Gaussian 09 GINC-KIMIK2028 CBGUSER 000214677 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 243.62689999999986 0 1 AuxInfo=1/0/N:7,18,16,17,10,11,14,9,13,12,6,15,5,8,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,17.1/rA:31ClNN1CC3C3CC3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s6;s6;s3s4;s8;s9;s2s13s14;s10;s11;s16s17;s7;s7;s7;s9;s10;s11;s13;s14;s16;s17;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25109.inp" -scrdir="/scratch/" chk=000214677.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000214677 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 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 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 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 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 1 2 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 13 13 14 14 16 16 17 17 18 8 15 30 31 12 5 6 7 12 8 9 10 11 19 20 21 13 14 22 16 23 17 24 15 25 15 26 18 27 18 28 29 1.7264 1.4046 1.0086 1.0081 1.1544 1.5239 1.5321 1.5424 1.4816 1.4062 1.4035 1.4016 1.4037 1.0962 1.0967 1.099 1.3891 1.392 1.092 1.3983 1.0899 1.3968 1.0898 1.4135 1.088 1.4138 1.0867 1.3976 1.0891 1.3986 1.0888 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 30 5 5 5 6 6 7 4 4 8 4 4 10 4 4 4 19 19 20 1 1 5 5 5 14 6 6 16 6 6 17 8 8 15 9 9 15 2 2 13 10 10 18 11 11 18 16 16 17 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 30 31 31 6 7 12 7 12 12 8 9 9 10 11 11 19 20 21 20 21 21 5 13 13 14 22 22 16 23 23 17 24 24 15 25 25 15 26 26 13 14 14 18 27 27 18 28 28 17 29 29 117.757 117.7608 113.4794 110.894 113.6301 106.8263 107.1781 111.6417 106.6585 120.1985 122.6594 117.1419 121.2869 119.132 119.5119 112.115 111.2704 110.8194 108.4585 107.1839 106.7556 119.1509 117.7139 123.134 121.6222 120.0611 118.3165 120.0745 120.7932 119.1305 120.1901 120.1063 119.7007 118.5463 120.5292 120.9214 119.9521 119.8248 120.22 119.9927 120.3075 119.6015 120.3144 119.6677 120.0178 120.1996 119.8084 119.9918 119.7057 120.1565 120.1377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 3 3 12 12 4 4 1 1 -1 -2 181.8134 estimate D2E/DX2|estimate D2E/DX2 181.0782 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 30 30 31 31 6 6 7 7 12 12 5 5 7 7 12 12 5 5 5 6 6 6 12 12 12 4 4 9 9 4 4 8 8 4 4 11 11 4 4 10 10 1 1 5 5 5 5 22 22 6 6 23 23 6 6 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 13 14 13 14 8 9 8 9 8 9 10 11 10 11 10 11 19 20 21 19 20 21 19 20 21 1 13 1 13 14 22 14 22 16 23 16 23 17 24 17 24 15 25 15 25 15 26 15 26 18 27 18 27 18 28 18 28 2 14 2 14 2 13 2 13 17 29 17 29 16 29 16 29 -20.3157 163.3019 -162.1109 21.5068 -59.2006 120.9767 179.9968 0.1741 62.6606 -117.1621 141.8011 -41.2374 -93.6517 83.3098 22.8012 -160.2373 -59.6218 62.0421 -179.3377 177.5101 -60.826 57.7943 57.8118 179.4757 -61.904 -0.3041 -179.9009 179.5282 -0.0686 179.8842 0.0131 0.0563 -179.8147 177.672 -2.8155 0.7218 -179.7657 -177.6838 2.9371 -0.6675 179.9534 -179.8085 0.8239 -0.2062 -179.5738 0.2322 179.6001 -179.8946 -0.5267 -0.3844 179.5208 -179.9051 0.0002 0.2737 -179.5814 179.6553 -0.1997 -175.9164 0.4916 3.4486 179.8566 175.8871 -0.5094 -3.4782 -179.8747 -0.0138 179.8761 -179.9188 -0.0288 0.0691 -179.8208 179.9239 0.0339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48621 LenC2= 8772 LenP2D= 28898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.13D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00344 0.00427 0.00710 0.01027 0.01412 0.01532 0.01630 0.01837 0.01952 0.02042 0.02069 0.02076 0.02086 0.02090 0.02096 0.02108 0.02112 0.02116 0.02118 0.02123 0.02124 0.02171 0.03350 0.05410 0.05701 0.05773 0.06951 0.07837 0.08924 0.09061 0.14317 0.15924 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16014 0.16066 0.16115 0.16140 0.17126 0.20044 0.21945 0.22003 0.22062 0.22785 0.23445 0.23961 0.24958 0.25173 0.25726 0.27715 0.28847 0.29296 0.33144 0.33814 0.33906 0.34085 0.34277 0.34703 0.34832 0.34892 0.34927 0.34977 0.35053 0.35069 0.35262 0.38602 0.41590 0.41663 0.41715 0.42184 0.44738 0.45069 0.45327 0.45594 0.45862 0.45966 0.46251 0.46443 0.47383 0.48991 0.52908 1.21111 RFO step: Lambda=-1.41031618D-07. 1 2 0.00089568 0.00000034 0.00000024 0.00000006 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 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 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 3.45347 2.63086 1.91951 1.91936 2.25471 2.92708 2.93991 2.96359 2.81446 2.68306 2.68302 2.67376 2.67736 2.08573 2.08503 2.08278 2.65028 2.65725 2.06589 2.67007 2.07138 2.66771 2.07182 2.69107 2.06863 2.68991 2.07143 2.67073 2.07073 2.67231 2.07104 2.07066 2.11207 2.10771 2.06301 1.95606 1.96188 1.89822 1.86325 1.93936 1.84214 2.14575 2.12630 2.01113 2.12345 2.07680 2.07943 1.94770 1.92116 1.90358 1.91410 1.89287 1.88304 2.10632 2.02033 2.15652 2.14610 2.07944 2.05764 2.10137 2.09169 2.08994 2.10250 2.08913 2.09140 2.09275 2.08775 2.10268 2.10023 2.09020 2.09274 2.10568 2.11788 2.05962 2.09973 2.08793 2.09551 2.09850 2.08967 2.09501 2.08483 2.09930 2.09904 3.21141 3.15890 -0.01453 3.12613 -3.12506 0.01560 -1.08139 2.05658 3.10310 -0.04212 1.06975 -2.07546 2.49540 -0.73696 -1.63261 1.41821 0.36761 -2.86475 -1.03317 1.09632 -3.12411 3.09846 -1.05524 1.00752 1.03349 -3.12021 -1.05745 -0.01072 3.13643 3.13427 -0.00176 -3.13368 0.01005 0.00455 -3.13490 3.05623 -0.10597 0.00553 3.12652 -3.05850 0.10248 -0.00535 -3.12756 -3.13708 0.00129 -0.00079 3.13757 -0.00478 -3.14076 3.13470 -0.00128 -0.00407 3.13165 -3.12508 0.01064 0.00370 -3.13395 3.12588 -0.01177 3.14144 0.00075 0.00310 -3.13759 -3.13877 0.00192 -0.00279 3.13789 0.00233 3.13763 -3.13336 0.00193 -0.00215 -3.13744 3.13549 0.00020 -0.00008 -0.00001 -0.00005 -0.00005 -0.00010 -0.00004 -0.00001 -0.00002 0.00000 -0.00008 -0.00011 -0.00004 -0.00005 -0.00004 -0.00002 -0.00002 -0.00010 -0.00004 0.00001 -0.00005 -0.00002 -0.00005 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00006 -0.00002 -0.00006 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00009 -0.00010 -0.00007 -0.00006 -0.00006 -0.00005 -0.00005 -0.00002 -0.00004 -0.00007 -0.00003 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00009 -0.00004 0.00000 -0.00004 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00002 0.00009 -0.00003 0.00001 -0.00007 0.00003 0.00002 -0.00004 -0.00003 0.00001 0.00001 -0.00007 -0.00006 0.00002 0.00004 0.00002 0.00004 -0.00005 -0.00007 0.00012 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00009 0.00004 0.00005 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00003 0.00000 -0.00007 -0.00004 -0.00005 -0.00003 -0.00052 -0.00050 -0.00003 0.00012 0.00043 0.00058 0.00010 0.00016 -0.00006 0.00000 -0.00006 -0.00005 -0.00009 -0.00008 0.00023 0.00026 0.00021 0.00024 -0.00006 -0.00013 -0.00021 -0.00028 -0.00004 -0.00008 -0.00010 -0.00014 0.00010 0.00014 0.00008 0.00012 0.00015 0.00004 0.00011 0.00001 -0.00023 -0.00013 -0.00016 -0.00006 3.45311 2.63085 1.91940 1.91926 2.25464 2.92707 2.93990 2.96353 2.81447 2.68292 2.68282 2.67370 2.67726 2.08564 2.08497 2.08271 2.65012 2.65719 2.06591 2.66998 2.07132 2.66762 2.07179 2.69105 2.06864 2.68993 2.07137 2.67061 2.07069 2.67220 2.07099 2.07061 2.11202 2.10774 2.06305 1.95589 1.96170 1.89829 1.86330 1.93954 1.84219 2.14570 2.12624 2.01124 2.12355 2.07670 2.07945 1.94760 1.92106 1.90370 1.91411 1.89290 1.88308 2.10633 2.02036 2.15649 2.14605 2.07937 2.05776 2.10135 2.09168 2.08998 2.10248 2.08911 2.09143 2.09278 2.08771 2.10269 2.10024 2.09014 2.09279 2.10570 2.11792 2.05957 2.09973 2.08793 2.09550 2.09850 2.08967 2.09501 2.08485 2.09929 2.09902 3.21164 3.15852 -0.01418 3.12653 -3.12571 0.01499 -1.08191 2.05603 3.10277 -0.04249 1.06942 -2.07584 2.49622 -0.73567 -1.63208 1.41921 0.36832 -2.86357 -1.03415 1.09522 -3.12514 3.09776 -1.05606 1.00677 1.03253 -3.12129 -1.05846 -0.01079 3.13652 3.13424 -0.00163 -3.13371 0.01005 0.00448 -3.13495 3.05618 -0.10600 0.00502 3.12602 -3.05853 0.10260 -0.00492 -3.12697 -3.13699 0.00145 -0.00086 3.13758 -0.00484 -3.14081 3.13461 -0.00136 -0.00384 3.13191 -3.12487 0.01089 0.00364 -3.13408 3.12567 -0.01205 3.14141 0.00067 0.00300 -3.13773 -3.13867 0.00206 -0.00271 3.13802 0.00248 3.13767 -3.13325 0.00194 -0.00238 -3.13757 3.13533 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000024 0.003842 0.000896 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.609681e-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 1 2 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 13 13 14 14 16 16 17 17 18 8 15 30 31 12 5 6 7 12 8 9 10 11 19 20 21 13 14 22 16 23 17 24 15 25 15 26 18 27 18 28 29 1.8275 1.3922 1.0158 1.0157 1.1931 1.5489 1.5557 1.5683 1.4894 1.4198 1.4198 1.4149 1.4168 1.1037 1.1034 1.1022 1.4025 1.4062 1.0932 1.4129 1.0961 1.4117 1.0964 1.4241 1.0947 1.4234 1.0962 1.4133 1.0958 1.4141 1.0959 1.0957 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 15 15 30 5 5 5 6 6 7 4 4 8 4 4 10 4 4 4 19 19 20 1 1 5 5 5 14 6 6 16 6 6 17 8 8 15 9 9 15 2 2 13 10 10 18 11 11 18 16 16 17 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 30 31 31 6 7 12 7 12 12 8 9 9 10 11 11 19 20 21 20 21 21 5 13 13 14 22 22 16 23 23 17 24 24 15 25 25 15 26 26 13 14 14 18 27 27 18 28 28 17 29 29 121.0126 120.7627 118.2016 112.0738 112.4073 108.7597 106.7566 111.1169 105.547 122.9424 121.8278 115.2295 121.6645 118.9919 119.1424 111.5951 110.0742 109.0669 109.6697 108.4535 107.8905 120.6834 115.7561 123.5598 122.9625 119.1431 117.8944 120.3999 119.8448 119.7448 120.4642 119.6982 119.8283 119.9055 119.6194 120.4748 120.3345 119.7597 119.9051 120.6468 121.3455 118.0077 120.3057 119.6295 120.064 120.2349 119.7295 120.0352 119.452 120.2811 120.2659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 3 12 4 1 -1 184.0001 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 30 30 31 31 6 6 7 7 12 12 5 5 7 7 12 12 5 5 5 6 6 6 12 12 12 4 4 9 9 4 4 8 8 4 4 11 11 4 4 10 10 1 1 5 5 5 5 22 22 6 6 23 23 6 6 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 13 14 13 14 8 9 8 9 8 9 10 11 10 11 10 11 19 20 21 19 20 21 19 20 21 1 13 1 13 14 22 14 22 16 23 16 23 17 24 17 24 15 25 15 25 15 26 15 26 18 27 18 27 18 28 18 28 2 14 2 14 2 13 2 13 17 29 17 29 16 29 16 -0.8327 179.1139 -179.0526 0.8941 -61.959 117.8336 177.7943 -2.4132 61.2924 -118.915 142.9758 -42.2246 -93.5419 81.2577 21.0624 -164.138 -59.1961 62.8143 -178.9981 177.5285 -60.4611 57.7266 59.2145 -178.7751 -60.5874 -0.6143 179.7041 179.5805 -0.1011 -179.5468 0.5757 0.2608 -179.6167 175.1089 -6.0718 0.3169 179.1362 -175.2391 5.8716 -0.3065 -179.1958 -179.7415 0.0738 -0.0455 179.7698 -0.2737 -179.9521 179.6053 -0.0731 -0.2333 179.4303 -179.0538 0.6098 0.2119 -179.5623 179.0997 -0.6744 179.9914 0.043 0.1777 -179.7707 -179.838 0.11 -0.16 179.788 0.1337 179.7727 -179.5285 0.1106 -0.123 -179.7621 179.6504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 243.62689999999986 AuxInfo=1/0/N:7,18,16,17,10,11,14,9,13,12,6,15,5,8,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,17.1/rA:31ClNN1CC3C3CC3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s6;s6;s3s4;s8;s9;s2s13s14;s10;s11;s16s17;s7;s7;s7;s9;s10;s11;s13;s14;s16;s17;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.109786 0.000000 3.470793 7.005088 0.000000 3.019690 5.759980 2.635610 0.000000 2.706088 4.236769 3.406428 1.523859 0.000000 3.000585 6.437220 3.516913 1.532075 2.516876 0.000000 4.560738 6.557798 3.397774 1.542403 2.566200 2.474287 0.000000 1.726375 3.695282 3.754567 2.540734 1.406220 3.075603 3.876597 0.000000 3.992068 3.712293 4.435610 2.569137 1.403544 3.630659 2.908740 2.397533 0.000000 3.447613 7.653394 3.552407 2.557714 3.741729 1.401559 3.347344 4.094070 4.948983 0.000000 3.534568 6.182492 4.842397 2.532064 2.918265 1.403658 3.223008 3.354224 3.737175 2.423394 0.000000 2.989093 6.354107 1.154406 1.481638 2.413407 2.493361 2.425797 2.996870 3.504652 2.857571 3.769080 0.000000 2.672141 2.440439 4.934254 3.840330 2.458117 4.378218 5.023660 1.389067 2.807083 5.432766 4.390886 4.285587 0.000000 4.501960 2.444539 5.474334 3.850769 2.440542 4.785320 4.298933 2.775676 1.391975 6.110562 4.688348 4.654641 2.443555 0.000000 3.986824 1.404578 5.694618 4.357353 2.833900 5.096573 5.194377 2.409153 2.429286 6.321546 4.968779 4.981358 1.413497 1.413771 0.000000 4.258029 8.500347 4.883257 3.839604 4.872507 2.425681 4.530812 5.070899 6.038910 1.398324 2.793811 4.244943 6.307635 7.120094 7.243255 0.000000 4.329427 7.207630 5.886286 3.822387 4.274095 2.427557 4.439233 4.496487 5.095177 2.796527 1.396762 4.903475 5.438488 5.946999 6.101227 2.418032 0.000000 4.646455 8.307267 5.906886 4.337344 5.091084 2.806153 4.981814 5.242572 6.103841 2.425204 2.423300 5.098183 6.314017 7.054895 7.152329 1.397642 1.398616 0.000000 5.058682 6.500040 3.440516 2.203118 2.851362 3.455501 1.096206 4.190535 2.856081 4.303556 4.216389 2.678424 5.196422 4.165740 5.185861 5.557518 5.489531 6.061261 0.000000 5.049338 6.495534 4.441760 2.192957 2.857207 2.730160 1.096704 4.190921 2.882163 3.772038 2.984231 3.399078 5.203879 4.192994 5.202506 4.738176 4.139240 4.893297 1.779243 0.000000 5.088021 7.618894 3.478690 2.189013 3.513315 2.699191 1.099003 4.712518 4.001085 3.127053 3.599756 2.693634 5.954376 5.392696 6.240942 4.237135 4.595607 4.863814 1.766727 1.762244 0.000000 4.871711 4.579705 4.719217 2.793393 2.167460 3.907408 2.510299 3.397541 1.091995 5.197606 4.036421 3.783122 3.898913 2.138241 3.409151 6.300233 5.383869 6.382371 2.272534 2.313629 3.585427 0.000000 3.676123 8.101203 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4.055782 3.923524 4.363693 3.916183 2.175907 3.441689 4.140664 2.794730 3.911387 3.351736 4.344115 0.000000 2.824290 2.700888 5.712348 4.772946 3.464288 5.218973 6.049582 2.163972 3.897045 6.170180 5.246142 5.113431 1.094674 3.442511 2.192588 7.003101 6.204072 7.024345 6.214533 6.241129 6.929747 4.990093 6.490006 4.830599 0.000000 5.713800 2.704719 6.523484 4.765065 3.464829 5.745177 4.884570 3.888037 2.170016 7.120699 5.558626 5.655968 3.440277 1.096154 2.187135 8.132237 6.805677 8.002513 4.604563 4.611888 5.982692 2.461745 7.534589 4.636552 4.360436 0.000000 5.294903 9.719417 5.362919 4.766695 5.924670 3.442918 5.399608 6.185718 7.109149 2.174407 3.915660 4.912313 7.463595 8.258625 8.437338 1.095783 3.437122 2.179400 6.391681 5.671920 4.913884 7.294208 2.498533 5.011906 7.849041 9.168898 0.000000 5.395539 7.573918 6.994910 4.735150 5.008597 3.445137 5.230003 5.285690 5.587221 3.917546 2.174498 5.931153 6.050912 6.317731 6.546541 3.436952 1.095945 2.179978 6.254819 4.709201 5.437292 5.796637 5.013547 2.500536 6.545930 6.986552 4.346053 0.000000 5.925107 9.456167 7.016875 5.490283 6.264543 3.937824 6.055870 6.475941 7.203986 3.444987 3.443749 6.224255 7.509934 8.155790 8.313661 2.181694 2.182285 1.095743 7.152921 5.873667 5.841793 7.401177 4.346817 4.347139 7.882490 8.961993 2.514763 2.514953 0.000000 5.244065 1.015762 7.607661 6.420120 4.888954 7.065253 7.330692 4.057790 4.555054 8.232945 6.853523 6.957052 2.665177 3.377356 2.104082 9.082879 7.853680 8.919442 7.276343 7.304600 8.365190 5.493789 8.624773 6.110292 2.487659 3.717133 10.025086 7.967184 9.759819 0.000000 6.113622 1.015680 7.865451 6.419448 4.890486 7.228507 6.976466 4.543824 4.070562 8.536081 6.953221 7.124433 3.370146 2.674287 2.101497 9.453519 8.052411 9.245028 6.782527 6.805388 8.069557 4.760485 8.959714 6.051734 3.713345 2.493196 10.465393 8.117360 10.127462 1.743123 0.000000 0.6055984 0.2690321 0.2586731 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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48621 LenC2= 8717 LenP2D= 28615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.99D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1147.59688632350 -1147.66213062279 -0.065244299291 -1147.79740943707 -0.135278814274 -1147.20894631188 0.588463125184 -1147.84732798173 -0.638381669842 -1147.90678192029 -0.059453938562 -1147.90784989735 -0.001067977065 -1147.90795798272 -0.000108085366 -1147.90798308041 -0.000025097687 -1147.90798843387 -0.000005353460 -1147.90801268749 -0.000024253628 -1147.90801302497 -0.000000337481 -1147.90801277545 0.000000249528 -1147.90801308271 -0.000000307262 -1147.90801309359 -0.000000010884 -1147.90801309383 -0.000000000233 -1147.90801309385 -0.000000000025 -1147.90801309386 -0.000000000013 -1147.90801309 18 1.143953658611e+03 -5.441647889451e+03 1.775019802495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34353286e+00 1.37706475e+00 -9.21844072e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 0.023630834 -0.002034660 0.039648616 0.004354565 -0.008101455 0.000513616 0.003524775 -0.075928609 0.043837076 0.001498276 -0.005125531 -0.000558425 0.000435143 -0.001312599 -0.005396515 0.000222682 -0.003414204 0.000736345 0.001080084 -0.003974550 -0.009745600 -0.016092746 0.001971461 -0.017981246 0.002547145 -0.003427106 -0.007250060 0.003398058 -0.005678494 -0.000124981 -0.005059644 0.001101058 -0.004736778 0.000080560 0.068817983 -0.042877374 -0.006013589 0.001688725 -0.003615829 -0.004442952 0.002050226 0.000498299 -0.010810755 0.009788240 0.001273395 0.007873034 -0.004129476 0.003547301 -0.001003781 0.008675173 -0.002749587 0.007406480 0.007195523 0.002194869 -0.004310751 -0.003626865 -0.000819831 -0.000807472 0.004971543 -0.001316823 0.002684329 -0.000581339 0.002428498 0.000918375 -0.000657360 -0.000555530 -0.001443211 -0.003982359 0.001285536 -0.003967359 0.000967164 -0.001182719 -0.000717213 0.001362006 0.003955127 -0.004648744 0.001254753 -0.004012132 0.003861269 -0.001391550 0.002058752 -0.000547649 0.004646258 -0.001238340 0.003806792 0.003497340 0.001255075 -0.000979969 0.004002335 0.010736918 -0.006476564 0.001376370 -0.009807653 0.075928609 0.014111405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1147.92295885362 -1147.92297177294 -0.000012919320 -1147.92297165197 0.000000120966 -1147.92297182922 -0.000000177250 -1147.92297183298 -0.000000003762 -1147.92297183762 -0.000000004634 -1147.92297183787 -0.000000000256 -1147.92297183789 -0.000000000018 -1147.92297183789 -0.000000000004 -1147.92297184 9 1.142976031859e+03 -5.380107241752e+03 1.744893374845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.699537 -14.023645 -14.004168 -9.970654 -9.969747 -9.969187 -9.938791 -9.929994 -9.923455 -9.920140 -9.916825 -9.913466 -9.907059 -9.906207 -9.906109 -9.905726 -9.905328 -9.903803 -9.178588 -7.004331 -6.990639 -6.990254 -0.857926 -0.832496 -0.808315 -0.782999 -0.757902 -0.742195 -0.682126 -0.675023 -0.670062 -0.659613 -0.608828 -0.563139 -0.560926 -0.547538 -0.533845 -0.493674 -0.482051 -0.476182 -0.460153 -0.428693 -0.420152 -0.409150 -0.397207 -0.392777 -0.386364 -0.374957 -0.373003 -0.364692 -0.360187 -0.353009 -0.339208 -0.322781 -0.320708 -0.308966 -0.306849 -0.302930 -0.290808 -0.283437 -0.279642 -0.270145 -0.262339 -0.226198 -0.224015 -0.219900 -0.188210 -0.050503 -0.041975 -0.038620 -0.034709 -0.015746 -0.001819 0.005775 0.044658 0.075346 0.086179 0.088318 0.092132 0.099032 0.104292 0.117264 0.126286 0.132738 0.138301 0.145290 0.152618 0.154585 0.162246 0.166338 0.176194 0.182604 0.196106 0.202403 0.206158 0.222402 0.240670 0.243368 0.256442 0.258771 0.266013 0.270452 0.275509 0.282033 0.285171 0.287606 0.309192 0.313235 0.323001 0.330083 0.333253 0.341227 0.350846 0.355362 0.357489 0.360488 0.372052 0.375622 0.380592 0.387918 0.399094 0.404861 0.409812 0.412552 0.415818 0.425169 0.430460 0.432090 0.446240 0.451270 0.458824 0.474719 0.479500 0.491936 0.498873 0.506066 0.508642 0.526278 0.528297 0.547672 0.552138 0.570363 0.596176 0.606594 0.612311 0.627963 0.632688 0.640856 0.658011 0.664378 0.675228 0.699133 0.703551 0.723551 0.733564 0.755225 0.766394 0.790689 0.811684 0.827105 0.832656 0.872510 0.891400 0.898423 0.913937 0.935313 0.946407 0.958144 0.963458 0.983080 0.987693 1.026679 1.045891 1.055266 1.070714 1.103349 1.113448 1.119648 1.124041 1.150262 1.166209 1.182356 1.202770 1.271204 1.307320 1.327736 1.351940 1.378229 1.405705 1.458503 1.485237 1.525065 5.912981 5.921293 5.970584 8.877726 22.275307 22.371815 22.535329 22.552677 22.561024 22.572819 22.583540 22.611880 22.656026 22.675126 22.689076 22.704042 22.732107 22.777121 22.786208 31.477953 31.511810 217.787812 137.016795 22.046996 22.047595 15.958123 15.955125 15.957576 15.947693 15.954829 15.954934 15.954388 15.953602 15.954560 15.955641 15.955624 15.955518 15.956260 15.954367 15.954300 21.398137 20.479100 20.497450 20.497390 1.838803 2.051893 1.965432 1.659437 2.118491 1.619373 1.723858 1.637872 1.828180 1.667616 1.461610 1.492322 1.581974 1.489436 1.526757 1.309571 1.457679 1.106312 1.424549 1.324181 1.382051 1.319905 1.368056 1.256785 1.632915 1.299308 1.261861 1.077280 1.439731 1.159099 1.300561 1.249980 1.438046 1.404947 1.494216 1.414008 1.849806 1.675601 1.556805 1.514529 2.182473 1.211982 1.542348 1.342553 1.521824 1.430847 1.521151 1.512334 1.544373 2.507925 1.829151 1.990753 1.275992 1.535205 1.408432 1.295098 1.581518 1.245301 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 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 0.74384 1.22400 0.97496 1.00955 1.09055 0.93466 1.79603 1.80226 1.78905 0.22768 0.22750 0.22842 0.83908 0.91504 0.74855 0.82476 0.95978 0.70221 1.15902 0.83143 0.81033 0.75618 0.98574 1.18372 0.98861 0.23973 0.50784 0.23458 1.16043 0.82961 0.95130 0.75561 0.82004 1.01063 0.88161 0.22025 0.17517 0.20836 1.17434 0.81375 0.72459 0.62176 0.88446 0.84035 0.87387 -0.00273 0.02757 0.02290 1.17432 0.81394 0.74223 0.40530 0.87402 0.83680 0.89099 -0.09220 0.16770 -0.41374 1.17442 0.81387 0.75318 0.42171 0.87121 0.89538 0.80388 -0.11011 -0.18444 0.12243 1.17426 0.81420 0.72475 0.73913 0.94054 0.93148 0.83023 0.26108 0.21427 0.12621 1.17449 0.81373 0.73852 0.79343 0.86577 0.84351 0.81997 0.09963 0.22054 -0.02411 1.17438 0.81400 0.75130 0.56533 0.89594 0.78619 0.93398 0.03078 0.22194 0.20059 1.17437 0.81401 0.75050 0.57118 0.88944 0.93966 0.78916 0.05431 0.19755 0.20920 1.17437 0.81401 0.75076 0.55100 0.91954 0.90711 0.79314 0.16071 0.06447 0.25379 1.17466 0.81358 0.78327 0.35801 0.77718 0.90815 0.81395 0.24079 0.14550 0.20150 1.17427 0.81409 0.74136 0.54119 0.88381 0.84107 0.92403 0.14059 0.24351 0.15232 1.17429 0.81413 0.74095 0.55086 0.90838 0.83284 0.89950 0.21793 0.25113 0.07984 1.17444 0.81409 0.76912 0.32243 0.82839 0.78521 0.94334 -0.04815 0.13760 -0.26263 1.17442 0.81412 0.75514 0.52999 0.91157 0.90852 0.78385 0.14646 -0.02405 0.22960 1.17441 0.81412 0.75477 0.53126 0.89241 0.93032 0.78207 -0.00850 0.15624 0.20467 1.17442 0.81416 0.75495 0.53931 0.90481 0.91580 0.78224 0.10282 0.05539 0.20197 0.51030 0.25533 0.51057 0.25518 0.50993 0.23565 0.51817 0.22969 0.51364 0.23233 0.51541 0.23491 0.51080 0.23886 0.51463 0.26218 0.51588 0.25688 0.51624 0.25920 0.51587 0.25569 0.49429 0.19231 0.49459 0.19349 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl 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 -0.037917 -0.697173 -0.013007 0.019151 0.600650 0.438464 -0.756160 -0.345480 -0.374406 -0.389378 -0.388907 -0.216600 -0.456237 -0.469862 0.536150 -0.229628 -0.231771 -0.245877 0.234365 0.234251 0.254426 0.252132 0.254029 0.249690 0.250343 0.223185 0.227242 0.224564 0.228433 0.313405 0.311922 0.00000 -1.51730427e+00 1.81580637e+00 -1.09955048e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8566 4.6153 -2.7948 6.6321 -80.2853 -122.8368 -108.4049 -6.0100 0.3056 6.5942 23.5571 -18.9945 -4.5626 -6.0100 0.3056 6.5942 -108.0353 72.5173 -42.8935 1.6771 60.6556 11.8260 -24.6900 3.3837 -30.3021 -5.2265 -3042.8602 -1521.6721 -1060.1106 -236.4384 79.9122 112.1744 39.3807 15.1074 10.6659 -816.8128 -783.4758 -412.9167 32.3471 -20.8935 -30.2943 0 -1147.9229718 5.225E-9 2.867E-5 17.5141005,-14.1219121,-3.3921884,-4.4683015,0.2272263,4.9026627 C01 [X(C15H13Cl1N2)] -1.5173043 1.8158064 -1.0995505 @ -0.000049499 0.000001431 -0.000065761 -0.000046639 0.000011022 0.000012052 0.000003317 0.000083185 -0.000050306 0.000023777 -0.000016656 0.000007994 -0.000081196 0.000049640 -0.000013569 0.000031932 0.000034921 -0.000020723 -0.000011415 -0.000007296 -0.000035032 -0.000003620 0.000011033 0.000008742 0.000029462 0.000005113 0.000047950 0.000019272 0.000023531 0.000005945 0.000020921 -0.000004919 0.000009473 -0.000036145 -0.000092146 0.000043290 0.000074012 -0.000038773 -0.000023855 0.000023418 -0.000008032 -0.000003277 -0.000012648 0.000002058 0.000019687 -0.000033537 0.000023748 -0.000016136 0.000010814 -0.000037074 0.000021827 -0.000033619 -0.000036356 -0.000001962 0.000023905 0.000022023 0.000021708 -0.000015718 -0.000007444 0.000021728 -0.000022334 0.000014955 -0.000004305 0.000020958 -0.000002998 -0.000005839 -0.000011972 0.000018600 0.000001595 0.000005776 -0.000004064 0.000021007 0.000007779 -0.000000483 0.000001109 0.000026322 0.000000620 0.000012071 -0.000012017 0.000000981 -0.000010787 0.000004032 -0.000017718 0.000007554 -0.000011958 -0.000016359 -0.000002611 0.000023029 -0.000014822 -0.000046185 0.000033591 0.000002280 0.000036616 243.62689999999986 AuxInfo=1/0/N:7,18,16,17,10,11,14,9,13,12,6,15,5,8,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,17.1/rA:31ClNN1CC3C3CC3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s6;s6;s3s4;s8;s9;s2s13s14;s10;s11;s16s17;s7;s7;s7;s9;s10;s11;s13;s14;s16;s17;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000214677 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H13ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.62689999999986 0 1 AuxInfo=1/0/N:7,18,16,17,10,11,14,9,13,12,6,15,5,8,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,17.1/rA:31ClNN1CC3C3CC3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s6;s6;s3s4;s8;s9;s2s13s14;s10;s11;s16s17;s7;s7;s7;s9;s10;s11;s13;s14;s16;s17;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2913.inp" -scrdir="/scratch/" chk=000214677-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 000214677 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 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 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 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 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| 0.000230 0.000052 0.107254 0.028700 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.433066e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1344.3148180121 214 496 214 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.62689999999986 AuxInfo=1/0/N:7,18,16,17,10,11,14,9,13,12,6,15,5,8,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,17.1/rA:31ClNN1CC3C3CC3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s6;s6;s3s4;s8;s9;s2s13s14;s10;s11;s16s17;s7;s7;s7;s9;s10;s11;s13;s14;s16;s17;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.184501 0.000000 3.689801 7.201609 0.000000 3.206258 5.838895 2.680783 0.000000 2.829087 4.289977 3.515152 1.548947 0.000000 3.267061 6.581942 3.569845 1.555733 2.575015 0.000000 4.768511 6.593063 3.412028 1.568266 2.590489 2.507307 0.000000 1.827496 3.721611 3.926488 2.609015 1.419813 3.213425 3.936244 0.000000 4.111418 3.733605 4.562023 2.595112 1.419793 3.669551 2.906264 2.397950 0.000000 3.745170 7.831836 3.593206 2.594848 3.816873 1.414893 3.390370 4.263711 5.007106 0.000000 3.823725 6.362936 4.923509 2.562081 2.989914 1.416795 3.238181 3.517487 3.770399 2.441650 0.000000 3.173334 6.479472 1.193141 1.489350 2.470064 2.511572 2.435096 3.103917 3.577559 2.880155 3.808049 0.000000 2.744834 2.446900 5.141113 3.914054 2.486832 4.521381 5.072283 1.402467 2.802676 5.617340 4.563023 4.414183 0.000000 4.617664 2.454814 5.651346 3.903785 2.483058 4.860873 4.307268 2.792019 1.406155 6.210375 4.761712 4.765672 2.440877 0.000000 4.092036 1.392190 5.917795 4.446709 2.897798 5.233117 5.243333 2.446699 2.454633 6.491366 5.120182 5.129508 1.424056 1.423437 0.000000 4.609381 8.736639 4.945867 3.890554 4.972455 2.453895 4.566719 5.289160 6.108637 1.412941 2.819910 4.288230 6.550433 7.239556 7.454109 0.000000 4.673420 7.447795 5.982234 3.868434 4.369459 2.455254 4.454424 4.708018 5.143304 2.821623 1.411694 4.958968 5.671879 6.042202 6.295637 2.441827 0.000000 5.021862 8.573300 5.997792 4.394764 5.202003 2.842092 5.009037 5.481290 6.171676 2.451349 2.450125 5.158035 6.580497 7.174581 7.376198 1.413290 1.414128 0.000000 5.221598 6.488874 3.449185 2.225259 2.859632 3.492566 1.103721 4.211914 2.849374 4.352690 4.240245 2.690536 5.203184 4.157077 5.200372 5.602208 5.514660 6.098561 0.000000 5.243006 6.510511 4.463837 2.205603 2.864795 2.740315 1.103353 4.229124 2.851461 3.794222 2.964083 3.407424 5.225223 4.166976 5.219351 4.747385 4.113839 4.884495 1.804272 0.000000 5.294937 7.659187 3.434966 2.191690 3.530268 2.701191 1.102160 4.773943 4.000313 3.134541 3.588047 2.663293 6.009027 5.404244 6.294718 4.232058 4.577769 4.850670 1.789713 1.783058 0.000000 4.997634 4.599349 4.804947 2.792534 2.173184 3.901321 2.470902 3.399138 1.093224 5.205887 4.011367 3.825476 3.895603 2.147274 3.430471 6.304785 5.360278 6.375546 2.254493 2.242906 3.552193 0.000000 3.899776 8.239393 2.886372 2.804566 4.138266 2.178769 3.554987 4.571212 5.374163 1.096125 3.436893 2.506026 5.963686 6.610837 6.884388 2.175933 3.917642 3.441688 4.346907 4.220657 3.145892 5.554577 0.000000 4.031903 5.546408 5.335165 2.747045 2.662567 2.179092 3.289268 3.247703 3.088887 3.435822 1.096360 4.159293 4.055782 3.923525 4.363693 3.916183 2.175906 3.441689 4.140664 2.794730 3.911387 3.351737 4.344116 0.000000 2.824290 2.700889 5.712348 4.772946 3.464288 5.218973 6.049583 2.163972 3.897045 6.170180 5.246141 5.113432 1.094674 3.442511 2.192589 7.003101 6.204072 7.024345 6.214534 6.241129 6.929747 4.990093 6.490007 4.830600 0.000000 5.713800 2.704719 6.523483 4.765065 3.464828 5.745176 4.884570 3.888036 2.170016 7.120698 5.558626 5.655968 3.440277 1.096154 2.187134 8.132236 6.805676 8.002513 4.604563 4.611887 5.982691 2.461744 7.534589 4.636552 4.360436 0.000000 5.294903 9.719417 5.362919 4.766695 5.924670 3.442918 5.399607 6.185718 7.109148 2.174407 3.915660 4.912313 7.463595 8.258625 8.437338 1.095783 3.437122 2.179399 6.391681 5.671920 4.913885 7.294208 2.498533 5.011906 7.849040 9.168897 0.000000 5.395539 7.573919 6.994910 4.735151 5.008597 3.445137 5.230003 5.285690 5.587221 3.917546 2.174499 5.931153 6.050912 6.317732 6.546541 3.436952 1.095945 2.179978 6.254819 4.709201 5.437292 5.796637 5.013546 2.500536 6.545930 6.986552 4.346052 0.000000 5.925107 9.456167 7.016875 5.490283 6.264543 3.937824 6.055869 6.475940 7.203985 3.444986 3.443749 6.224254 7.509934 8.155790 8.313661 2.181693 2.182284 1.095743 7.152920 5.873666 5.841793 7.401177 4.346816 4.347138 7.882490 8.961992 2.514763 2.514952 0.000000 5.244066 1.015761 7.607661 6.420121 4.888954 7.065254 7.330693 4.057790 4.555055 8.232945 6.853523 6.957053 2.665177 3.377355 2.104082 9.082879 7.853680 8.919442 7.276343 7.304600 8.365190 5.493789 8.624774 6.110293 2.487660 3.717133 10.025086 7.967185 9.759819 0.000000 6.113623 1.015680 7.865451 6.419448 4.890486 7.228507 6.976466 4.543824 4.070562 8.536081 6.953220 7.124433 3.370146 2.674286 2.101497 9.453518 8.052410 9.245028 6.782527 6.805387 8.069556 4.760485 8.959714 6.051734 3.713346 2.493196 10.465392 8.117360 10.127461 1.743123 0.000000 C15H13ClN2 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 0 243.62689999999986 AuxInfo=1/0/N:7,18,16,17,10,11,14,9,13,12,6,15,5,8,4,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,17.1/rA:31ClNN1CC3C3CC3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s6;s6;s3s4;s8;s9;s2s13s14;s10;s11;s16s17;s7;s7;s7;s9;s10;s11;s13;s14;s16;s17;s18;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6055983 0.2690320 0.2586731 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48621 LenC2= 8717 LenP2D= 28615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.99D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1147.63805536791 -1147.68345998967 -0.045404621765 -1147.78709458386 -0.103634594188 -1147.37146503348 0.415629550380 -1147.89018569328 -0.518720659799 -1147.92115883403 -0.030973140752 -1147.92271366631 -0.001554832283 -1147.92283795778 -0.000124291467 -1147.92285710494 -0.000019147159 -1147.92286419323 -0.000007088287 -1147.92297548849 -0.000111295266 -1147.92297579382 -0.000000305321 -1147.92297559208 0.000000201735 -1147.92297590009 -0.000000308009 -1147.92297594235 -0.000000042260 -1147.92297594286 -0.000000000506 -1147.92297594304 -0.000000000190 -1147.92297594305 -0.000000000008 -1147.92297594 18 1.142975918118e+03 -5.380107053351e+03 1.744893341278e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604857. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 4.35D+02 9.18D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 9.44D+01 2.12D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 6.20D-01 6.54D-02. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 6.47D-04 4.95D-03. 73 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 1.58D-07 2.78D-05. 14 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 1.22D-11 2.33D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 3.63D-15 5.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 462 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.474 -12.226 155.293 -22.799 4.168 148.922 402.488 -43.698 299.169 -66.370 22.534 302.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2330.300S 2017-11-25T02:30:43.000+01:00 -100.69954 -14.02364 -14.00418 -9.97066 -9.96975 -9.96919 -9.93880 -9.93000 -9.92345 -9.92014 -9.91683 -9.91346 -9.90706 -9.90621 -9.90611 -9.90573 -9.90533 -9.90379 -9.17859 -7.00434 -6.99064 -6.99025 -0.85792 -0.83250 -0.80832 -0.78300 -0.75791 -0.74220 -0.68213 -0.67502 -0.67006 -0.65961 -0.60883 -0.56314 -0.56093 -0.54754 -0.53384 -0.49368 -0.48205 -0.47618 -0.46015 -0.42869 -0.42015 -0.40915 -0.39720 -0.39277 -0.38636 -0.37496 -0.37300 -0.36469 -0.36018 -0.35301 -0.33921 -0.32278 -0.32071 -0.30896 -0.30685 -0.30293 -0.29081 -0.28344 -0.27965 -0.27014 -0.26234 -0.22620 -0.22401 -0.21990 -0.18821 -0.05050 -0.04198 -0.03862 -0.03471 -0.01575 -0.00183 0.00578 0.04466 0.07534 0.08618 0.08832 0.09213 0.09903 0.10429 0.11726 0.12629 0.13274 0.13831 0.14529 0.15263 0.15458 0.16224 0.16634 0.17620 0.18260 0.19612 0.20240 0.20616 0.22239 0.24069 0.24338 0.25645 0.25877 0.26601 0.27043 0.27548 0.28203 0.28516 0.28759 0.30920 0.31324 0.32301 0.33010 0.33326 0.34123 0.35085 0.35539 0.35751 0.36048 0.37206 0.37565 0.38059 0.38791 0.39909 0.40487 0.40982 0.41258 0.41583 0.42515 0.43045 0.43210 0.44623 0.45126 0.45881 0.47471 0.47949 0.49195 0.49885 0.50606 0.50866 0.52627 0.52831 0.54764 0.55213 0.57036 0.59619 0.60658 0.61232 0.62796 0.63268 0.64088 0.65801 0.66441 0.67523 0.69910 0.70357 0.72355 0.73358 0.75523 0.76638 0.79069 0.81168 0.82711 0.83266 0.87250 0.89138 0.89842 0.91394 0.93531 0.94641 0.95814 0.96346 0.98309 0.98768 1.02667 1.04589 1.05529 1.07075 1.10335 1.11345 1.11966 1.12403 1.15026 1.16621 1.18236 1.20276 1.27121 1.30734 1.32772 1.35194 1.37823 1.40571 1.45852 1.48523 1.52507 5.91292 5.92127 5.97052 8.87770 22.27531 22.37182 22.53533 22.55268 22.56102 22.57282 22.58354 22.61188 22.65603 22.67513 22.68908 22.70404 22.73210 22.77712 22.78621 31.47796 31.51179 217.78781 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl 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 -0.037991 -0.697228 -0.012945 0.019161 0.600286 0.438634 -0.756158 -0.345346 -0.374129 -0.389549 -0.388813 -0.216664 -0.456335 -0.469829 0.536221 -0.229633 -0.231816 -0.245864 0.234361 0.234257 0.254398 0.252127 0.254044 0.249668 0.250401 0.223182 0.227226 0.224579 0.228424 0.313406 0.311924 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl N N C C C C C C C C C C C C C C C -0.037991 -0.071898 -0.012945 0.019161 0.600286 0.438634 -0.033142 -0.345346 -0.122003 -0.135506 -0.139144 -0.216664 -0.205934 -0.246646 0.536221 -0.002407 -0.007237 -0.017440 0.00000 1.55752773e+00 -1.60985737e+00 -1.33798392e+00 2.29474017e+02 -1.22258594e+01 1.55293173e+02 -2.27987904e+01 4.16837388e+00 1.48921928e+02 -6.9654 -0.0014 -0.0003 0.0021 3.1348 6.7641 34.8386 39.2444 56.3274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.4474 39.2160 56.3206 99.5516 116.5389 135.3816 170.1620 186.0474 204.8703 238.0752 258.5515 297.4498 311.5636 338.0859 351.8667 374.5641 388.3911 398.9499 403.6667 427.4604 439.4893 459.2320 482.8961 517.5776 578.4554 595.3760 610.8932 616.6383 662.4929 681.1356 704.5438 721.2804 772.8468 806.7433 825.6674 853.4683 855.4451 882.3566 896.5532 927.0321 948.4042 980.9456 990.2065 995.9254 1003.2994 1019.3092 1028.6148 1046.1354 1076.2308 1082.5070 1122.4660 1165.1318 1172.5479 1192.8598 1198.4601 1217.3550 1266.3059 1321.2073 1329.4686 1367.8121 1379.3742 1387.6524 1428.8497 1436.5811 1474.9793 1478.0619 1484.3083 1503.8199 1562.0299 1593.3807 1610.8406 1631.3699 1646.0772 2182.7155 2995.0813 3099.8269 3106.1357 3120.8427 3127.0356 3130.5960 3137.7640 3147.4715 3151.9337 3163.8138 3168.6114 3566.1658 3705.5838 4.0409 6.6802 5.5910 6.0341 8.0252 6.3447 5.9717 5.3556 4.6341 4.3188 4.8853 3.1177 2.2666 1.4261 3.8423 1.0748 1.2330 7.3446 2.8285 4.4480 5.8473 3.7656 4.8817 3.7583 5.5918 4.2869 4.0486 6.3703 5.6069 7.2522 1.7183 3.6150 1.8683 1.6603 2.5740 1.6305 1.2713 3.9127 2.7376 1.4502 1.3654 1.3863 5.6252 1.3886 3.4971 2.5349 1.9324 2.0864 1.7060 1.7360 2.1954 1.4077 1.0528 1.1178 3.3292 2.2557 1.6819 1.3404 2.3184 4.5892 8.0642 1.1816 3.9721 2.2591 1.2293 1.2375 1.3888 3.4533 6.5711 6.2724 6.0060 2.9876 1.4870 12.6638 1.0344 1.1017 1.1003 1.0852 1.0872 1.0894 1.0918 1.0962 1.0921 1.1015 1.0933 1.0451 1.1041 0.0028 0.0061 0.0104 0.0352 0.0642 0.0685 0.1019 0.1092 0.1146 0.1442 0.1924 0.1625 0.1296 0.0960 0.2803 0.0888 0.1096 0.6887 0.2716 0.4789 0.6654 0.4679 0.6707 0.5932 1.1024 0.8953 0.8902 1.4272 1.4499 1.9824 0.5025 1.1081 0.6575 0.6367 1.0339 0.6998 0.5481 1.7948 1.2965 0.7343 0.7236 0.7859 3.2497 0.8115 2.0740 1.5517 1.2046 1.3453 1.1642 1.1986 1.6297 1.1259 0.8528 0.9371 2.8173 1.9696 1.5890 1.3786 2.4143 5.0588 9.0401 1.3406 4.7779 2.7469 1.5758 1.5928 1.8027 4.6012 9.4464 9.3825 9.1820 4.6846 2.3739 35.5474 5.4673 6.2374 6.2549 6.2273 6.2635 6.2905 6.3335 6.3981 6.3927 6.4963 6.4673 7.8307 8.9324 0.4087 1.1548 0.6367 1.2751 3.1788 0.5617 0.2537 4.1816 2.7926 1.7552 0.7571 0.0003 0.8798 0.1127 3.8816 29.0988 270.1141 8.8617 0.0798 1.9125 0.7390 5.0070 3.7461 7.5160 14.2497 5.5352 5.9463 0.2972 4.5770 6.9069 54.1702 0.4519 41.3056 24.6271 12.3094 38.3325 1.8950 19.3702 14.9665 2.7029 0.0842 0.1372 0.5858 0.5611 10.0182 10.5390 15.9916 3.1495 24.8921 12.4151 3.6697 5.4338 0.0938 3.9318 11.3565 1.9698 52.2713 1.7686 32.1658 27.3690 0.6672 13.9838 3.1137 14.3381 8.5377 17.9105 28.0770 92.7515 28.2773 0.6140 10.9760 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