1.0957 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 9 7 7 14 6 6 8 5 5 10 4 4 8 5 5 7 2 2 7 6 6 9 5 5 15 6 6 17 14 14 18 3 3 4 11 11 17 20 20 21 12 12 15 13 13 20 13 13 21 1 1 16 16 16 19 16 16 16 33 33 34 2 4 4 4 5 5 5 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 21 21 21 22 22 22 22 22 22 36 14 25 25 8 11 11 10 12 12 8 9 9 7 23 23 7 10 10 9 24 24 15 26 26 17 27 27 18 19 19 4 13 13 17 28 28 21 22 22 15 29 29 20 30 30 21 31 31 16 18 18 19 32 32 33 34 35 34 35 35 109.928 127.9407 114.9888 116.8978 119.2786 119.2643 121.4571 119.2643 119.2894 121.4462 119.3277 120.6233 120.0491 120.6811 115.828 123.4909 120.9074 119.0617 120.0309 120.696 120.1353 119.1687 120.6783 120.6248 118.6969 120.6745 120.5428 118.7826 118.8811 118.8078 122.3112 126.9078 117.754 115.3273 120.0443 119.942 120.0137 120.0077 121.6579 118.3344 120.0491 119.9447 120.0061 118.8417 121.1945 119.9625 118.8463 123.6317 117.4713 121.279 118.7181 120.0028 119.9904 121.0062 119.0009 110.5697 111.8713 110.5649 107.0921 109.5027 107.1098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 36 36 14 14 25 25 7 7 25 25 8 8 11 11 6 6 11 11 6 6 8 8 5 5 12 12 5 5 10 10 4 4 9 9 4 4 8 8 2 2 7 7 5 5 26 26 6 6 27 27 18 18 19 19 14 14 19 19 14 14 18 18 11 11 28 28 21 21 22 22 20 20 22 22 20 20 20 21 21 21 13 13 30 30 13 13 31 31 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 9 9 7 7 7 7 14 14 14 14 6 6 6 6 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 20 20 20 20 21 21 21 21 7 10 8 9 8 9 3 13 3 13 10 12 10 12 7 23 7 23 15 26 15 26 9 24 9 24 17 27 17 27 5 23 5 23 2 10 2 10 6 24 6 24 17 28 17 28 15 29 15 29 3 4 3 4 20 30 20 30 21 31 21 31 12 29 12 29 1 18 1 18 19 32 19 32 33 34 35 33 34 35 1 16 1 16 16 32 16 32 -23.9676 156.0143 0.0176 -179.9735 175.0488 -4.9423 -0.0108 -178.7708 -174.9606 6.2794 -0.0102 179.9781 180.0 -0.0117 0.0109 -179.9902 -179.9995 -0.0006 -0.0174 -179.9986 179.993 0.0118 -0.0097 -179.996 -179.9977 0.016 0.0308 -179.9915 -179.9812 -0.0035 -179.9829 0.0184 0.0083 -179.9905 -0.0555 179.9628 179.9535 -0.0283 -179.953 0.0334 0.0291 -179.9845 0.028 -179.9911 -179.9905 -0.0096 -0.0206 179.9853 -179.9987 0.0071 28.1146 -153.0058 -151.8688 27.0108 -179.9966 0.4129 -0.0137 -179.6042 179.9962 2.6545 0.0134 -177.3284 -0.0089 179.9853 -179.9898 0.0043 179.9327 0.0013 -0.1126 179.9559 -0.0016 179.4191 -179.9578 -0.537 60.693 179.962 -60.7499 -119.3516 -0.0827 119.2054 -179.9271 0.0061 -0.3313 179.6018 -0.0055 -179.4378 177.5 -1.9323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 216 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 36 36 36 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= 13530 NPrTT= 69138 LenC2= 10956 LenP2D= 34813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.25D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00499 0.00751 0.00896 0.01288 0.01597 0.01650 0.01776 0.01918 0.01961 0.01999 0.02010 0.02039 0.02084 0.02089 0.02093 0.02093 0.02118 0.02147 0.02157 0.02158 0.02162 0.02166 0.02169 0.02179 0.02197 0.02216 0.02262 0.02303 0.02373 0.02612 0.04605 0.07210 0.07261 0.14120 0.14803 0.15836 0.15997 0.16000 0.16000 0.16000 0.16001 0.16003 0.16013 0.16055 0.16090 0.16607 0.16868 0.20801 0.21993 0.22328 0.22622 0.23056 0.23089 0.23902 0.24020 0.24524 0.24672 0.24878 0.25004 0.25152 0.25510 0.26970 0.28660 0.32442 0.33105 0.34091 0.34222 0.34238 0.34625 0.35017 0.35038 0.35071 0.35146 0.35186 0.35261 0.35285 0.35446 0.36097 0.38252 0.39344 0.41346 0.41825 0.42273 0.43463 0.43680 0.44099 0.44699 0.45298 0.45785 0.45877 0.46181 0.46293 0.46398 0.46613 0.47683 0.48200 0.48306 0.49884 0.53274 0.53617 0.56926 0.90740 RFO step: Lambda=-1.92685128D-07. 1 2 3 0.00170615 0.00000215 0.00000000 0.00000075 0.00000048 0.00000048 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 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.45812 2.67306 1.86502 2.40282 2.67332 2.62952 1.93473 2.73820 2.70825 2.71013 2.71095 2.70640 2.64504 2.72885 2.06343 2.62455 2.07480 2.64087 2.07144 2.64221 2.07268 2.85072 2.67863 2.68169 2.70377 2.06987 2.68018 2.68283 2.85836 2.07032 2.64814 2.06686 2.66473 2.07149 2.07080 2.08901 2.08338 2.08911 1.94734 2.23103 1.98185 2.06989 2.09350 2.07316 2.11653 2.07108 2.08079 2.13131 2.19642 2.01076 2.07601 2.10427 2.10409 2.07481 1.99005 2.16822 2.12491 2.09660 2.08247 2.10412 2.10942 2.07212 2.10165 2.10589 2.07888 2.09841 2.03519 2.17424 2.07352 2.14923 2.11992 2.01398 2.09815 2.09731 2.08773 2.02622 2.13846 2.11848 2.09897 2.09646 2.08776 2.08657 2.06902 2.12757 2.09901 2.11929 2.06429 2.07445 2.05769 2.15104 2.12985 2.06620 2.08711 1.94030 1.93671 1.93968 1.89315 1.85797 1.89338 -3.12541 0.01787 0.00048 -3.14000 -3.10941 0.03330 -0.05219 3.10066 3.05630 -0.07404 0.00072 -3.14073 3.14090 -0.00055 -0.00200 3.13639 3.14104 -0.00376 0.00057 -3.14126 3.14073 -0.00110 0.00002 3.14147 3.14147 -0.00027 0.00009 3.14144 -3.14135 0.00000 -3.13799 0.00676 0.00245 -3.13599 -0.00110 3.13884 3.14152 -0.00171 3.14024 -0.00120 0.00047 -3.14097 -0.00013 -3.14157 -3.14148 0.00026 0.00035 -3.14152 -3.14099 0.00032 -0.26136 2.86918 2.85688 -0.29576 3.13778 0.00390 0.01813 -3.11575 -3.13217 -0.02842 -0.01441 3.08935 -0.00034 3.14153 3.14111 -0.00021 3.13448 -0.00617 0.00045 -3.14020 0.01007 -3.12371 -3.13899 0.01042 1.02702 3.13558 -1.03917 -2.10662 0.00194 2.11037 3.13460 -0.00792 -0.01497 3.12569 0.00007 3.13375 -3.10487 0.02882 -0.00006 -0.00015 0.00002 -0.00005 0.00007 0.00007 -0.00006 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00009 -0.00004 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00006 -0.00006 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00006 0.00007 -0.00001 0.00006 -0.00008 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 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 0.00000 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 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 0.00009 0.00003 0.00000 -0.00005 -0.00008 -0.00004 -0.00005 0.00004 0.00004 -0.00108 -0.00100 -0.00103 -0.00117 -0.00109 -0.00112 -0.00001 0.00002 0.00014 0.00017 0.00006 0.00007 -0.00014 -0.00014 -0.00015 -0.00059 -0.00004 -0.00017 0.00023 0.00008 -0.00014 0.00007 0.00004 -0.00009 -0.00003 -0.00001 -0.00003 -0.00009 -0.00004 0.00003 0.00003 0.00006 0.00000 0.00003 0.00000 0.00027 -0.00014 0.00002 -0.00009 0.00000 -0.00009 0.00003 0.00004 0.00001 0.00010 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00020 0.00018 -0.00006 -0.00013 -0.00005 0.00004 0.00002 0.00002 -0.00007 0.00005 0.00003 -0.00013 0.00010 -0.00002 -0.00018 0.00020 -0.00006 0.00012 -0.00006 0.00002 -0.00003 0.00001 0.00001 0.00010 -0.00011 0.00002 0.00005 -0.00007 -0.00027 0.00025 0.00002 0.00030 -0.00029 -0.00001 -0.00003 -0.00006 0.00009 0.00005 0.00002 -0.00007 0.00002 -0.00008 0.00005 0.00005 0.00007 -0.00012 -0.00003 0.00026 -0.00022 0.00008 -0.00001 -0.00007 -0.00001 0.00002 -0.00001 0.00003 -0.00005 -0.00003 0.00002 0.00007 -0.00005 -0.00037 -0.00047 -0.00199 -0.00185 -0.00156 -0.00143 0.00144 0.00144 0.00099 0.00099 0.00025 0.00025 0.00021 0.00021 -0.00013 -0.00026 -0.00009 -0.00022 -0.00014 -0.00006 -0.00018 -0.00010 0.00000 -0.00021 0.00000 -0.00022 -0.00013 -0.00016 -0.00013 -0.00016 -0.00010 0.00004 -0.00024 -0.00010 0.00028 0.00037 0.00040 0.00050 -0.00027 -0.00005 -0.00038 -0.00016 -0.00002 0.00002 -0.00010 -0.00006 -0.00003 -0.00002 0.00000 0.00001 0.00237 0.00238 0.00271 0.00272 0.00028 0.00016 -0.00004 -0.00016 -0.00033 -0.00008 0.00002 0.00026 0.00011 0.00010 0.00006 0.00005 0.00006 0.00001 -0.00005 -0.00010 -0.00004 -0.00010 0.00007 0.00001 -0.00126 -0.00124 -0.00135 -0.00138 -0.00136 -0.00147 -0.00002 0.00003 0.00010 0.00015 0.00003 0.00008 -0.00022 -0.00016 3.45796 2.67247 1.86498 2.40266 2.67355 2.62961 1.93459 2.73827 2.70828 2.71003 2.71091 2.70639 2.64501 2.72876 2.06339 2.62458 2.07483 2.64093 2.07144 2.64224 2.07267 2.85099 2.67849 2.68171 2.70368 2.06987 2.68009 2.68285 2.85840 2.07033 2.64824 2.06688 2.66473 2.07149 2.07080 2.08898 2.08339 2.08912 1.94754 2.23121 1.98179 2.06976 2.09345 2.07319 2.11655 2.07110 2.08073 2.13136 2.19645 2.01063 2.07610 2.10425 2.10392 2.07501 1.98999 2.16834 2.12485 2.09662 2.08244 2.10413 2.10943 2.07222 2.10153 2.10591 2.07894 2.09834 2.03493 2.17450 2.07354 2.14953 2.11964 2.01397 2.09812 2.09724 2.08782 2.02627 2.13848 2.11841 2.09899 2.09638 2.08782 2.08662 2.06909 2.12745 2.09898 2.11955 2.06407 2.07453 2.05768 2.15097 2.12984 2.06622 2.08710 1.94033 1.93667 1.93965 1.89317 1.85805 1.89334 -3.12578 0.01740 -0.00152 3.14133 -3.11097 0.03187 -0.05075 3.10209 3.05729 -0.07305 0.00097 -3.14047 3.14111 -0.00033 -0.00212 3.13613 3.14096 -0.00398 0.00042 -3.14132 3.14055 -0.00120 0.00003 3.14126 3.14147 -0.00049 -0.00004 3.14128 -3.14147 -0.00016 -3.13808 0.00680 0.00221 -3.13609 -0.00083 3.13922 -3.14126 -0.00121 3.13997 -0.00125 0.00009 -3.14114 -0.00015 -3.14155 -3.14158 0.00020 0.00032 -3.14154 -3.14099 0.00033 -0.25899 2.87156 2.85959 -0.29304 3.13806 0.00407 0.01809 -3.11591 -3.13250 -0.02850 -0.01439 3.08961 -0.00023 -3.14156 3.14117 -0.00016 3.13454 -0.00615 0.00040 -3.14030 0.01003 -3.12381 -3.13892 0.01043 1.02576 3.13434 -1.04052 -2.10800 0.00058 2.10891 3.13459 -0.00789 -0.01486 3.12584 0.00009 3.13384 -3.10509 0.02866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000023 0.008651 0.001706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.602894e-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 R37 R38 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 11 11 12 12 13 13 13 15 15 16 16 16 17 18 18 19 19 21 22 22 22 20 9 36 14 7 14 25 6 8 11 10 12 8 9 23 10 24 15 26 17 27 14 18 19 17 28 20 21 22 29 20 30 21 31 32 33 34 35 1.83 1.4145 0.9869 1.2715 1.4147 1.3915 1.0238 1.449 1.4331 1.4341 1.4346 1.4322 1.3997 1.444 1.0919 1.3889 1.0979 1.3975 1.0962 1.3982 1.0968 1.5085 1.4175 1.4191 1.4308 1.0953 1.4183 1.4197 1.5126 1.0956 1.4013 1.0937 1.4101 1.0962 1.0958 1.1055 1.1025 1.1055 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 9 7 7 14 6 6 8 5 5 10 4 4 8 5 5 7 2 2 7 6 6 9 5 5 15 6 6 17 14 14 18 3 3 4 11 11 17 20 20 21 12 12 15 13 13 20 13 13 21 1 1 16 16 16 19 16 16 16 33 33 34 2 4 4 4 5 5 5 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 21 21 21 22 22 22 22 22 22 36 14 25 25 8 11 11 10 12 12 8 9 9 7 23 23 7 10 10 9 24 24 15 26 26 17 27 27 18 19 19 4 13 13 17 28 28 21 22 22 15 29 29 20 30 30 21 31 31 16 18 18 19 32 32 33 34 35 34 35 35 111.5741 127.8285 113.5516 118.5962 119.9487 118.7832 121.2681 118.664 119.2207 122.1153 125.8458 115.2078 118.9463 120.5661 120.5557 118.878 114.0214 124.2299 121.7486 120.1261 119.3165 120.5574 120.8606 118.7238 120.4156 120.6585 119.1113 120.2302 116.6081 124.5749 118.8039 123.1416 121.4627 115.3925 120.2152 120.1669 119.618 116.0941 122.5246 121.3798 120.2619 120.1181 119.6201 119.5515 118.5463 121.9007 120.2643 121.4264 118.2749 118.8574 117.8969 123.2458 122.0315 118.3846 119.5823 111.1711 110.9654 111.1357 108.4696 106.4541 108.4828 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 36 36 14 14 25 25 7 7 25 25 8 8 11 11 6 6 11 11 6 6 8 8 5 5 12 12 5 5 10 10 4 4 9 9 4 4 8 8 2 2 7 7 5 5 26 26 6 6 27 27 18 18 19 19 14 14 19 19 14 14 18 18 11 11 28 28 21 21 22 22 20 20 22 22 20 20 20 21 21 21 13 13 30 30 13 13 31 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 9 9 7 7 7 7 14 14 14 14 6 6 6 6 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 20 20 20 20 21 21 21 7 10 8 9 8 9 3 13 3 13 10 12 10 12 7 23 7 23 15 26 15 26 9 24 9 24 17 27 17 27 5 23 5 23 2 10 2 10 6 24 6 24 17 28 17 28 15 29 15 29 3 4 3 4 20 30 20 30 21 31 21 31 12 29 12 29 1 18 1 18 19 32 19 32 33 34 35 33 34 35 1 16 1 16 16 32 16 -179.0729 1.024 0.0273 180.0912 -178.1562 1.9077 -2.9903 177.6545 175.1131 -4.2421 0.0413 -179.9504 179.9605 -0.0313 -0.1144 179.7019 179.9685 -0.2152 0.0324 -179.9811 179.9505 -0.063 0.0014 179.9928 179.9929 -0.0157 0.0054 179.9914 -179.986 0.0 -179.7933 0.3873 0.1406 -179.6788 -0.0632 179.8425 -180.004 -0.0982 179.9227 -0.0687 0.0268 -179.9645 -0.0073 -179.9988 -179.9936 0.0149 0.0202 -179.9957 -179.9657 0.0184 -14.9749 164.3921 163.6871 -16.9459 179.7817 0.2235 1.039 -178.5192 -179.4604 -1.6283 -0.8256 177.0064 -0.0195 -180.0037 179.9721 -0.0121 179.5927 -0.3533 0.0257 -179.9203 0.5769 -178.9754 -179.8507 0.597 58.844 179.6556 -59.5399 -120.7006 0.1111 120.9155 179.5995 -0.4539 -0.8576 179.0889 0.0037 179.5509 -177.8957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.6510999999998 AuxInfo=1/0/N:22,15,17,11,12,21,19,18,8,10,16,5,6,13,20,7,9,14,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:36ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5s7;s2s7;s6s9;s5;s6;;s3s4s13;s11;;s12s15;s13;s13;s1s16s18;s16s19;s16;s8;s10;s4;s11;s12;s15;s17;s18;s19;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.733383 0.000000 5.278316 5.091827 0.000000 6.316499 2.803905 2.350869 0.000000 9.325116 4.171926 4.156387 3.701519 0.000000 10.257419 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S 0.74382 1.22404 0.97450 1.00952 1.09020 0.91928 1.79537 1.79303 1.80043 0.22732 0.22759 0.22759 0.83596 0.80572 0.89314 0.77148 0.72891 0.91796 1.13224 0.85947 0.94781 0.88658 1.06466 1.14115 1.27832 0.24272 0.36302 0.48068 1.13244 0.85923 0.97021 0.85163 1.32367 1.06686 1.01893 0.41828 0.21463 0.36710 1.15908 0.83112 0.81902 0.75030 0.98311 0.99032 1.16724 0.15087 0.17157 0.46947 1.17426 0.81371 0.75616 0.40582 0.93852 0.92935 0.78730 -0.19019 -0.25999 0.19622 1.17427 0.81377 0.75892 0.38715 0.94071 0.92584 0.78545 -0.13786 -0.30064 0.18960 1.17422 0.81397 0.75784 0.26095 0.81860 0.96320 0.86052 -0.09535 -0.10703 0.21357 1.17426 0.81389 0.74663 0.59062 0.93598 0.94753 0.77383 0.08848 0.24189 0.23692 1.17428 0.81387 0.76683 0.29326 0.94200 0.80235 0.85338 0.06255 0.04448 0.20876 1.17426 0.81400 0.74451 0.56751 0.90896 0.94432 0.80264 0.19948 0.16714 0.25353 1.17434 0.81397 0.75292 0.54116 0.93576 0.93413 0.76312 0.12319 0.16383 0.24459 1.17433 0.81399 0.75219 0.53752 0.92472 0.94055 0.76942 0.07642 0.19610 0.25016 1.17426 0.81379 0.75661 0.42154 0.91309 0.92382 0.81805 -0.07428 -0.21805 0.14626 1.17442 0.81393 0.78912 0.21981 0.91813 0.85265 0.76068 0.09856 0.08179 0.16131 1.17436 0.81411 0.75393 0.51390 0.93003 0.93624 0.76490 0.01813 0.10409 0.24368 1.17435 0.81393 0.76092 0.31657 0.92661 0.89556 0.78261 -0.08059 -0.30516 0.12397 1.17437 0.81411 0.75473 0.51343 0.94703 0.92053 0.76127 0.15853 -0.03332 0.24020 1.17431 0.81391 0.75153 0.53592 0.91223 0.94617 0.78688 0.01939 0.20676 0.20121 1.17430 0.81396 0.74952 0.53442 0.93916 0.91300 0.80063 0.15243 0.09839 0.22067 1.17433 0.81381 0.74183 0.70345 0.89709 0.87106 0.84238 0.08338 0.01411 0.22632 1.17436 0.81398 0.75299 0.53576 0.92527 0.92104 0.78599 0.10809 0.20124 0.23234 1.17414 0.81429 0.72380 0.71700 0.88070 0.93756 0.93872 0.13956 0.24577 0.23514 0.50970 0.16974 0.51414 0.22524 0.50662 0.21637 0.52008 0.22788 0.52070 0.23367 0.52068 0.24541 0.52075 0.24571 0.50973 0.19389 0.52292 0.25891 0.51981 0.23139 0.50976 0.24328 0.51501 0.25629 0.50965 0.24224 0.50175 0.16282 -2.4357 -3.3151 0.6481 4.1645 -116.6417 -131.1188 -139.6391 13.6996 -1.5444 -3.5388 12.4915 -1.9856 -10.5059 13.6996 -1.5444 -3.5388 140.3530 -26.7328 12.6006 48.8570 -51.2958 17.1806 28.8132 -11.7407 15.2490 9.6840 -12300.4589 -1739.6625 -256.8791 474.9337 -184.5167 314.7616 0.3167 -79.7690 33.6504 -2395.7866 -2404.6239 -345.6541 28.5484 -26.4862 57.9299 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 0 297.6510999999998 AuxInfo=1/0/N:22,15,17,11,12,21,19,18,8,10,16,5,6,13,20,7,9,14,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:36ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5s7;s2s7;s6s9;s5;s6;;s3s4s13;s11;;s12s15;s13;s13;s1s16s18;s16s19;s16;s8;s10;s4;s11;s12;s15;s17;s18;s19;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.694087 0.000000 5.354805 4.927143 0.000000 6.476911 2.622402 2.342558 0.000000 9.604621 4.237696 4.302083 3.796208 0.000000 10.529454 3.774393 5.383818 4.277706 1.448994 0.000000 7.753443 2.397743 2.955264 1.414659 2.460333 2.868747 0.000000 8.186684 3.689176 2.917779 2.505897 1.433142 2.495370 1.399697 0.000000 8.872987 1.414524 4.371600 2.413840 2.827556 2.446815 1.444046 2.449679 0.000000 10.167778 2.477899 5.384850 3.710806 2.480272 1.434571 2.474835 2.852628 1.388852 0.000000 10.285270 5.671786 4.957838 5.003224 1.434137 2.481428 3.775977 2.498849 4.261447 3.784757 0.000000 11.923311 4.985117 6.713310 5.709852 2.485317 1.432166 4.300476 3.795886 3.768054 2.508702 2.838681 0.000000 4.106859 4.660267 2.427912 2.451973 5.991578 6.681314 3.820130 4.574476 4.827426 6.157122 6.979020 8.109236 0.000000 5.254437 3.990930 1.271520 1.391484 4.515810 5.310999 2.520321 3.087930 3.754865 4.974461 5.471626 6.722862 1.508536 0.000000 11.679798 6.507621 6.352609 6.240728 2.462887 2.849532 4.923209 3.776083 5.105637 4.283761 1.397486 2.453239 8.324871 6.821364 0.000000 2.804558 6.843056 5.122234 5.183902 8.857573 9.460788 6.595776 7.448268 7.388576 8.769979 9.854681 10.892758 2.878391 4.384638 11.202914 0.000000 12.439943 6.217642 7.119032 6.539154 2.853167 2.459316 5.135302 4.286270 4.906012 3.781673 2.452050 1.398198 8.825927 7.363412 1.430772 11.677292 0.000000 2.777073 6.035360 2.829552 3.709883 6.935330 7.789687 4.987318 5.504132 6.117187 7.404474 7.747347 9.197355 1.417472 2.490048 9.132153 2.480829 9.786656 0.000000 4.622281 4.418127 3.720176 2.933708 6.702119 7.141151 4.324172 5.362472 4.978239 6.361000 7.844201 8.564588 1.419091 2.592139 9.124841 2.475385 9.445575 2.441598 0.000000 1.829957 6.954839 4.225630 4.874030 8.286952 9.072666 6.226957 6.854840 7.239752 8.576652 9.137333 10.493662 2.435637 3.787581 10.518716 1.418292 11.138320 1.401335 2.792551 0.000000 4.103920 5.642887 4.870952 4.335387 8.107265 8.541973 5.730239 6.755424 6.333458 7.718775 9.229634 9.962939 2.453424 3.868708 10.523439 1.419691 10.855169 2.812890 1.410114 2.407980 0.000000 3.131900 8.161971 6.601827 6.668016 10.365985 10.940716 8.082176 8.959382 8.811327 10.198570 11.366576 12.371679 4.390963 5.897004 12.715380 1.512581 13.179724 3.871462 3.862293 2.570278 2.557296 0.000000 7.561173 4.548207 2.215768 2.762059 2.199380 3.489184 2.151201 1.091919 3.438454 3.944432 2.747506 4.681018 4.310145 2.814015 4.139262 7.164155 4.936708 5.004186 5.328692 6.395791 6.661054 8.670909 0.000000 11.028983 2.751874 6.418276 4.578278 3.475808 2.192231 3.471461 3.950555 2.164458 1.097939 4.669211 2.745466 6.980918 5.907874 4.930229 9.455998 4.137140 8.279436 7.017275 9.383526 8.318915 10.834378 5.042327 0.000000 6.622134 2.090261 3.238512 1.023812 4.509602 4.716851 2.051072 3.359223 2.466655 3.854890 5.815311 6.124327 2.571907 2.085224 6.972118 4.934059 7.104111 3.946910 2.537635 4.899713 3.887489 6.346526 3.755579 4.531549 0.000000 9.797107 6.266555 4.576849 5.136508 2.183878 3.470837 4.111791 2.717625 4.896371 4.660401 1.096159 3.934835 6.810476 5.321557 2.169241 9.645603 3.449910 7.402137 7.824327 8.800950 9.164837 11.145140 2.509248 5.621685 6.054910 0.000000 12.670771 5.132899 7.570129 6.312695 3.476605 2.186900 4.944893 4.677924 4.121724 2.740485 3.935495 1.096814 8.756351 7.444157 3.450245 11.458724 2.168452 9.920177 9.068961 11.168334 10.441569 12.907658 5.637482 2.519105 6.576975 5.031650 0.000000 12.281476 7.583532 7.013844 7.162728 3.456218 3.944797 5.897525 4.662121 6.175841 5.379083 2.165902 3.439467 9.125219 7.617910 1.095328 11.995231 2.189950 9.831113 10.007174 11.228663 11.391662 13.505212 4.843052 6.008193 7.947258 2.502861 4.347649 0.000000 13.529577 7.143549 8.205836 7.616291 3.948672 3.453070 6.207351 5.381797 5.884937 4.671445 3.438631 2.166217 9.918184 8.458335 2.190167 12.765512 1.095564 10.881550 10.517186 12.233618 11.926167 14.266047 6.014338 4.844272 8.150233 4.348321 2.500154 2.513577 0.000000 2.918031 6.508404 2.467059 3.998256 6.732666 7.744117 5.091209 5.334070 6.363996 7.554457 7.368775 9.106044 2.164996 2.644408 8.762955 3.474481 9.550592 1.093738 3.426774 2.186298 3.906455 4.755910 4.654060 8.507334 4.466610 6.892801 9.914775 9.369234 10.636124 0.000000 5.717457 3.566897 4.098310 2.676975 6.353612 6.594601 3.926731 5.126512 4.307002 5.672155 7.600626 7.987478 2.199460 2.863356 8.801301 3.449326 8.972202 3.447667 1.096187 3.887655 2.157429 4.714386 5.306330 6.222430 2.001055 7.726321 8.393826 9.745381 10.015608 4.348148 0.000000 4.970083 5.859273 5.840057 5.002237 8.765435 9.055026 6.339964 7.473777 6.739713 8.104669 9.960646 10.450284 3.443204 4.758860 11.207733 2.166910 11.430164 3.908640 2.171389 3.403507 1.095822 2.747830 7.492761 8.585895 4.382560 9.979589 10.835101 12.119397 12.479202 5.002121 2.470545 0.000000 3.026526 8.904309 6.944144 7.258981 10.858685 11.515428 8.657888 9.440838 9.472171 10.848193 11.785007 12.943696 4.902174 6.372718 13.150715 2.172027 13.688729 4.224749 4.512366 2.893001 3.291751 1.105456 9.066520 11.528540 7.032888 11.491271 13.525580 13.893935 14.778856 4.990702 5.388311 3.519172 0.000000 4.230528 8.149363 7.233797 6.974223 10.742036 11.189519 8.375876 9.371256 8.948060 10.332058 11.828124 12.609155 4.892681 6.388933 13.143223 2.167185 13.504172 4.647857 4.061176 3.475473 2.652587 1.102477 9.195389 10.875013 6.507995 11.694352 13.065098 13.984965 14.576765 5.621922 4.712128 2.379597 1.791560 0.000000 3.035645 8.683463 7.019876 7.172200 10.835886 11.430587 8.577893 9.428045 9.321970 10.704196 11.813013 12.859044 4.899301 6.372593 13.165916 2.171622 13.650936 4.227953 4.511600 2.896916 3.292624 1.105507 9.112287 11.344570 6.866065 11.567509 13.403605 13.940343 14.737334 5.000550 5.399936 3.526068 1.771012 1.791750 0.000000 9.598755 0.986928 5.902836 3.608454 4.743548 3.991658 3.255346 4.437433 2.000390 2.569100 6.159890 5.003235 5.598978 4.977410 6.827035 7.636388 6.332358 6.978224 5.239702 7.842212 6.380085 8.892048 5.377731 2.422921 3.040908 6.870617 4.936200 7.920454 7.162436 7.479502 4.316292 6.470727 9.666444 8.791166 9.409338 0.000000 0.7520450 0.0933420 0.0834825 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= 238 238 238 238 238 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 69138 LenC2= 10815 LenP2D= 34181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.70D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1357.88170755991 -1357.77570462678 0.106002933134 -1358.09458387283 -0.318879246054 -1358.19968518038 -0.105101307548 -1358.31218156957 -0.112496389194 -1358.31678136691 -0.004599797336 -1358.31855706450 -0.001775697595 -1358.31875546086 -0.000198396358 -1358.31876686324 -0.000011402376 -1358.31876894730 -0.000002084066 -1358.31878184798 -0.000012900677 -1358.31878209909 -0.000000251113 -1358.31878198410 0.000000114990 -1358.31878221650 -0.000000232399 -1358.31878222854 -0.000000012032 -1358.31878222952 -0.000000000989 -1358.31878222962 -0.000000000094 -1358.31878222965 -0.000000000030 -1358.31878222963 0.000000000022 -1358.31878223 19 1.354280860554e+03 -6.616976500310e+03 2.188671523259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549796862. IVT= 219838 IEndB= 219838 NGot= 2818572288 MDV= 2277262595 LenX= 2277262595 LenY= 2277196618 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.58271206e-01 -1.30427520e+00 2.54973772e-01 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 17 8 8 7 6 6 6 6 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 -0.028706004 0.028000124 -0.012158785 -0.003636063 -0.032759559 -0.010757335 0.029764958 0.053742566 0.004076296 -0.008689854 -0.002322351 -0.000477555 -0.006857615 0.002979132 0.000659379 0.005796567 -0.010577573 -0.003035983 -0.007263538 0.050265207 0.006426660 0.003208775 0.004775631 0.001215015 0.040549793 -0.001626449 0.001465466 -0.012898770 -0.015053914 -0.003108754 0.013341498 0.018512470 0.002435780 0.022831138 0.001656638 -0.000068416 0.034592052 -0.009389252 -0.003794138 -0.020889420 -0.035573323 -0.002248861 -0.014315813 0.022177999 0.003171010 -0.023278890 -0.013984267 0.002823165 0.012271513 -0.022900853 -0.003148266 -0.013331389 0.017431008 -0.006892532 -0.016441412 -0.023403633 0.006849421 0.028425291 -0.014195020 0.007570145 0.009568640 -0.005873627 0.003362206 -0.006203369 -0.003236312 0.000716786 -0.010644251 0.000955561 0.000166814 0.000492268 -0.004150906 -0.000099337 -0.010958356 -0.000603893 -0.005380370 -0.005200689 0.003367739 0.000550397 0.000832285 -0.005963548 -0.000913802 0.002734117 0.005744791 0.000716893 0.006444332 -0.000449573 -0.000163402 0.004679264 0.003338462 0.000258919 0.006540372 -0.002250954 0.002872640 -0.005425451 -0.003484029 0.001178404 -0.006186708 0.003459325 -0.004498001 0.001163395 -0.004485830 0.001680289 -0.006504587 0.005193550 0.000529452 -0.015804080 -0.009315338 0.008020399 0.053742566 0.014183532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1358.36328343427 -1358.36330856691 -0.000025132640 -1358.36330662070 0.000001946211 -1358.36330887684 -0.000002256142 -1358.36330892244 -0.000000045595 -1358.36330893561 -0.000000013173 -1358.36330893689 -0.000000001278 -1358.36330893692 -0.000000000036 -1358.36330893694 -0.000000000014 -1358.36330894 9 1.352609515942e+03 -6.549370534488e+03 2.156305476137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549796862. IVT= 219838 IEndB= 219838 NGot= 2818572288 MDV= 2277262595 LenX= 2277262595 LenY= 2277196618 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 -100.705084 -18.817710 -18.741468 -14.046291 -10.012733 -9.983127 -9.972290 -9.961681 -9.942359 -9.935798 -9.929354 -9.926024 -9.923862 -9.922307 -9.917572 -9.917502 -9.907203 -9.906808 -9.905030 -9.904854 -9.904680 -9.904251 -9.184089 -7.009722 -6.996301 -6.995749 -0.993402 -0.955117 -0.868487 -0.818970 -0.796485 -0.769139 -0.747960 -0.724998 -0.705601 -0.683984 -0.678453 -0.658752 -0.642308 -0.608892 -0.581470 -0.561717 -0.553927 -0.546732 -0.528629 -0.510295 -0.503054 -0.473254 -0.461119 -0.441115 -0.430021 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S 0.74383 1.22402 0.97469 1.01011 1.08858 0.92813 1.79457 1.79123 1.80170 0.22787 0.22817 0.22795 0.81980 0.77702 0.90392 0.80243 0.74004 0.96930 1.13225 0.85953 0.94011 0.90188 1.16062 0.98861 1.31797 0.42048 0.22837 0.53505 1.13251 0.85919 0.97132 0.86815 1.30550 1.04560 1.02708 0.43647 0.23727 0.38710 1.15910 0.83112 0.82067 0.75791 0.96765 1.01489 1.14845 0.14810 0.16515 0.46303 1.17434 0.81381 0.75231 0.46180 0.91945 0.91190 0.78001 -0.18896 -0.27227 0.20629 1.17435 0.81385 0.75479 0.44370 0.92372 0.90454 0.77955 -0.13758 -0.29450 0.19254 1.17431 0.81402 0.75925 0.32072 0.81605 0.94160 0.83862 -0.09240 -0.11632 0.20809 1.17431 0.81393 0.74694 0.59786 0.91966 0.94423 0.76856 0.10857 0.23716 0.23788 1.17440 0.81385 0.76531 0.36010 0.90611 0.79769 0.83683 0.04927 0.01479 0.20848 1.17426 0.81405 0.73886 0.56532 0.90427 0.92472 0.82288 0.15938 0.19246 0.28312 1.17438 0.81400 0.75302 0.55611 0.92933 0.92490 0.75803 0.11019 0.16417 0.24578 1.17437 0.81403 0.75122 0.54853 0.91013 0.93592 0.77078 0.07096 0.19183 0.25687 1.17436 0.81388 0.75236 0.48388 0.89522 0.91546 0.79481 -0.06449 -0.26081 0.21573 1.17450 0.81398 0.78755 0.25099 0.90200 0.84429 0.75018 0.10212 0.07536 0.17099 1.17440 0.81415 0.75340 0.53132 0.92415 0.92232 0.76059 0.02569 0.09297 0.24772 1.17443 0.81397 0.76083 0.36328 0.91661 0.89357 0.76031 -0.08293 -0.31597 0.17933 1.17441 0.81415 0.75423 0.53082 0.93920 0.90798 0.75677 0.15238 -0.02986 0.24365 1.17436 0.81394 0.75242 0.55690 0.90278 0.96134 0.75587 0.00143 0.20627 0.20578 1.17437 0.81402 0.74986 0.55718 0.92788 0.91691 0.77190 0.12640 0.07339 0.23835 1.17449 0.81381 0.74032 0.74679 0.87204 0.83005 0.83316 0.05532 -0.02805 0.25166 1.17440 0.81402 0.75247 0.54713 0.91304 0.92623 0.77144 0.09248 0.18578 0.24582 1.17418 0.81432 0.72302 0.72484 0.86674 0.93536 0.93426 0.13884 0.24880 0.23460 0.50407 0.17725 0.51258 0.25871 0.48731 0.14947 0.51570 0.23443 0.51664 0.24627 0.51604 0.25525 0.51617 0.25664 0.50432 0.19613 0.51686 0.26421 0.51535 0.24671 0.50495 0.24505 0.51160 0.26524 0.50500 0.24573 0.47886 0.14666 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 36 Cl O O N C C C C 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 -0.053358 -0.484872 -0.270190 -0.476073 0.441329 0.445035 0.336056 -0.549100 0.073172 -0.579341 -0.429918 -0.424643 0.279613 0.128032 -0.246707 0.536562 -0.243726 -0.331106 -0.350247 -0.289573 -0.422809 -0.794966 0.318687 0.228703 0.363224 0.249865 0.237093 0.228711 0.227197 0.299547 0.218930 0.237944 0.250000 0.223166 0.249277 0.374486 0.00000 3.03001274e-01 -2.37708758e+00 9.90897804e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7702 -6.0420 0.2519 6.0960 -115.5239 -119.5860 -141.1492 7.3404 1.8556 -2.1775 9.8958 5.8337 -15.7295 7.3404 1.8556 -2.1775 175.6333 -110.6234 -34.9692 102.5903 -90.4670 -19.6671 37.2613 -17.7568 -7.1805 -11.8148 -13070.2190 -1522.5673 -211.5538 596.3528 205.7491 184.7170 -31.2986 173.7167 5.9481 -2493.8780 -2566.5976 -348.7419 -46.7150 75.4921 50.1268 0 -1358.3633089 5.857E-9 3.6E-5 7.3572898,4.3372158,-11.6945056,5.4573965,1.3795924,-1.6189464 C01 [X(C18H14Cl1N1O2)] 0.3030013 -2.3770876 0.0990898 @ 0.000039956 -0.000040624 -0.000013220 0.000073847 0.000145816 0.000004480 -0.000068996 -0.000033639 0.000001936 -0.000014547 -0.000091836 -0.000006570 0.000012081 0.000041536 -0.000009198 0.000013671 -0.000036346 -0.000006494 0.000053348 0.000049466 0.000021123 0.000007097 0.000004086 -0.000012394 -0.000069717 -0.000181427 0.000019573 -0.000029506 0.000011680 0.000022028 -0.000025468 -0.000032099 -0.000002290 -0.000011529 0.000015404 -0.000000952 -0.000043739 0.000011749 -0.000012276 0.000037110 0.000090234 0.000033083 0.000035802 -0.000015743 -0.000000567 0.000030501 -0.000011627 -0.000004403 -0.000015095 0.000017766 -0.000003853 0.000059019 -0.000039417 -0.000021284 -0.000028217 -0.000019448 0.000006698 -0.000081966 0.000080598 0.000009060 0.000018507 0.000014777 0.000017437 -0.000018555 -0.000003466 -0.000011233 0.000013025 -0.000008404 -0.000003076 0.000005000 -0.000000358 -0.000000963 0.000016608 0.000053727 -0.000039269 0.000002811 -0.000003910 -0.000002609 0.000000642 -0.000004034 0.000003294 -0.000001795 -0.000004455 -0.000005698 0.000001244 -0.000007549 0.000001908 -0.000003704 0.000007724 -0.000000767 -0.000016481 -0.000002792 0.000006237 -0.000007049 0.000000963 0.000002009 0.000004353 0.000008255 0.000009006 0.000002013 0.000009235 -0.000000959 0.000004044 -0.000000541 0.000007951 0.000005684 -0.000025298 -0.000007748 297.6510999999998 AuxInfo=1/0/N:22,15,17,11,12,21,19,18,8,10,16,5,6,13,20,7,9,14,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:36ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5s7;s2s7;s6s9;s5;s6;;s3s4s13;s11;;s12s15;s13;s13;s1s16s18;s16s19;s16;s8;s10;s4;s11;s12;s15;s17;s18;s19;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000110588 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H14ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.6510999999998 0 1 AuxInfo=1/0/N:22,15,17,11,12,21,19,18,8,10,16,5,6,13,20,7,9,14,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:36ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5s7;s2s7;s6s9;s5;s6;;s3s4s13;s11;;s12s15;s13;s13;s1s16s18;s16s19;s16;s8;s10;s4;s11;s12;s15;s17;s18;s19;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6295.inp" -scrdir="/scratch/" chk=000110588-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000110588 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 35 16 16 14 12 12 12 12 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 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 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 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| 0.000192 0.000045 0.027248 0.008880 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.358762e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1682.0922804497 256 596 256 81 81 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 36 36 36 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 0 297.6510999999998 AuxInfo=1/0/N:22,15,17,11,12,21,19,18,8,10,16,5,6,13,20,7,9,14,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:36ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5s7;s2s7;s6s9;s5;s6;;s3s4s13;s11;;s12s15;s13;s13;s1s16s18;s16s19;s16;s8;s10;s4;s11;s12;s15;s17;s18;s19;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.694087 0.000000 5.354805 4.927143 0.000000 6.476912 2.622403 2.342557 0.000000 9.604621 4.237696 4.302083 3.796208 0.000000 10.529453 3.774393 5.383818 4.277705 1.448993 0.000000 7.753443 2.397743 2.955264 1.414658 2.460333 2.868747 0.000000 8.186684 3.689176 2.917780 2.505897 1.433142 2.495369 1.399697 0.000000 8.872987 1.414524 4.371601 2.413840 2.827556 2.446815 1.444046 2.449679 0.000000 10.167778 2.477899 5.384849 3.710805 2.480272 1.434571 2.474835 2.852627 1.388852 0.000000 10.285270 5.671786 4.957839 5.003223 1.434137 2.481427 3.775977 2.498849 4.261447 3.784756 0.000000 11.923310 4.985117 6.713310 5.709851 2.485317 1.432166 4.300476 3.795885 3.768053 2.508701 2.838681 0.000000 4.106859 4.660267 2.427912 2.451974 5.991578 6.681313 3.820130 4.574476 4.827426 6.157122 6.979020 8.109236 0.000000 5.254438 3.990930 1.271520 1.391483 4.515810 5.310999 2.520320 3.087930 3.754865 4.974460 5.471626 6.722861 1.508537 0.000000 11.679797 6.507621 6.352609 6.240727 2.462887 2.849532 4.923208 3.776082 5.105636 4.283761 1.397485 2.453239 8.324870 6.821363 0.000000 2.804558 6.843056 5.122234 5.183902 8.857573 9.460788 6.595776 7.448269 7.388576 8.769979 9.854682 10.892758 2.878391 4.384639 11.202914 0.000000 12.439943 6.217642 7.119032 6.539154 2.853167 2.459316 5.135301 4.286270 4.906012 3.781673 2.452050 1.398198 8.825927 7.363411 1.430772 11.677292 0.000000 2.777073 6.035360 2.829552 3.709884 6.935331 7.789687 4.987318 5.504133 6.117188 7.404474 7.747347 9.197355 1.417472 2.490049 9.132153 2.480830 9.786656 0.000000 4.622281 4.418128 3.720175 2.933708 6.702120 7.141152 4.324172 5.362473 4.978240 6.361000 7.844201 8.564588 1.419091 2.592139 9.124841 2.475385 9.445575 2.441598 0.000000 1.829957 6.954839 4.225630 4.874031 8.286952 9.072666 6.226957 6.854841 7.239753 8.576652 9.137334 10.493662 2.435637 3.787582 10.518716 1.418292 11.138321 1.401335 2.792551 0.000000 4.103920 5.642887 4.870951 4.335388 8.107266 8.541973 5.730239 6.755425 6.333459 7.718775 9.229635 9.962939 2.453425 3.868709 10.523439 1.419690 10.855169 2.812890 1.410114 2.407979 0.000000 3.131899 8.161970 6.601826 6.668016 10.365985 10.940715 8.082176 8.959382 8.811327 10.198569 11.366577 12.371679 4.390962 5.897004 12.715379 1.512580 13.179723 3.871461 3.862293 2.570277 2.557295 0.000000 7.561173 4.548208 2.215768 2.762058 2.199379 3.489183 2.151201 1.091919 3.438454 3.944431 2.747506 4.681017 4.310145 2.814015 4.139262 7.164155 4.936708 5.004186 5.328693 6.395792 6.661054 8.670910 0.000000 11.028983 2.751875 6.418276 4.578278 3.475808 2.192231 3.471461 3.950555 2.164458 1.097940 4.669211 2.745465 6.980918 5.907874 4.930229 9.455998 4.137140 8.279437 7.017275 9.383526 8.318916 10.834379 5.042327 0.000000 6.622134 2.090261 3.238511 1.023813 4.509602 4.716851 2.051071 3.359223 2.466655 3.854890 5.815311 6.124326 2.571908 2.085224 6.972118 4.934060 7.104110 3.946910 2.537635 4.899713 3.887490 6.346526 3.755579 4.531549 0.000000 9.797107 6.266555 4.576850 5.136507 2.183878 3.470837 4.111791 2.717625 4.896371 4.660401 1.096159 3.934835 6.810476 5.321557 2.169240 9.645604 3.449909 7.402138 7.824328 8.800951 9.164838 11.145140 2.509248 5.621684 6.054910 0.000000 12.670771 5.132899 7.570129 6.312694 3.476604 2.186900 4.944893 4.677924 4.121723 2.740485 3.935495 1.096814 8.756351 7.444157 3.450245 11.458724 2.168452 9.920177 9.068961 11.168334 10.441570 12.907657 5.637482 2.519105 6.576975 5.031649 0.000000 12.281475 7.583531 7.013844 7.162727 3.456218 3.944797 5.897525 4.662120 6.175840 5.379082 2.165901 3.439467 9.125219 7.617909 1.095328 11.995231 2.189950 9.831113 10.007174 11.228663 11.391662 13.505211 4.843051 6.008193 7.947257 2.502861 4.347649 0.000000 13.529578 7.143549 8.205837 7.616291 3.948672 3.453071 6.207352 5.381797 5.884937 4.671445 3.438630 2.166218 9.918184 8.458335 2.190168 12.765513 1.095564 10.881551 10.517187 12.233619 11.926167 14.266047 6.014338 4.844271 8.150233 4.348321 2.500154 2.513577 0.000000 2.918031 6.508405 2.467059 3.998256 6.732666 7.744117 5.091210 5.334071 6.363997 7.554457 7.368775 9.106044 2.164996 2.644409 8.762955 3.474482 9.550593 1.093738 3.426774 2.186299 3.906455 4.755910 4.654061 8.507335 4.466610 6.892802 9.914775 9.369234 10.636125 0.000000 5.717457 3.566896 4.098310 2.676975 6.353611 6.594601 3.926731 5.126512 4.307002 5.672154 7.600626 7.987477 2.199461 2.863356 8.801301 3.449326 8.972202 3.447668 1.096188 3.887656 2.157430 4.714386 5.306330 6.222430 2.001055 7.726321 8.393826 9.745380 10.015608 4.348149 0.000000 4.970082 5.859273 5.840056 5.002238 8.765436 9.055026 6.339965 7.473777 6.739714 8.104669 9.960647 10.450284 3.443204 4.758860 11.207733 2.166910 11.430164 3.908640 2.171389 3.403507 1.095822 2.747830 7.492761 8.585895 4.382561 9.979589 10.835101 12.119397 12.479203 5.002121 2.470546 0.000000 3.026526 8.904309 6.944144 7.258981 10.858685 11.515428 8.657888 9.440839 9.472172 10.848192 11.785007 12.943695 4.902174 6.372719 13.150714 2.172026 13.688729 4.224749 4.512366 2.893001 3.291750 1.105456 9.066520 11.528540 7.032888 11.491271 13.525580 13.893935 14.778857 4.990701 5.388311 3.519172 0.000000 4.230528 8.149363 7.233797 6.974224 10.742036 11.189519 8.375876 9.371257 8.948060 10.332057 11.828124 12.609155 4.892681 6.388934 13.143223 2.167185 13.504172 4.647857 4.061175 3.475473 2.652587 1.102477 9.195389 10.875013 6.507995 11.694352 13.065098 13.984965 14.576765 5.621923 4.712128 2.379597 1.791560 0.000000 3.035644 8.683463 7.019876 7.172200 10.835885 11.430587 8.577892 9.428045 9.321970 10.704195 11.813013 12.859044 4.899301 6.372593 13.165916 2.171622 13.650935 4.227953 4.511599 2.896915 3.292624 1.105507 9.112287 11.344570 6.866065 11.567510 13.403604 13.940342 14.737334 5.000550 5.399936 3.526068 1.771012 1.791750 0.000000 9.598755 0.986928 5.902836 3.608454 4.743548 3.991657 3.255345 4.437432 2.000390 2.569099 6.159889 5.003234 5.598977 4.977409 6.827034 7.636388 6.332358 6.978224 5.239702 7.842212 6.380086 8.892048 5.377730 2.422921 3.040908 6.870616 4.936199 7.920453 7.162435 7.479502 4.316292 6.470728 9.666444 8.791166 9.409338 0.000000 C18H14ClNO2 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 0 297.6510999999998 AuxInfo=1/0/N:22,15,17,11,12,21,19,18,8,10,16,5,6,13,20,7,9,14,1,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1/rA:36ClOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4;s5s7;s2s7;s6s9;s5;s6;;s3s4s13;s11;;s12s15;s13;s13;s1s16s18;s16s19;s16;s8;s10;s4;s11;s12;s15;s17;s18;s19;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7520451 0.0933420 0.0834825 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= 13530 NPrTT= 69138 LenC2= 10815 LenP2D= 34181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.70D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1357.97679263680 -1357.87430431013 0.102488326666 -1358.18609982716 -0.311795517023 -1358.26456384740 -0.078464020244 -1358.35560436333 -0.091040515927 -1358.36188064493 -0.006276281600 -1358.36307646220 -0.001195817271 -1358.36325214525 -0.000175683050 -1358.36326613629 -0.000013991038 -1358.36329215459 -0.000026018306 -1358.36329169131 0.000000463284 -1358.36329252391 -0.000000832598 -1358.36329263195 -0.000000108045 -1358.36329268849 -0.000000056539 -1358.36329269264 -0.000000004150 -1358.36329269279 -0.000000000148 -1358.36329269280 -0.000000000008 -1358.36329269283 -0.000000000038 -1358.36329269 18 1.352609531299e+03 -6.549370551492e+03 2.156305447051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549797282. IVT= 220258 IEndB= 220258 NGot= 2818572288 MDV= 2277262175 LenX= 2277262175 LenY= 2277196198 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= 32896 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587951. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 1.08D+03 1.50D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 2.27D+02 3.18D+00. 108 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 9.62D-01 1.06D-01. 108 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 5.60D-04 2.60D-03. 91 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 9.67D-08 3.17D-05. 20 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 9.70D-12 2.81D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 2.53D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 545 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 431.053 -20.527 232.908 2.306 -0.607 90.107 723.412 -44.119 532.936 7.595 -4.011 138.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2594S Wed Aug 9 21:25:26 2017 -100.70509 -18.81771 -18.74146 -14.04629 -10.01273 -9.98313 -9.97229 -9.96168 -9.94236 -9.93580 -9.92935 -9.92602 -9.92386 -9.92231 -9.91757 -9.91750 -9.90720 -9.90681 -9.90503 -9.90486 -9.90468 -9.90425 -9.18410 -7.00973 -6.99631 -6.99576 -0.99340 -0.95512 -0.86849 -0.81897 -0.79648 -0.76914 -0.74796 -0.72500 -0.70560 -0.68398 -0.67845 -0.65875 -0.64231 -0.60889 -0.58147 -0.56172 -0.55393 -0.54673 -0.52863 -0.51030 -0.50305 -0.47326 -0.46112 -0.44111 -0.43002 -0.42216 -0.41125 -0.40346 -0.40038 -0.39568 -0.39180 -0.38943 -0.38416 -0.37461 -0.36855 -0.36168 -0.35487 -0.35039 -0.34078 -0.33622 -0.33399 -0.33252 -0.32070 -0.30718 -0.29886 -0.29792 -0.28799 -0.27059 -0.26234 -0.24883 -0.23812 -0.22841 -0.21109 -0.19930 -0.18966 -0.08762 -0.06491 -0.05537 -0.03672 -0.01822 -0.01312 0.00594 0.00813 0.05883 0.06666 0.08501 0.09309 0.09645 0.10794 0.10935 0.12090 0.13059 0.13188 0.13226 0.13903 0.14208 0.15251 0.15955 0.16638 0.16931 0.17024 0.18376 0.20070 0.20703 0.21505 0.21829 0.21989 0.22751 0.23253 0.23807 0.24103 0.24152 0.25095 0.25364 0.26495 0.26660 0.27530 0.28438 0.29247 0.29831 0.30878 0.31474 0.32059 0.32264 0.32894 0.33217 0.34225 0.34580 0.34773 0.35511 0.35875 0.36473 0.36546 0.36719 0.37098 0.37688 0.38182 0.38372 0.39164 0.39935 0.40131 0.40600 0.41095 0.41143 0.41482 0.42168 0.42718 0.42917 0.43250 0.43972 0.44710 0.46366 0.47987 0.48310 0.48895 0.50701 0.51635 0.52593 0.53323 0.53416 0.54371 0.54745 0.56673 0.58538 0.58880 0.59879 0.61484 0.61730 0.62601 0.64242 0.66319 0.66738 0.68930 0.69258 0.69693 0.70327 0.71724 0.71897 0.74992 0.76933 0.77916 0.78424 0.80457 0.82089 0.83553 0.84710 0.86232 0.87541 0.89749 0.91027 0.91683 0.94155 0.95107 0.95312 0.97332 0.98003 0.99052 0.99664 1.01642 1.02098 1.04723 1.05673 1.06659 1.08429 1.10899 1.13291 1.13970 1.14635 1.15435 1.16763 1.19196 1.21480 1.23230 1.28274 1.28957 1.31297 1.32059 1.36352 1.40602 1.43149 1.45352 1.47783 1.72094 1.72888 5.87676 5.91311 5.92860 8.83013 22.24283 22.30455 22.46253 22.49136 22.55011 22.55918 22.57296 22.58953 22.60831 22.63200 22.66126 22.67579 22.69346 22.69993 22.74032 22.75999 22.77547 22.79379 31.51039 41.49923 41.56192 217.73445 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 36 Cl O O N C C C C 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 -0.053362 -0.484852 -0.270247 -0.476101 0.441287 0.445059 0.336213 -0.549263 0.073163 -0.579332 -0.429910 -0.424650 0.279682 0.128107 -0.246717 0.536531 -0.243725 -0.331132 -0.350217 -0.289611 -0.422813 -0.794967 0.318669 0.228709 0.363228 0.249870 0.237089 0.228713 0.227196 0.299555 0.218921 0.237951 0.250012 0.223176 0.249284 0.374485 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 22 Cl O O N C C C C C C C C C C C C C C C C C C -0.053362 -0.110367 -0.270247 -0.112873 0.441287 0.445059 0.336213 -0.230595 0.073163 -0.350622 -0.180041 -0.187560 0.279682 0.128107 -0.018004 0.536531 -0.016529 -0.031577 -0.131296 -0.289611 -0.184861 -0.072496 0.00000 3.92865686e-01 2.36509219e+00 -6.36725315e-02 4.31053338e+02 -2.05272104e+01 2.32908491e+02 2.30587037e+00 -6.07067204e-01 9.01073830e+01 -7.8718 -5.8839 -3.2582 -0.0015 -0.0012 -0.0009 15.1289 24.8016 47.7224 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0781 24.7967 47.7105 73.7756 101.2013 121.4420 127.0133 137.0720 158.0683 164.5001 176.5225 243.4011 270.7797 288.4400 295.4874 302.3933 330.5592 349.9142 353.6534 418.6790 423.4585 431.9952 440.2362 448.4293 479.4024 497.9702 538.6923 553.4773 560.6646 612.3170 623.0310 670.0400 685.0449 693.2205 701.2100 720.0020 746.4656 750.8455 755.7125 777.7847 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