Gaussian 09 GINC-KIMIK2034 CBGUSER 000239308 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 255.05849999999987 0 1 AuxInfo=1/0/N:9,8,10,11,6,14,16,13,5,12,17,15,7,2,1,4,3/E:(3,4)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2/rA:35ClClNN2CCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4s5;s5;s6;s3;s3;s4;s12;s12;s1s13;s14;s2s15s16;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18357.inp" -scrdir="/scratch/" chk=000239308.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 5 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 15 17 7 10 11 7 12 6 7 8 18 9 19 20 21 22 23 24 25 26 27 28 29 30 31 32 13 14 15 33 16 34 17 17 35 1.7195 1.7144 1.4303 1.4883 1.4858 1.2988 1.407 1.5422 1.5407 1.5302 1.1237 1.5252 1.1109 1.1073 1.0948 1.0955 1.1006 1.096 1.0953 1.0977 1.1034 1.1069 1.1013 1.1028 1.102 1.1047 1.4125 1.4155 1.3924 1.0888 1.3914 1.0893 1.3985 1.4005 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 7 6 6 6 7 7 8 5 5 5 9 9 19 3 3 4 5 5 5 21 21 22 6 6 6 24 24 25 3 3 3 27 27 28 3 3 3 30 30 31 4 4 13 12 12 15 12 12 16 1 1 13 14 14 17 2 2 15 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 11 11 12 7 8 18 8 18 18 9 19 20 19 20 20 4 5 5 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 14 14 15 33 33 16 34 34 13 17 17 17 35 35 15 16 16 117.3726 118.3949 111.8863 131.3416 110.6146 111.5117 107.7256 109.0402 109.2956 108.6014 112.0155 109.764 109.1719 110.0224 109.9461 105.7242 128.1551 115.408 116.1374 111.8835 111.3657 111.1406 107.7653 107.1506 107.3037 111.0553 112.014 111.4475 107.528 107.2852 107.2721 109.2341 110.2196 113.225 106.896 108.5099 108.5474 109.7793 113.977 109.5984 108.037 106.3511 108.808 119.9347 119.6464 119.9819 118.8964 120.3458 120.7397 120.1415 119.4307 120.4139 119.2125 119.6752 121.1108 119.7823 120.4457 119.772 120.2445 119.6713 120.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 7 7 7 11 11 11 7 7 7 10 10 10 12 12 7 7 7 7 7 8 8 8 18 18 18 6 6 8 8 18 18 6 6 6 7 7 7 18 18 18 5 5 5 19 19 19 20 20 20 4 4 14 14 4 4 13 13 12 12 33 33 12 12 34 34 1 1 13 13 14 14 35 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 7 7 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 5 4 5 27 28 29 27 28 29 30 31 32 30 31 32 3 5 13 14 9 19 20 9 19 20 9 19 20 3 4 3 4 3 4 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 15 33 15 33 16 34 16 34 1 17 1 17 17 35 17 35 2 16 2 16 2 15 2 15 146.0411 -40.5459 6.8358 -179.7512 164.3061 47.142 -74.6557 -53.9654 -171.1295 67.0727 -175.7683 62.8957 -59.3057 42.9333 -78.4027 159.3958 -8.1571 178.4706 -88.271 99.3145 68.8462 -53.6823 -169.1376 -169.626 67.8455 -47.6099 -50.5521 -173.0806 71.464 -118.6502 55.5832 118.3749 -67.3917 -0.2031 174.0303 -179.6905 59.6316 -59.9528 -57.2536 -177.9315 62.4841 61.758 -58.9199 -178.5044 -177.2989 62.453 -57.7405 -54.9174 -175.1655 64.641 61.1287 -59.1194 -179.3129 -172.2584 6.2039 0.1305 178.5927 172.2503 -6.3973 -0.1606 -178.8082 -179.9037 -0.3506 1.6403 -178.8066 0.4035 -179.552 179.0377 -0.9177 0.0145 -179.85 -179.5366 0.599 179.5152 -0.6196 -0.529 179.3362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 52412 LenC2= 9476 LenP2D= 30134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.29D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00269 0.00323 0.00399 0.00411 0.00472 0.00724 0.01153 0.01927 0.02025 0.02048 0.02066 0.02091 0.02107 0.02127 0.02145 0.02153 0.02175 0.03458 0.03729 0.04355 0.04799 0.04963 0.05422 0.05515 0.05523 0.05615 0.05705 0.06437 0.06873 0.07100 0.07388 0.07410 0.08435 0.12281 0.15135 0.15327 0.15892 0.15968 0.15999 0.16003 0.16005 0.16016 0.16035 0.16049 0.16074 0.16108 0.16156 0.16257 0.16397 0.16601 0.17942 0.19394 0.21803 0.22422 0.23520 0.24049 0.24506 0.24690 0.24988 0.25138 0.25456 0.26701 0.28795 0.29233 0.29964 0.30351 0.31365 0.32434 0.32723 0.32902 0.33098 0.33289 0.33333 0.33427 0.33480 0.33561 0.33646 0.33739 0.33935 0.34063 0.34164 0.34206 0.34266 0.34350 0.34655 0.34902 0.34992 0.35980 0.40876 0.41578 0.43048 0.44569 0.45660 0.46381 0.48036 0.49093 0.57585 0.75584 RFO step: Lambda=-1.85484726D-07. 1 2 3 0.00141573 0.00000130 0.00000000 0.00000137 0.00000104 0.00000104 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 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 3.44101 3.42953 2.64293 2.79094 2.78814 2.49218 2.64500 2.93498 2.91264 2.93423 2.09128 2.91530 2.08748 2.09511 2.09129 2.08882 2.08726 2.08870 2.09235 2.08842 2.09580 2.07860 2.08872 2.08896 2.09285 2.08003 2.70363 2.69773 2.65661 2.06772 2.65771 2.06707 2.66456 2.66980 2.06780 2.15128 2.12876 2.00014 2.26204 1.93765 1.93246 1.87024 1.90797 1.90847 1.90644 1.98061 1.88664 1.88151 1.91537 1.91586 1.88094 2.19765 2.05363 2.03138 1.96054 1.92856 1.91402 1.88405 1.88205 1.89277 1.93635 1.94560 1.93178 1.87968 1.87874 1.88929 1.95765 1.94500 1.89823 1.90034 1.88593 1.87391 1.89883 1.96565 1.92523 1.89779 1.89143 1.88342 2.13517 2.08337 2.05821 2.10226 2.09528 2.08531 2.11118 2.06984 2.10212 2.05973 2.11064 2.11281 2.10347 2.10155 2.07812 2.12672 2.07826 2.07818 2.92656 -0.25108 -0.30270 2.80283 1.66588 -0.46989 -2.53232 -1.39392 2.75349 0.69106 -2.46042 1.71748 -0.38791 0.60056 -1.50473 2.67306 -0.40447 2.77277 -0.77093 2.49495 1.13751 -0.99120 -3.02001 -3.02301 1.13147 -0.89734 -0.94545 -3.07416 1.18022 -2.37196 0.73703 1.77429 -1.39989 -0.31205 2.79695 3.10605 1.00097 -1.08462 -1.03710 3.14100 1.05541 1.05048 -1.05459 -3.14018 3.11957 1.02476 -1.07912 -1.05097 3.13740 1.03351 1.01316 -1.08165 3.09765 -3.03005 0.08334 -0.01104 3.10235 3.04631 -0.08540 0.02355 -3.10816 3.13666 -0.00819 0.02311 -3.12175 -0.01699 3.13364 3.11454 -0.01801 0.00311 -3.12976 -3.13512 0.01519 -3.13576 -0.00264 -0.00308 3.13004 -0.00004 -0.00004 -0.00006 -0.00001 0.00000 -0.00007 -0.00013 0.00004 -0.00005 -0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00001 -0.00001 -0.00007 0.00007 0.00011 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00007 -0.00006 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00010 0.00000 0.00005 0.00012 -0.00004 -0.00017 -0.00002 -0.00006 0.00000 -0.00002 0.00006 0.00002 -0.00003 -0.00005 -0.00002 -0.00003 -0.00004 -0.00001 -0.00005 -0.00004 -0.00002 -0.00003 -0.00009 -0.00005 0.00008 0.00004 -0.00001 -0.00006 -0.00001 -0.00001 -0.00002 -0.00004 -0.00006 0.00000 0.00030 -0.00024 -0.00002 0.00042 -0.00004 -0.00010 0.00001 0.00002 0.00019 -0.00008 0.00007 0.00001 0.00007 -0.00001 -0.00011 -0.00003 -0.00005 0.00016 -0.00012 -0.00007 -0.00002 -0.00009 0.00010 0.00001 0.00008 -0.00001 0.00000 -0.00004 0.00002 0.00004 -0.00001 -0.00019 -0.00003 0.00011 -0.00001 0.00004 0.00009 -0.00014 0.00011 -0.00018 0.00006 0.00015 0.00002 -0.00005 0.00011 -0.00004 0.00003 -0.00002 -0.00002 -0.00001 0.00009 -0.00008 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00047 0.00088 0.00046 0.00237 0.00254 0.00238 0.00152 0.00169 0.00152 -0.00217 -0.00222 -0.00219 -0.00131 -0.00135 -0.00132 -0.00091 -0.00049 0.00062 0.00048 0.00050 0.00045 0.00045 0.00042 0.00038 0.00038 0.00028 0.00024 0.00024 0.00111 0.00072 0.00125 0.00086 0.00121 0.00083 0.00074 0.00068 0.00064 0.00063 0.00057 0.00054 0.00083 0.00077 0.00074 -0.00028 -0.00030 -0.00026 -0.00022 -0.00024 -0.00021 -0.00033 -0.00035 -0.00032 -0.00009 -0.00029 0.00005 -0.00015 0.00004 0.00002 -0.00009 -0.00011 -0.00002 0.00002 0.00018 0.00022 0.00006 0.00001 0.00008 0.00003 0.00000 -0.00002 -0.00003 -0.00006 -0.00001 0.00002 0.00004 0.00006 -0.00014 -0.00014 -0.00017 -0.00005 0.00000 -0.00011 -0.00029 0.00008 -0.00007 -0.00001 0.00006 -0.00009 0.00002 0.00002 0.00003 -0.00005 0.00000 0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00004 0.00013 0.00000 0.00003 -0.00001 0.00002 0.00002 -0.00004 0.00005 -0.00003 -0.00013 -0.00023 0.00035 0.00046 -0.00008 0.00008 -0.00013 -0.00003 0.00012 0.00005 0.00006 -0.00001 -0.00021 0.00003 0.00012 0.00001 -0.00010 0.00013 -0.00002 -0.00015 0.00007 0.00004 0.00000 0.00002 0.00003 -0.00004 0.00003 0.00004 0.00000 -0.00003 0.00000 0.00019 -0.00007 -0.00003 -0.00001 0.00006 -0.00017 0.00009 0.00003 -0.00001 0.00002 -0.00007 -0.00007 0.00012 -0.00013 -0.00006 -0.00003 -0.00006 0.00009 0.00009 -0.00009 0.00000 -0.00004 0.00000 0.00004 -0.00007 -0.00004 0.00011 0.00000 -0.00003 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-0.00023 0.00031 0.00023 0.00003 -0.00003 0.00054 0.00047 -0.00015 -0.00007 -0.00007 0.00001 -0.00002 0.00014 0.00004 0.00020 0.00004 -0.00011 -0.00003 -0.00019 3.44095 3.42949 2.64276 2.79094 2.78826 2.49203 2.64455 2.93504 2.91251 2.93422 2.09133 2.91526 2.08752 2.09510 2.09127 2.08875 2.08723 2.08867 2.09233 2.08840 2.09578 2.07861 2.08869 2.08885 2.09280 2.08015 2.70380 2.69772 2.65658 2.06770 2.65772 2.06707 2.66447 2.66979 2.06777 2.15146 2.12831 2.00048 2.26292 1.93753 1.93244 1.87012 1.90796 1.90878 1.90641 1.98074 1.88663 1.88137 1.91540 1.91587 1.88093 2.19750 2.05392 2.03124 1.96031 1.92861 1.91397 1.88415 1.88207 1.89288 1.93629 1.94564 1.93178 1.87970 1.87875 1.88928 1.95765 1.94491 1.89831 1.90033 1.88603 1.87383 1.89877 1.96579 1.92503 1.89787 1.89150 1.88337 2.13524 2.08335 2.05811 2.10226 2.09520 2.08538 2.11125 2.06985 2.10204 2.05968 2.11065 2.11284 2.10343 2.10151 2.07821 2.12672 2.07823 2.07820 2.92703 -0.25077 -0.30142 2.80396 1.66661 -0.46908 -2.53141 -1.39392 2.75358 0.69125 -2.46380 1.71395 -0.39134 0.59792 -1.50752 2.67037 -0.40562 2.77177 -0.77033 2.49605 1.13796 -0.99086 -3.01956 -3.02268 1.13169 -0.89702 -0.94523 -3.07405 1.18043 -2.37120 0.73765 1.77518 -1.39915 -0.31131 2.79754 3.10607 1.00099 -1.08475 -1.03727 3.14084 1.05511 1.05068 -1.05440 -3.14013 3.11914 1.02432 -1.07957 -1.05131 3.13706 1.03316 1.01283 -1.08199 3.09730 -3.02979 0.08310 -0.01126 3.10162 3.04617 -0.08563 0.02386 -3.10793 3.13669 -0.00823 0.02364 -3.12127 -0.01714 3.13357 3.11447 -0.01801 0.00309 -3.12962 -3.13508 0.01539 -3.13571 -0.00275 -0.00311 3.12985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000023 0.004725 0.001416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.275561e-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 1 2 3 3 3 4 4 5 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 15 17 7 10 11 7 12 6 7 8 18 9 19 20 21 22 23 24 25 26 27 28 29 30 31 32 13 14 15 33 16 34 17 17 35 1.8209 1.8148 1.3986 1.4769 1.4754 1.3188 1.3997 1.5531 1.5413 1.5527 1.1067 1.5427 1.1046 1.1087 1.1067 1.1054 1.1045 1.1053 1.1072 1.1051 1.1091 1.0999 1.1053 1.1054 1.1075 1.1007 1.4307 1.4276 1.4058 1.0942 1.4064 1.0938 1.41 1.4128 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 10 7 6 6 6 7 7 8 5 5 5 9 9 19 3 3 4 5 5 5 21 21 22 6 6 6 24 24 25 3 3 3 27 27 28 3 3 3 30 30 31 4 4 13 12 12 15 12 12 16 1 1 13 14 14 17 2 2 15 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 11 11 12 7 8 18 8 18 18 9 19 20 19 20 20 4 5 5 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 14 14 15 33 33 16 34 34 13 17 17 17 35 35 15 16 16 123.2593 121.9692 114.5997 129.6055 111.0192 110.7218 107.1569 109.3187 109.347 109.231 113.4806 108.0963 107.8029 109.7428 109.7704 107.7702 125.9163 117.6643 116.3896 112.3306 110.4984 109.6653 107.9482 107.8333 108.4476 110.9444 111.4748 110.6827 107.6977 107.6437 108.2484 112.1653 111.4403 108.7606 108.8814 108.0559 107.3669 108.795 112.6233 110.3075 108.7355 108.3708 107.9119 122.3363 119.368 117.9267 120.4504 120.0505 119.4795 120.9614 118.5934 120.4427 118.0136 120.9309 121.0552 120.5202 120.4102 119.0677 121.852 119.0754 119.0707 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 7 7 7 11 11 11 7 7 7 10 10 10 12 12 7 7 7 7 7 8 8 8 18 18 18 6 6 8 8 18 18 6 6 6 7 7 7 18 18 18 5 5 5 19 19 19 20 20 20 4 4 14 14 4 4 13 13 12 12 33 33 12 12 34 34 1 1 13 13 14 14 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 7 7 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 5 4 5 27 28 29 27 28 29 30 31 32 30 31 32 3 5 13 14 9 19 20 9 19 20 9 19 20 3 4 3 4 3 4 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 15 33 15 33 16 34 16 34 1 17 1 17 17 35 17 35 2 16 2 16 2 15 2 167.6798 -14.3859 -17.3437 160.5906 95.4478 -26.923 -145.0912 -79.866 157.7633 39.595 -140.9714 98.4045 -22.2256 34.4095 -86.2146 153.1553 -23.1745 158.8679 -44.1711 142.9503 65.1745 -56.7915 -173.0337 -173.2058 64.8282 -51.414 -54.1702 -176.1362 67.6217 -135.9036 42.229 101.6594 -80.2081 -17.8791 160.2534 177.9634 57.3514 -62.144 -59.4217 179.9663 60.4708 60.1884 -60.4236 -179.9191 178.7383 58.7146 -61.8293 -60.2164 179.7598 59.216 58.0499 -61.9738 177.4823 -173.6091 4.7752 -0.6328 177.7516 174.5408 -4.893 1.3493 -178.0845 179.7176 -0.4694 1.3241 -178.8629 -0.9733 179.5445 178.4501 -1.0321 0.1785 -179.322 -179.6291 0.8704 -179.6655 -0.151 -0.1764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.05849999999987 AuxInfo=1/0/N:9,8,10,11,6,14,16,13,5,12,17,15,7,2,1,4,3/E:(3,4)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2/rA:35ClClNN2CCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4s5;s5;s6;s3;s3;s4;s12;s12;s1s13;s14;s2s15s16;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.113311 0.000000 6.231847 7.109058 0.000000 5.126163 5.912312 2.455135 0.000000 7.241716 8.305256 2.512074 2.413240 0.000000 8.016051 8.645639 3.580006 2.931543 1.542154 0.000000 5.967094 6.909481 1.430263 1.298778 1.540734 2.534802 0.000000 7.134147 8.664554 3.546709 2.996331 1.530195 2.539758 2.500723 0.000000 8.696578 8.905897 3.689292 3.620860 2.543183 1.525177 3.108596 3.891215 0.000000 7.076321 8.323069 1.488271 3.679292 2.931241 4.249736 2.493587 3.674723 4.432727 0.000000 5.433653 6.090976 1.485791 2.956268 3.887337 4.832196 2.504868 4.790971 4.817968 2.463958 0.000000 3.998229 4.512168 3.116375 1.406989 3.794768 4.255503 2.465881 4.292307 4.738786 4.436107 2.907390 0.000000 2.689310 4.004295 3.841801 2.440948 4.642324 5.353332 3.346124 4.769302 6.014059 4.904255 3.401699 1.412501 0.000000 4.512159 3.989985 3.884794 2.439954 4.687640 4.789219 3.412324 5.427674 4.919902 5.336626 3.456552 1.415464 2.448867 0.000000 1.719505 2.703702 4.994149 3.699741 5.996043 6.605643 4.649709 6.150576 7.153466 6.081243 4.243067 2.415499 1.392377 2.792692 0.000000 4.004368 2.697735 5.034280 3.708820 6.036561 6.167341 4.704733 6.674225 6.276414 6.437334 4.295626 2.432543 2.820058 1.391362 2.425051 0.000000 2.700640 1.714373 5.499993 4.198643 6.591365 6.958604 5.207932 6.982203 7.273977 6.757395 4.630825 2.797806 2.430361 2.415213 1.398474 1.400548 0.000000 8.003422 9.094708 2.536300 3.333977 1.123717 2.167072 2.186508 2.168230 2.693271 2.457681 4.021369 4.635196 5.453879 5.480931 6.797599 6.824153 7.393439 0.000000 7.491037 7.985716 3.987162 2.593325 2.184218 1.110856 2.727556 2.853422 2.172636 4.896815 5.026103 3.778276 4.887249 4.218865 6.053597 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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 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 N 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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74381 1.22404 0.97443 1.00968 1.08946 0.91813 1.79690 1.79018 1.80190 0.22723 0.22790 0.22757 0.85546 0.76889 0.91077 0.79804 0.66853 0.95120 0.74381 1.22405 0.97433 1.00984 1.08817 0.91609 1.78311 1.80356 1.80244 0.22831 0.22685 0.22756 0.68059 0.93876 0.91739 0.51812 0.93117 0.96054 1.15934 0.83091 0.82976 0.73428 0.97387 1.09539 0.95762 0.11500 0.32211 0.11040 1.15945 0.83058 0.85413 0.74369 0.93986 0.97531 1.09397 -0.12080 0.29957 0.32597 1.17432 0.81400 0.72573 0.59233 0.85414 0.88038 0.88967 0.07692 0.01377 0.06512 1.17429 0.81422 0.72508 0.62955 0.92741 0.84790 0.88490 0.19529 0.06217 0.14282 1.17452 0.81408 0.77459 0.34222 0.92003 0.76586 0.82365 0.01056 0.20435 0.03502 1.17422 0.81427 0.72604 0.69907 0.93238 0.89218 0.89756 0.24379 0.18123 0.18929 1.17422 0.81433 0.72583 0.67801 0.92326 0.90006 0.89902 0.23104 0.18020 0.18367 1.17427 0.81432 0.73399 0.69942 0.89231 0.86245 0.92795 0.16079 0.15293 0.19879 1.17424 0.81426 0.73092 0.72374 0.81670 0.96174 0.91187 0.10004 0.23980 0.19424 1.17437 0.81396 0.76566 0.37260 0.85521 0.93704 0.79293 -0.12530 -0.16169 0.19651 1.17429 0.81402 0.74638 0.51146 0.89744 0.93217 0.81947 0.04095 0.23472 0.23483 1.17432 0.81406 0.74881 0.52639 0.92297 0.91788 0.80056 0.09748 0.15888 0.25371 1.17434 0.81388 0.74643 0.62154 0.91409 0.84242 0.85264 -0.00618 -0.12679 0.23810 1.17436 0.81405 0.75323 0.50257 0.92576 0.92479 0.77609 -0.01781 0.09675 0.22724 1.17427 0.81396 0.74007 0.64213 0.80085 0.94121 0.88393 -0.04493 -0.00678 0.24511 0.51351 0.31127 0.50860 0.25551 0.51480 0.28677 0.51640 0.27110 0.51517 0.26397 0.50914 0.24473 0.51497 0.26592 0.51541 0.27822 0.51426 0.25543 0.51246 0.25688 0.51255 0.25987 0.51384 0.25933 0.51296 0.26554 0.51267 0.23444 0.51089 0.21701 0.51262 0.20913 0.51557 0.22488 0.51341 0.23275 4.4144 0.5378 -2.7746 5.2416 -124.3967 -111.7665 -114.7561 6.8354 -0.3262 -2.5263 -7.4236 5.2066 2.2170 6.8354 -0.3262 -2.5263 218.5155 -44.3481 -32.1729 43.3709 -12.9938 -12.7744 54.4035 -2.9364 -7.8135 -7.8863 -6784.7128 -1238.5385 -877.7648 181.7105 206.3355 156.4833 17.0449 169.0055 0.6426 -1312.7020 -1256.1514 -372.1610 -14.4146 63.2884 56.7231 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 0 255.05849999999987 AuxInfo=1/0/N:9,8,10,11,6,14,16,13,5,12,17,15,7,2,1,4,3/E:(3,4)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2/rA:35ClClNN2CCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4s5;s5;s6;s3;s3;s4;s12;s12;s1s13;s14;s2s15s16;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.303778 0.000000 5.616292 7.176678 0.000000 5.248282 6.067575 2.420574 0.000000 7.003545 8.400843 2.516605 2.433474 0.000000 7.952210 8.844531 3.710207 2.857951 1.553124 0.000000 5.743685 7.038573 1.398576 1.318804 1.541302 2.550501 0.000000 6.851525 8.607034 3.424684 3.151130 1.552728 2.555335 2.523894 0.000000 8.631262 9.190726 3.972065 3.420285 2.588722 1.542710 3.124820 3.946572 0.000000 6.505805 8.442557 1.476903 3.759866 2.945061 4.314370 2.530392 3.638622 4.598669 0.000000 5.157748 6.413400 1.475419 2.979541 3.877671 4.847457 2.513555 4.812196 4.821965 2.484406 0.000000 4.121619 4.672935 3.064322 1.399674 3.772865 4.234119 2.460049 4.275180 4.683948 4.487562 3.028583 0.000000 2.774284 4.135957 3.343697 2.479560 4.450318 5.251376 3.125023 4.610614 5.869381 4.564487 3.184757 1.430699 0.000000 4.632731 4.108619 4.254079 2.440679 4.857181 4.948175 3.639326 5.474730 5.140113 5.724330 3.942904 1.427578 2.449080 0.000000 1.820905 2.825355 4.616939 3.752145 5.847866 6.569139 4.505616 5.956070 7.121188 5.804396 4.151484 2.462081 1.405817 2.812219 0.000000 4.125203 2.789552 5.307500 3.731330 6.164433 6.335410 4.875936 6.648957 6.538894 6.746505 4.749225 2.466121 2.821920 1.406400 2.433108 0.000000 2.818384 1.814830 5.468274 4.253866 6.593245 7.046558 5.237780 6.865052 7.422112 6.791233 4.846911 2.858395 2.451451 2.447873 1.410023 1.412798 0.000000 7.668746 9.206310 2.588900 3.320914 1.106657 2.156601 2.174962 2.183488 2.754968 2.491673 3.985675 4.610781 5.209026 5.708572 6.609703 7.009002 7.406776 0.000000 7.538389 8.188673 4.085383 2.525310 2.167545 1.104647 2.741481 2.809917 2.179797 4.945761 5.075611 3.760592 4.854147 4.310947 6.075300 5.660272 6.431670 3.062114 0.000000 8.811721 9.821703 4.580472 3.876809 2.166636 1.108686 3.489556 2.696676 2.183167 4.935802 5.825321 5.244911 6.180815 5.976902 7.508451 7.347731 8.032602 2.510865 1.788012 0.000000 6.442966 8.575518 3.295736 3.575508 2.222936 3.534764 2.795428 1.106664 4.793247 3.240195 4.657786 4.495380 4.504528 5.830957 5.811035 6.888644 6.891857 2.557556 3.828885 3.726283 0.000000 7.900608 9.653040 4.359706 4.128576 2.198821 2.784999 3.492927 1.105355 4.196293 4.359725 5.793817 5.314158 5.701165 6.442960 7.032986 7.648856 7.916800 2.530944 3.164580 2.462037 1.788973 0.000000 6.388496 7.973704 3.870180 2.907314 2.187525 2.810804 2.762631 1.104533 4.279862 4.393861 5.093895 3.859274 4.190556 4.963940 5.443117 6.062844 6.277324 3.096212 2.613992 3.042583 1.787004 1.792897 0.000000 9.429974 9.718119 5.041575 4.193349 3.545622 2.195604 4.119881 4.744456 1.105291 5.703615 5.810714 5.377453 6.655788 5.611468 7.839456 6.983158 7.996540 3.768560 2.533943 2.522584 5.687389 4.858565 4.951377 0.000000 9.202284 9.962750 4.065093 4.142901 2.855757 2.203763 3.528057 4.248776 1.107226 4.360186 4.959020 5.420669 6.494389 5.992750 7.788211 7.378037 8.185901 2.568030 3.110174 2.556680 4.968401 4.384955 4.820516 1.786527 0.000000 8.004568 8.363828 3.534175 2.926556 2.866984 2.192175 2.812787 4.321941 1.105145 4.408994 4.092671 4.011546 5.260041 4.336406 6.428741 5.703218 6.629439 3.129857 2.523517 3.104838 5.053225 4.810060 4.554952 1.784233 1.792661 0.000000 7.489242 9.224621 2.155730 4.363290 3.313151 4.448745 3.120699 4.259372 4.416789 1.109050 2.944029 5.194671 5.461081 6.301850 6.692178 7.386426 7.566761 2.575246 5.238561 5.009637 4.024658 4.818280 5.108214 5.490380 3.939691 4.269987 0.000000 6.781402 8.913517 2.139802 3.963709 2.622392 4.104518 2.698521 2.927857 4.689986 1.099947 3.406805 4.832657 4.862928 6.156266 6.163274 7.220747 7.234757 2.123810 4.769909 4.527328 2.390227 3.520059 3.810867 5.769173 4.457283 4.732603 1.797058 0.000000 6.195085 8.364787 2.110206 4.442769 3.958412 5.371654 3.350729 4.450728 5.662361 1.105305 2.591700 4.897874 4.682373 6.143841 5.765060 6.993355 6.839523 3.570811 5.928157 6.005854 3.846124 5.207340 5.131024 6.766592 5.430901 5.383092 1.792088 1.776901 0.000000 6.020145 7.242890 2.109450 3.955642 4.482682 5.427256 3.323760 5.526349 5.178880 2.562098 1.105430 4.096844 4.262448 4.894415 5.137212 5.662279 5.777433 4.334871 5.812815 6.353530 5.334289 6.420489 5.957168 6.168257 5.104154 4.459878 2.661529 3.638623 2.518576 0.000000 4.230130 5.785991 2.158820 3.416478 4.544686 5.629829 3.128431 5.200194 5.787020 2.999748 1.107489 3.087550 2.747189 4.038290 3.496715 4.569928 4.349175 4.743580 5.743806 6.590772 4.875976 6.241470 5.369526 6.769775 5.985709 5.073301 3.674654 3.810878 2.755843 1.798602 0.000000 5.247655 5.916371 2.125009 2.670126 4.072552 4.724805 2.637229 5.134255 4.532042 3.384443 1.100707 2.554931 3.078996 3.138620 3.939826 3.980772 4.332214 4.348862 4.797622 5.788329 5.186245 6.119282 5.261999 5.400170 4.837721 3.632402 3.722069 4.240596 3.658910 1.788991 1.785474 0.000000 2.875280 4.990402 3.008988 2.738865 4.143770 5.209462 2.957792 4.086286 5.978744 3.970321 3.132436 2.193627 1.094191 3.447200 2.165072 3.915775 3.435822 4.804555 4.965297 6.042245 3.753554 5.173312 3.794639 6.862293 6.480452 5.505010 4.979840 4.130831 3.994716 4.162857 2.610301 3.389958 0.000000 5.726115 4.964915 4.599593 2.651839 4.864581 4.625817 3.840604 5.653303 4.605824 6.060299 4.389333 2.174665 3.437665 1.093847 3.905814 2.175636 3.440558 5.700460 3.950601 5.641103 6.183134 6.519776 5.176864 4.904564 5.527741 3.785081 6.487769 6.490759 6.621823 5.237805 4.719199 3.467636 4.350060 0.000000 4.984989 2.895662 6.253997 4.613073 7.031006 7.029179 5.793468 7.580565 7.099720 7.710501 5.631355 3.458475 3.916099 2.175608 3.421277 1.094231 2.166909 7.877224 6.301582 8.032745 7.894784 8.541648 6.967180 7.412072 7.977064 6.231031 8.279075 8.218988 7.982421 6.465893 5.511174 4.760540 5.009859 2.514570 0.000000 0.6785282 0.1816671 0.1646286 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= 213 213 214 214 214 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 52412 LenC2= 9462 LenP2D= 29962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.68D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 213 213 214 214 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1534.37730543293 -1534.41886641506 -0.041560982133 -1534.60101908597 -0.182152670906 -1533.81298265463 0.788036431339 -1534.66910987412 -0.856127219490 -1534.74914280941 -0.080032935291 -1534.75273521740 -0.003592407992 -1534.75298554930 -0.000250331897 -1534.75310624644 -0.000120697134 -1534.75311085706 -0.000004610629 -1534.75324013420 -0.000129277133 -1534.75324034046 -0.000000206262 -1534.75324006622 0.000000274235 -1534.75324057846 -0.000000512241 -1534.75324061766 -0.000000039198 -1534.75324061926 -0.000000001596 -1534.75324061941 -0.000000000153 -1534.75324061942 -0.000000000010 -1534.75324062 18 1.529699579048e+03 -6.494456515090e+03 1.990077848571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73674880e+00 2.11596233e-01 -1.09160199e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024667818 0.039914428 0.006823585 -0.049850531 -0.008741084 -0.002689820 -0.007105951 0.015027314 0.009080848 -0.007454927 -0.001515429 -0.000078081 0.004000466 0.002360422 -0.004694448 -0.001256811 -0.001378511 0.007139760 0.014567320 -0.004064091 -0.016138863 -0.000352031 0.003564833 0.006856841 -0.001075342 -0.006381186 -0.000853344 0.010308601 -0.009010714 -0.004112948 0.000408176 -0.011531057 -0.004822130 0.014580244 0.000208672 0.004864949 0.005645874 -0.002584771 0.001599408 0.005756766 -0.003326018 0.001904564 0.016626708 -0.019290696 -0.004327345 -0.002317953 -0.005411047 -0.002100718 0.027383258 -0.001960680 0.000413735 -0.006928025 -0.005629941 0.011054244 0.000157428 0.003105761 -0.003167740 0.001737105 0.001483706 -0.001004531 -0.001176831 0.007080244 -0.003248899 0.006755543 0.000021572 0.001548913 -0.002858002 -0.002190404 0.000496651 0.001424561 -0.005783630 0.002468905 0.005685843 0.002272265 -0.004054354 -0.004632676 -0.000044680 -0.002613229 -0.001210911 -0.000272493 -0.000457319 -0.005089159 0.003575164 -0.004134599 -0.003321049 0.004513952 0.001639953 0.003615279 0.001053225 -0.000357744 -0.000986441 0.002406949 0.001574468 -0.000433514 0.003610705 0.000902103 0.001210809 0.002344843 0.000822916 0.002358370 -0.002168626 0.000233862 -0.001504376 -0.001258996 -0.000569589 0.049850531 0.009100403 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1534.77403494236 -1534.77404814835 -0.000013205992 -1534.77404793815 0.000000210198 -1534.77404821320 -0.000000275046 -1534.77404822031 -0.000000007114 -1534.77404822257 -0.000000002256 -1534.77404822306 -0.000000000496 -1534.77404822307 -0.000000000008 -1534.77404822306 0.000000000009 -1534.77404822 9 1.528990867754e+03 -6.464014100641e+03 1.975345782236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 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 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 -100.700664 -100.698508 -14.045283 -13.981349 -9.985345 -9.969966 -9.962443 -9.949838 -9.946216 -9.936525 -9.918701 -9.916651 -9.913898 -9.906403 -9.892600 -9.890785 -9.880793 -9.179620 -9.177433 -7.005592 -7.003478 -6.991645 -6.991108 -6.989350 -6.988937 -0.898302 -0.834186 -0.814567 -0.768188 -0.754197 -0.729733 -0.677319 -0.672358 -0.669880 -0.653863 -0.631550 -0.579688 -0.565124 -0.548924 -0.531628 -0.493721 -0.486288 -0.448701 -0.442371 -0.433883 -0.427412 -0.410855 -0.396849 -0.387976 -0.384571 -0.383876 -0.381029 -0.374873 -0.366281 -0.364302 -0.351393 -0.345892 -0.335909 -0.327110 -0.320457 -0.306906 -0.298609 -0.289838 -0.289124 -0.283527 -0.276522 -0.272486 -0.255193 -0.240695 -0.222057 -0.199933 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1.116037 1.142654 1.146978 1.170973 1.178082 1.192725 1.213770 1.231144 1.258708 1.272183 1.333800 1.380495 1.399976 1.445581 1.506063 1.555198 5.861926 5.864918 5.898315 5.905629 5.926991 5.963213 8.753547 8.910444 22.296314 22.449256 22.517556 22.534951 22.552479 22.571584 22.578239 22.619999 22.634814 22.661807 22.672881 22.694871 22.772299 31.508179 31.612047 217.649196 217.822995 137.016877 137.016898 22.047287 22.044420 15.958088 15.955995 15.955962 15.956348 15.957489 15.957237 15.955020 15.957706 15.953632 15.954546 15.956803 15.958126 15.957507 21.398203 21.398241 20.478902 20.478861 20.497630 20.497906 20.497803 20.497935 1.831528 1.875724 2.078262 2.781702 1.914359 1.625049 1.808459 1.482711 1.899469 1.499045 1.775084 1.521985 1.532323 1.607069 1.458374 1.497035 1.384519 1.227515 1.322714 1.506545 1.213005 1.396589 1.542081 1.079573 1.458827 1.220985 1.094481 1.043075 1.012597 1.119770 1.188068 1.849636 1.284326 1.383489 1.209608 1.355461 1.313570 1.989771 1.293947 1.144292 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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 -100.70066 -100.69851 -14.04528 -13.98135 -9.98534 -9.96997 -9.96244 -9.94984 -9.94622 -9.93653 -9.91870 -9.91665 -9.91390 -9.90640 -9.89260 -9.89079 -9.88079 -9.17962 -9.17743 -7.00559 -7.00348 -6.99164 -6.99111 -6.98935 -6.98894 -0.89830 -0.83419 -0.81457 -0.76819 -0.75420 -0.72973 -0.67732 -0.67236 -0.66988 -0.65386 -0.63155 -0.57969 -0.56512 -0.54892 -0.53163 -0.49372 -0.48629 -0.44870 -0.44237 -0.43388 -0.42741 -0.41086 -0.39685 -0.38798 -0.38457 -0.38388 -0.38103 -0.37487 -0.36628 -0.36430 -0.35139 -0.34589 -0.33591 -0.32711 -0.32046 -0.30691 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10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 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 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 N 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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74384 1.22402 0.97472 1.01007 1.09006 0.92355 1.79931 1.78566 1.80247 0.22747 0.22872 0.22787 0.88074 0.70514 0.91404 0.88306 0.64105 0.97910 0.74383 1.22402 0.97466 1.01016 1.09006 0.92066 1.78122 1.80361 1.80263 0.22901 0.22713 0.22785 0.64918 0.93585 0.91624 0.55500 0.95691 0.97893 1.15917 0.83113 0.81643 0.69301 1.01414 1.07483 0.98643 0.15599 0.25779 0.12970 1.15946 0.83058 0.85288 0.73774 0.93468 1.02754 1.04391 -0.08728 0.26631 0.33554 1.17433 0.81402 0.72435 0.60973 0.85676 0.87811 0.88544 0.09566 0.05112 0.06372 1.17431 0.81422 0.72553 0.63110 0.92524 0.84123 0.88424 0.17036 0.06118 0.14383 1.17450 0.81413 0.77368 0.32697 0.92051 0.76624 0.82640 -0.00303 0.15454 0.07403 1.17426 0.81429 0.72526 0.70560 0.92866 0.88944 0.88266 0.23716 0.18819 0.17222 1.17425 0.81436 0.72422 0.68973 0.92024 0.89448 0.88854 0.23288 0.18039 0.18731 1.17426 0.81436 0.73330 0.71591 0.88563 0.86498 0.93616 0.16219 0.16889 0.20711 1.17425 0.81436 0.73343 0.71800 0.85997 0.95711 0.87171 0.12385 0.23817 0.15849 1.17440 0.81404 0.76466 0.37245 0.85492 0.93096 0.78803 -0.06709 -0.13967 0.21522 1.17432 0.81402 0.74752 0.51306 0.89341 0.93000 0.80996 0.00903 0.21767 0.24758 1.17436 0.81407 0.74977 0.55126 0.91013 0.92726 0.78281 0.07177 0.18740 0.24773 1.17448 0.81390 0.74211 0.67738 0.91025 0.78678 0.84260 -0.03672 -0.12647 0.25039 1.17439 0.81409 0.75402 0.51522 0.92542 0.91923 0.76900 0.00821 0.06148 0.23828 1.17441 0.81399 0.73520 0.69477 0.75429 0.93215 0.87068 -0.04230 -0.03113 0.25344 0.51925 0.26863 0.50945 0.25473 0.51424 0.29435 0.51191 0.28393 0.51067 0.26925 0.50763 0.24789 0.51096 0.27183 0.51115 0.29107 0.51071 0.25683 0.51034 0.25279 0.51375 0.23416 0.51136 0.24888 0.51253 0.25862 0.50960 0.23520 0.51049 0.22062 0.51152 0.20671 0.51270 0.23165 0.51146 0.23604 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.040879 -0.026949 -0.118628 -0.101358 -0.153230 -0.371239 0.172038 -0.717731 -0.706411 -0.662790 -0.649347 0.292078 -0.356580 -0.416564 -0.034696 -0.179346 -0.155488 0.212113 0.235824 0.191413 0.204160 0.220081 0.244482 0.217216 0.197780 0.232467 0.236874 0.252084 0.239756 0.228848 0.255201 0.268899 0.281772 0.255650 0.252501 0.00000 2.23370886e+00 2.17138609e-01 -1.16673033e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6775 0.5519 -2.9655 6.4291 -125.8115 -112.4364 -113.2116 10.0075 -1.5717 -3.4711 -8.6583 4.7168 3.9416 10.0075 -1.5717 -3.4711 229.4536 -57.8877 -25.3708 46.7766 -21.7946 -9.8795 57.8728 -6.9315 -5.0925 -4.1370 -6810.3770 -1388.4568 -836.6128 260.5520 200.3378 223.3413 72.1711 163.3838 82.1407 -1322.9159 -1239.5648 -385.7421 6.5891 50.7289 72.5931 0 -1534.7740482 3.711E-9 3.377E-5 -6.4372633,3.5068105,2.9304528,7.4402972,-1.1685342,-2.5806413 C01 [X(C13H18Cl2N2)] 2.2337089 0.2171386 -1.1667303 @ 0.000019613 -0.000037379 0.000003535 0.000041087 -0.000006490 -0.000004657 0.000039443 -0.000017982 -0.000006200 -0.000105131 0.000041476 -0.000093761 -0.000091290 0.000097775 0.000030679 -0.000005933 -0.000092628 -0.000039482 0.000019952 -0.000008742 0.000005448 0.000033028 -0.000034040 0.000033011 0.000017175 0.000021136 0.000006106 -0.000003536 -0.000025533 -0.000010346 -0.000024511 0.000036768 0.000008989 0.000168591 -0.000050092 0.000015986 -0.000051326 0.000065515 -0.000023916 -0.000004861 0.000027873 0.000015719 -0.000041727 -0.000033584 0.000012230 -0.000037080 -0.000040303 -0.000004372 0.000011946 0.000056894 -0.000005885 0.000031273 0.000001468 -0.000002388 -0.000008167 -0.000006584 0.000008115 -0.000006219 0.000017202 -0.000005943 0.000000955 -0.000011857 -0.000016101 -0.000022855 -0.000003684 -0.000004768 -0.000000520 -0.000000970 -0.000013032 -0.000002911 0.000008139 -0.000007646 -0.000008142 -0.000002782 0.000002238 0.000010021 0.000001486 0.000003102 0.000001061 0.000013072 0.000009874 -0.000005165 0.000012207 0.000018415 0.000010081 0.000009094 0.000019018 -0.000004440 0.000015743 0.000022907 -0.000003692 -0.000014371 0.000002977 0.000000019 -0.000024518 0.000008983 0.000001350 -0.000016150 0.000020209 0.000004182 -0.000000139 -0.000003683 0.000017728 0.000001981 -0.000005363 255.05849999999987 AuxInfo=1/0/N:9,8,10,11,6,14,16,13,5,12,17,15,7,2,1,4,3/E:(3,4)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2/rA:35ClClNN2CCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4s5;s5;s6;s3;s3;s4;s12;s12;s1s13;s14;s2s15s16;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000239308 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H18Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.05849999999987 0 1 AuxInfo=1/0/N:9,8,10,11,6,14,16,13,5,12,17,15,7,2,1,4,3/E:(3,4)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2/rA:35ClClNN2CCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4s5;s5;s6;s3;s3;s4;s12;s12;s1s13;s14;s2s15s16;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19308.inp" -scrdir="/scratch/" chk=000239308-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 000239308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000294 0.000078 0.095646 0.029005 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.469355e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1424.9033728146 222 504 222 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.05849999999987 AuxInfo=1/0/N:9,8,10,11,6,14,16,13,5,12,17,15,7,2,1,4,3/E:(3,4)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2/rA:35ClClNN2CCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4s5;s5;s6;s3;s3;s4;s12;s12;s1s13;s14;s2s15s16;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.303778 0.000000 5.616292 7.176679 0.000000 5.248282 6.067575 2.420574 0.000000 7.003545 8.400843 2.516605 2.433474 0.000000 7.952210 8.844531 3.710207 2.857951 1.553123 0.000000 5.743685 7.038573 1.398576 1.318805 1.541303 2.550501 0.000000 6.851525 8.607034 3.424684 3.151130 1.552728 2.555336 2.523894 0.000000 8.631263 9.190727 3.972064 3.420286 2.588722 1.542710 3.124821 3.946573 0.000000 6.505805 8.442557 1.476903 3.759866 2.945061 4.314370 2.530392 3.638622 4.598669 0.000000 5.157749 6.413400 1.475419 2.979541 3.877671 4.847456 2.513554 4.812196 4.821965 2.484406 0.000000 4.121619 4.672934 3.064323 1.399674 3.772865 4.234119 2.460049 4.275180 4.683949 4.487562 3.028583 0.000000 2.774284 4.135957 3.343697 2.479561 4.450318 5.251376 3.125023 4.610614 5.869382 4.564487 3.184757 1.430699 0.000000 4.632731 4.108619 4.254079 2.440678 4.857180 4.948174 3.639326 5.474729 5.140113 5.724330 3.942904 1.427578 2.449080 0.000000 1.820905 2.825356 4.616939 3.752144 5.847866 6.569139 4.505616 5.956070 7.121188 5.804396 4.151484 2.462081 1.405816 2.812219 0.000000 4.125202 2.789552 5.307500 3.731330 6.164433 6.335410 4.875937 6.648957 6.538894 6.746506 4.749225 2.466121 2.821920 1.406401 2.433108 0.000000 2.818384 1.814830 5.468275 4.253866 6.593245 7.046558 5.237779 6.865052 7.422112 6.791234 4.846911 2.858395 2.451451 2.447873 1.410023 1.412797 0.000000 7.668746 9.206310 2.588900 3.320915 1.106657 2.156601 2.174962 2.183489 2.754968 2.491672 3.985674 4.610781 5.209025 5.708572 6.609703 7.009002 7.406775 0.000000 7.538389 8.188673 4.085383 2.525310 2.167545 1.104647 2.741482 2.809917 2.179797 4.945761 5.075611 3.760593 4.854148 4.310947 6.075299 5.660272 6.431671 3.062114 0.000000 8.811722 9.821703 4.580472 3.876810 2.166636 1.108686 3.489557 2.696676 2.183167 4.935802 5.825321 5.244911 6.180815 5.976901 7.508451 7.347731 8.032602 2.510865 1.788013 0.000000 6.442965 8.575518 3.295736 3.575509 2.222936 3.534765 2.795428 1.106665 4.793248 3.240194 4.657786 4.495379 4.504528 5.830957 5.811034 6.888644 6.891857 2.557556 3.828886 3.726284 0.000000 7.900608 9.653040 4.359706 4.128576 2.198821 2.784999 3.492927 1.105355 4.196293 4.359725 5.793817 5.314158 5.701165 6.442959 7.032986 7.648857 7.916800 2.530945 3.164580 2.462037 1.788974 0.000000 6.388496 7.973704 3.870180 2.907314 2.187525 2.810805 2.762631 1.104533 4.279862 4.393860 5.093895 3.859274 4.190556 4.963940 5.443116 6.062844 6.277324 3.096212 2.613993 3.042584 1.787004 1.792897 0.000000 9.429974 9.718119 5.041574 4.193349 3.545621 2.195603 4.119881 4.744455 1.105291 5.703614 5.810713 5.377453 6.655788 5.611468 7.839455 6.983159 7.996539 3.768560 2.533943 2.522583 5.687389 4.858565 4.951376 0.000000 9.202284 9.962750 4.065092 4.142901 2.855756 2.203762 3.528057 4.248776 1.107226 4.360186 4.959020 5.420669 6.494389 5.992749 7.788211 7.378037 8.185901 2.568029 3.110174 2.556680 4.968401 4.384955 4.820516 1.786527 0.000000 8.004569 8.363829 3.534175 2.926556 2.866984 2.192174 2.812787 4.321941 1.105145 4.408995 4.092671 4.011547 5.260042 4.336406 6.428741 5.703219 6.629439 3.129857 2.523516 3.104838 5.053225 4.810060 4.554952 1.784232 1.792661 0.000000 7.489242 9.224622 2.155731 4.363291 3.313151 4.448745 3.120700 4.259372 4.416789 1.109051 2.944030 5.194672 5.461081 6.301851 6.692178 7.386427 7.566761 2.575246 5.238562 5.009637 4.024658 4.818281 5.108215 5.490381 3.939691 4.269988 0.000000 6.781403 8.913518 2.139802 3.963710 2.622393 4.104518 2.698522 2.927858 4.689986 1.099947 3.406805 4.832657 4.862928 6.156267 6.163274 7.220747 7.234758 2.123810 4.769909 4.527329 2.390226 3.520059 3.810867 5.769172 4.457283 4.732603 1.797058 0.000000 6.195085 8.364787 2.110205 4.442769 3.958412 5.371654 3.350729 4.450728 5.662361 1.105305 2.591700 4.897874 4.682373 6.143841 5.765060 6.993355 6.839523 3.570811 5.928157 6.005854 3.846124 5.207340 5.131024 6.766591 5.430900 5.383092 1.792087 1.776901 0.000000 6.020145 7.242889 2.109450 3.955642 4.482682 5.427256 3.323759 5.526349 5.178881 2.562099 1.105430 4.096844 4.262447 4.894415 5.137212 5.662279 5.777432 4.334871 5.812815 6.353530 5.334289 6.420489 5.957169 6.168257 5.104153 4.459879 2.661530 3.638625 2.518576 0.000000 4.230131 5.785991 2.158820 3.416478 4.544685 5.629828 3.128431 5.200194 5.787020 2.999748 1.107489 3.087550 2.747189 4.038290 3.496715 4.569928 4.349175 4.743580 5.743806 6.590772 4.875975 6.241470 5.369526 6.769775 5.985709 5.073301 3.674654 3.810878 2.755842 1.798601 0.000000 5.247656 5.916371 2.125009 2.670125 4.072552 4.724805 2.637228 5.134255 4.532042 3.384444 1.100707 2.554931 3.078996 3.138620 3.939826 3.980772 4.332214 4.348861 4.797622 5.788328 5.186244 6.119282 5.261999 5.400169 4.837721 3.632402 3.722069 4.240597 3.658910 1.788991 1.785474 0.000000 2.875280 4.990403 3.008989 2.738865 4.143770 5.209462 2.957792 4.086285 5.978744 3.970321 3.132436 2.193627 1.094191 3.447201 2.165073 3.915776 3.435823 4.804555 4.965297 6.042245 3.753553 5.173311 3.794638 6.862292 6.480452 5.505010 4.979840 4.130831 3.994716 4.162857 2.610302 3.389958 0.000000 5.726115 4.964915 4.599593 2.651838 4.864580 4.625817 3.840603 5.653302 4.605824 6.060298 4.389332 2.174664 3.437665 1.093846 3.905814 2.175636 3.440557 5.700459 3.950601 5.641102 6.183133 6.519775 5.176863 4.904563 5.527741 3.785081 6.487769 6.490759 6.621822 5.237804 4.719198 3.467635 4.350060 0.000000 4.984989 2.895662 6.253998 4.613072 7.031006 7.029179 5.793468 7.580565 7.099721 7.710501 5.631355 3.458475 3.916099 2.175609 3.421277 1.094231 2.166908 7.877224 6.301582 8.032745 7.894784 8.541648 6.967180 7.412072 7.977064 6.231032 8.279075 8.218988 7.982420 6.465893 5.511173 4.760540 5.009859 2.514571 0.000000 C13H18Cl2N2 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 0 255.05849999999987 AuxInfo=1/0/N:9,8,10,11,6,14,16,13,5,12,17,15,7,2,1,4,3/E:(3,4)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.2/rA:35ClClNN2CCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4s5;s5;s6;s3;s3;s4;s12;s12;s1s13;s14;s2s15s16;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6785282 0.1816670 0.1646286 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= 10731 NPrTT= 52412 LenC2= 9462 LenP2D= 29962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.68D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1534.41613629657 -1534.05298999677 0.363146299794 -1534.40486789269 -0.351877895911 -1534.31587230686 0.088995585826 -1534.75565910508 -0.439786798221 -1534.76193572917 -0.006276624093 -1534.77279541979 -0.010859690612 -1534.77384792207 -0.001052502279 -1534.77392581445 -0.000077892380 -1534.77394023781 -0.000014423363 -1534.77394282481 -0.000002586999 -1534.77405991564 -0.000117090836 -1534.77406041944 -0.000000503794 -1534.77406016938 0.000000250057 -1534.77406051242 -0.000000343040 -1534.77406052868 -0.000000016261 -1534.77406052989 -0.000000001204 -1534.77406053007 -0.000000000188 -1534.77406053013 -0.000000000060 -1534.77406053 19 1.528990826630e+03 -6.464013848500e+03 1.975345588525e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922890. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 5.24D+02 1.59D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 1.05D+02 1.58D+00. 105 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 6.09D-01 1.45D-01. 105 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 1.32D-03 3.50D-03. 61 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 2.10D-07 3.96D-05. 6 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 1.47D-11 2.70D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 2.64D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 489 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.030 -8.005 173.019 -0.146 -4.061 121.209 448.752 -16.632 336.553 -1.629 -8.075 193.905 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2644.400S Mon Feb 5 03:41:12 2018 -100.70066 -100.69852 -14.04529 -13.98137 -9.98536 -9.96996 -9.96244 -9.94984 -9.94621 -9.93653 -9.91870 -9.91665 -9.91389 -9.90640 -9.89260 -9.89078 -9.88080 -9.17962 -9.17744 -7.00559 -7.00349 -6.99164 -6.99111 -6.98936 -6.98894 -0.89831 -0.83419 -0.81457 -0.76819 -0.75420 -0.72973 -0.67732 -0.67236 -0.66988 -0.65386 -0.63155 -0.57969 -0.56512 -0.54892 -0.53163 -0.49372 -0.48629 -0.44870 -0.44237 -0.43389 -0.42741 -0.41086 -0.39685 -0.38798 -0.38457 -0.38387 -0.38102 -0.37488 -0.36628 -0.36430 -0.35139 -0.34589 -0.33591 -0.32711 -0.32046 -0.30691 -0.29861 -0.28984 -0.28912 -0.28352 -0.27653 -0.27249 -0.25519 -0.24070 -0.22206 -0.19994 -0.17596 -0.05355 -0.04530 -0.03586 -0.00883 0.02412 0.05802 0.06722 0.08210 0.08324 0.09100 0.10114 0.10334 0.11035 0.12289 0.12804 0.13107 0.13404 0.14229 0.14922 0.15144 0.16233 0.16484 0.16822 0.17091 0.17890 0.18566 0.18783 0.19611 0.20002 0.21265 0.21931 0.22190 0.22786 0.23124 0.24410 0.25654 0.26107 0.27484 0.27712 0.28936 0.29796 0.29936 0.30583 0.30846 0.31439 0.33419 0.34315 0.34864 0.35106 0.35602 0.35958 0.36916 0.37365 0.38460 0.38937 0.39596 0.40231 0.40454 0.41183 0.41707 0.41954 0.44952 0.45177 0.46012 0.46608 0.49217 0.50528 0.51337 0.51692 0.52178 0.52376 0.55845 0.56909 0.58198 0.60259 0.61310 0.62993 0.64398 0.65877 0.67924 0.68705 0.69276 0.72361 0.72987 0.74734 0.75374 0.76036 0.81402 0.83393 0.85264 0.87763 0.89011 0.89867 0.90875 0.91803 0.93413 0.95240 0.96996 0.98127 1.00018 1.02809 1.03508 1.03885 1.05319 1.06787 1.08060 1.08621 1.08994 1.10684 1.11604 1.14265 1.14696 1.17097 1.17808 1.19272 1.21377 1.23114 1.25869 1.27218 1.33380 1.38051 1.39996 1.44559 1.50605 1.55521 5.86189 5.86489 5.89829 5.90561 5.92697 5.96317 8.75353 8.91043 22.29631 22.44925 22.51756 22.53495 22.55247 22.57158 22.57824 22.62000 22.63482 22.66180 22.67288 22.69487 22.77230 31.50818 31.61203 217.64919 217.82299 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl Cl N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.040793 -0.026975 -0.118380 -0.101223 -0.153014 -0.371277 0.171609 -0.717643 -0.706431 -0.662893 -0.649412 0.292196 -0.356454 -0.416703 -0.034832 -0.179366 -0.155502 0.212078 0.235837 0.191418 0.204145 0.220058 0.244466 0.217227 0.197773 0.232497 0.236884 0.252096 0.239767 0.228871 0.255197 0.268923 0.281676 0.255683 0.252498 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 Cl Cl N N C C C C C C C C C C C C C -0.040793 -0.026975 -0.118380 -0.101223 0.059064 0.055978 0.171609 -0.048974 -0.058934 0.065855 0.103579 0.292196 -0.074778 -0.161020 -0.034832 0.073132 -0.155502 0.00000 -2.28350960e+00 6.74654510e-01 8.53160813e-01 2.65029652e+02 -8.00487769e+00 1.73018832e+02 -1.45561870e-01 -4.06099438e+00 1.21209480e+02 -8.1163 -2.4904 0.0010 0.0020 0.0024 5.2799 25.9602 39.8240 44.8116 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 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 25.9574 39.7946 44.7551 56.6165 86.7402 105.5261 120.5688 136.4342 166.8824 178.3528 184.8604 190.9243 197.8298 221.8434 229.1201 239.1215 256.2342 277.4242 314.6627 325.5382 382.5114 399.8527 413.3085 422.3456 441.7335 456.4851 492.7535 547.9814 572.8939 633.7294 654.6450 688.0730 695.6598 726.4655 796.6992 812.8938 838.4360 858.6914 867.9338 942.2249 944.0777 968.5599 989.8010 1008.7591 1030.5458 1054.1230 1091.0134 1096.0576 1099.8188 1111.5300 1113.2630 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