Gaussian 09 GINC-KIMIK2025 CBGUSER 000053016 EM64L-G09RevD.01 18-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 243.62689999999986 1 1 AuxInfo=1/0/N:10,13,12,11,9,14,15,16,17,6,5,8,18,7,4,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:32ClNNC3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2s3;s2;s3s4;s6;s4;s5;s7;s9;s11s12;s8;s8;s14;s15;s1s16s17;s6;s6;s3;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7598.inp" -scrdir="/scratch/" chk=000053016.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 000053016 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 4 5 6 5 7 21 7 9 10 8 19 20 11 14 15 12 22 23 24 25 13 26 13 27 28 16 29 17 30 18 31 18 32 1.7208 1.3797 1.337 1.4517 1.3369 1.3797 1.0165 1.3971 1.3899 1.4845 1.5042 1.0942 1.0966 1.3899 1.3884 1.3888 1.4022 1.0814 1.0922 1.0893 1.0883 1.4022 1.0824 1.4111 1.0878 1.0877 1.3949 1.0845 1.3949 1.0846 1.395 1.087 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 5 5 5 7 2 2 7 2 2 3 2 2 2 8 8 19 3 3 4 6 6 14 4 4 12 5 5 5 23 23 24 7 7 13 9 9 13 11 11 12 8 8 16 8 8 17 14 14 18 15 15 18 1 1 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 6 6 7 21 21 7 9 9 3 10 10 8 19 20 19 20 20 4 11 11 14 15 15 12 22 22 23 24 25 24 25 25 13 26 26 13 27 27 12 28 28 16 29 29 17 30 30 18 31 31 18 32 32 16 17 17 109.8534 125.3831 124.7635 109.8467 125.1233 125.0299 106.1254 131.3569 122.5177 108.0367 126.7058 125.2575 109.6493 110.648 109.7213 111.0595 110.6866 104.996 106.1378 131.3488 122.5134 119.5576 119.5375 120.9048 115.6252 122.7916 121.5713 106.9968 107.4538 109.689 110.0631 109.7128 112.7405 115.6287 121.7884 122.5829 121.856 119.146 118.9974 121.8589 119.1389 119.0021 119.5555 121.6091 118.826 119.5484 121.4831 118.9455 119.9996 119.2076 120.7923 119.9956 119.2049 120.7984 120.0056 119.9984 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 5 5 6 6 4 4 6 6 4 4 4 5 5 5 7 7 21 21 5 5 21 21 2 2 9 9 2 2 7 7 2 2 2 3 3 3 2 2 19 19 20 20 3 3 4 4 6 6 15 15 6 6 14 14 4 4 22 22 7 7 26 26 9 9 27 27 8 8 29 29 8 8 30 30 14 14 31 31 15 15 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 9 7 9 3 10 3 10 8 19 20 8 19 20 2 10 2 10 4 11 4 11 3 11 3 11 12 22 12 22 23 24 25 23 24 25 14 15 14 15 14 15 13 26 13 26 16 29 16 29 17 30 17 30 13 27 13 27 12 28 12 28 11 28 11 28 18 31 18 31 18 32 18 32 1 17 1 17 1 16 1 16 0.0102 -179.994 -179.9365 0.0593 -0.019 -179.947 179.9281 0.0001 -89.9952 147.1647 31.7716 90.0658 -32.7743 -148.1674 0.0206 179.9498 179.9735 -0.0972 -0.0141 179.9902 -179.967 0.0372 0.0023 179.9985 -179.994 0.0023 -179.9904 -1.2231 0.0048 178.7721 156.9413 -84.8853 37.9949 -22.9749 95.1986 -141.9212 89.9958 -89.9598 -147.408 32.6363 -31.1907 148.8536 179.9959 0.0103 0.0008 -179.9849 -179.9417 1.1855 0.0133 -178.8594 179.9448 -1.8193 -0.0103 178.2256 -0.0151 179.7085 -178.7988 0.9248 -0.0111 -179.9243 179.9745 0.0613 0.0191 179.9324 -179.7049 0.2084 -0.0224 -179.7684 178.8818 -0.8642 0.0162 179.6268 -178.2646 1.346 179.9874 0.0285 -0.2707 179.7704 -179.9843 -0.0254 0.4115 -179.6297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 192 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8880 LenP2D= 29265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.02D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00180 0.00532 0.01406 0.01668 0.01882 0.01985 0.02010 0.02027 0.02058 0.02068 0.02147 0.02150 0.02151 0.02157 0.02158 0.02162 0.02166 0.02180 0.02188 0.02205 0.02257 0.02283 0.02537 0.03191 0.06323 0.06512 0.07280 0.07324 0.09651 0.13610 0.15075 0.15893 0.15985 0.16000 0.16000 0.16001 0.16002 0.16005 0.16012 0.16034 0.16077 0.16159 0.19506 0.22003 0.22011 0.22505 0.22704 0.23554 0.23878 0.24642 0.24852 0.24980 0.25203 0.26093 0.27465 0.29211 0.33030 0.34182 0.34429 0.34585 0.34616 0.34908 0.35031 0.35067 0.35083 0.35167 0.35223 0.35565 0.35602 0.35744 0.35958 0.38406 0.39408 0.42139 0.42434 0.42905 0.43715 0.44294 0.44921 0.45088 0.46442 0.46533 0.46861 0.47150 0.47590 0.48249 0.49190 0.55516 0.56482 RFO step: Lambda=-3.85386014D-08. 1 2 0.00112081 0.00000047 0.00000025 0.00000013 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.41837 2.68589 2.58552 2.82204 2.58605 2.66761 1.92931 2.69315 2.66352 2.81606 2.88083 2.08638 2.08521 2.66043 2.68113 2.67633 2.66425 2.06640 2.08106 2.08690 2.08929 2.66360 2.06666 2.69398 2.06725 2.06710 2.66488 2.07243 2.66968 2.07290 2.66741 2.06668 2.66282 2.06643 1.90740 2.19188 2.18349 1.92598 2.16295 2.19426 1.86109 2.30361 2.11848 1.88527 2.20498 2.19292 1.97778 1.88990 1.85127 1.93129 1.94344 1.86479 1.84503 2.30647 2.13168 2.10984 2.09151 2.08122 2.03550 2.14065 2.10704 1.93731 1.93422 1.94010 1.89261 1.88233 1.87502 2.03183 2.13412 2.11724 2.12611 2.07912 2.07795 2.12277 2.08142 2.07900 2.10522 2.10491 2.07303 2.10771 2.10024 2.07514 2.07684 2.10811 2.09819 2.07430 2.10774 2.10114 2.07960 2.08254 2.12104 0.00360 -3.13824 3.11541 -0.02643 -0.00287 -3.14042 -3.11486 0.03078 -1.88766 2.24602 0.24973 1.21958 -0.92994 -2.92623 0.00101 3.13859 -3.13998 -0.00240 0.00121 -3.14097 -3.14099 0.00001 -0.00287 3.13924 3.13894 -0.00214 -3.13828 0.00224 0.00304 -3.13963 -3.09596 -0.99177 1.09210 0.05037 2.15455 -2.04476 0.93161 -2.24839 3.05815 -0.12185 -1.15374 1.94945 -3.14109 0.00158 -0.00017 -3.14068 3.11000 -0.02437 0.00659 -3.12778 -3.10343 0.02261 0.00039 3.12643 -0.00180 3.14004 3.14084 -0.00050 0.00142 -3.14021 -3.14124 0.00031 -0.00044 3.14119 3.14091 -0.00065 -0.00679 -3.13800 3.12770 -0.00350 -0.00696 3.13413 -3.13322 0.00786 -3.13884 0.00003 -0.00757 3.13129 -3.13754 0.00678 0.00457 -3.13430 0.00000 0.00003 0.00004 -0.00005 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00001 0.00007 -0.00013 -0.00002 0.00003 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00001 0.00005 -0.00003 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00006 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00005 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00005 0.00006 0.00007 0.00002 0.00003 -0.00003 -0.00007 -0.00002 -0.00001 0.00000 0.00000 0.00006 -0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00005 0.00001 0.00005 -0.00011 0.00003 -0.00004 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00004 0.00005 0.00003 -0.00007 0.00005 -0.00004 -0.00001 0.00001 0.00007 -0.00008 0.00006 -0.00018 -0.00042 -0.00066 -0.00001 -0.00009 0.00046 0.00039 0.00006 0.00004 0.00004 -0.00049 -0.00051 -0.00052 -0.00003 0.00004 0.00045 0.00052 0.00007 0.00008 -0.00042 -0.00041 -0.00007 -0.00009 0.00013 0.00012 0.00014 0.00022 -0.00012 -0.00005 -0.00076 -0.00086 -0.00087 -0.00085 -0.00095 -0.00096 -0.00137 -0.00150 -0.00133 -0.00145 -0.00141 -0.00154 -0.00006 -0.00004 -0.00004 -0.00002 -0.00007 -0.00009 0.00005 0.00003 0.00006 0.00004 -0.00006 -0.00008 0.00007 0.00006 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00006 0.00000 0.00003 0.00001 0.00004 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00006 0.00004 0.00008 -0.00006 -0.00004 -0.00005 -0.00003 0.00005 0.00003 0.00001 -0.00001 0.00001 0.00005 0.00004 -0.00008 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00009 0.00002 -0.00002 0.00001 -0.00001 -0.00003 0.00006 0.00000 0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00007 0.00001 0.00005 -0.00002 -0.00001 0.00003 0.00004 -0.00002 -0.00002 0.00005 0.00001 -0.00006 -0.00002 0.00005 0.00009 -0.00012 0.00004 -0.00003 0.00000 -0.00003 0.00003 0.00013 -0.00006 -0.00006 0.00000 -0.00002 0.00002 0.00005 0.00005 0.00008 -0.00008 -0.00006 -0.00006 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00004 0.00003 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00035 0.00000 0.00019 -0.00016 -0.00010 -0.00022 0.00006 -0.00006 0.00164 0.00177 0.00174 0.00145 0.00158 0.00155 -0.00020 -0.00008 0.00034 0.00047 0.00042 0.00021 -0.00014 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0.00002 -0.00004 0.00002 0.00010 0.00006 0.00014 -0.00018 -0.00002 -0.00010 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00004 -0.00001 0.00005 0.00006 -0.00011 0.00006 0.00003 -0.00009 0.00005 -0.00001 -0.00004 0.00004 0.00007 -0.00011 0.00041 -0.00018 -0.00023 -0.00082 -0.00011 -0.00031 0.00052 0.00032 0.00169 0.00181 0.00178 0.00096 0.00107 0.00104 -0.00024 -0.00004 0.00079 0.00099 0.00048 0.00030 -0.00056 -0.00075 -0.00053 -0.00036 -0.00002 0.00014 0.00059 0.00048 -0.00007 -0.00018 -0.00070 -0.00082 -0.00083 -0.00094 -0.00106 -0.00106 -0.00102 -0.00105 -0.00101 -0.00104 -0.00119 -0.00122 0.00015 0.00004 -0.00006 -0.00018 0.00001 0.00004 0.00004 0.00007 -0.00007 -0.00012 -0.00010 -0.00014 -0.00008 -0.00010 0.00003 0.00001 -0.00009 -0.00006 0.00003 0.00005 0.00016 0.00014 0.00018 0.00015 0.00009 0.00011 0.00005 0.00008 0.00003 0.00003 0.00008 0.00007 -0.00008 -0.00015 -0.00010 -0.00018 0.00002 0.00009 0.00002 0.00010 3.41819 2.68594 2.58563 2.82183 2.58601 2.66765 1.92932 2.69314 2.66353 2.81594 2.88084 2.08638 2.08523 2.66042 2.68115 2.67636 2.66425 2.06642 2.08108 2.08696 2.08929 2.66360 2.06667 2.69400 2.06725 2.06710 2.66484 2.07244 2.66966 2.07290 2.66747 2.06669 2.66285 2.06645 1.90732 2.19193 2.18350 1.92597 2.16291 2.19430 1.86113 2.30360 2.11845 1.88531 2.20494 2.19293 1.97783 1.88996 1.85139 1.93114 1.94341 1.86474 1.84503 2.30644 2.13171 2.11002 2.09142 2.08112 2.03551 2.14061 2.10706 1.93741 1.93428 1.94024 1.89243 1.88230 1.87491 2.03183 2.13414 2.11722 2.12611 2.07911 2.07796 2.12275 2.08142 2.07901 2.10526 2.10488 2.07302 2.10776 2.10029 2.07503 2.07690 2.10814 2.09810 2.07436 2.10773 2.10110 2.07963 2.08262 2.12093 0.00401 -3.13842 3.11518 -0.02724 -0.00298 -3.14073 -3.11434 0.03110 -1.88596 2.24783 0.25150 1.22053 -0.92886 -2.92519 0.00077 3.13855 -3.13920 -0.00142 0.00170 -3.14067 -3.14155 -0.00074 -0.00340 3.13888 3.13892 -0.00199 -3.13769 0.00272 0.00297 -3.13981 -3.09665 -0.99260 1.09127 0.04944 2.15349 -2.04582 0.93059 -2.24944 3.05714 -0.12289 -1.15493 1.94823 -3.14094 0.00162 -0.00024 -3.14086 3.11001 -0.02433 0.00663 -3.12771 -3.10350 0.02249 0.00029 3.12629 -0.00188 3.13994 3.14087 -0.00049 0.00134 -3.14027 -3.14122 0.00036 -0.00027 3.14133 3.14109 -0.00049 -0.00671 -3.13789 3.12776 -0.00342 -0.00692 3.13415 -3.13314 0.00793 -3.13892 -0.00012 -0.00768 3.13112 -3.13752 0.00688 0.00459 -3.13420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.004154 0.001121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.186130e-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 1 2 2 2 3 3 3 4 4 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 4 5 6 5 7 21 7 9 10 8 19 20 11 14 15 12 22 23 24 25 13 26 13 27 28 16 29 17 30 18 31 18 32 1.8089 1.4213 1.3682 1.4934 1.3685 1.4116 1.0209 1.4252 1.4095 1.4902 1.5245 1.1041 1.1034 1.4078 1.4188 1.4163 1.4099 1.0935 1.1012 1.1043 1.1056 1.4095 1.0936 1.4256 1.0939 1.0939 1.4102 1.0967 1.4127 1.0969 1.4115 1.0936 1.4091 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 5 5 5 7 2 2 7 2 2 3 2 2 2 8 8 19 3 3 4 6 6 14 4 4 12 5 5 5 23 23 24 7 7 13 9 9 13 11 11 12 8 8 16 8 8 17 14 14 18 15 15 18 1 1 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 6 6 7 21 21 7 9 9 3 10 10 8 19 20 19 20 20 4 11 11 14 15 15 12 22 22 23 24 25 24 25 25 13 26 26 13 27 27 12 28 28 16 29 29 17 30 30 18 31 31 18 32 32 16 17 17 109.2859 125.5854 125.1049 110.3503 123.9278 125.7219 106.6325 131.9874 121.3802 108.0182 126.3362 125.6452 113.3185 108.2831 106.0701 110.6548 111.3507 106.8448 105.7127 132.1509 122.1364 120.8847 119.8344 119.2448 116.6254 122.65 120.7246 110.9997 110.8227 111.1598 108.4385 107.8494 107.4305 116.415 122.276 121.3089 121.8171 119.125 119.0579 121.6257 119.2565 119.1178 120.62 120.6027 118.776 120.7628 120.3347 118.8966 118.9942 120.7858 120.2174 118.8489 120.7645 120.3866 119.1521 119.3208 121.5269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 5 5 6 6 4 4 6 6 4 4 4 5 5 5 7 7 21 21 5 5 21 21 2 2 9 9 2 2 7 7 2 2 2 3 3 3 2 2 19 19 20 20 3 3 4 4 6 6 15 15 6 6 14 14 4 4 22 22 7 7 26 26 9 9 27 27 8 8 29 29 8 8 30 30 14 14 31 31 15 15 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 9 7 9 3 10 3 10 8 19 20 8 19 20 2 10 2 10 4 11 4 11 3 11 3 11 12 22 12 22 23 24 25 23 24 25 14 15 14 15 14 15 13 26 13 26 16 29 16 29 17 30 17 30 13 27 13 27 12 28 12 28 11 28 11 28 18 31 18 31 18 32 18 32 1 17 1 17 1 16 1 0.2062 -179.8078 178.4999 -1.5141 -0.1645 -179.9327 -178.4684 1.7635 -108.1547 128.6874 14.3083 69.8766 -53.2814 -167.6605 0.058 179.8281 -179.9078 -0.1377 0.0695 -179.9642 -179.9654 0.0008 -0.1643 179.8653 179.848 -0.1225 -179.8103 0.1283 0.174 -179.8875 -177.3852 -56.8245 62.5726 2.8861 123.4469 -117.1561 53.3775 -128.823 175.2192 -6.9812 -66.1043 111.6953 -179.9715 0.0907 -0.0098 -179.9477 178.1901 -1.396 0.3777 -179.2084 -177.8134 1.2957 0.0223 179.1314 -0.1031 179.9109 179.9571 -0.0289 0.0815 -179.9206 -179.98 0.018 -0.025 179.977 179.961 -0.037 -0.3893 -179.794 179.2043 -0.2004 -0.3985 179.5722 -179.5203 0.4504 -179.8422 0.0018 -0.434 179.41 -179.7675 0.3887 0.2616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.62689999999986 AuxInfo=1/0/N:10,13,12,11,9,14,15,16,17,6,5,8,18,7,4,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:32ClNNC3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2s3;s2;s3s4;s6;s4;s5;s7;s9;s11s12;s8;s8;s14;s15;s1s16s17;s6;s6;s3;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.632018 0.000000 7.928000 2.163738 0.000000 7.171212 1.379666 2.219680 0.000000 7.146281 1.337039 1.336867 2.223535 0.000000 6.002214 1.451726 3.566518 2.516049 2.471574 0.000000 7.975515 2.219437 1.379745 1.397051 2.223369 3.630733 0.000000 4.498024 2.416333 4.304001 3.296900 3.258009 1.504191 4.365749 0.000000 7.326025 2.523799 3.553368 1.389936 3.587238 3.141805 2.443635 3.752879 0.000000 7.238177 2.522756 2.506460 3.666218 1.484541 3.052119 3.658932 3.653585 4.987288 0.000000 8.881601 3.553111 2.523772 2.443568 3.587022 4.904185 1.389916 5.570835 2.891300 4.976212 0.000000 8.283802 3.707538 4.098774 2.363037 4.529245 4.518441 2.748723 5.072980 1.402217 6.002235 2.458877 0.000000 8.995772 4.098587 3.707545 2.748659 4.529125 5.228456 2.363011 5.831547 2.458897 5.997708 1.402153 1.411131 0.000000 4.000046 3.239603 5.084102 3.629975 4.275120 2.500106 4.805111 1.388366 3.602116 4.918879 5.786995 4.796182 5.745821 0.000000 3.999986 3.239328 4.732321 4.313797 3.600873 2.500207 5.127642 1.388785 4.994487 3.476268 6.391174 6.262960 6.854538 2.415972 0.000000 2.703364 4.461620 6.097281 4.830649 5.329566 3.781941 5.872449 2.404949 4.778323 5.821134 6.775597 5.820941 6.718964 1.394880 2.789798 0.000000 2.703289 4.461472 5.807241 5.363613 4.805623 3.782044 6.139244 2.405237 5.899459 4.666274 7.298497 7.078613 7.688744 2.789862 1.394897 2.416186 0.000000 1.720815 4.961095 6.412306 5.579704 5.551123 4.281399 6.464458 2.777208 5.809347 5.716348 7.470057 6.887506 7.628837 2.416103 2.416091 1.395000 1.395027 0.000000 6.476624 2.103569 3.922157 3.346626 2.668942 1.094183 4.274916 2.154684 4.101624 2.746335 5.609423 5.452054 6.072154 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74383 1.22402 0.97465 1.00962 1.09359 0.92388 1.78911 1.80169 1.79770 0.22788 0.22672 0.22752 0.75614 0.91768 0.86145 0.64073 0.88799 0.84066 1.15912 0.83092 0.83523 0.68289 1.05199 1.01156 1.06572 0.18726 0.03056 0.23883 1.15906 0.83109 0.83317 0.71961 1.04803 1.03027 1.08418 0.20884 0.16773 0.30480 1.17420 0.81390 0.76383 0.27570 0.84406 0.91413 0.89734 0.01192 -0.06065 0.07145 1.17431 0.81414 0.77817 0.21978 0.84273 0.91604 0.81348 0.04237 -0.03855 0.10102 1.17419 0.81411 0.72903 0.74786 0.82589 0.99250 0.87436 0.07515 0.33820 0.11740 1.17421 0.81393 0.76321 0.27162 0.93780 0.81701 0.89320 0.01904 -0.03211 0.09651 1.17429 0.81398 0.75354 0.32214 0.86867 0.93259 0.83245 -0.06378 -0.28390 0.10530 1.17430 0.81405 0.75173 0.53040 0.89582 0.88980 0.86438 0.14863 0.05215 0.19810 1.17409 0.81430 0.72590 0.71516 0.94668 0.86527 0.96898 0.18228 0.12692 0.19965 1.17431 0.81410 0.75017 0.54918 0.87392 0.90960 0.86223 0.14257 0.07530 0.19871 1.17440 0.81409 0.75839 0.54877 0.84735 0.93898 0.82534 0.05109 0.14898 0.11673 1.17440 0.81411 0.76034 0.53353 0.88153 0.90456 0.82430 0.14683 0.03557 0.11717 1.17434 0.81400 0.75480 0.53032 0.89215 0.93061 0.81808 0.14595 0.07404 0.21730 1.17433 0.81400 0.75316 0.53451 0.88532 0.94275 0.81627 0.07253 0.18864 0.18980 1.17435 0.81403 0.75504 0.51296 0.87219 0.95678 0.80259 0.02109 0.14640 0.13727 1.17435 0.81403 0.75404 0.51518 0.89539 0.92209 0.81540 0.12344 -0.01177 0.19474 1.17437 0.81398 0.75433 0.62757 0.82493 0.95029 0.82538 0.02528 0.02993 0.16290 0.51440 0.21924 0.51238 0.20942 0.48179 0.14879 0.51674 0.22299 0.50780 0.23350 0.50571 0.20438 0.50856 0.22625 0.51405 0.21523 0.51364 0.22362 0.51343 0.22055 0.52072 0.25108 0.52274 0.23699 0.51309 0.21440 0.51345 0.21503 6.3568 4.6887 -0.0271 7.8989 -81.7809 -75.5112 -101.6148 -0.4072 -9.5097 -7.2168 4.5214 10.7911 -15.3125 -0.4072 -9.5097 -7.2168 193.6524 45.4473 26.6947 68.3068 3.9980 -45.1572 55.0287 16.2197 5.8327 -9.7577 -5253.1677 -1289.0420 -557.4604 -219.9554 -271.8677 -108.1685 -72.2916 -152.5118 -33.0225 -992.5495 -988.3365 -325.2640 -43.2607 -69.9149 -20.6425 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 0 243.62689999999986 AuxInfo=1/0/N:10,13,12,11,9,14,15,16,17,6,5,8,18,7,4,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:32ClNNC3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2s3;s2;s3s4;s6;s4;s5;s7;s9;s11s12;s8;s8;s14;s15;s1s16s17;s6;s6;s3;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.905750 0.000000 8.154897 2.214272 0.000000 7.766903 1.421310 2.261288 0.000000 7.192822 1.368199 1.368476 2.275225 0.000000 6.149918 1.493358 3.659074 2.592392 2.540095 0.000000 8.513749 2.282707 1.411638 1.425152 2.282334 3.733061 0.000000 4.626008 2.521200 4.388667 3.585166 3.232613 1.524467 4.603943 0.000000 8.215425 2.585927 3.608801 1.409474 3.660821 3.237646 2.471762 4.186148 0.000000 6.901167 2.551237 2.543672 3.723354 1.490195 3.110260 3.723545 3.440372 5.068582 0.000000 9.604742 3.630927 2.577230 2.479438 3.665524 5.018004 1.407841 5.875006 2.907989 5.062455 0.000000 9.324364 3.784222 4.164329 2.399050 4.615082 4.624458 2.783752 5.523424 1.409862 6.093867 2.475149 0.000000 9.954972 4.185288 3.771568 2.793534 4.618337 5.348231 2.394644 6.233194 2.477758 6.092711 1.409514 1.425591 0.000000 4.095415 3.075502 4.640567 3.724428 3.778047 2.560752 4.657278 1.418790 4.135546 4.215762 5.748692 5.303176 5.996161 0.000000 4.096573 3.668231 5.388228 4.892158 4.101917 2.545190 5.830253 1.416254 5.550158 3.795491 7.160209 6.910348 7.602795 2.445826 0.000000 2.784287 4.420925 5.779135 5.080938 4.933404 3.857745 5.897710 2.457593 5.459796 5.115726 6.934739 6.541127 7.194711 1.410192 2.829061 0.000000 2.784642 4.859126 6.405084 5.998781 5.193589 3.850323 6.872427 2.459337 6.604779 4.780885 8.154835 7.910231 8.591074 2.832088 1.412734 2.461320 0.000000 1.808922 5.141595 6.553172 6.056118 5.522821 4.341061 6.880922 2.817088 6.547536 5.341874 8.037336 7.732925 8.394545 2.431209 2.429490 1.411533 1.409106 0.000000 6.616146 2.117440 4.031399 3.325915 2.801323 1.104064 4.320028 2.174936 4.046232 2.984666 5.642390 5.404362 6.066465 3.469598 2.629357 4.631917 4.040287 4.837936 0.000000 6.614412 2.088060 4.277900 2.642054 3.373646 1.103445 3.998527 2.183223 2.777534 4.150045 5.107699 4.179053 5.146114 2.927676 3.228012 4.238136 4.453162 4.838502 1.772742 0.000000 8.703192 3.192436 1.020945 3.251616 2.115343 4.587758 2.172085 5.219385 4.553229 2.830236 2.960309 4.944925 4.312439 5.445765 6.105247 6.472741 7.047072 7.189942 4.864735 5.270425 0.000000 7.922923 2.953351 4.460934 2.201221 4.230652 3.074697 3.476260 3.956692 1.093494 5.503028 4.001349 2.181458 3.468071 3.949363 5.261338 5.238908 6.293958 6.265960 3.884032 2.295552 5.451863 0.000000 7.520438 3.435337 2.684195 4.401448 2.147004 4.182747 4.054535 4.456099 5.800265 1.101248 5.252051 6.669007 6.443796 5.083344 4.761351 5.874258 5.604500 6.091968 4.065753 5.200118 2.549243 6.364416 0.000000 5.849380 2.879206 3.278926 4.145450 2.147151 3.068888 4.335676 2.887918 5.397845 1.104342 5.688518 6.510130 6.631682 3.599344 3.025961 4.281806 3.817814 4.359018 3.055776 4.166868 3.618932 5.701680 1.789309 0.000000 7.361700 2.919039 3.250429 4.165681 2.152320 3.167192 4.323064 3.711530 5.427821 1.105603 5.666448 6.523862 6.623846 4.762704 3.848223 5.701377 4.965109 5.769685 2.655011 4.153988 3.567219 5.749185 1.783676 1.781406 0.000000 10.296252 4.476410 2.941694 3.479246 4.227460 5.926720 2.195993 6.732920 4.001602 5.481603 1.093629 3.470237 2.187425 6.592432 7.962953 7.706456 8.919461 8.787016 6.486959 6.115938 2.945925 5.094923 5.454680 6.165977 6.128037 0.000000 9.862162 4.719987 5.256784 3.396219 5.653801 5.364794 3.877387 6.218957 2.164659 7.118144 3.452350 1.093942 2.178052 5.926953 7.598638 7.102612 8.556807 8.323290 6.152038 4.745449 6.035513 2.501028 7.735526 7.488653 7.507776 4.357230 0.000000 10.885309 5.277856 4.710408 3.887051 5.658043 6.432733 3.393241 7.296737 3.454624 7.115970 2.165712 2.178642 1.093865 6.985715 8.676512 8.131578 9.634927 9.375855 7.148624 6.185640 5.118589 4.352779 7.394267 7.672246 7.658593 2.512495 2.489193 0.000000 4.947655 2.899054 4.298085 3.118946 3.717807 2.783703 4.032205 2.190871 3.349281 4.504372 4.955459 4.378799 5.071937 1.096685 3.445909 2.163406 3.928623 3.420266 3.847343 2.929743 5.140639 3.263742 5.310392 4.095953 5.140691 5.828855 4.974149 6.015027 0.000000 4.951820 3.938371 5.641218 5.257696 4.284261 2.754530 6.178073 2.185922 5.968130 3.777995 7.551008 7.358031 8.040472 3.444755 1.096929 3.925899 2.167202 3.419746 2.375164 3.443122 6.323828 5.671731 4.747373 3.161881 3.516817 8.337698 8.063574 9.130355 4.361443 0.000000 2.913131 5.126754 6.286381 5.563685 5.625099 4.741292 6.287299 3.452219 5.816771 5.924482 7.164786 6.731064 7.341714 2.182528 3.922643 1.093642 3.448069 2.177687 5.605485 5.022543 6.937727 5.634010 6.593942 5.122145 6.612288 7.895015 7.215922 8.190015 2.497976 5.019425 0.000000 2.917760 5.782022 7.275829 6.991163 6.021143 4.728268 7.839898 3.452799 7.628683 5.404416 9.153850 8.955928 9.632133 3.925554 2.184487 3.449505 1.093510 2.177197 4.726009 5.339154 7.860556 7.294197 6.161582 4.423725 5.460053 9.893640 9.604586 10.685970 5.022024 2.502243 4.346542 0.000000 0.8145930 0.1773777 0.1638822 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= 207 208 208 208 208 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8770 LenP2D= 28748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.47D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1148.05113401301 -1147.99861925943 0.052514753589 -1148.23121198754 -0.232592728117 -1148.28992468159 -0.058712694045 -1148.33265212479 -0.042727443207 -1148.33657655494 -0.003924430142 -1148.33696408406 -0.000387529124 -1148.33707275451 -0.000108670445 -1148.33708351190 -0.000010757391 -1148.33717416049 -0.000090648593 -1148.33717356447 0.000000596016 -1148.33717458321 -0.000001018740 -1148.33717467298 -0.000000089768 -1148.33717470553 -0.000000032548 -1148.33717470688 -0.000000001349 -1148.33717470697 -0.000000000090 -1148.33717470696 0.000000000006 -1148.33717471 17 1.144913484054e+03 -5.353959271650e+03 1.720449283527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.50093949e+00 1.84468802e+00 -1.06627223e-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 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033209266 -0.013163788 -0.019145692 -0.007612496 0.006705545 0.019614191 0.017154886 0.013557147 -0.020784138 -0.000673362 -0.014618775 0.005598037 -0.013245368 0.025941826 0.003324717 -0.013278267 -0.004719207 0.012697558 0.016266054 -0.009051823 -0.010508264 0.014539960 0.007216141 0.015426470 0.005675748 -0.007880966 0.001055730 0.014981710 -0.010247060 -0.004164984 0.004051673 -0.005373056 -0.000956308 -0.002816262 -0.006394722 0.005905316 0.007863139 -0.001200746 -0.006086934 -0.004898006 -0.010903699 -0.001335735 -0.009484835 0.005537371 -0.005218171 0.001137687 -0.015444906 0.001261078 -0.006310810 0.013415313 -0.005637066 0.019144049 0.007354632 0.010074441 0.001424281 0.006413631 -0.000666014 0.005032158 -0.003614244 0.000863785 0.000556877 0.003014153 -0.001886220 -0.004179477 -0.003557944 0.004754943 -0.001150770 0.009779228 -0.001677917 -0.010300271 0.007101385 -0.002656613 -0.006640742 0.006416346 0.004155370 0.006021999 0.000890124 -0.005188787 0.000590018 -0.003994329 0.001244190 0.003079648 -0.002642584 -0.001380240 0.003949017 -0.004180953 0.003500744 0.000336722 0.006660930 0.001674556 -0.003124574 -0.004543508 -0.001230653 -0.004881123 0.001528535 -0.002627389 0.033209266 0.009250995 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1148.35749472211 -1148.35751266616 -0.000017944054 -1148.35751253856 0.000000127603 -1148.35751272797 -0.000000189407 -1148.35751273871 -0.000000010742 -1148.35751274150 -0.000000002794 -1148.35751274155 -0.000000000050 -1148.35751274156 -0.000000000009 -1148.35751274 8 1.143600729686e+03 -5.284889325278e+03 1.686894885755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.797665 -14.237075 -14.233915 -10.171264 -10.110738 -10.108322 -10.099978 -10.074529 -10.066427 -10.061054 -10.060681 -10.050152 -10.049725 -10.049265 -10.035422 -10.035263 -10.030607 -10.029818 -9.276561 -7.102590 -7.088601 -7.087914 -1.135513 -1.020717 -0.935466 -0.920234 -0.881211 -0.869711 -0.842987 -0.831860 -0.804338 -0.803146 -0.774727 -0.732144 -0.715424 -0.712438 -0.679572 -0.653628 -0.651087 -0.627244 -0.604265 -0.601326 -0.574583 -0.568426 -0.553540 -0.548762 -0.542165 -0.534600 -0.530065 -0.524599 -0.520855 -0.505661 -0.501972 -0.497486 -0.468415 -0.461565 -0.458574 -0.457222 -0.452064 -0.432801 -0.430727 -0.393298 -0.368166 -0.364378 -0.360632 -0.352240 -0.326766 -0.221219 -0.173117 -0.171333 -0.166199 -0.162425 -0.106942 -0.103303 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1.088967 1.123008 1.149318 1.173705 1.180937 1.256414 1.313166 1.329379 1.339610 1.391498 5.782058 5.813626 5.816349 8.714886 22.151506 22.179114 22.270134 22.379041 22.397831 22.430832 22.446538 22.464138 22.475050 22.498500 22.518214 22.530156 22.577078 22.621669 22.654976 31.303146 31.359638 217.616957 137.016856 22.044502 22.043902 15.956790 15.953644 15.953211 15.956883 15.956539 15.954721 15.954612 15.955048 15.955918 15.956062 15.955508 15.954649 15.954826 15.954650 15.954715 21.398239 20.478887 20.497728 20.498155 1.816450 2.053503 1.571626 1.714645 2.080381 1.547413 1.915259 1.691171 1.646093 1.646656 1.916627 1.676183 1.608896 1.689007 1.447904 1.496127 1.443253 1.578455 1.205670 1.416274 1.349093 1.287238 1.224927 1.434143 1.296372 1.465872 1.473655 1.052964 1.107340 1.326350 1.509224 1.251881 1.415799 1.333754 1.284232 1.170430 1.616367 1.585090 1.450859 1.662496 1.283545 1.364444 2.398932 1.151386 1.836334 1.760262 1.596048 1.601517 1.550754 1.487771 2.638682 1.442107 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2.848197 2.907959 2.744565 2.879718 2.918106 3.530949 2.982310 3.151933 3.717209 16.516784 16.512563 16.578504 34.862217 57.407243 57.406828 57.408252 57.408555 57.409413 57.403537 57.405289 57.392273 57.399752 57.397200 57.391917 57.392570 57.396621 57.382453 57.382722 80.069736 80.074795 561.922804 1.143600729686D+03 PT3908.800S 2017-05-18T02:43:32.000+02:00 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 Cl N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.055140 -0.094083 -0.386791 0.294122 0.336518 -0.688677 0.245586 0.544706 -0.319364 -0.719231 -0.350097 -0.224105 -0.192341 -0.351588 -0.371320 -0.192701 -0.196875 -0.188956 0.266364 0.278201 0.369421 0.260278 0.258700 0.289915 0.265188 0.270725 0.262735 0.266027 0.228201 0.240263 0.272510 0.271525 1.00000 -10.10832 -10.09998 -10.07453 -10.06643 -10.06105 -10.06068 -10.05015 -10.04972 -10.04926 -10.03542 -10.03526 -10.03061 -10.02982 -9.27656 -7.10259 -7.08860 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74385 1.22399 0.97490 1.00999 1.09444 0.92731 1.78636 1.80228 1.79851 0.22840 0.22720 0.22772 0.71701 0.91893 0.86857 0.62743 0.93590 0.87699 1.15922 0.83094 0.82905 0.73709 1.02555 1.00852 1.04479 0.19149 0.13074 0.22435 1.15913 0.83110 0.83104 0.74599 1.02473 1.03445 1.06754 0.20276 0.22697 0.30204 1.17429 0.81397 0.76157 0.32546 0.81925 0.88750 0.90187 -0.01155 -0.00983 0.04696 1.17441 0.81420 0.78038 0.23284 0.84116 0.88687 0.80085 0.00705 -0.01830 0.09078 1.17429 0.81409 0.73060 0.74683 0.80514 0.98798 0.85848 0.07478 0.27553 0.11288 1.17429 0.81399 0.76127 0.31666 0.92840 0.81028 0.86855 -0.00766 0.00967 0.07718 1.17435 0.81408 0.75128 0.36829 0.87584 0.88418 0.84042 -0.13924 -0.14476 0.05873 1.17433 0.81409 0.75037 0.55043 0.89821 0.86317 0.86866 0.14109 0.08353 0.18817 1.17411 0.81435 0.72170 0.73331 0.93270 0.87778 0.95594 0.18244 0.14094 0.20202 1.17434 0.81412 0.75056 0.55459 0.87135 0.87892 0.87669 0.12015 0.09145 0.19182 1.17443 0.81412 0.75911 0.55051 0.85418 0.90057 0.84175 0.03745 0.15559 0.11960 1.17443 0.81413 0.76037 0.54274 0.89389 0.87254 0.82944 0.14671 0.07264 0.08337 1.17438 0.81404 0.75148 0.55792 0.92283 0.86923 0.82328 0.15716 0.13488 0.15192 1.17439 0.81405 0.75231 0.56523 0.90307 0.88132 0.82802 0.07373 0.20855 0.22673 1.17439 0.81407 0.75536 0.53213 0.88815 0.88977 0.83460 -0.05188 0.15689 0.19560 1.17439 0.81408 0.75530 0.53009 0.93258 0.86907 0.81168 0.12564 0.07049 0.10102 1.17451 0.81399 0.75257 0.65539 0.80482 0.89911 0.82845 -0.01637 0.07807 0.14496 0.50995 0.22530 0.50942 0.23063 0.47985 0.15343 0.50995 0.22888 0.50340 0.23632 0.49739 0.20350 0.49909 0.22825 0.50878 0.22381 0.51045 0.22809 0.51035 0.22567 0.51411 0.24325 0.51341 0.24070 0.50884 0.21774 0.50856 0.21515 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 Cl N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.010204 -0.181738 -0.425739 0.290513 0.389761 -0.580591 0.247369 0.516828 -0.332045 -0.735279 -0.323984 -0.207303 -0.190271 -0.357121 -0.427407 -0.189073 -0.184336 -0.135517 0.264755 0.259954 0.366721 0.261170 0.260281 0.299103 0.272661 0.267415 0.261463 0.263975 0.242640 0.245884 0.273419 0.276287 1.00000 2.63766692e+00 1.59175361e+00 -1.05117163e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7043 4.0458 -0.2672 7.8350 -78.2119 -82.3828 -98.6433 -6.6505 -11.2488 -5.2440 8.2008 4.0299 -12.2306 -6.6505 -11.2488 -5.2440 228.2009 20.5909 16.3286 70.2372 -11.0708 -26.0689 60.5835 8.7959 3.0646 -34.4173 -6129.5257 -1074.7071 -611.7180 -114.3227 -397.5377 104.1949 -28.0189 -212.8394 -3.2187 -1126.6202 -1166.3890 -256.6628 0.4927 -64.9321 69.3187 0 -1148.3575127 6.318E-9 2.285E-5 6.0970728,2.996104,-9.0931769,-4.9444751,-8.3632153,-3.8988143 C01 [X(C15H14Cl1N2)] 3.3858562 1.5294855 0.0257562 @ -0.000002171 0.000000828 -0.000006069 -0.000083013 -0.000014782 0.000081849 -0.000034404 -0.000014390 -0.000043192 0.000004496 -0.000024814 -0.000042127 0.000022095 0.000062973 -0.000012713 0.000066229 0.000024699 -0.000032219 0.000022353 -0.000012239 0.000042132 0.000040656 -0.000040191 -0.000008134 0.000002645 -0.000007885 -0.000003960 0.000061126 -0.000063268 0.000001595 -0.000000720 0.000014053 0.000007535 -0.000005523 0.000002933 0.000011287 0.000003669 -0.000005920 -0.000004244 -0.000027544 0.000021913 -0.000002337 -0.000023694 -0.000005585 -0.000003887 0.000009306 0.000000114 0.000000807 0.000022236 0.000021115 0.000016020 -0.000006886 -0.000005770 -0.000019655 -0.000017108 0.000004810 -0.000008337 -0.000007817 0.000007377 0.000012816 0.000008868 0.000012815 0.000011190 -0.000008953 0.000000339 0.000004547 -0.000004108 0.000009875 -0.000004759 -0.000013836 0.000009295 -0.000005563 -0.000013596 0.000011975 0.000000406 0.000002874 -0.000005873 0.000001286 -0.000001211 0.000000623 0.000008343 -0.000001617 -0.000003470 0.000003742 0.000004349 -0.000002354 -0.000000120 -0.000009757 0.000002085 -0.000000367 -0.000003632 -0.000002135 0.000000604 -0.000005313 0.000000855 -0.000006478 243.62689999999986 AuxInfo=1/0/N:10,13,12,11,9,14,15,16,17,6,5,8,18,7,4,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:32ClNNC3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2s3;s2;s3s4;s6;s4;s5;s7;s9;s11s12;s8;s8;s14;s15;s1s16s17;s6;s6;s3;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000053016 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.62689999999986 1 1 AuxInfo=1/0/N:10,13,12,11,9,14,15,16,17,6,5,8,18,7,4,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:32ClNNC3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2s3;s2;s3s4;s6;s4;s5;s7;s9;s11s12;s8;s8;s14;s15;s1s16s17;s6;s6;s3;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8417.inp" -scrdir="/scratch/" chk=000053016-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 000053016 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 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000308 0.000073 0.078793 0.026523 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.812170e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1306.0362596551 216 500 216 67 67 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 32 32 32 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 0 243.62689999999986 AuxInfo=1/0/N:10,13,12,11,9,14,15,16,17,6,5,8,18,7,4,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:32ClNNC3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2s3;s2;s3s4;s6;s4;s5;s7;s9;s11s12;s8;s8;s14;s15;s1s16s17;s6;s6;s3;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.905750 0.000000 8.154896 2.214271 0.000000 7.766903 1.421310 2.261288 0.000000 7.192822 1.368199 1.368476 2.275225 0.000000 6.149918 1.493357 3.659073 2.592392 2.540094 0.000000 8.513749 2.282707 1.411638 1.425152 2.282334 3.733061 0.000000 4.626007 2.521200 4.388667 3.585167 3.232614 1.524468 4.603943 0.000000 8.215425 2.585927 3.608801 1.409474 3.660821 3.237646 2.471762 4.186148 0.000000 6.901166 2.551238 2.543672 3.723354 1.490195 3.110259 3.723545 3.440372 5.068582 0.000000 9.604742 3.630927 2.577230 2.479438 3.665523 5.018004 1.407841 5.875006 2.907990 5.062455 0.000000 9.324364 3.784222 4.164329 2.399050 4.615083 4.624458 2.783752 5.523424 1.409862 6.093867 2.475149 0.000000 9.954971 4.185288 3.771568 2.793534 4.618336 5.348230 2.394644 6.233194 2.477758 6.092711 1.409514 1.425591 0.000000 4.095415 3.075502 4.640566 3.724428 3.778047 2.560752 4.657278 1.418790 4.135546 4.215762 5.748692 5.303176 5.996160 0.000000 4.096573 3.668230 5.388227 4.892158 4.101917 2.545190 5.830253 1.416254 5.550158 3.795490 7.160209 6.910349 7.602794 2.445826 0.000000 2.784286 4.420925 5.779134 5.080939 4.933404 3.857746 5.897710 2.457592 5.459796 5.115726 6.934739 6.541127 7.194711 1.410192 2.829061 0.000000 2.784641 4.859125 6.405083 5.998781 5.193589 3.850323 6.872427 2.459337 6.604779 4.780884 8.154835 7.910231 8.591074 2.832087 1.412733 2.461320 0.000000 1.808921 5.141595 6.553172 6.056118 5.522821 4.341062 6.880923 2.817088 6.547536 5.341874 8.037336 7.732925 8.394544 2.431209 2.429490 1.411533 1.409107 0.000000 6.616146 2.117439 4.031398 3.325915 2.801323 1.104064 4.320027 2.174937 4.046232 2.984666 5.642389 5.404362 6.066464 3.469599 2.629357 4.631917 4.040286 4.837936 0.000000 6.614411 2.088060 4.277899 2.642054 3.373645 1.103445 3.998526 2.183223 2.777534 4.150045 5.107699 4.179054 5.146114 2.927676 3.228012 4.238136 4.453161 4.838502 1.772741 0.000000 8.703191 3.192435 1.020945 3.251615 2.115342 4.587757 2.172084 5.219384 4.553229 2.830235 2.960309 4.944925 4.312438 5.445764 6.105246 6.472740 7.047071 7.189941 4.864734 5.270424 0.000000 7.922922 2.953351 4.460933 2.201220 4.230651 3.074697 3.476259 3.956692 1.093493 5.503027 4.001349 2.181457 3.468070 3.949363 5.261338 5.238908 6.293958 6.265960 3.884032 2.295553 5.451862 0.000000 7.520437 3.435337 2.684195 4.401448 2.147004 4.182746 4.054535 4.456099 5.800265 1.101248 5.252051 6.669007 6.443796 5.083343 4.761350 5.874257 5.604500 6.091968 4.065753 5.200117 2.549243 6.364416 0.000000 5.849380 2.879205 3.278925 4.145450 2.147151 3.068887 4.335676 2.887918 5.397845 1.104341 5.688517 6.510130 6.631682 3.599344 3.025961 4.281805 3.817814 4.359019 3.055776 4.166867 3.618931 5.701679 1.789308 0.000000 7.361699 2.919038 3.250428 4.165680 2.152319 3.167191 4.323063 3.711530 5.427821 1.105603 5.666447 6.523862 6.623845 4.762704 3.848223 5.701376 4.965109 5.769685 2.655011 4.153987 3.567218 5.749184 1.783675 1.781405 0.000000 10.296252 4.476410 2.941695 3.479245 4.227460 5.926720 2.195993 6.732920 4.001602 5.481603 1.093628 3.470237 2.187424 6.592432 7.962953 7.706456 8.919461 8.787017 6.486959 6.115938 2.945926 5.094923 5.454680 6.165977 6.128037 0.000000 9.862162 4.719986 5.256783 3.396219 5.653801 5.364793 3.877387 6.218957 2.164659 7.118144 3.452350 1.093941 2.178052 5.926953 7.598637 7.102611 8.556806 8.323289 6.152038 4.745449 6.035512 2.501028 7.735526 7.488652 7.507776 4.357230 0.000000 10.885309 5.277856 4.710408 3.887051 5.658043 6.432733 3.393241 7.296737 3.454624 7.115970 2.165712 2.178642 1.093865 6.985715 8.676512 8.131578 9.634926 9.375855 7.148624 6.185641 5.118589 4.352779 7.394267 7.672245 7.658593 2.512495 2.489193 0.000000 4.947655 2.899054 4.298084 3.118947 3.717807 2.783703 4.032205 2.190871 3.349281 4.504372 4.955459 4.378799 5.071936 1.096685 3.445909 2.163405 3.928623 3.420266 3.847344 2.929743 5.140639 3.263742 5.310392 4.095953 5.140690 5.828855 4.974148 6.015027 0.000000 4.951819 3.938371 5.641217 5.257696 4.284261 2.754531 6.178073 2.185922 5.968131 3.777995 7.551009 7.358032 8.040472 3.444755 1.096929 3.925899 2.167202 3.419747 2.375165 3.443122 6.323827 5.671731 4.747372 3.161881 3.516817 8.337698 8.063574 9.130356 4.361443 0.000000 2.913131 5.126755 6.286381 5.563686 5.625099 4.741292 6.287299 3.452218 5.816771 5.924481 7.164786 6.731064 7.341714 2.182528 3.922643 1.093642 3.448069 2.177687 5.605485 5.022542 6.937726 5.634010 6.593941 5.122145 6.612287 7.895015 7.215921 8.190015 2.497975 5.019425 0.000000 2.917759 5.782022 7.275829 6.991163 6.021143 4.728268 7.839898 3.452799 7.628683 5.404416 9.153850 8.955928 9.632133 3.925554 2.184487 3.449505 1.093510 2.177197 4.726009 5.339153 7.860555 7.294197 6.161582 4.423725 5.460053 9.893640 9.604585 10.685970 5.022024 2.502243 4.346541 0.000000 C15H14ClN2(1+) 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 0 243.62689999999986 AuxInfo=1/0/N:10,13,12,11,9,14,15,16,17,6,5,8,18,7,4,1,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:32ClNNC3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2s3;s2;s3s4;s6;s4;s5;s7;s9;s11s12;s8;s8;s14;s15;s1s16s17;s6;s6;s3;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8145930 0.1773777 0.1638822 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= 9870 NPrTT= 49874 LenC2= 8770 LenP2D= 28748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.47D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1148.08909629385 -1147.94180618816 0.147290105696 -1148.24873176598 -0.306925577822 -1148.31439960562 -0.065667839645 -1148.35184412093 -0.037444515307 -1148.35674856583 -0.004904444902 -1148.35726741082 -0.000518844990 -1148.35736155193 -0.000094141110 -1148.35737611977 -0.000014567834 -1148.35743009824 -0.000053978471 -1148.35742921966 0.000000878578 -1148.35743093925 -0.000001719588 -1148.35743102956 -0.000000090316 -1148.35743108231 -0.000000052748 -1148.35743108445 -0.000000002142 -1148.35743108472 -0.000000000269 -1148.35743108473 -0.000000000015 -1148.35743108473 0.000000000006 -1148.35743108 18 1.143601138826e+03 -5.284890129226e+03 1.686895299661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753385. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.01D-14 1.01D-09 XBig12= 4.37D+02 9.34D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.01D-14 1.01D-09 XBig12= 7.72D+01 1.26D+00. 96 vectors produced by pass 2 Test12= 1.01D-14 1.01D-09 XBig12= 4.82D-01 1.31D-01. 96 vectors produced by pass 3 Test12= 1.01D-14 1.01D-09 XBig12= 3.55D-04 2.62D-03. 68 vectors produced by pass 4 Test12= 1.01D-14 1.01D-09 XBig12= 5.18D-08 2.17D-05. 9 vectors produced by pass 5 Test12= 1.01D-14 1.01D-09 XBig12= 6.15D-12 2.53D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.01D-09 XBig12= 1.55D-15 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 464 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.661 -28.997 166.290 -3.952 1.978 126.000 409.879 -68.695 333.861 -15.667 3.935 251.732 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2327.600S 2017-05-18T02:53:29.000+02:00 -100.79766 -14.23706 -14.23391 -10.17126 -10.11073 -10.10831 -10.09998 -10.07453 -10.06642 -10.06104 -10.06067 -10.05014 -10.04971 -10.04926 -10.03543 -10.03526 -10.03061 -10.02982 -9.27656 -7.10259 -7.08860 -7.08791 -1.13552 -1.02071 -0.93543 -0.92024 -0.88121 -0.86970 -0.84299 -0.83186 -0.80434 -0.80315 -0.77473 -0.73214 -0.71542 -0.71243 -0.67957 -0.65362 -0.65107 -0.62724 -0.60426 -0.60133 -0.57458 -0.56843 -0.55354 -0.54876 -0.54217 -0.53460 -0.53007 -0.52460 -0.52085 -0.50566 -0.50197 -0.49749 -0.46841 -0.46156 -0.45857 -0.45722 -0.45206 -0.43280 -0.43073 -0.39329 -0.36817 -0.36438 -0.36063 -0.35224 -0.32676 -0.22121 -0.17312 -0.17133 -0.16620 -0.16242 -0.10694 -0.10330 -0.06766 -0.05653 -0.04963 -0.04265 -0.04030 -0.03305 -0.02153 -0.01876 -0.01391 -0.00568 0.00175 0.01021 0.01986 0.02306 0.02737 0.03729 0.04442 0.04919 0.05398 0.05758 0.06445 0.07700 0.08636 0.09693 0.10382 0.10769 0.11909 0.12707 0.13210 0.13819 0.15560 0.16114 0.16691 0.17520 0.17902 0.18455 0.18966 0.19500 0.20376 0.21212 0.21623 0.21956 0.22778 0.23033 0.23486 0.24174 0.25049 0.25219 0.25525 0.26734 0.27717 0.28160 0.28355 0.28627 0.29374 0.29714 0.30109 0.31159 0.32092 0.33127 0.33938 0.34370 0.36096 0.37839 0.38431 0.39185 0.40224 0.41889 0.44260 0.45001 0.46801 0.47604 0.49072 0.49839 0.51101 0.51296 0.52348 0.52995 0.56461 0.56932 0.58513 0.60286 0.64122 0.64753 0.65706 0.68179 0.68703 0.72541 0.74404 0.75673 0.77129 0.78013 0.79662 0.80168 0.80946 0.83705 0.85478 0.87735 0.88386 0.89626 0.91796 0.93399 0.94273 0.95454 0.98673 1.00216 1.01840 1.02767 1.04490 1.07957 1.08896 1.12300 1.14936 1.17371 1.18093 1.25641 1.31318 1.32939 1.33960 1.39151 5.78210 5.81362 5.81635 8.71488 22.15151 22.17912 22.27014 22.37905 22.39784 22.43084 22.44653 22.46414 22.47505 22.49851 22.51822 22.53016 22.57707 22.62168 22.65497 31.30315 31.35965 217.61696 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 Cl N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.010165 -0.181926 -0.425952 0.290872 0.390207 -0.580930 0.247507 0.516970 -0.332289 -0.735286 -0.324052 -0.207328 -0.190257 -0.357241 -0.427336 -0.189066 -0.184397 -0.135445 0.264851 0.259990 0.366719 0.261160 0.260270 0.299089 0.272639 0.267393 0.261459 0.263965 0.242659 0.245872 0.273405 0.276312 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N N C C C C C C C C C C C C C C C 0.010165 -0.181926 -0.059233 0.290872 0.390207 -0.056089 0.247507 0.516970 -0.071130 0.096713 -0.056659 0.054131 0.073709 -0.114581 -0.181464 0.084339 0.091914 -0.135445 1.00000 3.30323880e+00 1.69691529e+00 -1.12708404e-01 2.42661349e+02 -2.89970074e+01 1.66290430e+02 -3.95207816e+00 1.97782126e+00 1.25999797e+02 -12.3932 -6.8228 0.0018 0.0018 0.0026 2.0988 17.2280 31.4858 40.7322 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 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 17.1999 31.3843 40.7285 98.5712 104.7236 132.3811 153.1727 177.1971 257.1095 261.7101 293.3224 302.6207 321.3161 351.2428 405.4209 415.1389 426.8944 482.2669 492.4776 521.9486 567.2442 597.7565 626.1421 632.3727 653.2726 672.7455 682.0569 706.1366 748.3218 760.2678 767.8395 798.6953 833.2308 837.5993 847.2998 863.7226 892.2414 953.1492 956.1929 971.6259 982.3118 1002.0442 1002.3550 1012.7659 1018.8101 1046.3365 1078.9613 1111.3545 1118.8042 1148.3979 1183.5778 1191.7466 1204.3903 1220.4445 1242.8794 1264.1247 1299.6627 1310.1484 1335.9488 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