Gaussian 09 GINC-KIMIK2035 CBGUSER 000229031 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 160.15269999999998 0 1 AuxInfo=1/0/N:11,5,6,7,8,10,9,4,3,2,1/E:(2,3)(4,5)/CRV:7.3,8.2/rA:23SONN2CCCCC3CCHHHHHHHHHHHH/rB:;;;s3;s3;s2s5;s2s6;s1s3s4;s1;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23271.inp" -scrdir="/scratch/" chk=000229031.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 000229031 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 11 9 10 7 8 5 6 9 9 11 7 12 13 8 14 15 16 17 18 19 11 20 21 22 23 1.8162 1.8253 1.4445 1.4415 1.4987 1.4951 1.4098 1.2941 1.4742 1.5354 1.1134 1.1131 1.5376 1.1101 1.1161 1.105 1.1041 1.1047 1.104 1.5414 1.1035 1.1034 1.114 1.1144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 5 5 6 9 3 3 3 7 7 12 3 3 3 8 8 14 2 2 2 5 5 16 2 2 2 6 6 18 1 1 3 1 1 1 11 11 20 4 4 4 10 10 22 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 8 6 9 9 11 7 12 13 12 13 13 8 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 3 4 4 11 20 21 20 21 21 10 22 23 22 23 23 91.7166 113.2153 110.3662 115.2424 115.9124 115.0697 111.856 106.5917 109.7283 110.6295 110.7344 107.1106 111.6757 111.3179 106.3499 111.0565 110.0082 106.1741 110.4788 109.156 102.1524 111.9487 112.5318 110.1145 110.3441 102.2509 109.1707 112.3864 112.18 110.036 116.1523 114.783 128.6686 106.2835 109.2081 109.3321 112.1038 112.1402 107.7267 111.9234 107.7285 108.2073 111.1647 110.9949 106.599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 10 10 9 9 9 8 8 8 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 11 11 9 9 9 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 20 20 20 21 21 21 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 10 10 10 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 3 4 11 20 21 5 16 17 6 18 19 7 12 13 7 12 13 8 14 15 8 14 15 1 4 1 4 1 3 10 22 23 2 16 17 2 16 17 2 16 17 2 18 19 2 18 19 2 18 19 4 22 23 4 22 23 4 22 23 173.6696 0.2582 -2.8463 -123.9701 118.3897 57.5384 -65.9736 177.4619 -57.8943 -177.6409 65.8289 52.7001 -68.3384 176.0041 -80.9589 158.0026 42.345 -53.0227 -177.782 66.9975 80.2982 -44.461 -159.6815 -178.0325 -5.6999 50.9095 -136.7579 2.7088 -169.7112 -4.9999 -127.4975 117.6126 -54.3995 67.481 -167.8666 64.2693 -173.8501 -49.1978 -177.1329 -55.2523 69.4001 55.2223 168.643 -66.7414 -179.8728 -66.4521 58.1635 -62.6244 50.7963 175.4119 4.7619 125.28 -116.2501 124.0088 -115.4732 2.9968 -114.6565 5.8616 124.3315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 4465 NPrTT= 22002 LenC2= 4247 LenP2D= 14571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.41D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00214 0.00576 0.00925 0.01137 0.01444 0.01514 0.03175 0.03266 0.04155 0.04490 0.04759 0.04951 0.05048 0.05438 0.05533 0.05652 0.06067 0.06203 0.06347 0.08595 0.08852 0.09044 0.09163 0.10310 0.10875 0.10955 0.11497 0.11672 0.11994 0.12531 0.13225 0.16501 0.16733 0.21214 0.21997 0.22847 0.23838 0.24872 0.25300 0.26194 0.27619 0.28654 0.29285 0.31404 0.31977 0.32121 0.32148 0.32241 0.32338 0.32396 0.32656 0.33156 0.33169 0.33221 0.33275 0.33355 0.33403 0.34304 0.37890 0.38793 0.46996 0.64484 RFO step: Lambda=-4.98052362D-08. 1 2 0.00062870 0.00000025 0.00000097 0.00000096 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.59815 3.58152 2.79109 2.78272 2.79992 2.78554 2.59966 2.46899 2.78921 2.90992 2.09559 2.08231 2.91882 2.08523 2.09595 2.09952 2.08317 2.08361 2.10068 2.95217 2.07995 2.08174 2.08820 2.09714 1.51099 1.92247 1.99681 2.09835 2.18664 1.97478 1.91243 1.90226 1.88655 1.91105 1.94299 1.90801 1.91466 1.92041 1.90908 1.91807 1.90685 1.89457 1.93713 1.91492 1.83791 1.91810 1.94046 1.91385 1.93976 1.84092 1.91757 1.93665 1.91377 1.91404 2.06322 2.02958 2.19022 1.83835 1.89308 1.88118 1.96327 1.95720 1.92585 1.92441 1.91665 1.90820 1.91771 1.91673 1.87959 -2.96575 0.19378 -0.39031 -2.49588 1.70212 1.03668 -1.08653 3.13824 -1.03130 -3.13156 1.08999 0.93512 -1.15577 3.05534 -2.15278 2.03951 -0.03256 -0.92966 -3.04185 1.16160 2.15510 0.04291 -2.03682 -3.03554 0.08630 0.16595 -2.99539 0.09951 -3.02267 -0.42456 -2.54016 1.68435 -0.96793 1.15342 -3.00756 1.11757 -3.04426 -0.92205 -3.05382 -0.93247 1.18974 0.96128 3.00391 -1.16223 3.07488 -1.16567 0.95137 -1.13135 0.91128 3.02832 0.53683 2.65179 -1.56698 2.59569 -1.57253 0.49188 -1.50457 0.61039 2.67481 0.00011 -0.00005 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 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 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00011 -0.00009 -0.00005 0.00000 0.00005 -0.00004 0.00005 -0.00008 -0.00013 -0.00006 0.00003 0.00000 -0.00006 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00002 0.00004 -0.00003 0.00008 0.00007 -0.00002 -0.00003 0.00011 -0.00002 0.00005 -0.00002 0.00001 0.00014 -0.00016 -0.00001 -0.00002 0.00006 0.00010 -0.00001 -0.00013 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00004 0.00000 -0.00001 -0.00002 0.00006 0.00001 -0.00002 -0.00005 0.00007 0.00009 0.00011 -0.00001 0.00002 -0.00008 -0.00011 -0.00001 0.00011 0.00000 0.00003 0.00002 -0.00015 0.00002 -0.00001 0.00012 -0.00001 0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00006 -0.00010 0.00008 -0.00084 -0.00088 -0.00070 0.00002 -0.00009 0.00005 0.00084 0.00074 0.00087 0.00014 0.00017 -0.00073 -0.00070 -0.00012 -0.00015 0.00023 0.00013 0.00024 0.00010 0.00014 0.00009 0.00016 0.00020 0.00016 0.00006 0.00009 0.00005 -0.00004 -0.00007 -0.00004 -0.00001 -0.00004 0.00000 -0.00010 -0.00014 -0.00010 -0.00021 -0.00006 -0.00021 -0.00002 0.00014 -0.00002 -0.00021 -0.00006 -0.00021 0.00041 -0.00016 -0.00007 0.00003 -0.00004 0.00002 -0.00003 -0.00009 -0.00002 0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00007 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00012 0.00002 -0.00006 0.00005 0.00009 0.00001 -0.00005 -0.00006 0.00011 -0.00002 0.00001 0.00002 0.00000 0.00004 -0.00004 -0.00002 0.00001 0.00005 0.00002 -0.00003 0.00004 -0.00003 -0.00006 0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00003 0.00005 -0.00010 0.00006 0.00007 0.00001 0.00007 -0.00006 -0.00003 -0.00005 0.00003 -0.00006 0.00003 -0.00007 0.00004 0.00002 0.00012 -0.00001 0.00011 0.00013 0.00015 0.00009 -0.00001 0.00007 -0.00008 -0.00009 -0.00004 -0.00015 -0.00026 -0.00021 -0.00050 -0.00061 -0.00056 0.00014 0.00018 0.00015 0.00051 0.00055 0.00052 0.00015 0.00029 -0.00024 -0.00010 -0.00009 -0.00023 0.00018 0.00029 0.00028 -0.00003 0.00006 -0.00001 -0.00002 0.00007 0.00000 0.00006 0.00014 0.00008 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00006 -0.00008 -0.00016 -0.00027 -0.00025 -0.00014 -0.00025 -0.00023 -0.00027 -0.00038 -0.00036 0.00052 -0.00025 -0.00013 0.00003 0.00001 -0.00001 0.00002 -0.00017 -0.00015 -0.00003 0.00002 0.00000 -0.00007 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00004 0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00004 0.00010 -0.00008 0.00003 0.00020 -0.00002 0.00001 -0.00009 0.00012 0.00012 -0.00015 0.00001 -0.00002 0.00010 0.00006 -0.00002 -0.00012 0.00004 0.00005 -0.00001 0.00003 -0.00005 -0.00008 -0.00001 -0.00003 -0.00001 -0.00001 0.00007 -0.00002 0.00003 -0.00015 0.00013 0.00016 0.00011 0.00006 -0.00004 -0.00011 -0.00015 0.00003 0.00005 0.00003 -0.00004 0.00006 -0.00012 0.00014 -0.00002 0.00022 0.00012 0.00021 0.00009 -0.00001 0.00006 -0.00010 -0.00007 -0.00002 -0.00021 -0.00036 -0.00013 -0.00134 -0.00149 -0.00126 0.00016 0.00010 0.00020 0.00135 0.00129 0.00139 0.00029 0.00047 -0.00097 -0.00080 -0.00021 -0.00038 0.00041 0.00041 0.00052 0.00008 0.00019 0.00009 0.00015 0.00026 0.00016 0.00012 0.00023 0.00013 -0.00003 -0.00009 -0.00007 -0.00002 -0.00007 -0.00006 -0.00015 -0.00020 -0.00018 -0.00037 -0.00032 -0.00046 -0.00016 -0.00011 -0.00025 -0.00048 -0.00043 -0.00057 3.59867 3.58127 2.79096 2.78275 2.79993 2.78553 2.59968 2.46882 2.78906 2.90989 2.09561 2.08232 2.91875 2.08524 2.09598 2.09955 2.08317 2.08359 2.10068 2.95220 2.07997 2.08177 2.08820 2.09717 1.51097 1.92243 1.99691 2.09828 2.18667 1.97498 1.91242 1.90227 1.88647 1.91118 1.94310 1.90786 1.91467 1.92039 1.90918 1.91813 1.90682 1.89445 1.93718 1.91497 1.83790 1.91813 1.94041 1.91377 1.93975 1.84089 1.91757 1.93664 1.91384 1.91402 2.06325 2.02943 2.19035 1.83851 1.89319 1.88123 1.96323 1.95708 1.92570 1.92443 1.91670 1.90822 1.91767 1.91679 1.87946 -2.96560 0.19377 -0.39008 -2.49576 1.70233 1.03677 -1.08654 3.13830 -1.03141 -3.13162 1.08996 0.93491 -1.15613 3.05521 -2.15413 2.03802 -0.03382 -0.92950 -3.04176 1.16180 2.15645 0.04420 -2.03543 -3.03525 0.08677 0.16498 -2.99619 0.09930 -3.02305 -0.42415 -2.53975 1.68488 -0.96786 1.15361 -3.00747 1.11772 -3.04400 -0.92190 -3.05371 -0.93224 1.18986 0.96125 3.00383 -1.16230 3.07486 -1.16574 0.95131 -1.13150 0.91109 3.02814 0.53645 2.65147 -1.56744 2.59553 -1.57264 0.49163 -1.50505 0.60996 2.67424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000014 0.002410 0.000629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.235728e-08 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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 11 9 10 7 8 5 6 9 9 11 7 12 13 8 14 15 16 17 18 19 11 20 21 22 23 1.9041 1.8953 1.477 1.4726 1.4817 1.474 1.3757 1.3065 1.476 1.5399 1.1089 1.1019 1.5446 1.1035 1.1091 1.111 1.1024 1.1026 1.1116 1.5622 1.1007 1.1016 1.105 1.1098 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 7 5 5 6 9 3 3 3 7 7 12 3 3 3 8 8 14 2 2 2 5 5 16 2 2 2 6 6 18 1 1 3 1 1 1 11 11 20 4 4 4 10 10 22 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 10 10 9 9 9 8 8 8 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 11 11 9 9 9 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 20 20 20 21 21 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 9 9 10 10 10 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 3 4 11 20 21 5 16 17 6 18 19 7 12 13 7 12 13 8 14 15 8 14 15 1 4 1 4 1 3 10 22 23 2 16 17 2 16 17 2 16 17 2 18 19 2 18 19 2 18 19 4 22 23 4 22 23 4 22 -169.9247 11.1029 -22.3628 -143.0032 97.5241 59.3975 -62.2536 179.8081 -59.0893 -179.4251 62.4517 53.5787 -66.2209 175.0584 -123.3454 116.8551 -1.8657 -53.2658 -174.2853 66.555 123.4781 2.4586 -116.7011 -173.9236 4.9448 9.5082 -171.6234 5.7014 -173.1864 -24.3258 -145.5404 96.5063 -55.4585 66.0859 -172.3204 64.0321 -174.4235 -52.8298 -174.9713 -53.4269 68.1668 55.0773 172.1116 -66.5911 176.1779 -66.7878 54.5095 -64.8217 52.2127 173.51 30.758 151.9364 -89.7812 148.7219 -90.0996 28.1828 -86.2055 34.9729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.15269999999998 AuxInfo=1/0/N:11,5,6,7,8,10,9,4,3,2,1/E:(2,3)(4,5)/CRV:7.3,8.2/rA:23SONN2CCCCC3CCHHHHHHHHHHHH/rB:;;;s3;s3;s2s5;s2s6;s1s3s4;s1;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.044863 0.000000 2.746429 2.885801 0.000000 2.635039 4.297408 2.437558 0.000000 4.126901 2.448669 1.498680 2.880536 0.000000 3.146659 2.446071 1.495055 3.613166 2.457799 0.000000 4.841264 1.444469 2.513351 3.406171 1.535440 2.878492 0.000000 4.049826 1.441514 2.509478 4.026719 2.877570 1.537586 2.409569 0.000000 1.816172 3.747820 1.409750 1.294060 2.456707 2.462653 3.197260 3.196251 0.000000 1.825326 6.100559 3.966188 2.499213 5.027834 4.683992 5.602522 5.294918 2.613217 0.000000 2.699203 5.630913 3.704609 1.474170 4.342014 4.740716 4.825382 5.172813 2.337606 1.541444 0.000000 4.826624 2.759047 2.106777 3.905310 1.113352 2.731305 2.191282 3.304831 3.336640 5.917049 5.335419 0.000000 4.371848 3.414279 2.147389 2.603245 1.113108 3.424469 2.192432 3.883453 2.622493 4.930983 3.998785 1.791033 0.000000 2.634941 3.412095 2.162007 3.917009 3.435788 1.110114 3.898027 2.196147 2.670043 4.346604 4.763449 3.740831 4.284586 0.000000 4.008333 2.735393 2.102426 4.487929 2.716168 1.116059 3.282333 2.187249 3.344201 5.628939 5.677493 2.512981 3.730313 1.779938 0.000000 4.654480 2.086865 2.859223 2.925893 2.201571 3.337152 1.104991 2.713033 3.038234 5.102712 4.207912 3.120673 2.530887 4.185082 4.010709 0.000000 5.914807 1.994267 3.475806 4.297818 2.208163 3.829149 1.104137 3.289062 4.221386 6.614750 5.714048 2.502654 2.628983 4.896514 4.019142 1.810877 0.000000 4.831099 1.993499 3.472576 5.108347 3.832413 2.208671 3.291311 1.104667 4.220092 6.180073 6.195265 4.050904 4.890778 2.612893 2.503061 3.665531 3.986452 0.000000 3.769079 2.083772 2.852481 3.662973 3.330258 2.205628 2.710969 1.104041 3.034046 4.740559 4.621400 4.023571 4.152723 2.557104 3.120960 2.546098 3.663033 1.809665 0.000000 2.423801 7.045839 4.668156 3.280994 5.746389 5.457892 6.497247 6.241999 3.394908 1.103475 2.207666 6.551127 5.547317 5.056089 6.304123 6.062831 7.483867 7.114245 5.770082 0.000000 2.425429 6.450672 4.678014 3.220152 5.745205 5.163054 6.090213 5.547244 3.349160 1.103374 2.208042 6.681507 5.741673 4.728557 6.182900 5.474354 7.119404 6.341105 4.824130 1.782279 0.000000 3.504446 5.861919 4.420334 2.101052 4.897549 5.333566 5.063232 5.469707 3.097084 2.203889 1.114035 5.966121 4.566428 5.392556 6.340500 4.243789 5.894475 6.465671 4.745376 2.933004 2.361911 0.000000 3.432150 6.403944 4.293196 2.107521 4.782709 5.506280 5.441964 6.069151 3.043836 2.202001 1.114388 5.698281 4.210468 5.577585 6.338534 4.891657 6.227900 7.121455 5.615455 2.356621 2.979873 1.786684 0.000000 1.9570780 0.6486849 0.5630383 -9.94440 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1.72479 5.13697 5.14725 5.24741 7.42839 22.41442 22.47866 22.50863 22.54323 22.59974 22.61816 22.63995 31.51099 31.55325 41.53319 191.68565 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 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 -88.08364 -18.75783 -14.03360 -13.98317 -9.98252 -9.94440 -9.93896 -9.93888 -9.93612 -9.93179 -9.92914 -7.68741 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S 0.74103 1.22737 0.97734 1.00819 1.07640 0.83685 1.79086 1.79830 1.80793 0.21188 0.21063 0.20950 0.60605 0.70134 0.82039 0.35162 0.58209 0.84231 1.13234 0.85942 0.94529 0.88074 1.13876 0.95106 1.34561 0.36471 0.12874 0.48294 1.15936 0.83088 0.83351 0.73780 0.92523 0.93462 1.16733 0.02598 0.05234 0.39599 1.15967 0.83046 0.87297 0.72595 0.93595 1.07360 0.93237 0.01615 0.24341 0.23558 1.17432 0.81420 0.73454 0.62987 0.89231 0.83489 0.90780 0.15435 0.13186 0.12117 1.17432 0.81419 0.73306 0.63684 0.89339 0.83722 0.90493 0.15021 0.12870 0.13222 1.17438 0.81419 0.74857 0.58439 0.90290 0.78606 0.91431 0.18207 0.08846 0.12412 1.17438 0.81420 0.74883 0.57852 0.89676 0.79184 0.91404 0.16924 0.09462 0.11438 1.17448 0.81414 0.77370 0.45034 0.86711 0.86515 0.81762 0.02216 0.19144 0.20207 1.17428 0.81421 0.72156 0.76750 0.88365 0.86050 0.93155 0.15858 0.12637 0.26936 1.17435 0.81422 0.73823 0.61651 0.80507 0.87854 0.94870 0.11435 0.10431 0.21696 0.51000 0.26175 0.50442 0.25313 0.50847 0.25381 0.50888 0.25631 0.51405 0.25558 0.51479 0.26677 0.51421 0.26305 0.51554 0.27963 0.51068 0.21441 0.51168 0.21448 0.51012 0.25760 0.50955 0.25861 -1.3774 0.1651 0.4477 1.4577 -69.6809 -72.6935 -74.7063 1.7034 -6.1033 2.1059 2.6793 -0.3333 -2.3461 1.7034 -6.1033 2.1059 -25.8656 -34.3562 28.3770 32.3585 -13.3094 2.3195 13.8324 -13.1977 7.1809 -1.3805 -1878.6732 -614.9848 -293.5417 84.2687 -55.2306 83.6977 32.8580 -31.1528 32.5406 -387.7665 -362.5198 -147.2414 20.0261 -5.0834 31.8334 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.15269999999998 AuxInfo=1/0/N:11,5,6,7,8,10,9,4,3,2,1/E:(2,3)(4,5)/CRV:7.3,8.2/rA:23SONN2CCCCC3CCHHHHHHHHHHHH/rB:;;;s3;s3;s2s5;s2s6;s1s3s4;s1;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.384720 0.000000 2.827476 2.871968 0.000000 2.745157 4.945595 2.384640 0.000000 4.225736 2.486356 1.481655 2.889980 0.000000 3.171886 2.488914 1.474046 3.745193 2.484589 0.000000 5.162721 1.476979 2.468853 3.998215 1.539863 2.896393 0.000000 4.373810 1.472552 2.468532 4.644301 2.895643 1.544573 2.418319 0.000000 1.904057 4.156681 1.375679 1.306533 2.477907 2.531404 3.556749 3.599716 0.000000 1.895260 6.589098 3.940042 2.493192 5.034713 4.742321 6.002142 5.773988 2.605006 0.000000 2.756456 6.331448 3.650578 1.475986 4.345882 4.840172 5.451737 5.850526 2.324140 1.562219 0.000000 4.770570 2.771403 2.120014 3.631756 1.108941 2.788720 2.177313 3.332241 3.172556 5.727001 5.011231 0.000000 4.416918 3.445915 2.103214 2.388393 1.101913 3.408776 2.195333 3.868598 2.520606 4.806158 3.825818 1.803486 0.000000 2.561579 3.437312 2.122437 3.946709 3.428055 1.103458 3.872756 2.182529 2.648483 4.313934 4.762683 3.796523 4.214016 0.000000 3.804860 2.778402 2.118519 4.386105 2.795700 1.109128 3.341428 2.178466 3.219344 5.455759 5.472717 2.642888 3.786686 1.796255 0.000000 5.098075 2.126743 2.772585 3.850616 2.184062 3.304287 1.111019 2.687718 3.552421 5.711485 5.219229 3.097314 2.498719 4.080852 4.019400 0.000000 6.186768 2.063051 3.431718 4.759959 2.193855 3.879630 1.102366 3.340351 4.490362 6.939264 6.229128 2.485736 2.606858 4.908027 4.134569 1.809281 0.000000 5.042459 2.061716 3.427919 5.667358 3.876899 2.195440 3.343140 1.102597 4.544350 6.597495 6.812950 4.121079 4.903132 2.579112 2.479380 3.671934 4.115180 0.000000 4.277476 2.125282 2.775128 4.535728 3.309167 2.185461 2.690768 1.111633 3.599113 5.467106 5.646724 4.016640 4.082088 2.484647 3.096453 2.479816 3.671040 1.810091 0.000000 2.474854 7.561811 4.839284 3.402957 5.961778 5.556462 7.019238 6.695936 3.522662 1.100662 2.228743 6.550882 5.728125 5.032282 6.160605 6.785097 7.948104 7.453625 6.443387 0.000000 2.465945 6.730668 4.357840 2.993997 5.428756 5.078021 6.158164 5.868499 3.117769 1.101609 2.225122 6.259597 5.205928 4.603558 5.938907 5.681108 7.117689 6.685215 5.359446 1.807769 0.000000 3.704297 6.920580 4.445809 2.122607 4.952720 5.692082 5.907381 6.531354 3.189495 2.198977 1.105030 5.707596 4.272707 5.653944 6.399671 5.518475 6.609091 7.538970 6.199612 2.771691 2.433162 0.000000 3.219909 6.915321 4.132948 2.120039 4.748177 5.319670 6.037602 6.491717 2.894842 2.201768 1.109760 5.205993 4.197863 5.270047 5.764500 5.967538 6.742046 7.420556 6.439913 2.412392 3.094113 1.788306 0.000000 2.1100072 0.5792258 0.4854571 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22002 LenC2= 4211 LenP2D= 14338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.47D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -855.837576189490 -855.743073724908 0.094502464582 -855.940905200646 -0.197831475738 -855.971263154400 -0.030357953754 -856.009543813587 -0.038280659187 -856.011093860858 -0.001550047272 -856.011218122517 -0.000124261659 -856.011233622901 -0.000015500384 -856.011234395616 -0.000000772716 -856.011427983435 -0.000193587819 -856.011428307266 -0.000000323831 -856.011428083409 0.000000223857 -856.011428362536 -0.000000279127 -856.011428365745 -0.000000003209 -856.011428366100 -0.000000000355 -856.011428366117 -0.000000000017 -856.011428366124 -0.000000000007 -856.011428366 17 8.530923666312e+02 -3.504796021357e+03 1.050279597332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.41905076e-01 6.49510668e-02 1.76149773e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003760773 0.041247271 -0.014515953 0.021231565 0.000538496 0.002960201 -0.003822753 -0.007723963 0.021927981 0.006753462 -0.018893654 0.001817575 -0.003640115 -0.010247926 -0.012264961 0.003756979 0.011951563 -0.014500092 0.002901120 -0.007470771 0.000081339 0.004775998 0.006647811 -0.000634810 0.003029151 -0.003954018 -0.008280855 -0.020775992 0.004843096 0.008266367 0.003040028 -0.022533065 0.005595917 -0.000948393 0.001281590 0.004890574 0.000829107 0.007005534 0.002721018 -0.000671640 -0.005181293 0.000856368 -0.001735701 -0.001202476 0.006065158 -0.004806427 -0.003194154 -0.000804347 -0.005878948 -0.005006134 -0.002122394 -0.006285310 0.005232133 -0.000864863 -0.006335906 0.003071616 0.001844205 0.001918010 -0.000289061 -0.000057251 0.001148960 -0.000571616 -0.000611630 -0.000552663 0.001257695 -0.004677379 0.002308694 0.003191327 0.002307832 0.041247271 0.009090255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -856.025427180064 -856.025517294781 -0.000090114717 -856.025511732476 0.000005562305 -856.025518695787 -0.000006963311 -856.025769857799 -0.000251162012 -856.025770249803 -0.000000392004 -856.025770227353 0.000000022450 -856.025770407083 -0.000000179730 -856.025770442392 -0.000000035308 -856.025770443026 -0.000000000634 -856.025770443213 -0.000000000187 -856.025770443208 0.000000000005 -856.025770443206 0.000000000002 -856.025770443 13 8.527592309694e+02 -3.470793944424e+03 1.033483237709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 -88.085433 -18.766663 -14.034897 -13.975663 -9.985708 -9.949343 -9.946730 -9.943350 -9.933918 -9.931514 -9.930813 -7.686277 -5.709080 -5.705267 -5.695568 -0.940951 -0.891907 -0.831345 -0.717268 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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 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 23 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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|23 H 1S|2S 0.74107 1.22731 0.97816 1.00798 1.07848 0.85258 1.79061 1.79553 1.80851 0.21236 0.21161 0.20989 0.59535 0.65816 0.82120 0.42364 0.57187 0.89444 1.13243 0.85934 0.95072 0.90160 1.11765 0.93341 1.34729 0.37249 0.14477 0.48756 1.15909 0.83124 0.81146 0.68448 0.94404 0.94695 1.20948 0.05228 0.06245 0.41289 1.15968 0.83049 0.87188 0.73348 0.91467 1.05032 0.97133 0.00575 0.23888 0.30759 1.17430 0.81420 0.73482 0.62498 0.89038 0.83097 0.92462 0.10291 0.12411 0.15330 1.17430 0.81422 0.73472 0.62122 0.88739 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9.76891982e-02 1.27493115e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0511 0.2483 0.3241 1.1276 -72.4670 -72.8797 -73.2299 0.8212 -2.9104 0.6957 0.3919 -0.0209 -0.3710 0.8212 -2.9104 0.6957 -43.1147 -34.3723 16.3432 37.5639 -14.5341 5.7312 16.8765 -13.1047 5.2714 -2.1276 -2256.3143 -651.8908 -188.6363 60.3674 -59.0415 67.1028 13.7853 -44.4379 18.7632 -442.7999 -402.2547 -142.6038 7.6589 -13.8169 25.4767 0 -856.0257704 2.851E-9 3.349E-5 0.2913519,-0.0155191,-0.2758328,0.6105426,-2.1637958,0.5172218 C01 [X(C7H12N2O1S1)] -0.4135414 0.0976892 0.1274931 @ -0.000103682 0.000069985 0.000017649 -0.000004762 -0.000043706 0.000003956 0.000006018 0.000014504 0.000001121 -0.000004463 0.000093642 -0.000016956 0.000012918 -0.000009577 0.000007125 0.000012867 -0.000003191 0.000018615 0.000013740 0.000047979 -0.000011403 -0.000018873 0.000005206 -0.000007565 0.000048531 -0.000183831 0.000008286 0.000072863 0.000040556 -0.000038391 0.000010495 -0.000014443 0.000006794 -0.000010989 -0.000000762 -0.000005575 -0.000005894 0.000002554 -0.000008178 0.000000626 0.000000013 -0.000001093 0.000002627 0.000008169 0.000003308 -0.000002514 -0.000012150 0.000008467 -0.000004180 -0.000005450 0.000002087 -0.000000079 -0.000005259 0.000008518 0.000002919 -0.000001599 0.000008157 -0.000010383 0.000001041 0.000004049 -0.000012898 -0.000004758 0.000004748 -0.000002278 0.000003532 -0.000009150 -0.000002610 -0.000002455 -0.000004568 160.15269999999998 AuxInfo=1/0/N:11,5,6,7,8,10,9,4,3,2,1/E:(2,3)(4,5)/CRV:7.3,8.2/rA:23SONN2CCCCC3CCHHHHHHHHHHHH/rB:;;;s3;s3;s2s5;s2s6;s1s3s4;s1;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000229031 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H12N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.15269999999998 0 1 AuxInfo=1/0/N:11,5,6,7,8,10,9,4,3,2,1/E:(2,3)(4,5)/CRV:7.3,8.2/rA:23SONN2CCCCC3CCHHHHHHHHHHHH/rB:;;;s3;s3;s2s5;s2s6;s1s3s4;s1;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30960.inp" -scrdir="/scratch/" chk=000229031-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 000229031 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000301 0.000060 0.013206 0.003627 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.228196e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 728.5256736039 142 324 142 46 46 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 23 23 23 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 0 160.15269999999998 AuxInfo=1/0/N:11,5,6,7,8,10,9,4,3,2,1/E:(2,3)(4,5)/CRV:7.3,8.2/rA:23SONN2CCCCC3CCHHHHHHHHHHHH/rB:;;;s3;s3;s2s5;s2s6;s1s3s4;s1;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.384721 0.000000 2.827476 2.871969 0.000000 2.745157 4.945596 2.384640 0.000000 4.225736 2.486357 1.481655 2.889980 0.000000 3.171886 2.488915 1.474046 3.745193 2.484590 0.000000 5.162721 1.476979 2.468853 3.998214 1.539863 2.896393 0.000000 4.373811 1.472552 2.468533 4.644302 2.895644 1.544574 2.418319 0.000000 1.904057 4.156681 1.375678 1.306534 2.477907 2.531404 3.556748 3.599716 0.000000 1.895261 6.589099 3.940042 2.493192 5.034713 4.742321 6.002142 5.773989 2.605006 0.000000 2.756456 6.331449 3.650578 1.475987 4.345882 4.840172 5.451737 5.850527 2.324140 1.562218 0.000000 4.770571 2.771403 2.120014 3.631756 1.108941 2.788720 2.177313 3.332241 3.172556 5.727001 5.011231 0.000000 4.416918 3.445916 2.103214 2.388393 1.101913 3.408777 2.195333 3.868599 2.520606 4.806158 3.825818 1.803486 0.000000 2.561578 3.437312 2.122437 3.946709 3.428055 1.103458 3.872755 2.182530 2.648482 4.313934 4.762683 3.796523 4.214016 0.000000 3.804860 2.778402 2.118519 4.386105 2.795701 1.109127 3.341428 2.178466 3.219344 5.455760 5.472717 2.642889 3.786687 1.796255 0.000000 5.098075 2.126744 2.772585 3.850616 2.184062 3.304287 1.111019 2.687718 3.552420 5.711484 5.219229 3.097313 2.498718 4.080851 4.019400 0.000000 6.186768 2.063051 3.431718 4.759959 2.193855 3.879630 1.102366 3.340351 4.490362 6.939264 6.229129 2.485736 2.606858 4.908027 4.134569 1.809281 0.000000 5.042459 2.061716 3.427919 5.667358 3.876899 2.195440 3.343139 1.102596 4.544349 6.597495 6.812950 4.121078 4.903132 2.579112 2.479379 3.671934 4.115180 0.000000 4.277477 2.125282 2.775128 4.535729 3.309167 2.185461 2.690767 1.111633 3.599112 5.467106 5.646725 4.016640 4.082088 2.484647 3.096453 2.479816 3.671040 1.810091 0.000000 2.474853 7.561811 4.839283 3.402957 5.961777 5.556461 7.019237 6.695936 3.522662 1.100662 2.228743 6.550882 5.728124 5.032281 6.160605 6.785097 7.948104 7.453625 6.443387 0.000000 2.465946 6.730669 4.357840 2.993998 5.428756 5.078021 6.158164 5.868500 3.117769 1.101609 2.225122 6.259597 5.205928 4.603557 5.938907 5.681108 7.117689 6.685215 5.359446 1.807769 0.000000 3.704298 6.920580 4.445808 2.122607 4.952719 5.692082 5.907380 6.531354 3.189495 2.198977 1.105030 5.707596 4.272706 5.653943 6.399671 5.518475 6.609090 7.538970 6.199612 2.771692 2.433163 0.000000 3.219908 6.915321 4.132948 2.120039 4.748176 5.319670 6.037602 6.491717 2.894842 2.201767 1.109760 5.205994 4.197863 5.270046 5.764500 5.967537 6.742047 7.420556 6.439913 2.412391 3.094113 1.788306 0.000000 C7H12N2OS 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 0 160.15269999999998 AuxInfo=1/0/N:11,5,6,7,8,10,9,4,3,2,1/E:(2,3)(4,5)/CRV:7.3,8.2/rA:23SONN2CCCCC3CCHHHHHHHHHHHH/rB:;;;s3;s3;s2s5;s2s6;s1s3s4;s1;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1100071 0.5792257 0.4854571 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= 4465 NPrTT= 22002 LenC2= 4211 LenP2D= 14338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.47D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -855.848080325865 -855.646946186617 0.201134139248 -855.952206054384 -0.305259867767 -855.978446888517 -0.026240834133 -856.022284331516 -0.043837442998 -856.025384576744 -0.003100245229 -856.025609942584 -0.000225365840 -856.025638374464 -0.000028431880 -856.025640347306 -0.000001972842 -856.025762884587 -0.000122537281 -856.025762835766 0.000000048820 -856.025763096488 -0.000000260722 -856.025763313274 -0.000000216786 -856.025763353244 -0.000000039970 -856.025763353668 -0.000000000424 -856.025763353752 -0.000000000084 -856.025763353755 -0.000000000003 -856.025763354 17 8.527592820606e+02 -3.470793944572e+03 1.033483225554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015673. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.13D-15 1.39D-09 XBig12= 1.79D+02 7.07D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.13D-15 1.39D-09 XBig12= 8.99D+01 1.67D+00. 69 vectors produced by pass 2 Test12= 6.13D-15 1.39D-09 XBig12= 4.13D-01 5.65D-02. 69 vectors produced by pass 3 Test12= 6.13D-15 1.39D-09 XBig12= 2.02D-04 1.66D-03. 42 vectors produced by pass 4 Test12= 6.13D-15 1.39D-09 XBig12= 2.70D-08 2.59D-05. 5 vectors produced by pass 5 Test12= 6.13D-15 1.39D-09 XBig12= 3.20D-12 2.00D-07. 2 vectors produced by pass 6 Test12= 6.13D-15 1.39D-09 XBig12= 5.81D-16 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 325 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.735 3.924 109.450 8.137 2.202 73.070 222.533 15.930 221.902 22.665 12.875 119.897 (Enter /mnt/data/applications/G09/g09/l716.exe) PT804.800S Sat Jan 6 03:14:47 2018 -88.08543 -18.76667 -14.03489 -13.97566 -9.98571 -9.94934 -9.94673 -9.94335 -9.93392 -9.93151 -9.93081 -7.68628 -5.70908 -5.70527 -5.69557 -0.94095 -0.89191 -0.83135 -0.71727 -0.70245 -0.68085 -0.62766 -0.60410 -0.55483 -0.54469 -0.49526 -0.43914 -0.43178 -0.43096 -0.42870 -0.41950 -0.40291 -0.38582 -0.37805 -0.36577 -0.34461 -0.34189 -0.33246 -0.32353 -0.30983 -0.29076 -0.26658 -0.22120 -0.21034 -0.19697 -0.17720 -0.02011 -0.00194 0.02225 0.04966 0.08552 0.09879 0.10165 0.10614 0.10892 0.11434 0.12646 0.13982 0.14367 0.14895 0.15940 0.17432 0.17689 0.18170 0.18793 0.19872 0.20398 0.20748 0.22604 0.23171 0.26463 0.26957 0.27963 0.28307 0.29064 0.29840 0.29955 0.31210 0.32733 0.34086 0.34653 0.36319 0.36958 0.38202 0.39112 0.40627 0.42786 0.45251 0.46235 0.47200 0.51204 0.53765 0.56347 0.60204 0.61923 0.63841 0.65567 0.66720 0.70309 0.72350 0.75779 0.83919 0.85904 0.87802 0.89306 0.91619 0.92546 0.94877 0.95144 0.97910 1.00168 1.01823 1.05760 1.06537 1.08714 1.10225 1.12635 1.13902 1.15526 1.16153 1.18654 1.23773 1.26698 1.39739 1.45126 1.48338 1.68613 5.13528 5.14911 5.23278 7.40812 22.40824 22.46302 22.52256 22.53734 22.58727 22.60751 22.63884 31.49550 31.55409 41.51242 191.65626 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 S O N N C C C C C C C H H H H H H H H H H H H 0.121266 -0.247300 -0.114323 -0.084074 -0.374503 -0.360545 -0.299820 -0.289250 -0.077765 -0.661494 -0.395464 0.224333 0.266890 0.231827 0.229138 0.202733 0.221192 0.221498 0.197586 0.259117 0.275705 0.228644 0.224608 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O N N C C C C C C C 0.121266 -0.247300 -0.114323 -0.084074 0.116720 0.100421 0.124106 0.129833 -0.077765 -0.126671 0.057788 0.00000 4.14807156e-01 -6.32642137e-02 1.44301139e-01 1.41734502e+02 3.92373793e+00 1.09449584e+02 8.13699842e+00 2.20185590e+00 7.30697572e+01 -12.4382 -8.0818 0.0018 0.0020 0.0023 11.4422 25.9914 67.4103 131.2424 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 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 19.2082 67.1495 131.2421 146.1640 209.9908 238.3597 260.8077 308.9218 380.2869 395.5468 456.8156 474.6872 555.1401 572.4741 599.2862 621.7584 668.3644 789.5593 831.1656 837.0972 854.6281 906.5757 926.7249 988.1404 1002.0230 1013.5096 1019.8501 1050.9838 1068.4890 1102.9509 1133.9999 1177.5958 1186.6307 1193.8820 1215.7143 1260.8308 1264.0498 1272.1562 1305.9766 1328.9440 1341.4701 1357.1097 1363.5674 1399.4244 1443.9921 1444.6149 1445.7868 1450.0970 1453.7664 1470.4033 1651.0527 2952.4874 2960.0905 2967.3328 2974.8054 2979.9090 3035.3546 3049.4433 3070.4312 3081.6591 3086.2277 3090.7523 3124.4377 4.3855 4.4534 2.7495 3.8658 2.5115 2.4259 3.2501 4.0195 3.5122 2.3201 2.8542 6.0387 3.2713 6.4133 6.7455 2.4820 3.1279 4.4162 1.6831 1.8587 3.5420 2.5413 2.8328 3.9658 1.5083 2.4374 2.5255 2.3124 3.3773 2.1568 1.3048 1.1841 2.6377 1.1512 1.5258 1.2869 1.3714 1.2031 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