Gaussian 09 GINC-KIMIK2154 CBGUSER 000113658 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.1386 0 1 AuxInfo=1/0/N:8,9,6,5,7,3,2,4,1/CRV:5.3,8.2/rA:22SNNN2CCC3CCHHHHHHHHHHHHH/rB:;;;s1;s3s5;s1s2s4;s2;s4;s5;s5;s6;s6;s2;s3;s3;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14615.inp" -scrdir="/scratch/" chk=000113658.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000113658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 8 8 8 9 9 9 5 7 7 8 14 6 15 16 7 9 6 10 11 12 13 17 18 19 20 21 22 1.8082 1.788 1.3788 1.4399 1.0172 1.4598 1.0192 1.0193 1.2837 1.4482 1.5236 1.096 1.0945 1.0957 1.0961 1.0939 1.0939 1.0939 1.0966 1.0937 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 7 8 6 6 15 7 1 1 1 6 6 10 3 3 3 5 5 12 1 1 2 2 2 2 17 17 18 4 4 4 20 20 21 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 8 14 14 15 16 16 9 6 10 11 10 11 11 5 12 13 12 13 13 2 4 4 17 18 19 18 19 19 20 21 22 21 22 22 99.8788 128.5999 116.5296 114.87 109.6876 109.3311 106.2628 120.8871 110.3438 108.4486 109.9386 110.2083 110.3129 107.5264 109.845 108.5413 108.8899 110.6488 110.8448 108.0072 110.6767 114.7483 134.5705 110.22 110.4385 110.448 108.3983 108.4073 108.8696 107.6169 113.3747 113.2245 105.2655 105.1474 111.4571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 8 8 14 14 7 7 7 14 14 14 15 15 15 16 16 16 9 9 7 7 7 1 1 1 10 10 10 11 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 7 7 9 9 9 6 6 6 6 6 6 6 6 6 6 10 11 2 4 1 4 1 4 17 18 19 17 18 19 5 12 13 5 12 13 1 2 20 21 22 3 12 13 3 12 13 3 12 13 178.4372 -60.7613 56.5431 89.3484 -89.9994 -179.3179 -0.1494 0.4098 179.5784 -179.9612 60.2895 -60.1946 0.3073 -119.442 120.0739 -60.8795 178.0243 60.6767 -177.0295 61.8743 -55.4733 -0.8499 -179.9933 -176.2808 67.7304 -60.5213 -179.9776 -60.1573 59.6434 60.2784 -179.9013 -60.1006 -58.3048 61.5155 -178.6838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 132 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 22 22 22 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= 3570 NPrTT= 17247 LenC2= 3387 LenP2D= 11316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.53D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00246 0.00273 0.00408 0.00490 0.00950 0.01533 0.02073 0.02455 0.03702 0.04715 0.05142 0.05262 0.05729 0.06952 0.07496 0.07691 0.09403 0.09929 0.10311 0.11298 0.12478 0.13626 0.15606 0.15769 0.15875 0.16027 0.16074 0.16136 0.16256 0.16590 0.16987 0.19068 0.20128 0.21081 0.22712 0.23648 0.25451 0.27208 0.28853 0.30788 0.33506 0.33590 0.34152 0.34171 0.34233 0.34319 0.34361 0.34384 0.34519 0.34680 0.37165 0.39361 0.40966 0.41678 0.44427 0.44653 0.45017 0.56680 0.83464 RFO step: Lambda=-5.94781873D-08. 1 2 3 0.00105651 0.00000107 0.00000000 0.00000102 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.60886 3.63463 2.61537 2.77120 1.92491 2.78587 1.93314 1.93104 2.44582 2.76355 2.90862 2.08544 2.07988 2.08809 2.10756 2.08499 2.09257 2.08589 2.08952 2.09473 2.10103 1.74035 2.12204 2.04743 2.10385 2.01107 2.01789 1.97080 2.16454 1.93282 1.86772 1.88955 1.94324 1.92883 1.89973 1.90994 1.89389 1.99107 1.89844 1.90693 1.86121 1.91402 2.22509 2.14290 1.90517 1.95131 1.91637 1.90832 1.90927 1.87292 1.90382 1.92716 1.97820 1.86691 1.89278 1.89143 2.27711 -1.88514 0.15995 2.14475 -1.04826 3.03962 -0.05344 -0.25168 2.93845 -2.95824 1.21134 -0.86537 0.33783 -1.77577 2.43070 -1.27515 2.93887 0.86698 2.65723 0.58807 -1.48383 -0.08874 2.99525 -2.34746 1.88892 -0.23685 3.11352 -1.10333 0.92208 1.03768 3.10401 -1.15376 -1.07585 0.99048 3.01590 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00008 -0.00001 -0.00002 -0.00001 -0.00003 0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00006 0.00001 0.00002 0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00005 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00011 -0.00007 -0.00001 0.00006 0.00000 -0.00005 -0.00003 -0.00004 0.00005 0.00004 0.00006 -0.00004 -0.00001 0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00017 -0.00008 -0.00003 0.00001 0.00010 0.00013 0.00020 -0.00002 -0.00023 -0.00008 0.00009 0.00002 0.00012 0.00008 0.00012 0.00006 0.00006 -0.00010 -0.00019 0.00005 -0.00001 0.00002 -0.00001 -0.00001 -0.00006 0.00004 0.00005 -0.00001 -0.00001 -0.00011 0.00010 -0.00005 0.00008 -0.00004 0.00002 0.00006 -0.00010 0.00000 0.00045 0.00037 0.00035 0.00042 -0.00035 -0.00027 -0.00138 -0.00140 -0.00138 -0.00066 -0.00068 -0.00066 -0.00072 -0.00070 -0.00084 -0.00131 -0.00129 -0.00143 0.00026 0.00018 -0.00160 -0.00170 -0.00176 -0.00048 -0.00041 -0.00051 -0.00025 -0.00017 -0.00027 -0.00044 -0.00037 -0.00047 -0.00005 -0.00006 -0.00002 0.00001 -0.00001 -0.00023 -0.00008 -0.00006 -0.00003 -0.00008 0.00021 0.00001 0.00002 -0.00004 0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00000 0.00003 -0.00016 0.00002 -0.00002 0.00004 0.00027 0.00024 0.00024 -0.00001 -0.00012 -0.00004 0.00007 0.00001 0.00014 -0.00007 0.00019 0.00000 -0.00013 -0.00002 -0.00002 -0.00002 0.00007 0.00004 -0.00010 -0.00005 -0.00006 0.00009 0.00003 0.00000 0.00000 0.00004 -0.00006 0.00004 -0.00002 0.00001 -0.00002 0.00022 0.00014 0.00007 -0.00120 -0.00099 0.00034 0.00013 0.00059 0.00038 -0.00048 -0.00044 -0.00046 -0.00073 -0.00069 -0.00071 -0.00064 -0.00072 -0.00061 -0.00161 -0.00169 -0.00158 0.00039 0.00064 -0.00009 -0.00006 -0.00002 0.00021 0.00031 0.00026 0.00033 0.00043 0.00038 0.00031 0.00041 0.00036 0.00006 -0.00013 -0.00003 0.00007 -0.00001 -0.00028 -0.00010 -0.00010 0.00002 -0.00004 0.00027 -0.00003 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00006 0.00005 0.00037 0.00037 0.00045 -0.00003 -0.00035 -0.00012 0.00016 0.00003 0.00026 0.00001 0.00031 0.00006 -0.00007 -0.00013 -0.00021 0.00003 0.00006 0.00006 -0.00011 -0.00006 -0.00012 0.00013 0.00008 -0.00001 -0.00001 -0.00006 0.00005 -0.00001 0.00006 -0.00003 0.00000 0.00028 0.00003 0.00007 -0.00075 -0.00061 0.00069 0.00055 0.00024 0.00010 -0.00187 -0.00184 -0.00184 -0.00139 -0.00137 -0.00137 -0.00136 -0.00142 -0.00145 -0.00292 -0.00298 -0.00301 0.00065 0.00081 -0.00169 -0.00176 -0.00178 -0.00027 -0.00010 -0.00025 0.00008 0.00026 0.00011 -0.00013 0.00005 -0.00011 3.60892 3.63451 2.61534 2.77128 1.92490 2.78559 1.93304 1.93093 2.44583 2.76351 2.90889 2.08541 2.07989 2.08807 2.10753 2.08496 2.09256 2.08590 2.08951 2.09473 2.10105 1.74036 2.12198 2.04738 2.10390 2.01144 2.01826 1.97125 2.16451 1.93248 1.86761 1.88971 1.94327 1.92909 1.89975 1.91025 1.89395 1.99100 1.89831 1.90672 1.86123 1.91408 2.22515 2.14279 1.90510 1.95118 1.91649 1.90840 1.90926 1.87291 1.90376 1.92721 1.97819 1.86697 1.89275 1.89142 2.27739 -1.88511 0.16002 2.14400 -1.04888 3.04031 -0.05289 -0.25144 2.93855 -2.96011 1.20949 -0.86722 0.33644 -1.77714 2.42933 -1.27651 2.93745 0.86553 2.65431 0.58509 -1.48684 -0.08809 2.99606 -2.34915 1.88716 -0.23863 3.11325 -1.10343 0.92183 1.03776 3.10427 -1.15366 -1.07598 0.99053 3.01579 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000018 0.003458 0.001057 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.123567e-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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 8 8 8 9 9 9 5 7 7 8 14 6 15 16 7 9 6 10 11 12 13 17 18 19 20 21 22 1.9097 1.9234 1.384 1.4665 1.0186 1.4742 1.023 1.0219 1.2943 1.4624 1.5392 1.1036 1.1006 1.105 1.1153 1.1033 1.1073 1.1038 1.1057 1.1085 1.1118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 7 7 8 6 6 15 7 1 1 1 6 6 10 3 3 3 5 5 12 1 1 2 2 2 2 17 17 18 4 4 4 20 20 21 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 8 14 14 15 16 16 9 6 10 11 10 11 11 5 12 13 12 13 13 2 4 4 17 18 19 18 19 19 20 21 22 21 22 22 99.715 121.584 117.3093 120.5419 115.2257 115.6166 112.9187 124.0191 110.7426 107.0127 108.2632 111.3397 110.5141 108.8467 109.4318 108.5119 114.0798 108.7725 109.2589 106.6394 109.6653 127.4883 122.779 109.1582 111.8016 109.7997 109.3388 109.393 107.3102 109.0811 110.418 113.3426 106.966 108.4484 108.3708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 8 8 14 14 7 7 7 14 14 14 15 15 15 16 16 16 9 9 7 7 7 1 1 1 10 10 10 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 7 7 9 9 9 6 6 6 6 6 6 6 6 6 10 11 2 4 1 4 1 4 17 18 19 17 18 19 5 12 13 5 12 13 1 2 20 21 22 3 12 13 3 12 13 3 12 130.4689 -108.0106 9.1646 122.8853 -60.061 174.1573 -3.0622 -14.4199 168.3606 -169.4948 69.4045 -49.5823 19.3563 -101.7444 139.2688 -73.0607 168.3851 49.6743 152.2479 33.6937 -85.0171 -5.0845 171.6152 -134.4995 108.2272 -13.5704 178.3917 -63.2162 52.8315 59.4545 177.8466 -66.1057 -61.6417 56.7504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.1386 AuxInfo=1/0/N:8,9,6,5,7,3,2,4,1/CRV:5.3,8.2/rA:22SNNN2CCC3CCHHHHHHHHHHHHH/rB:;;;s1;s3s5;s1s2s4;s2;s4;s5;s5;s6;s6;s2;s3;s3;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.615121 0.000000 4.052936 5.707140 0.000000 2.601255 2.456222 5.711067 0.000000 1.808154 3.386353 2.441817 3.388015 0.000000 2.739752 4.755076 1.459807 4.752918 1.523593 0.000000 1.788002 1.378762 5.190300 1.283688 2.752399 4.143476 0.000000 4.035885 1.439915 6.894355 3.184956 4.658452 6.080502 2.539982 0.000000 2.801750 3.730860 5.512761 1.448235 3.481444 4.549811 2.377804 4.618380 0.000000 2.392685 3.092641 2.700410 3.741571 1.096014 2.162463 2.907734 4.215556 4.188858 0.000000 2.411846 3.736928 2.685832 3.118284 1.094471 2.162627 2.890317 4.856551 3.023113 1.766804 0.000000 2.939371 5.303675 2.085369 4.868556 2.167764 1.095675 4.461614 6.673533 4.347853 3.075027 2.518857 0.000000 2.937889 4.877254 2.090103 5.298233 2.170547 1.096099 4.481670 6.226484 5.236721 2.512195 3.076611 1.773263 0.000000 2.579788 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0.37029 -0.29658 0.10620 -0.23200 -1.32674 -0.62375 -0.26059 -0.40328 -0.42084 0.30939 0.56020 0.62048 1.36939 -0.53053 0.44706 -1.12849 -0.93382 -0.54531 0.25906 -0.11553 -0.03364 -0.27529 0.32262 0.08493 0.11200 0.03526 0.07967 -0.01408 -0.03898 -0.00906 -0.18483 -0.00932 0.00120 -0.00744 0.04608 0.01690 1 S 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74099 1.22742 0.97684 1.00800 1.06223 0.85742 1.79012 1.81180 1.79715 0.21183 0.20884 0.21153 0.59882 0.87116 0.67903 0.28925 0.91163 0.59080 1.15908 0.83129 0.82112 0.66009 1.03289 0.96455 1.13444 0.18529 0.13168 0.36403 1.15941 0.83100 0.84713 0.78557 0.92858 1.05515 1.07577 0.15425 0.31460 0.37230 1.15954 0.83067 0.86460 0.67219 1.07575 0.90469 0.99129 0.25040 -0.06839 0.29358 1.17426 0.81417 0.72199 0.74341 0.85270 0.94757 0.88142 0.08058 0.29163 0.16172 1.17429 0.81430 0.73260 0.60256 0.83365 0.95211 0.86291 0.06941 0.22349 0.10569 1.17438 0.81426 0.76308 0.42682 0.85108 0.88604 0.84010 0.22827 0.04902 0.21123 1.17420 0.81446 0.73613 0.67785 0.84296 0.93429 0.93594 0.12383 0.18344 0.19500 1.17423 0.81436 0.73586 0.69792 0.90700 0.84546 0.95730 0.19635 0.12957 0.23059 0.51538 0.23546 0.51215 0.20528 0.51836 0.24746 0.52144 0.27891 0.49294 0.17840 0.51117 0.23792 0.51057 0.22136 0.51573 0.27451 0.51467 0.24044 0.51421 0.23734 0.51851 0.24092 0.51677 0.25839 0.51238 0.25048 1.2836 3.5489 -0.6870 3.8359 -57.9636 -55.0662 -69.1566 -1.3438 -2.3486 1.3873 2.7652 5.6626 -8.4278 -1.3438 -2.3486 1.3873 20.6583 9.2819 20.9256 -5.4071 39.7292 -15.9020 -12.0908 2.5643 6.7675 1.7638 -1534.4121 -556.3696 -250.7948 48.5126 -57.5147 2.5399 -11.6492 3.8048 -1.3063 -351.5611 -370.3285 -137.8373 25.2961 16.7353 4.4460 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1386 AuxInfo=1/0/N:8,9,6,5,7,3,2,4,1/CRV:5.3,8.2/rA:22SNNN2CCC3CCHHHHHHHHHHHHH/rB:;;;s1;s3s5;s1s2s4;s2;s4;s5;s5;s6;s6;s2;s3;s3;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.721468 0.000000 4.172360 6.321376 0.000000 2.899053 2.351630 5.364503 0.000000 1.909726 3.906053 2.460113 3.445192 0.000000 2.845736 5.242338 1.474219 4.412925 1.539174 0.000000 1.923364 1.383996 5.218238 1.294271 2.930193 4.115000 0.000000 4.144731 1.466458 7.529511 2.857990 5.193849 6.535416 2.488355 0.000000 3.300192 3.715305 4.769257 1.462407 3.436524 3.909545 2.435495 4.307034 0.000000 2.469445 4.204904 2.729029 4.228011 1.103567 2.196163 3.533250 5.499321 4.435150 0.000000 2.485121 3.781059 2.732724 2.894114 1.100627 2.183520 2.725142 4.859810 2.857776 1.792756 0.000000 3.034948 5.322876 2.104445 4.090234 2.164407 1.104972 4.046823 6.523658 3.280521 3.094121 2.484967 0.000000 2.949576 5.596686 2.181469 5.087091 2.178367 1.115271 4.588510 6.984478 4.677297 2.572564 3.095362 1.780603 0.000000 2.677174 1.018619 6.379402 3.231959 3.921408 5.294153 2.060731 2.169390 4.495370 3.990574 4.019945 5.551105 5.497074 0.000000 4.577774 6.704174 1.022974 6.041162 2.836871 2.122557 5.741790 7.948778 5.616179 2.695344 3.239576 2.994346 2.503587 6.624665 0.000000 4.937215 7.126109 1.021860 5.933805 3.349419 2.126061 5.937092 8.298351 5.117903 3.735975 3.524210 2.340713 2.710113 7.255576 1.704357 0.000000 4.783548 2.104711 8.361316 3.923776 5.958149 7.337407 3.378238 1.103330 5.368252 6.131702 5.737726 7.405088 7.683883 2.373838 8.701013 9.177612 0.000000 4.640533 2.140769 7.517146 2.988155 5.313075 6.703162 2.892700 1.107341 4.396175 5.564198 4.787008 6.723607 7.290050 2.816308 7.917580 8.283183 1.803531 0.000000 4.481752 2.113171 7.881393 2.746134 5.632890 6.827174 2.731521 1.103806 4.060405 6.115579 5.260658 6.637048 7.289955 2.964654 8.415467 8.557720 1.801249 1.781001 0.000000 4.206810 4.345630 5.706348 2.102020 4.517477 4.860606 3.210359 4.683542 1.105725 5.531924 3.956611 4.091212 5.576511 5.215992 6.604455 5.933340 5.733181 4.802737 4.181600 0.000000 3.867371 4.336194 4.366390 2.120949 3.435381 3.839907 3.090084 4.879056 1.108481 4.371186 2.610183 3.274669 4.788279 5.077315 5.220216 4.656250 5.966185 4.733255 4.756119 1.779515 0.000000 2.800553 4.001430 4.190660 2.159458 2.992801 3.153232 2.639169 4.873560 1.111820 4.076289 2.740521 2.400217 3.788547 4.609703 5.066380 4.495839 5.859413 5.125656 4.685963 1.799121 1.800476 0.000000 2.4127282 0.6471430 0.5665102 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 17247 LenC2= 3364 LenP2D= 11233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.02D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -759.784878196592 -759.727764039193 0.057114157398 -759.936388542769 -0.208624503575 -759.864724654247 0.071663888522 -760.001680052163 -0.136955397917 -760.016857403196 -0.015177351033 -760.017177659188 -0.000320255992 -760.017255415631 -0.000077756443 -760.017256504505 -0.000001088874 -760.017383389704 -0.000126885199 -760.017383505063 -0.000000115359 -760.017383489830 0.000000015234 -760.017383530110 -0.000000040280 -760.017383531159 -0.000000001049 -760.017383531525 -0.000000000366 -760.017383531535 -0.000000000010 -760.017383531529 0.000000000006 -760.017383532 17 7.579010748791e+02 -2.891334383181e+03 8.224329822437e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31088660. IVT= 66954 IEndB= 66954 NGot= 2818572288 MDV= 2788470210 LenX= 2788470210 LenY= 2788454393 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.05018416e-01 1.39625314e+00 -2.70278180e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029626887 0.010376640 -0.065560261 0.001599163 0.004641810 -0.002148280 0.008558092 0.001264200 0.011195437 -0.041596612 0.010183129 0.021967603 0.013752935 0.005689108 0.017301494 -0.001611774 -0.001208503 -0.003265352 0.006330912 -0.002315910 0.001391481 -0.009803447 -0.007033831 0.008480373 -0.015390152 -0.018429820 0.009985547 0.000023506 0.006507204 0.003579210 0.002321376 -0.004044067 0.004776866 -0.001126012 -0.006007515 -0.002302693 -0.007996700 0.003462062 -0.015077243 0.005493718 -0.005574592 -0.003897913 -0.003685537 0.008372037 0.008926580 0.011904657 -0.005565470 0.000814369 0.000651150 0.005125743 -0.002130181 -0.003509192 -0.000924251 0.008625010 -0.008474598 -0.003320787 0.000469599 -0.004297710 -0.004356429 0.004898855 0.010490087 0.001714391 -0.001524399 0.006739251 0.001444851 -0.006506100 0.065560261 0.012692724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -760.053432396463 -760.053488895735 -0.000056499272 -760.053488815145 0.000000080590 -760.053454420436 0.000034394709 -760.053453419010 0.000001001426 -760.053454721956 -0.000001302946 -760.053454714120 0.000000007835 -760.053454730972 -0.000000016851 -760.053454731184 -0.000000000213 -760.053454731191 -0.000000000007 -760.053454731195 -0.000000000003 -760.053454731 11 7.571453923365e+02 -2.863718821679e+03 8.092547972092e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31086885. IVT= 66954 IEndB= 66954 NGot= 2818572288 MDV= 2788470210 LenX= 2788470210 LenY= 2788454393 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O 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 -88.070211 -14.015080 -13.976237 -13.971143 -9.978617 -9.926066 -9.919150 -9.917484 -9.906160 -7.670907 -5.693898 -5.689544 -5.680395 -0.871316 -0.801576 -0.797954 -0.702450 -0.652191 -0.615501 -0.602619 -0.535561 -0.505983 -0.452307 -0.443857 -0.418559 -0.407276 -0.391376 -0.389556 -0.367760 -0.361742 -0.350372 -0.342343 -0.328644 -0.312427 -0.296567 -0.270878 -0.196327 -0.188079 -0.181125 -0.177650 -0.013425 0.008384 0.031184 0.071263 0.075896 0.098762 0.103124 0.114188 0.127550 0.139612 0.143798 0.153084 0.159675 0.172438 0.181978 0.185015 0.192617 0.199725 0.209170 0.234269 0.250431 0.256058 0.269402 0.274744 0.279326 0.288326 0.299263 0.321563 0.345882 0.365084 0.369144 0.395185 0.406175 0.438956 0.456303 0.468059 0.501121 0.522882 0.541747 0.552411 0.578127 0.590218 0.600869 0.626138 0.665328 0.670063 0.673718 0.744549 0.754450 0.796152 0.855482 0.893279 0.907593 0.917897 0.939435 0.952462 0.969221 1.036082 1.038618 1.065758 1.074717 1.079078 1.107213 1.111465 1.136765 1.204082 1.237935 1.257428 1.370522 1.388200 1.460449 5.158561 5.170629 5.244759 7.448778 22.418359 22.511028 22.543056 22.571630 22.623619 31.451962 31.476275 31.547411 191.693997 121.096237 22.046946 22.050366 22.047055 15.959303 15.960334 15.958737 15.957427 15.958070 18.393197 17.453970 17.460910 17.472711 1.900760 1.780900 1.961343 1.785763 1.568866 1.574023 1.896588 1.499654 1.532321 1.182182 1.424313 1.410948 1.422931 1.145097 1.166255 1.032493 1.339132 1.137132 1.202787 1.466597 1.196575 1.404712 1.650296 1.859208 1.820932 1.717097 1.678531 1.878352 2.233247 1.918711 1.363587 1.380860 1.256790 1.142497 1.174064 1.220644 1.271886 1.155369 1.211159 1.034620 1.307009 1.063204 1.158743 1.240867 1.281535 1.413234 1.166223 1.288305 1.287909 1.327812 1.388088 1.507588 1.960779 1.762058 1.394736 1.448523 2.158861 2.149546 2.194651 1.862557 2.524962 2.278290 1.743966 2.212992 2.474862 2.574818 2.404590 2.464674 2.629513 2.394588 2.164169 2.390552 2.163707 2.363566 2.384127 2.436928 2.604082 2.878560 2.873807 3.094934 2.923363 3.128265 2.897326 2.742046 2.646991 2.680299 2.552341 2.882179 2.679814 2.639423 2.810673 2.777746 2.795218 2.752880 2.923374 3.106464 3.642812 3.837325 13.879612 13.855185 13.868571 29.741140 57.399147 57.407969 57.393243 57.393317 57.379765 80.073704 80.071330 80.069905 495.222644 7.571453923365D+02 PT2591.500S Tue Aug 8 16:30:57 2017 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 S N N N C C C C C H H H H H H H H H H H H H 0.155144 -0.284465 -0.523755 0.025677 -0.669462 -0.371001 -0.244272 -0.618087 -0.688647 0.249164 0.282579 0.234178 0.199653 0.328660 0.250915 0.268065 0.209760 0.244898 0.248449 0.240571 0.224839 0.237138 0.00000 -9.92607 -9.91915 -9.91748 -9.90616 -7.67091 -5.69390 -5.68954 -5.68040 -0.87132 -0.80158 -0.79795 -0.70245 -0.65219 -0.61550 -0.60262 -0.53556 -0.50598 -0.45231 -0.44386 -0.41856 -0.40728 -0.39138 -0.38956 -0.36776 -0.36174 -0.35037 -0.34234 -0.32864 -0.31243 -0.29657 -0.27088 -0.19633 -0.18808 -0.18112 -0.17765 -0.01343 0.00838 0.03118 0.07126 0.07590 0.09876 0.10312 0.11419 0.12755 0.13961 0.14380 0.15308 0.15967 0.17244 0.18198 0.18501 0.19262 0.19973 0.20917 0.23427 0.25043 0.25606 0.26940 0.27474 0.27933 0.28833 0.29926 0.32156 0.34588 0.36508 0.36914 0.39518 0.40617 0.43896 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-0.21107 -0.32800 -1.17937 -0.37232 0.32646 0.11000 0.01522 0.56775 -0.17136 0.19472 -0.87201 -0.53424 -0.49904 -0.12575 0.47821 -0.54115 2.19824 -0.47921 0.18787 -0.26861 0.52748 -0.02688 0.16110 -0.03136 -0.13709 -0.02226 0.01654 -0.05055 -0.16791 -0.01637 -0.01744 -0.00877 0.06016 -0.02492 1 S 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74106 1.22733 0.97809 1.00810 1.07004 0.86952 1.78961 1.80928 1.79587 0.21235 0.20982 0.21207 0.58450 0.83041 0.65584 0.37573 0.93123 0.61970 1.15913 0.83127 0.82278 0.68014 0.96625 0.98627 1.16129 0.09333 0.18139 0.42971 1.15925 0.83131 0.82688 0.75086 1.00407 0.95452 1.13051 0.29582 0.17257 0.46130 1.15961 0.83060 0.86967 0.69206 1.05257 0.91293 0.99204 0.23191 -0.02605 0.30056 1.17441 0.81416 0.72420 0.76199 0.82700 0.93525 0.85424 0.10948 0.24004 0.17338 1.17436 0.81434 0.73324 0.60005 0.82134 0.93477 0.85965 0.06167 0.20091 0.13590 1.17460 0.81430 0.76952 0.44774 0.82624 0.86516 0.80338 0.18135 0.07461 0.20311 1.17427 0.81446 0.73601 0.68225 0.79118 0.96067 0.92968 0.10555 0.21006 0.19756 1.17426 0.81442 0.73389 0.71213 0.88450 0.85673 0.94636 0.18499 0.13777 0.21427 0.51210 0.23323 0.50887 0.20342 0.51486 0.26457 0.51334 0.28164 0.49144 0.18641 0.50195 0.22850 0.50106 0.21463 0.51253 0.28092 0.50980 0.25184 0.50826 0.24055 0.51183 0.25667 0.51010 0.26570 0.50900 0.28023 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 S N N N C C C C C H H H H H H H H H H H H H 0.079447 -0.311561 -0.587107 -0.015887 -0.614153 -0.336237 -0.160028 -0.601691 -0.659316 0.254664 0.287707 0.220570 0.205016 0.322146 0.269551 0.284311 0.206549 0.238358 0.251191 0.231507 0.224198 0.210764 0.00000 5.70763526e-01 4.25474167e-01 7.66256646e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4507 1.0814 0.1948 1.8199 -48.2143 -56.9892 -69.9254 -5.0525 0.0972 1.5040 10.1620 1.3871 -11.5491 -5.0525 0.0972 1.5040 24.9903 -44.3618 27.9616 -7.4368 2.4817 6.1223 -10.4883 -17.1700 9.4101 1.7012 -1588.3794 -468.8154 -270.8854 30.1411 35.0574 58.3401 52.4781 1.8709 61.0027 -350.7508 -401.4070 -131.7370 27.8568 19.1881 26.7605 0 -760.0534547 5.438E-9 2.398E-5 7.5552223,1.0312801,-8.5865024,-3.7563818,0.0722697,1.1181866 C01 [X(C5H13N3S1)] 0.5707635 0.4254742 0.0766257 @ 0.000021361 0.000011562 -0.000017298 0.000034223 -0.000010355 -0.000000152 -0.000001789 -0.000003123 -0.000081070 -0.000016418 -0.000019220 -0.000046843 -0.000044926 0.000001441 0.000042685 0.000103489 -0.000055457 0.000029453 0.000010921 0.000003746 -0.000009550 -0.000024002 0.000005956 0.000012000 -0.000002062 0.000032750 0.000036700 -0.000007005 -0.000002583 -0.000002352 -0.000003860 0.000013818 0.000014855 -0.000008192 0.000004432 0.000005029 -0.000010995 0.000017673 0.000008099 0.000014920 -0.000001886 0.000011333 -0.000013898 -0.000019714 0.000009791 -0.000029466 -0.000007920 0.000015587 0.000007881 0.000003561 -0.000004161 0.000002658 0.000008573 -0.000001787 -0.000001844 0.000014604 0.000000030 -0.000014930 0.000008507 -0.000009144 -0.000001798 0.000000758 -0.000002062 -0.000014267 -0.000007123 -0.000011143 134.1386 AuxInfo=1/0/N:8,9,6,5,7,3,2,4,1/CRV:5.3,8.2/rA:22SNNN2CCC3CCHHHHHHHHHHHHH/rB:;;;s1;s3s5;s1s2s4;s2;s4;s5;s5;s6;s6;s2;s3;s3;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000113658 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C5H13N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.1386 0 1 AuxInfo=1/0/N:8,9,6,5,7,3,2,4,1/CRV:5.3,8.2/rA:22SNNN2CCC3CCHHHHHHHHHHHHH/rB:;;;s1;s3s5;s1s2s4;s2;s4;s5;s5;s6;s6;s2;s3;s3;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8735.inp" -scrdir="/scratch/" chk=000113658-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000113658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 (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| 0.000210 0.000046 0.053709 0.020573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.301061e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 537.2651981999 124 280 124 40 40 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 22 22 22 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 0 134.1386 AuxInfo=1/0/N:8,9,6,5,7,3,2,4,1/CRV:5.3,8.2/rA:22SNNN2CCC3CCHHHHHHHHHHHHH/rB:;;;s1;s3s5;s1s2s4;s2;s4;s5;s5;s6;s6;s2;s3;s3;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.721468 0.000000 4.172360 6.321376 0.000000 2.899053 2.351630 5.364503 0.000000 1.909726 3.906054 2.460112 3.445192 0.000000 2.845736 5.242338 1.474219 4.412925 1.539174 0.000000 1.923365 1.383996 5.218238 1.294270 2.930194 4.115001 0.000000 4.144731 1.466457 7.529510 2.857989 5.193849 6.535416 2.488354 0.000000 3.300192 3.715305 4.769256 1.462407 3.436524 3.909545 2.435495 4.307033 0.000000 2.469445 4.204904 2.729028 4.228010 1.103566 2.196162 3.533250 5.499321 4.435150 0.000000 2.485122 3.781059 2.732723 2.894114 1.100627 2.183520 2.725143 4.859810 2.857776 1.792756 0.000000 3.034948 5.322876 2.104444 4.090233 2.164406 1.104971 4.046823 6.523658 3.280521 3.094120 2.484967 0.000000 2.949575 5.596687 2.181469 5.087091 2.178367 1.115271 4.588510 6.984478 4.677297 2.572563 3.095362 1.780603 0.000000 2.677174 1.018619 6.379401 3.231958 3.921408 5.294153 2.060731 2.169389 4.495370 3.990574 4.019945 5.551105 5.497074 0.000000 4.577773 6.704174 1.022974 6.041162 2.836870 2.122556 5.741790 7.948777 5.616178 2.695344 3.239576 2.994346 2.503587 6.624665 0.000000 4.937215 7.126110 1.021860 5.933805 3.349419 2.126061 5.937093 8.298351 5.117903 3.735974 3.524209 2.340713 2.710113 7.255576 1.704357 0.000000 4.783549 2.104711 8.361316 3.923776 5.958150 7.337408 3.378239 1.103331 5.368253 6.131703 5.737726 7.405088 7.683883 2.373839 8.701013 9.177613 0.000000 4.640534 2.140769 7.517145 2.988155 5.313075 6.703162 2.892700 1.107341 4.396174 5.564197 4.787008 6.723606 7.290049 2.816308 7.917580 8.283183 1.803532 0.000000 4.481752 2.113171 7.881392 2.746134 5.632890 6.827174 2.731520 1.103807 4.060405 6.115579 5.260658 6.637048 7.289954 2.964654 8.415467 8.557720 1.801250 1.781001 0.000000 4.206810 4.345629 5.706348 2.102020 4.517477 4.860606 3.210358 4.683542 1.105725 5.531923 3.956611 4.091213 5.576511 5.215991 6.604455 5.933340 5.733181 4.802737 4.181600 0.000000 3.867370 4.336194 4.366390 2.120949 3.435381 3.839907 3.090084 4.879055 1.108481 4.371185 2.610183 3.274668 4.788279 5.077314 5.220216 4.656250 5.966185 4.733255 4.756118 1.779515 0.000000 2.800553 4.001430 4.190659 2.159458 2.992801 3.153232 2.639168 4.873560 1.111820 4.076288 2.740521 2.400217 3.788547 4.609702 5.066379 4.495839 5.859413 5.125656 4.685963 1.799121 1.800476 0.000000 C5H13N3S 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 0 134.1386 AuxInfo=1/0/N:8,9,6,5,7,3,2,4,1/CRV:5.3,8.2/rA:22SNNN2CCC3CCHHHHHHHHHHHHH/rB:;;;s1;s3s5;s1s2s4;s2;s4;s5;s5;s6;s6;s2;s3;s3;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.4127285 0.6471430 0.5665102 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= 3570 NPrTT= 17247 LenC2= 3364 LenP2D= 11233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.02D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -759.821677668526 -759.646035019546 0.175642648979 -759.947699551844 -0.301664532297 -759.924798103344 0.022901448500 -760.026823286230 -0.102025182886 -760.052264589313 -0.025441303084 -760.053320353386 -0.001055764073 -760.053488407074 -0.000168053687 -760.053495124909 -0.000006717835 -760.053419899997 0.000075224912 -760.053419411076 0.000000488921 -760.053420074522 -0.000000663446 -760.053420070432 0.000000004090 -760.053420104154 -0.000000033722 -760.053420104211 -0.000000000057 -760.053420104213 -0.000000000002 -760.053420104 16 7.571455555905e+02 -2.863719143375e+03 8.092549694802e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31086597. IVT= 66666 IEndB= 66666 NGot= 2818572288 MDV= 2788470498 LenX= 2788470498 LenY= 2788454681 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31080042. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.87D-15 1.45D-09 XBig12= 1.68D+02 7.00D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.87D-15 1.45D-09 XBig12= 9.62D+01 2.75D+00. 66 vectors produced by pass 2 Test12= 4.87D-15 1.45D-09 XBig12= 2.61D-01 5.77D-02. 66 vectors produced by pass 3 Test12= 4.87D-15 1.45D-09 XBig12= 5.35D-05 7.73D-04. 32 vectors produced by pass 4 Test12= 4.87D-15 1.45D-09 XBig12= 3.23D-09 6.64D-06. 3 vectors produced by pass 5 Test12= 4.87D-15 1.45D-09 XBig12= 1.12D-13 5.75D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 299 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.736 -1.963 97.884 0.476 1.434 69.116 185.333 0.243 195.253 -0.093 15.326 116.983 (Enter /mnt/data/applications/G09/g09/l716.exe) PT377.900S Tue Aug 8 16:31:50 2017 -88.07021 -14.01507 -13.97624 -13.97114 -9.97861 -9.92607 -9.91915 -9.91748 -9.90616 -7.67090 -5.69389 -5.68954 -5.68039 -0.87131 -0.80158 -0.79795 -0.70245 -0.65219 -0.61550 -0.60262 -0.53556 -0.50598 -0.45231 -0.44385 -0.41856 -0.40728 -0.39138 -0.38956 -0.36776 -0.36174 -0.35037 -0.34234 -0.32864 -0.31243 -0.29656 -0.27087 -0.19632 -0.18808 -0.18112 -0.17765 -0.01342 0.00839 0.03120 0.07127 0.07589 0.09876 0.10312 0.11419 0.12756 0.13961 0.14380 0.15308 0.15968 0.17244 0.18198 0.18502 0.19261 0.19973 0.20918 0.23427 0.25044 0.25608 0.26940 0.27475 0.27933 0.28832 0.29928 0.32156 0.34590 0.36508 0.36919 0.39517 0.40617 0.43896 0.45630 0.46806 0.50112 0.52288 0.54177 0.55242 0.57813 0.59022 0.60087 0.62614 0.66534 0.67007 0.67372 0.74457 0.75445 0.79617 0.85548 0.89328 0.90759 0.91790 0.93944 0.95247 0.96922 1.03608 1.03862 1.06575 1.07474 1.07908 1.10721 1.11147 1.13676 1.20407 1.23794 1.25742 1.37053 1.38821 1.46045 5.15858 5.17067 5.24478 7.44878 22.41837 22.51103 22.54306 22.57163 22.62363 31.45196 31.47628 31.54742 191.69400 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 S N N N C C C C C H H H H H H H H H H H H H 0.079431 -0.311529 -0.587107 -0.015917 -0.614150 -0.336281 -0.159943 -0.601717 -0.659274 0.254666 0.287684 0.220585 0.205021 0.322139 0.269552 0.284310 0.206559 0.238361 0.251192 0.231498 0.224186 0.210735 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S N N N C C C C C 0.079431 0.010610 -0.033245 -0.015917 -0.071801 0.089325 -0.159943 0.094395 0.007145 0.00000 -5.19328543e-01 -4.26817772e-01 2.46646330e-01 1.27736409e+02 -1.96324173e+00 9.78839833e+01 4.76359338e-01 1.43405202e+00 6.91164896e+01 -24.2301 -7.0251 -0.0037 -0.0033 -0.0030 1.0524 32.3999 36.3297 82.5456 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 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