Gaussian 09 GINC-KIMIK2019 CBGUSER 000035006 EM64L-G09RevD.01 8-May-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 227.5861999999999 0 1 AuxInfo=1/0/N:12,16,11,9,7,8,10,15,13,14,1,3,5,6,4,2/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:33ClONN2N2N2CCCCCCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s9;s11;s3s4s5;s2s4s6;s1s5s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9915.inp" -scrdir="/scratch/" chk=000035006.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035006 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 35 16 14 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 2 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 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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 16 16 16 15 14 16 10 13 30 13 14 13 15 14 15 8 9 17 18 10 19 20 11 21 22 23 24 12 25 26 27 28 29 31 32 33 1.7081 1.3754 1.4204 1.4429 1.3862 1.0136 1.3546 1.3427 1.3546 1.3427 1.3428 1.3428 1.5328 1.531 1.0964 1.0966 1.5265 1.0975 1.0978 1.5301 1.097 1.0972 1.0965 1.0968 1.521 1.0964 1.0966 1.0947 1.0945 1.0944 1.0942 1.0951 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 10 10 13 13 13 14 8 8 8 9 9 17 7 7 7 10 10 19 7 7 7 11 11 21 3 3 3 8 8 23 9 9 9 12 12 25 11 11 11 27 27 28 3 3 4 2 2 4 1 1 5 2 2 2 31 31 32 2 3 3 3 4 5 6 7 7 7 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 13 30 30 14 15 15 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 8 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 4 5 5 4 6 6 5 6 6 31 32 33 32 33 33 116.5533 123.7373 119.512 116.7497 114.3434 114.3442 113.365 111.1218 109.6739 109.55 109.7284 109.4429 107.2411 112.6894 109.4967 109.3338 109.5023 109.1854 106.4386 113.3596 109.3812 109.1198 109.1077 108.9057 106.754 110.7618 109.8779 109.7656 109.4183 109.1562 107.8046 113.5528 109.3093 109.3258 108.9647 108.6395 106.8292 110.8891 110.8515 110.3505 108.2914 108.1711 108.1906 117.6718 117.6517 124.6765 116.6979 116.6646 126.6374 116.665 116.7014 126.6335 107.9433 111.0897 111.0843 107.8671 107.8653 110.8356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 14 13 13 13 30 30 30 10 10 30 30 14 14 13 13 15 15 13 13 15 15 14 14 9 9 9 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 9 9 9 25 25 25 26 26 26 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 16 16 16 10 10 10 10 10 10 13 13 13 13 13 13 14 14 13 13 15 15 14 14 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 6 31 32 33 8 23 24 8 23 24 4 5 4 5 3 5 2 6 3 4 1 6 2 4 1 5 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 3 23 24 3 23 24 3 23 24 12 25 26 12 25 26 12 25 26 27 28 29 27 28 29 27 28 29 -0.0007 179.9107 -179.9953 61.9356 -61.9315 177.4463 -61.5466 56.8403 -2.9435 118.0636 -123.5495 -0.005 179.968 -179.6251 0.3479 179.9875 0.0166 179.8766 -0.0248 -179.9868 -0.0158 -179.9338 0.0232 -179.871 0.0304 179.9275 -0.0296 177.3159 -60.5513 55.7035 -61.189 60.9439 177.1986 56.2618 178.3946 -65.3506 -178.7417 59.2577 -57.1896 59.795 -62.2056 -178.6529 -57.6247 -179.6253 63.9274 -178.0759 60.6454 -57.1085 59.7944 -61.4842 -179.2382 -56.3795 -177.6581 64.5879 177.0731 -61.0307 55.583 -60.7739 61.1223 177.736 55.4011 177.2974 -66.089 -60.2567 60.064 179.9037 177.6556 -62.0237 57.816 61.616 -178.0634 -58.2237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 198 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 33 33 33 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= 9045 NPrTT= 44937 LenC2= 7434 LenP2D= 23599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.31D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00344 0.00361 0.00416 0.00485 0.01080 0.01402 0.01423 0.01875 0.02017 0.02127 0.02313 0.02348 0.02429 0.02448 0.03475 0.03479 0.03545 0.03596 0.04455 0.04757 0.04817 0.04853 0.04876 0.05436 0.05547 0.05583 0.05847 0.08234 0.08380 0.08417 0.08427 0.09060 0.09920 0.10860 0.11918 0.12153 0.12252 0.12266 0.12280 0.12699 0.15711 0.16000 0.16001 0.16007 0.16044 0.16123 0.18940 0.21185 0.21902 0.21911 0.21921 0.21995 0.22248 0.24007 0.25000 0.25007 0.25301 0.25307 0.28491 0.29189 0.29365 0.29480 0.29939 0.30645 0.31955 0.33873 0.33952 0.33990 0.34016 0.34029 0.34056 0.34067 0.34074 0.34083 0.34165 0.34218 0.34224 0.34286 0.34299 0.34332 0.37478 0.38759 0.40734 0.45274 0.45934 0.49184 0.51026 0.53621 0.54491 0.55753 0.56671 0.58874 RFO step: Lambda=-1.02593487D-06. 1 2 3 0.00133052 0.00000176 0.00000000 0.00000162 0.00000018 0.00000018 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 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 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 3.42775 2.58555 2.79859 2.78525 2.56942 1.93151 2.60328 2.56901 2.62348 2.54044 2.59269 2.55085 2.91897 2.91975 2.09697 2.09696 2.91009 2.09666 2.09603 2.92088 2.09756 2.09748 2.09281 2.09168 2.91721 2.09593 2.09596 2.09054 2.09056 2.08859 2.07627 2.08366 2.08369 2.04416 2.16879 2.09236 2.02201 1.99787 1.98254 1.96892 1.97162 1.90954 1.90947 1.90664 1.90639 1.85665 1.95713 1.90736 1.90872 1.91099 1.91076 1.86668 1.97452 1.90942 1.90952 1.90585 1.90571 1.85499 1.92784 1.90982 1.90650 1.92793 1.92944 1.86102 1.97088 1.90568 1.90572 1.91174 1.91143 1.85477 1.93793 1.93795 1.94515 1.87844 1.88080 1.88077 2.07616 2.03672 2.17030 2.08362 1.99432 2.20524 2.02149 2.02019 2.24149 1.81508 1.92787 1.92781 1.94230 1.94225 1.90735 -0.00109 -3.14032 -3.14154 1.05612 -1.05609 3.10981 -1.04729 0.98403 -0.04035 2.08573 -2.16613 -0.00314 3.13938 -3.13649 0.00604 -3.14018 0.00041 -3.14015 -0.00124 3.14004 -0.00057 3.13805 0.00165 3.14110 0.00206 -3.13872 -0.00232 -3.14032 -1.01805 1.01994 -1.01234 1.10994 -3.13526 1.01525 3.13753 -1.10767 3.13972 1.01085 -1.01471 1.01010 -1.11876 3.13886 -1.01412 3.14020 1.11463 3.13599 1.02063 -1.03501 1.01580 -1.09956 3.12799 -1.02544 -3.14080 1.08675 3.14123 -1.01072 1.01036 -1.01109 1.12015 3.14122 1.01035 3.14158 -1.12053 -1.04524 1.04398 3.14095 3.11012 -1.08386 1.01312 1.08243 -3.11155 -1.01457 -0.00012 0.00008 -0.00001 -0.00004 -0.00003 0.00003 -0.00002 -0.00002 -0.00011 0.00013 -0.00007 0.00007 0.00006 0.00006 0.00005 0.00006 0.00008 0.00007 0.00008 0.00003 0.00006 0.00007 0.00005 0.00006 0.00005 0.00006 0.00007 0.00006 0.00005 0.00007 0.00010 0.00003 0.00003 0.00014 -0.00001 0.00004 -0.00003 0.00008 -0.00001 0.00005 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00009 -0.00003 -0.00006 0.00001 0.00004 -0.00005 0.00006 0.00001 0.00003 -0.00003 -0.00004 -0.00002 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00002 -0.00003 -0.00001 0.00004 -0.00012 0.00001 0.00006 0.00001 0.00022 -0.00013 0.00003 -0.00010 -0.00018 0.00016 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00036 -0.00002 -0.00033 0.00018 -0.00006 0.00003 0.00034 0.00018 0.00017 0.00012 -0.00001 0.00019 0.00001 0.00008 0.00006 0.00005 0.00002 0.00001 0.00000 0.00004 0.00004 0.00002 0.00005 0.00001 0.00010 0.00003 0.00003 0.00003 0.00004 0.00003 -0.00007 0.00011 0.00011 -0.00011 0.00008 0.00003 -0.00011 -0.00034 0.00014 -0.00005 0.00024 -0.00005 -0.00002 -0.00006 -0.00004 -0.00008 -0.00006 0.00000 0.00007 -0.00005 -0.00003 0.00008 -0.00002 0.00000 0.00004 -0.00002 0.00002 -0.00003 0.00010 -0.00003 -0.00011 0.00003 0.00011 -0.00010 -0.00001 -0.00006 -0.00001 0.00005 0.00006 -0.00003 -0.00004 -0.00004 0.00013 -0.00003 0.00000 -0.00002 -0.00017 0.00012 0.00004 -0.00031 -0.00004 0.00036 0.00011 0.00004 -0.00015 -0.00011 0.00014 0.00018 0.00014 0.00012 -0.00044 0.00079 -0.00095 -0.00001 -0.00018 0.00015 -0.00024 -0.00016 -0.00036 -0.00062 -0.00054 -0.00075 0.00011 -0.00058 0.00048 -0.00021 -0.00034 0.00041 -0.00174 0.00023 0.00079 0.00006 0.00244 -0.00133 0.00065 -0.00123 -0.00191 0.00185 -0.00035 -0.00045 -0.00032 -0.00031 -0.00041 -0.00027 -0.00044 -0.00054 -0.00041 -0.00063 -0.00060 -0.00059 -0.00068 -0.00065 -0.00064 -0.00053 -0.00050 -0.00049 0.00004 -0.00001 0.00003 0.00011 0.00006 0.00010 0.00006 0.00001 0.00006 -0.00069 -0.00067 -0.00074 -0.00070 -0.00069 -0.00076 -0.00074 -0.00072 -0.00080 -0.00026 -0.00036 -0.00032 -0.00021 -0.00031 -0.00028 -0.00024 -0.00034 -0.00030 -0.00013 0.00015 0.00018 -0.00041 0.00007 0.00001 -0.00057 -0.00033 -0.00053 0.00005 -0.00020 -0.00015 0.00011 0.00001 0.00000 0.00004 0.00018 0.00012 0.00017 0.00002 0.00006 0.00010 0.00002 0.00010 -0.00004 0.00008 0.00008 0.00007 0.00005 0.00010 0.00034 -0.00008 -0.00009 0.00052 -0.00019 0.00017 0.00003 0.00062 -0.00016 0.00027 -0.00049 0.00009 0.00010 0.00008 0.00011 0.00015 0.00010 0.00000 -0.00012 0.00005 0.00007 -0.00011 -0.00002 -0.00007 -0.00007 0.00004 0.00006 0.00006 -0.00020 0.00014 0.00035 -0.00011 -0.00024 0.00008 -0.00004 0.00016 0.00007 -0.00012 -0.00009 0.00003 0.00008 0.00012 -0.00028 0.00004 0.00001 0.00004 0.00039 -0.00036 -0.00004 0.00065 0.00001 -0.00066 -0.00007 0.00011 -0.00003 0.00052 -0.00007 -0.00007 -0.00048 -0.00047 0.00055 0.00005 0.00015 0.00000 0.00031 -0.00029 0.00096 0.00078 0.00115 0.00169 0.00151 0.00189 0.00030 0.00015 -0.00041 -0.00055 0.00006 0.00022 -0.00006 -0.00017 0.00036 0.00021 0.00117 -0.00081 -0.00041 -0.00030 -0.00113 0.00085 0.00031 0.00044 0.00023 0.00014 0.00027 0.00006 0.00043 0.00056 0.00035 0.00163 0.00164 0.00164 0.00179 0.00180 0.00181 0.00150 0.00151 0.00152 0.00054 0.00057 0.00069 0.00044 0.00047 0.00059 0.00050 0.00053 0.00066 0.00090 0.00083 0.00099 0.00083 0.00076 0.00092 0.00096 0.00088 0.00105 0.00069 0.00087 0.00082 0.00061 0.00079 0.00073 0.00069 0.00087 0.00081 -0.00049 0.00014 -0.00015 -0.00024 0.00001 0.00004 -0.00023 -0.00015 -0.00036 0.00017 -0.00022 0.00004 0.00012 0.00009 0.00006 0.00009 0.00020 0.00014 0.00017 0.00006 0.00010 0.00012 0.00007 0.00011 0.00007 0.00011 0.00012 0.00010 0.00009 0.00012 0.00027 0.00003 0.00003 0.00041 -0.00011 0.00020 -0.00008 0.00028 -0.00002 0.00022 -0.00026 0.00003 0.00009 0.00002 0.00006 0.00007 0.00004 0.00000 -0.00005 0.00000 0.00004 -0.00004 -0.00004 -0.00006 -0.00003 0.00002 0.00008 0.00003 -0.00010 0.00011 0.00024 -0.00009 -0.00013 -0.00003 -0.00005 0.00010 0.00006 -0.00007 -0.00003 0.00000 0.00003 0.00008 -0.00014 0.00001 0.00001 0.00001 0.00023 -0.00023 0.00001 0.00034 -0.00003 -0.00031 0.00004 0.00015 -0.00018 0.00040 0.00008 0.00011 -0.00034 -0.00035 0.00011 0.00084 -0.00080 -0.00001 0.00012 -0.00013 0.00072 0.00062 0.00079 0.00107 0.00097 0.00114 0.00041 -0.00043 0.00007 -0.00076 -0.00027 0.00063 -0.00180 0.00005 0.00116 0.00028 0.00361 -0.00214 0.00024 -0.00153 -0.00304 0.00271 -0.00004 -0.00002 -0.00009 -0.00017 -0.00014 -0.00021 -0.00001 0.00001 -0.00006 0.00099 0.00103 0.00105 0.00111 0.00115 0.00117 0.00098 0.00102 0.00103 0.00057 0.00055 0.00072 0.00055 0.00053 0.00069 0.00057 0.00055 0.00071 0.00021 0.00016 0.00025 0.00012 0.00007 0.00016 0.00022 0.00016 0.00025 0.00043 0.00052 0.00049 0.00040 0.00048 0.00045 0.00045 0.00054 0.00051 3.42726 2.58568 2.79844 2.78502 2.56943 1.93154 2.60305 2.56886 2.62312 2.54061 2.59248 2.55089 2.91909 2.91984 2.09703 2.09704 2.91029 2.09680 2.09620 2.92094 2.09766 2.09761 2.09289 2.09180 2.91728 2.09604 2.09608 2.09064 2.09065 2.08871 2.07654 2.08369 2.08371 2.04457 2.16868 2.09255 2.02193 1.99814 1.98253 1.96914 1.97137 1.90957 1.90956 1.90665 1.90645 1.85672 1.95716 1.90736 1.90867 1.91099 1.91080 1.86664 1.97448 1.90936 1.90949 1.90587 1.90579 1.85502 1.92774 1.90993 1.90674 1.92785 1.92930 1.86099 1.97083 1.90578 1.90578 1.91166 1.91140 1.85477 1.93796 1.93803 1.94500 1.87845 1.88081 1.88078 2.07639 2.03649 2.17031 2.08396 1.99429 2.20494 2.02153 2.02034 2.24131 1.81549 1.92795 1.92792 1.94196 1.94191 1.90746 -0.00026 -3.14112 -3.14155 1.05624 -1.05623 3.11053 -1.04667 0.98482 -0.03928 2.08671 -2.16499 -0.00274 3.13895 -3.13642 0.00527 -3.14045 0.00104 3.14124 -0.00118 3.14120 -0.00029 -3.14153 -0.00049 3.14134 0.00053 3.14142 0.00039 -3.14036 -1.01806 1.01986 -1.01251 1.10979 -3.13547 1.01524 3.13754 -1.10773 3.14071 1.01188 -1.01367 1.01122 -1.11761 3.14003 -1.01315 3.14122 1.11567 3.13656 1.02118 -1.03429 1.01634 -1.09904 3.12868 -1.02487 -3.14025 1.08746 3.14145 -1.01056 1.01061 -1.01096 1.12022 3.14138 1.01056 -3.14145 -1.12028 -1.04480 1.04449 3.14144 3.11051 -1.08337 1.01357 1.08288 -3.11101 -1.01406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000048 0.008830 0.001331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.708316e-06 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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 16 16 16 15 14 16 10 13 30 13 14 13 15 14 15 8 9 17 18 10 19 20 11 21 22 23 24 12 25 26 27 28 29 31 32 33 1.8139 1.3682 1.4809 1.4739 1.3597 1.0221 1.3776 1.3595 1.3883 1.3443 1.372 1.3499 1.5447 1.5451 1.1097 1.1097 1.54 1.1095 1.1092 1.5457 1.11 1.1099 1.1075 1.1069 1.5437 1.1091 1.1091 1.1063 1.1063 1.1052 1.0987 1.1026 1.1026 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 14 10 10 13 13 13 14 8 8 8 9 9 17 7 7 7 10 10 19 7 7 7 11 11 21 3 3 3 8 8 23 9 9 9 12 12 25 11 11 11 27 27 28 3 3 4 2 2 4 1 1 5 2 2 2 31 31 32 2 3 3 3 4 5 6 7 7 7 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 13 30 30 14 15 15 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 8 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 4 5 5 4 6 6 5 6 6 31 32 33 32 33 33 117.122 124.2627 119.8832 115.8525 114.4694 113.5914 112.8108 112.9656 109.4084 109.4046 109.2422 109.2279 106.3782 112.135 109.2836 109.3617 109.4915 109.4784 106.9528 113.1319 109.4018 109.4075 109.1971 109.1891 106.2833 110.4569 109.4244 109.2345 110.4625 110.5487 106.6286 112.9231 109.1873 109.1897 109.5344 109.5169 106.2705 111.0351 111.0365 111.4488 107.6268 107.7621 107.7601 118.9553 116.6956 124.3491 119.3828 114.2659 126.3512 115.823 115.7483 128.428 103.9965 110.4588 110.4556 111.2855 111.283 109.2834 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 16 16 14 14 14 13 13 13 30 30 30 10 10 30 30 14 14 13 13 15 15 13 13 15 15 14 14 9 9 9 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 9 9 9 25 25 25 26 26 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 16 16 16 10 10 10 10 10 10 13 13 13 13 13 13 14 14 13 13 15 15 14 14 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 4 6 31 32 33 8 23 24 8 23 24 4 5 4 5 3 5 2 6 3 4 1 6 2 4 1 5 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 3 23 24 3 23 24 3 23 24 12 25 26 12 25 26 12 25 26 27 28 29 27 28 29 27 28 -0.0627 -179.9272 -179.9969 60.5112 -60.5096 178.1788 -60.0055 56.3805 -2.3119 119.5038 -124.1102 -0.1801 179.873 -179.7074 0.3458 -179.9189 0.0235 180.0825 -0.0709 179.911 -0.0326 -180.2029 0.0947 179.9715 0.1181 180.1645 -0.1329 -179.9269 -58.3297 58.4384 -58.0026 63.5946 -179.6373 58.1698 179.767 -63.4649 179.8924 57.9175 -58.1388 57.8747 -64.1002 179.8434 -58.1049 179.9201 63.8638 179.6787 58.4776 -59.3017 58.2008 -63.0004 179.2204 -58.7534 -179.9546 62.2662 179.9795 -57.9097 57.8894 -57.931 64.1798 179.9789 57.8885 -180.0007 -64.2016 -59.8877 59.8154 179.9631 178.1966 -62.1003 58.0474 62.0185 -178.2785 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 227.5861999999999 AuxInfo=1/0/N:12,16,11,9,7,8,10,15,13,14,1,3,5,6,4,2/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:33ClONN2N2N2CCCCCCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s9;s11;s3s4s5;s2s4s6;s1s5s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.917374 0.000000 4.948140 4.658491 0.000000 4.389114 2.313856 2.345357 0.000000 2.603624 4.056393 2.345132 2.399577 0.000000 2.604207 2.313499 4.093113 2.399483 2.399506 0.000000 8.760235 7.227269 3.814067 5.274031 6.156938 7.571675 0.000000 7.360652 6.496902 2.444113 4.317034 4.769837 6.438618 1.532823 0.000000 9.865381 8.723398 4.969612 6.695996 7.286181 8.920062 1.530998 2.526818 0.000000 6.289353 4.971447 1.442896 2.816681 3.700067 5.039519 2.546537 1.526494 3.897187 0.000000 11.257532 9.660281 6.320174 7.807348 8.660475 10.122837 2.557895 3.907669 1.530099 5.102713 0.000000 12.395765 11.110629 7.518311 9.182642 9.827021 11.445868 3.920224 5.077976 2.552344 6.416921 1.520973 0.000000 3.838913 3.522981 1.386231 1.354602 1.354630 2.706881 5.028277 3.773313 6.287065 2.495063 7.574132 8.831587 0.000000 3.820246 1.375397 3.538247 1.342683 2.680998 1.342751 6.609497 5.649958 8.037731 4.157834 9.133393 10.518651 2.266536 0.000000 1.708080 3.503309 3.538137 2.681034 1.342701 1.342803 7.288661 5.980835 8.504299 4.761487 9.826418 11.049821 2.266584 2.244156 0.000000 6.173186 1.420353 4.782752 2.614550 4.860557 3.595917 6.591174 6.145652 8.118229 4.667943 8.876995 10.369601 3.969064 2.378173 4.621415 0.000000 9.008656 7.129686 4.136204 5.323858 6.426521 7.659651 1.096421 2.164093 2.163184 2.802118 2.805106 4.235504 5.237511 6.626208 7.484947 6.392590 0.000000 8.929032 7.011417 4.089691 5.226804 6.357413 7.558378 1.096636 2.162670 2.159698 2.761870 2.783969 4.189769 5.162881 6.519779 7.399783 6.271908 1.765644 0.000000 7.388381 6.967182 2.695751 4.743078 4.865818 6.706757 2.162609 1.097470 2.768305 2.157126 4.202745 5.222202 4.035811 6.034712 6.125442 6.717760 2.498716 3.067684 0.000000 7.327119 6.908835 2.664625 4.691956 4.812555 6.643846 2.160770 1.097803 2.727271 2.153317 4.160713 5.143312 3.986452 5.976090 6.065144 6.667514 3.067147 2.523951 1.758266 0.000000 9.895533 9.093905 5.105466 6.990665 7.358183 9.128084 2.159150 2.755404 1.096959 4.192608 2.154852 2.800336 6.457915 8.326042 8.617149 8.574751 2.504157 3.064009 2.542402 3.047200 0.000000 9.798065 8.988252 5.045684 6.900485 7.273901 9.023550 2.155951 2.734895 1.097169 4.149235 2.152410 2.755849 6.376483 8.224839 8.520477 8.476146 3.064103 2.507694 3.080951 2.475322 1.760959 0.000000 6.570514 4.761570 2.088102 2.828671 4.068706 5.101394 2.792377 2.155332 4.216370 1.096502 5.267833 6.654107 2.818674 4.111627 4.990460 4.322652 2.600555 3.104677 2.492816 3.059039 4.410845 4.712336 0.000000 6.545853 4.687881 2.086915 2.766288 4.049165 5.051262 2.760583 2.152181 4.165896 1.096778 5.200708 6.563316 2.787125 4.049358 4.957280 4.240667 3.120049 2.521759 3.059742 2.505238 4.706375 4.320838 1.772200 0.000000 11.493472 9.636917 6.557058 7.886813 8.894261 10.235253 2.808166 4.223732 2.157033 5.273302 1.096413 2.144617 7.756307 9.192893 10.016024 8.780013 2.609703 3.139283 4.406693 4.719959 2.485842 3.057435 5.208426 5.441533 0.000000 11.377955 9.477222 6.477513 7.756292 8.792070 10.095636 2.766296 4.184155 2.157380 5.196977 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 1.22401 0.97473 1.00924 1.10038 0.89217 1.79406 1.79340 1.80114 0.22719 0.22727 0.22740 0.82196 0.81323 0.90336 0.72697 0.71380 0.93227 1.13229 0.85939 0.95065 0.86003 1.19139 0.98404 1.27932 0.33959 0.13452 0.45463 1.15910 0.83120 0.82400 0.69772 0.95322 0.98968 1.18538 0.08942 0.14898 0.46069 1.15958 0.83045 0.87856 0.70535 1.02662 1.03452 0.93131 0.08549 0.12117 0.33285 1.15963 0.83042 0.88087 0.70462 0.92803 1.12561 0.91933 -0.10983 0.25969 0.30054 1.15965 0.83039 0.88506 0.70393 1.13339 0.92084 0.91633 0.23732 -0.14377 0.28990 1.17426 0.81422 0.72539 0.60471 0.86482 0.88337 0.92727 0.04323 0.13306 0.19883 1.17424 0.81418 0.72237 0.62585 0.86361 0.88849 0.92965 0.06299 0.16524 0.20672 1.17427 0.81422 0.72632 0.59842 0.86484 0.88504 0.92322 0.03582 0.13713 0.19214 1.17425 0.81424 0.73441 0.60147 0.82430 0.87005 0.96810 0.03572 0.08439 0.23290 1.17426 0.81426 0.72578 0.59015 0.86342 0.88777 0.92426 0.04360 0.14495 0.20075 1.17422 0.81434 0.72658 0.67091 0.88805 0.91207 0.92365 0.15636 0.20274 0.22843 1.17437 0.81433 0.78717 0.20036 0.88301 0.88733 0.79062 -0.01288 0.19551 0.18549 1.17435 0.81426 0.79001 0.21763 0.90217 0.83727 0.80173 0.21505 -0.01456 0.18351 1.17431 0.81425 0.77869 0.46150 0.88711 0.88750 0.80994 0.16691 0.14103 0.22454 1.17427 0.81432 0.75254 0.65098 0.84002 0.84451 0.98476 0.11483 0.14418 0.19923 0.51828 0.27971 0.51807 0.28444 0.51795 0.26599 0.51755 0.26846 0.51871 0.28617 0.51854 0.29066 0.51750 0.25152 0.51681 0.25253 0.51934 0.27951 0.51928 0.28159 0.51539 0.27258 0.51546 0.27236 0.51560 0.26399 0.49375 0.17127 0.51613 0.24505 0.51428 0.25241 0.51429 0.25286 6.3652 -1.5382 0.2007 6.5515 -124.6034 -99.7090 -101.7701 3.3954 -0.2418 0.1243 -15.9092 8.9852 6.9240 3.3954 -0.2418 0.1243 146.4943 -78.6238 1.9465 7.2756 -9.0914 4.5673 5.3775 -14.4346 1.0187 1.0713 -10274.2303 -1390.4933 -149.8690 55.2758 -1.6976 294.5035 5.4016 -1.0649 3.0903 -1882.1670 -1606.8605 -272.8562 2.2326 -0.2015 69.9794 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 0 227.5861999999999 AuxInfo=1/0/N:12,16,11,9,7,8,10,15,13,14,1,3,5,6,4,2/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:33ClONN2N2N2CCCCCCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s9;s11;s3s4s5;s2s4s6;s1s5s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.990524 0.000000 5.025592 4.708693 0.000000 4.519116 2.354861 2.357989 0.000000 2.687343 4.092501 2.339249 2.446074 0.000000 2.690653 2.301590 4.106748 2.437542 2.425920 0.000000 8.880388 7.377143 3.854884 5.334001 6.193844 7.651249 0.000000 7.457796 6.615561 2.475957 4.365860 4.789056 6.496089 1.544650 0.000000 10.013282 8.894220 5.051869 6.785888 7.357699 9.028680 1.545065 2.575959 0.000000 6.412196 5.077087 1.473893 2.856423 3.735993 5.100341 2.559284 1.539952 3.944325 0.000000 11.410739 9.822355 6.397040 7.882385 8.731992 10.225723 2.579277 3.959293 1.545665 5.138543 0.000000 12.575597 11.302724 7.626913 9.290697 9.928900 11.580384 3.957872 5.151004 2.575051 6.481953 1.543723 0.000000 3.959233 3.570771 1.359679 1.377594 1.388283 2.747333 5.049392 3.781618 6.344321 2.505507 7.624222 8.914157 0.000000 3.940648 1.368213 3.556013 1.359463 2.725534 1.371995 6.688996 5.712082 8.145254 4.213375 9.228438 10.646445 2.301596 0.000000 1.813887 3.499713 3.524708 2.705244 1.344341 1.349852 7.326984 6.000292 8.575995 4.791610 9.895654 11.150967 2.286577 2.267259 0.000000 6.333160 1.480949 4.919521 2.713654 4.983982 3.660146 6.809326 6.344433 8.353891 4.843505 9.089347 10.613288 4.090638 2.431604 4.698838 0.000000 9.095992 7.234251 4.146929 5.337566 6.431030 7.696491 1.109669 2.180933 2.179144 2.786792 2.806142 4.245324 5.221284 6.658975 7.485381 6.559131 0.000000 9.092356 7.198222 4.151041 5.314405 6.429108 7.676056 1.109661 2.180877 2.178952 2.788056 2.807722 4.246054 5.213547 6.632058 7.475268 6.515566 1.776834 0.000000 7.444474 7.067386 2.713076 4.780880 4.854988 6.738732 2.179195 1.109506 2.806399 2.177763 4.247270 5.269650 4.026651 6.080389 6.116389 6.908897 2.532734 3.095399 0.000000 7.437816 7.027768 2.717108 4.752360 4.850163 6.712734 2.179956 1.109170 2.808346 2.177344 4.250158 5.272523 4.014125 6.048189 6.101562 6.864943 3.095854 2.532794 1.782954 0.000000 10.004451 9.239174 5.173619 7.063185 7.402036 9.207449 2.181444 2.805310 1.109981 4.236629 2.179316 2.801336 6.495367 8.410889 8.659394 8.794812 2.536062 3.095593 2.578193 3.134100 0.000000 10.003393 9.211483 5.178805 7.046666 7.402469 9.191763 2.181487 2.807122 1.109941 4.238606 2.179182 2.800859 6.490796 8.390560 8.652525 8.762302 3.095746 2.534303 3.134850 2.582445 1.776206 0.000000 6.695003 4.854815 2.117670 2.850806 4.106075 5.154339 2.804842 2.188692 4.247783 1.107468 5.271477 6.676403 2.824912 4.152426 5.017623 4.475222 2.574061 3.127128 2.542218 3.100987 4.444375 4.786446 0.000000 6.677925 4.795685 2.114808 2.799015 4.090901 5.113884 2.812432 2.189339 4.254117 1.106871 5.281251 6.684813 2.799181 4.101091 4.990961 4.409704 3.135972 2.584040 3.101604 2.537960 4.790139 4.449175 1.775733 0.000000 11.575417 9.712182 6.573603 7.881324 8.898037 10.255918 2.805494 4.245054 2.178549 5.252260 1.109118 2.181337 7.735497 9.203179 10.009699 8.900499 2.575087 3.130139 4.435900 4.782118 2.532980 3.093209 5.149134 5.457397 0.000000 11.574293 9.685558 6.577485 7.866264 8.898189 10.241586 2.805377 4.246111 2.178591 5.253635 1.109134 2.181123 7.731434 9.184339 10.003532 8.868078 3.127191 2.576678 4.780572 4.440365 3.093353 2.533031 5.446644 5.160711 1.774721 0.000000 12.610215 11.587883 7.752652 9.519740 10.004035 11.746819 4.282291 5.311275 2.843214 6.703357 2.198379 1.106264 9.059110 10.871988 11.250967 10.967888 4.811331 4.469497 5.493814 5.198518 3.165477 2.616090 7.067014 6.846077 3.108064 2.547244 0.000000 12.610734 11.610259 7.748906 9.532086 10.003420 11.759124 4.282156 5.309969 2.842677 6.701994 2.198406 1.106276 9.062239 10.887846 11.256075 10.994398 4.469999 4.811890 5.194150 5.494501 2.615984 3.163973 6.838759 7.073641 2.548063 3.107955 1.785738 0.000000 13.544892 11.996760 8.555506 10.084583 10.879232 12.426287 4.775986 6.090290 3.537757 7.333810 2.202819 1.105232 9.808044 11.429132 12.069518 11.205130 4.931596 4.933179 6.257861 6.261245 3.816976 3.816893 7.451334 7.461402 2.527692 2.527955 1.786436 1.786424 0.000000 4.997965 5.569786 1.022109 3.260180 2.450121 4.631268 4.109837 2.582473 5.057033 2.172147 6.516045 7.597428 2.026189 4.327402 3.779562 5.898710 4.528871 4.547834 2.546852 2.578759 5.039062 5.058638 2.883952 2.903175 6.784569 6.798957 7.641658 7.628187 8.594194 0.000000 7.034779 2.046331 6.017124 3.782156 5.959527 4.347579 7.772644 7.397014 9.315170 5.913656 9.959614 11.496129 5.152909 3.291651 5.521661 1.098715 7.471966 7.424812 7.972523 7.925745 9.783276 9.747028 5.503181 5.438402 9.723980 9.687207 11.877128 11.907518 12.030004 6.992401 0.000000 6.589909 2.133196 4.660788 2.688827 5.008905 4.014863 6.284231 5.896045 7.820096 4.439477 8.519750 10.042850 3.996459 2.740849 4.900382 1.102626 5.888068 6.110615 6.362209 6.567079 8.182424 8.343764 3.850109 4.182042 8.228962 8.388955 10.485619 10.357401 10.620576 5.648768 1.817285 0.000000 6.592291 2.133165 4.661765 2.689636 5.010216 4.015520 6.274508 5.883092 7.801981 4.441253 8.505449 10.022594 3.997735 2.740795 4.901114 1.102639 6.149398 5.839332 6.592062 6.300380 8.353630 8.128001 4.254006 3.791946 8.410766 8.186577 10.307838 10.488004 10.603036 5.651470 1.817268 1.798502 0.000000 0.8508484 0.1352017 0.1172730 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= 188 188 189 189 189 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 44937 LenC2= 7377 LenP2D= 23340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.48D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 185 185 186 186 186 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1144.18559271281 -1144.24784756666 -0.062254853851 -1144.54036234219 -0.292514775527 -1144.54789478778 -0.007532445594 -1144.55929412141 -0.011399333628 -1144.56035845291 -0.001064331503 -1144.56041634657 -0.000057893656 -1144.56042536084 -0.000009014278 -1144.56055155868 -0.000126197832 -1144.56055066237 0.000000896305 -1144.56055185106 -0.000001188687 -1144.56055188925 -0.000000038196 -1144.56055191438 -0.000000025130 -1144.56055191509 -0.000000000708 -1144.56055191519 -0.000000000093 -1144.56055191517 0.000000000021 -1144.56055192 16 1.140972227509e+03 -4.987518532952e+03 1.552112731005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.50425563e+00 -6.05160573e-01 7.89495729e-02 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 17 8 7 7 7 7 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 -0.031713120 0.032473465 -0.001051104 -0.028425360 0.020512141 -0.000835283 -0.030714534 0.002575241 -0.001132721 0.009650576 -0.008826746 0.000364573 -0.004664879 0.019023125 -0.000184591 -0.018701986 -0.002896530 -0.000580688 -0.001079537 0.006662853 0.000038716 -0.001129513 -0.000645834 -0.000092075 0.001725006 -0.003844672 -0.000300920 0.008774371 -0.006009497 -0.000048722 -0.002630899 -0.001457590 0.000241093 0.002575167 0.000637470 0.000201356 0.040998566 0.005837676 0.001621634 0.004504770 -0.023635643 -0.000119941 0.022980191 -0.017680894 0.000781039 0.017210038 -0.023748921 0.000512510 -0.000193490 -0.005283551 0.006003768 -0.000687272 -0.005510048 -0.005681579 0.001031355 0.004426581 0.006542457 0.000910255 0.004040890 -0.006595171 0.000699754 0.005751371 0.005901416 0.000001349 0.005339969 -0.006225333 -0.001265042 -0.006442908 0.004542241 -0.001582572 -0.006130571 -0.003784693 -0.000965982 -0.005538540 0.006130625 -0.002222421 -0.006135837 -0.005271983 0.001280799 0.004555296 -0.005806734 0.002422411 0.005333999 0.004975804 0.006807445 -0.002986333 -0.000316928 -0.001175306 0.007254014 -0.000050410 -0.008206581 -0.001884109 -0.000287395 0.006833972 0.002117711 0.002358470 0.006952471 0.002116423 -0.001849430 0.040998566 0.010250053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1144.57328687343 -1144.57332077210 -0.000033898667 -1144.57331991303 0.000000859067 -1144.57332113644 -0.000001223408 -1144.57332116179 -0.000000025348 -1144.57332116808 -0.000000006288 -1144.57332116927 -0.000000001193 -1144.57332116940 -0.000000000136 -1144.57332116941 -0.000000000004 -1144.57332117 9 1.140076521521e+03 -4.952278285300e+03 1.535129225399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 Cl O N N N N 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 0.073587 -0.185852 -0.339380 -0.105909 0.001082 0.066962 -0.369148 -0.453353 -0.351427 -0.339842 -0.369185 -0.697337 0.094681 0.078590 -0.345778 -0.519654 0.202018 0.197490 0.216068 0.213994 0.195122 0.190799 0.230979 0.230659 0.201149 0.199121 0.212032 0.212179 0.220405 0.334975 0.238816 0.233301 0.232854 0.00000 -14.01629 -10.04286 -10.03017 -10.02926 -9.95794 -9.95031 -9.91642 -9.90727 -9.89993 -9.89838 -9.88728 -9.18034 -7.00631 -6.99291 -6.99128 -1.01483 -0.95872 -0.89427 -0.84543 -0.82560 -0.76376 -0.74348 -0.70865 -0.67652 -0.66096 -0.61164 -0.60119 -0.57741 -0.54926 -0.52808 -0.52334 -0.50876 -0.46606 -0.45402 -0.44259 -0.44041 -0.42056 -0.40610 -0.40574 -0.38858 -0.38703 -0.37875 -0.36505 -0.35142 -0.34563 -0.33889 -0.32750 -0.32264 -0.31949 -0.30975 -0.30116 -0.29551 -0.28700 -0.28621 -0.26786 -0.25941 -0.25064 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H 1S 2S 33 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74385 1.22399 0.97499 1.00974 1.09786 0.90631 1.79331 1.79235 1.80148 0.22783 0.22793 0.22778 0.80533 0.79274 0.90277 0.76402 0.74658 0.95939 1.13237 0.85930 0.95565 0.87490 1.17881 0.97262 1.27370 0.35718 0.14019 0.45654 1.15911 0.83118 0.82499 0.70310 0.95705 0.98845 1.17716 0.08378 0.15774 0.45326 1.15964 0.83043 0.87808 0.72677 1.01220 1.01936 0.93445 0.09135 0.12999 0.34034 1.15971 0.83037 0.88387 0.72417 0.92099 1.10329 0.92152 -0.10109 0.25939 0.30893 1.15973 0.83033 0.88882 0.72588 1.11583 0.90926 0.91581 0.23996 -0.13677 0.29753 1.17430 0.81424 0.72367 0.61934 0.85753 0.87702 0.92008 0.04295 0.13685 0.18896 1.17428 0.81421 0.72121 0.63856 0.85586 0.88268 0.92461 0.06339 0.16001 0.20681 1.17431 0.81424 0.72477 0.61423 0.85590 0.87843 0.91669 0.03868 0.13616 0.19519 1.17432 0.81425 0.73379 0.62078 0.80772 0.86092 0.96387 0.04048 0.08953 0.22811 1.17431 0.81428 0.72429 0.60841 0.85295 0.87915 0.91789 0.04518 0.14394 0.19502 1.17426 0.81436 0.72483 0.68525 0.87853 0.90449 0.91724 0.15842 0.20575 0.23042 1.17442 0.81433 0.78801 0.21310 0.88215 0.87459 0.78528 -0.01527 0.18149 0.18907 1.17441 0.81427 0.79134 0.23063 0.89029 0.83326 0.79255 0.20997 -0.01666 0.18829 1.17442 0.81428 0.77128 0.50213 0.86508 0.86467 0.79389 0.16173 0.13468 0.22297 1.17438 0.81429 0.75372 0.67305 0.84956 0.79802 0.97990 0.12681 0.13257 0.19880 0.51302 0.29348 0.51302 0.29329 0.51252 0.27699 0.51247 0.27437 0.51323 0.29741 0.51324 0.29704 0.51229 0.25531 0.51212 0.25402 0.51399 0.29014 0.51398 0.29014 0.51081 0.27840 0.51081 0.27846 0.51118 0.27026 0.48842 0.17086 0.51280 0.24773 0.51018 0.25124 0.51021 0.25144 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 Cl O N N N N 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 0.001746 -0.201257 -0.335822 -0.122626 -0.011146 0.053605 -0.354951 -0.441619 -0.348596 -0.333779 -0.355431 -0.693553 0.112827 0.091655 -0.305114 -0.501089 0.193503 0.193689 0.210493 0.213161 0.189361 0.189721 0.232397 0.233861 0.195867 0.195881 0.210794 0.210738 0.218564 0.340723 0.239472 0.238575 0.238352 0.00000 2.83243667e+00 -9.25427851e-01 -2.80097923e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1993 -2.3522 -0.0071 7.5739 -127.8800 -98.9568 -102.3757 7.3675 0.2388 -0.0055 -18.1425 10.7807 7.3618 7.3675 0.2388 -0.0055 179.2433 -92.0590 -4.8017 7.7587 -24.5212 -2.2992 7.6889 -15.8039 -1.5483 0.4537 -10613.7144 -1439.4214 -148.7050 128.2145 41.7692 330.8211 -4.2140 35.0567 -4.5271 -1941.9867 -1661.4067 -284.6906 -0.7481 12.8499 70.1775 0 -1144.5733212 5.848E-9 8.629E-5 -13.4884992,8.0152023,5.4732969,5.477529,0.1775345,-0.0041262 C01 [X(C10H17Cl1N4O1)] 2.8324367 -0.9254279 -0.002801 @ 0.000087232 -0.000083603 -0.000131527 0.000035405 -0.000047964 -0.000081240 0.000042912 -0.000015460 0.000069128 -0.000079582 0.000110347 0.000000567 0.000224232 -0.000042131 -0.000106252 0.000100867 -0.000113029 -0.000240995 -0.000010146 -0.000020978 -0.000008027 0.000033352 0.000002011 0.000014718 0.000037983 0.000000825 -0.000012849 -0.000147359 0.000052941 0.000011437 -0.000034093 0.000013790 -0.000004040 -0.000020753 0.000019536 0.000009791 -0.000008757 -0.000001258 -0.000185971 -0.000015021 0.000023481 0.000220337 -0.000253560 0.000134577 0.000488235 -0.000088319 0.000106348 -0.000005940 -0.000001158 -0.000018767 0.000043462 0.000001392 -0.000042567 -0.000036784 0.000000859 0.000034972 0.000059185 0.000002946 0.000048946 -0.000064037 -0.000000748 0.000035258 0.000054635 -0.000006804 0.000048794 -0.000047659 -0.000000354 -0.000043339 0.000028422 0.000020897 -0.000045995 -0.000042168 0.000004020 -0.000032928 0.000052130 0.000001000 -0.000044448 -0.000045507 0.000002859 0.000041883 -0.000044377 0.000010418 0.000036043 0.000042588 0.000048616 -0.000043467 -0.000002171 -0.000031878 0.000040053 -0.000034558 -0.000011674 -0.000108803 -0.000002817 0.000026616 -0.000018295 0.000022159 0.000028598 -0.000026775 -0.000019875 227.5861999999999 AuxInfo=1/0/N:12,16,11,9,7,8,10,15,13,14,1,3,5,6,4,2/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:33ClONN2N2N2CCCCCCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s9;s11;s3s4s5;s2s4s6;s1s5s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000035006 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H17ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.5861999999999 0 1 AuxInfo=1/0/N:12,16,11,9,7,8,10,15,13,14,1,3,5,6,4,2/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:33ClONN2N2N2CCCCCCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s9;s11;s3s4s5;s2s4s6;s1s5s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6197.inp" -scrdir="/scratch/" chk=000035006-Freq.chk nprocshared=8 mem=31GB #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 000035006 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 35 16 14 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 2 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 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| 0.000491 0.000092 0.077031 0.029886 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.411504e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1132.4992114187 202 464 202 65 65 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 33 33 33 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 0 227.5861999999999 AuxInfo=1/0/N:12,16,11,9,7,8,10,15,13,14,1,3,5,6,4,2/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:33ClONN2N2N2CCCCCCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s9;s11;s3s4s5;s2s4s6;s1s5s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.990524 0.000000 5.025592 4.708693 0.000000 4.519116 2.354861 2.357989 0.000000 2.687343 4.092501 2.339249 2.446074 0.000000 2.690653 2.301590 4.106748 2.437541 2.425920 0.000000 8.880388 7.377144 3.854884 5.334001 6.193845 7.651249 0.000000 7.457797 6.615562 2.475958 4.365860 4.789057 6.496090 1.544650 0.000000 10.013281 8.894220 5.051869 6.785887 7.357700 9.028679 1.545065 2.575958 0.000000 6.412196 5.077088 1.473894 2.856423 3.735993 5.100341 2.559284 1.539953 3.944325 0.000000 11.410739 9.822356 6.397041 7.882385 8.731993 10.225723 2.579277 3.959293 1.545665 5.138544 0.000000 12.575597 11.302725 7.626913 9.290697 9.928900 11.580384 3.957872 5.151004 2.575051 6.481953 1.543722 0.000000 3.959233 3.570772 1.359679 1.377594 1.388283 2.747333 5.049392 3.781619 6.344321 2.505508 7.624223 8.914157 0.000000 3.940648 1.368214 3.556013 1.359462 2.725534 1.371995 6.688996 5.712082 8.145254 4.213375 9.228438 10.646444 2.301596 0.000000 1.813887 3.499713 3.524708 2.705244 1.344341 1.349852 7.326984 6.000293 8.575995 4.791610 9.895654 11.150967 2.286577 2.267259 0.000000 6.333160 1.480948 4.919521 2.713654 4.983981 3.660145 6.809327 6.344433 8.353891 4.843505 9.089347 10.613289 4.090638 2.431604 4.698837 0.000000 9.095992 7.234252 4.146929 5.337567 6.431031 7.696491 1.109669 2.180932 2.179142 2.786792 2.806142 4.245323 5.221285 6.658975 7.485381 6.559132 0.000000 9.092356 7.198222 4.151041 5.314405 6.429108 7.676055 1.109661 2.180876 2.178952 2.788055 2.807723 4.246055 5.213546 6.632058 7.475267 6.515566 1.776834 0.000000 7.444474 7.067387 2.713077 4.780880 4.854989 6.738732 2.179195 1.109506 2.806398 2.177764 4.247270 5.269650 4.026651 6.080389 6.116390 6.908898 2.532734 3.095399 0.000000 7.437816 7.027770 2.717108 4.752361 4.850164 6.712734 2.179957 1.109171 2.808346 2.177345 4.250158 5.272523 4.014126 6.048189 6.101563 6.864944 3.095854 2.532794 1.782954 0.000000 10.004451 9.239175 5.173620 7.063185 7.402037 9.207449 2.181444 2.805310 1.109981 4.236629 2.179316 2.801335 6.495367 8.410889 8.659394 8.794813 2.536062 3.095593 2.578193 3.134100 0.000000 10.003392 9.211483 5.178805 7.046665 7.402468 9.191763 2.181487 2.807121 1.109941 4.238606 2.179183 2.800859 6.490796 8.390559 8.652525 8.762302 3.095745 2.534303 3.134849 2.582444 1.776205 0.000000 6.695003 4.854816 2.117670 2.850806 4.106076 5.154340 2.804841 2.188691 4.247782 1.107467 5.271477 6.676403 2.824913 4.152426 5.017623 4.475222 2.574061 3.127127 2.542218 3.100987 4.444375 4.786445 0.000000 6.677924 4.795685 2.114808 2.799015 4.090901 5.113884 2.812433 2.189339 4.254116 1.106871 5.281252 6.684813 2.799181 4.101091 4.990961 4.409704 3.135973 2.584040 3.101604 2.537960 4.790139 4.449174 1.775733 0.000000 11.575417 9.712182 6.573603 7.881323 8.898037 10.255917 2.805493 4.245053 2.178548 5.252260 1.109118 2.181337 7.735497 9.203179 10.009699 8.900499 2.575086 3.130139 4.435899 4.782117 2.532980 3.093208 5.149133 5.457397 0.000000 11.574293 9.685559 6.577485 7.866264 8.898190 10.241586 2.805377 4.246110 2.178591 5.253635 1.109134 2.181123 7.731434 9.184338 10.003532 8.868079 3.127191 2.576678 4.780572 4.440365 3.093353 2.533032 5.446643 5.160711 1.774721 0.000000 12.610215 11.587884 7.752652 9.519741 10.004035 11.746819 4.282291 5.311275 2.843215 6.703357 2.198378 1.106264 9.059111 10.871988 11.250967 10.967889 4.811330 4.469497 5.493814 5.198518 3.165477 2.616091 7.067014 6.846078 3.108064 2.547244 0.000000 12.610734 11.610259 7.748907 9.532086 10.003421 11.759124 4.282156 5.309969 2.842678 6.701994 2.198406 1.106277 9.062240 10.887845 11.256075 10.994399 4.469999 4.811890 5.194150 5.494501 2.615983 3.163974 6.838759 7.073641 2.548063 3.107956 1.785738 0.000000 13.544892 11.996760 8.555506 10.084583 10.879232 12.426286 4.775985 6.090289 3.537757 7.333810 2.202818 1.105232 9.808044 11.429132 12.069518 11.205130 4.931595 4.933179 6.257860 6.261244 3.816976 3.816893 7.451333 7.461402 2.527692 2.527954 1.786435 1.786424 0.000000 4.997965 5.569787 1.022109 3.260180 2.450122 4.631269 4.109837 2.582473 5.057032 2.172148 6.516045 7.597428 2.026189 4.327402 3.779563 5.898710 4.528871 4.547833 2.546852 2.578759 5.039062 5.058638 2.883952 2.903175 6.784569 6.798957 7.641658 7.628187 8.594193 0.000000 7.034779 2.046331 6.017125 3.782157 5.959528 4.347579 7.772644 7.397015 9.315170 5.913656 9.959614 11.496129 5.152910 3.291652 5.521661 1.098715 7.471967 7.424812 7.972524 7.925746 9.783277 9.747028 5.503182 5.438402 9.723980 9.687207 11.877129 11.907518 12.030004 6.992402 0.000000 6.589909 2.133196 4.660787 2.688827 5.008905 4.014863 6.284231 5.896045 7.820095 4.439476 8.519750 10.042849 3.996459 2.740849 4.900382 1.102627 5.888068 6.110615 6.362209 6.567079 8.182424 8.343763 3.850109 4.182042 8.228962 8.388954 10.485619 10.357401 10.620575 5.648769 1.817286 0.000000 6.592291 2.133165 4.661764 2.689636 5.010215 4.015519 6.274507 5.883092 7.801980 4.441252 8.505449 10.022593 3.997735 2.740794 4.901114 1.102640 6.149398 5.839331 6.592062 6.300380 8.353630 8.128001 4.254006 3.791945 8.410765 8.186577 10.307838 10.488004 10.603036 5.651469 1.817269 1.798502 0.000000 C10H17ClN4O 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 0 227.5861999999999 AuxInfo=1/0/N:12,16,11,9,7,8,10,15,13,14,1,3,5,6,4,2/CRV:8.3,9.3,10.3,13.2,14.2,15.2/rA:33ClONN2N2N2CCCCCCC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s3s8;s9;s11;s3s4s5;s2s4s6;s1s5s6;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8508484 0.1352017 0.1172730 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= 9045 NPrTT= 44937 LenC2= 7377 LenP2D= 23340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.48D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 185 186 186 187 187 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1144.22368211443 -1144.26352569321 -0.039843578775 -1144.54622428829 -0.282698595081 -1144.55559612588 -0.009371837587 -1144.57094444333 -0.015348317454 -1144.57301183569 -0.002067392354 -1144.57313785428 -0.000126018596 -1144.57315320361 -0.000015349330 -1144.57315542996 -0.000002226347 -1144.57331127088 -0.000155840922 -1144.57331129008 -0.000000019200 -1144.57331132147 -0.000000031388 -1144.57331146683 -0.000000145366 -1144.57331147665 -0.000000009816 -1144.57331147771 -0.000000001061 -1144.57331147775 -0.000000000035 -1144.57331147775 0.000000000000 -1144.57331148 17 1.140076676063e+03 -4.952278680505e+03 1.535129481546e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523560. IVT= 144192 IEndB= 144192 NGot= 4160749568 MDV= 3950408621 LenX= 3950408621 LenY= 3950367376 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749032 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389181. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.90D-15 1.00D-09 XBig12= 3.03D+02 1.12D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.90D-15 1.00D-09 XBig12= 1.64D+02 3.14D+00. 99 vectors produced by pass 2 Test12= 8.90D-15 1.00D-09 XBig12= 7.78D-01 1.81D-01. 98 vectors produced by pass 3 Test12= 8.90D-15 1.00D-09 XBig12= 1.08D-03 4.19D-03. 57 vectors produced by pass 4 Test12= 8.90D-15 1.00D-09 XBig12= 2.18D-07 4.18D-05. 12 vectors produced by pass 5 Test12= 8.90D-15 1.00D-09 XBig12= 1.61D-11 3.69D-07. 2 vectors produced by pass 6 Test12= 8.90D-15 1.00D-09 XBig12= 4.12D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 466 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.350 -8.473 165.912 -0.497 -0.048 91.116 327.486 -3.206 303.278 -1.509 -0.490 150.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1144.700S Mon May 8 13:54:56 2017 -100.70129 -18.81803 -14.04726 -14.01994 -14.01957 -14.01628 -10.04286 -10.03017 -10.02925 -9.95795 -9.95030 -9.91641 -9.90727 -9.89993 -9.89837 -9.88728 -9.18034 -7.00631 -6.99291 -6.99128 -1.01483 -0.95872 -0.89427 -0.84543 -0.82560 -0.76376 -0.74348 -0.70865 -0.67652 -0.66096 -0.61164 -0.60118 -0.57741 -0.54926 -0.52808 -0.52334 -0.50876 -0.46606 -0.45401 -0.44259 -0.44041 -0.42056 -0.40610 -0.40573 -0.38858 -0.38703 -0.37875 -0.36505 -0.35142 -0.34563 -0.33889 -0.32750 -0.32264 -0.31949 -0.30975 -0.30116 -0.29551 -0.28699 -0.28621 -0.26786 -0.25941 -0.25064 -0.23451 -0.22734 -0.22291 -0.07298 -0.06187 -0.01157 0.03830 0.05037 0.05876 0.06706 0.07765 0.08345 0.09358 0.10120 0.10838 0.12805 0.13394 0.13760 0.14218 0.14931 0.15916 0.16215 0.16849 0.16874 0.17040 0.17744 0.18213 0.18566 0.19443 0.20151 0.20637 0.20790 0.20901 0.22317 0.22977 0.24104 0.24153 0.24662 0.26311 0.26704 0.27038 0.27488 0.27829 0.29033 0.29300 0.30084 0.30702 0.31550 0.31754 0.32600 0.34054 0.34727 0.35303 0.35952 0.36138 0.36825 0.38879 0.40770 0.42217 0.42370 0.43007 0.44871 0.46930 0.47232 0.48448 0.49233 0.52091 0.52779 0.54167 0.55193 0.57970 0.58202 0.61529 0.62612 0.62719 0.63908 0.69402 0.69944 0.70584 0.70750 0.72660 0.76371 0.76834 0.77708 0.78069 0.80315 0.82859 0.83124 0.85862 0.88038 0.89043 0.92780 0.95260 0.97527 0.98030 0.98209 0.99590 1.04089 1.04690 1.04849 1.06480 1.07624 1.08151 1.08536 1.10999 1.12391 1.12683 1.13832 1.16433 1.16610 1.18372 1.22282 1.23878 1.30436 1.34408 1.39280 1.42048 1.46698 1.51276 1.71613 5.87877 5.90102 5.90880 8.82292 22.37143 22.41751 22.42489 22.48267 22.50526 22.54878 22.59297 22.63035 22.65705 22.66719 31.45668 31.48377 31.51835 31.52568 41.50818 217.72647 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 Cl O N N N N 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 0.001747 -0.201260 -0.335803 -0.122627 -0.011139 0.053606 -0.354970 -0.441586 -0.348607 -0.333737 -0.355417 -0.693561 0.112809 0.091668 -0.305129 -0.501136 0.193510 0.193697 0.210489 0.213156 0.189370 0.189729 0.232380 0.233846 0.195863 0.195876 0.210795 0.210738 0.218561 0.340711 0.239489 0.238577 0.238354 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O N N N N C C C C C C C C C C 0.001747 -0.201260 0.004908 -0.122627 -0.011139 0.053606 0.032237 -0.017940 0.030492 0.132489 0.036322 -0.053467 0.112809 0.091668 -0.305129 0.215284 0.00000 -2.87323032e+00 7.89910683e-01 1.97635185e-02 2.14350378e+02 -8.47275022e+00 1.65911870e+02 -4.96515781e-01 -4.77675031e-02 9.11164726e+01 -0.0002 0.0011 0.0019 4.4014 5.8714 6.6120 17.7505 35.6106 48.5464 1 2 3 4 5 6 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