Gaussian 09 GINC-KIMIK2024 CBGUSER 000096678 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.16989999999993 0 1 AuxInfo=1/0/N:17,11,16,14,15,9,8,13,6,10,4,12,7,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:32N2NN2C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;;s2s4;s4;s1s6;s5;s7s8;;s4;s3;s10s12;s10;s12;s14s15;s10;s6;s8;s9;s11;s11;s11;s13;s14;s15;s16;s17;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20353.inp" -scrdir="/scratch/" chk=000096678.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096678 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 4 4 4 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 3 7 5 31 32 12 5 6 11 8 7 18 9 9 19 20 13 14 17 21 22 23 13 15 24 16 25 16 26 27 28 29 30 1.2535 1.4053 1.4123 1.0104 1.0116 1.3985 1.3947 1.395 1.4942 1.3949 1.3914 1.0875 1.3915 1.3949 1.0871 1.0867 1.3949 1.3949 1.4913 1.0951 1.0951 1.0956 1.3948 1.3949 1.0878 1.3947 1.0869 1.3948 1.087 1.0861 1.0954 1.0944 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 3 5 5 31 1 5 5 6 2 2 4 4 4 7 1 1 6 5 5 9 7 7 8 13 13 14 4 4 4 21 21 22 3 3 13 10 10 12 10 10 16 12 12 16 14 14 15 10 10 10 28 28 29 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 7 31 32 32 12 6 11 11 4 8 8 7 18 18 6 9 9 9 19 19 8 20 20 14 17 17 21 22 23 22 23 23 13 15 15 12 24 24 16 25 25 16 26 26 15 27 27 28 29 30 29 30 30 109.9852 121.0367 119.6153 119.3474 110.0031 120.0005 121.1241 118.8754 120.7742 119.2282 119.9977 119.7539 120.5004 119.7456 119.7704 119.7334 120.4962 120.0101 120.7625 119.2273 119.7416 120.7164 119.5419 119.9945 120.0202 119.9854 110.5455 110.5423 111.8081 109.4828 107.1638 107.1733 120.0178 119.9894 119.9929 120.0041 120.1279 119.868 120.0055 120.6942 119.3002 120.0072 120.5447 119.4481 119.9958 120.0043 119.9998 111.0961 110.0714 111.2093 108.7246 106.977 108.6606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 7 3 3 31 31 32 32 1 1 6 6 11 11 5 5 11 11 5 5 5 6 6 6 2 2 4 4 4 4 18 18 1 1 6 6 5 5 19 19 14 14 17 17 13 13 17 17 13 13 13 14 14 14 3 3 15 15 3 3 13 13 10 10 25 25 12 12 26 26 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 3 7 7 5 5 5 5 12 12 5 5 5 5 6 6 6 6 11 11 11 11 11 11 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 17 17 17 17 17 17 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 12 6 9 4 8 4 8 13 15 2 8 2 8 7 18 7 18 21 22 23 21 22 23 9 19 9 19 1 9 1 9 8 20 8 20 7 20 7 20 12 24 12 24 16 25 16 25 28 29 30 28 29 30 10 24 10 24 16 26 16 26 15 27 15 27 14 27 14 27 179.9853 -90.0042 90.001 0.1854 -179.8762 179.8904 -0.1711 -90.0023 90.0056 179.9386 0.0007 0.0038 -179.9341 -0.0048 -179.933 179.9315 0.0033 -60.6581 60.7285 -179.9599 119.4063 -119.2071 0.1045 -179.9342 0.0368 0.0047 179.9757 -179.9912 0.0036 -0.0624 179.9324 179.9965 0.0464 0.0018 -179.9483 -0.0059 179.9448 -179.9774 -0.0267 -0.0054 179.926 -179.9968 -0.0655 0.0014 -179.8822 179.9929 0.1092 -31.9104 88.5731 -150.9499 148.0981 -91.4183 29.0586 -179.9929 0.0756 -0.0008 -179.9323 -179.997 0.0351 0.0108 -179.957 0.0087 -179.9775 179.8939 -0.0922 -0.0148 179.9714 179.9534 -0.0604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44953 LenC2= 7569 LenP2D= 24635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.29D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00837 0.00880 0.01524 0.01530 0.01624 0.01639 0.01709 0.01963 0.02117 0.02126 0.02153 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02161 0.02167 0.02178 0.02181 0.02337 0.02508 0.07129 0.07162 0.07209 0.07310 0.10697 0.15809 0.15893 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16047 0.16164 0.21872 0.22178 0.22682 0.23260 0.23540 0.24447 0.24604 0.24855 0.24916 0.24990 0.25004 0.26522 0.30370 0.33094 0.33629 0.34176 0.34193 0.34218 0.34229 0.34301 0.34395 0.35086 0.35118 0.35150 0.35173 0.35207 0.35242 0.35378 0.41885 0.42296 0.42466 0.42772 0.43209 0.44639 0.45203 0.45706 0.45904 0.46095 0.46473 0.46480 0.46545 0.46587 0.46721 0.50080 0.66646 1.22615 RFO could not converge Lambda in 999 iterations. 1 2 0.00005885 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.44367 2.76366 2.64249 1.91699 1.91869 2.75289 2.71023 2.66576 2.86547 2.68779 2.66812 2.07170 2.66754 2.65998 2.07341 2.06922 2.67707 2.68137 2.86962 2.09650 2.09657 2.08338 2.66889 2.67179 2.07134 2.66881 2.07198 2.66739 2.06838 2.07099 2.08660 2.09301 2.08651 1.98809 2.11604 2.10445 2.06248 2.00021 2.07547 2.09465 2.11307 2.10039 2.10184 2.08095 2.11697 2.08335 2.08284 2.08780 2.09751 2.09309 2.11271 2.08343 2.08704 2.08700 2.09455 2.10163 2.07121 2.10249 2.10927 1.95140 1.95019 1.93998 1.87296 1.87230 1.87283 2.08063 2.08659 2.11090 2.10049 2.09917 2.08352 2.10563 2.08456 2.09299 2.07212 2.09434 2.11672 2.10586 2.09158 2.08574 1.94762 1.93534 1.94464 1.87162 1.88903 1.87223 -3.12967 -1.68174 1.56494 0.01521 -3.12985 3.13392 -0.01114 -1.61743 1.63106 3.13753 -0.00064 -0.00634 3.13868 0.01231 -3.13656 -3.12699 0.00733 -1.05661 1.04309 3.13476 2.08266 -2.10082 -0.00915 -3.14005 0.00607 -0.00189 -3.13895 -3.05822 -0.02145 0.09065 3.12742 3.05473 -0.09074 0.01855 -3.12693 -0.00707 3.13842 3.12998 -0.00771 0.01758 -3.12802 -3.10219 0.03540 -0.01294 3.12648 3.10674 -0.03703 -0.55444 1.53085 -2.66824 2.60946 -1.58844 0.49566 -3.05062 0.09495 -0.01745 3.12811 3.04485 -0.09574 0.01205 -3.12854 0.00798 -3.13492 -3.13143 0.00886 -0.00731 3.13559 3.13327 -0.00702 -0.00047 -0.00076 0.00086 -0.00001 -0.00001 -0.00041 -0.00037 0.00064 0.00044 0.00031 0.00080 -0.00009 0.00015 0.00050 -0.00006 0.00008 0.00022 0.00019 0.00047 -0.00005 -0.00005 -0.00001 0.00082 -0.00001 0.00003 0.00075 0.00002 0.00018 0.00019 -0.00003 0.00004 -0.00004 -0.00001 0.00043 0.00002 -0.00021 0.00020 0.00040 -0.00009 0.00024 -0.00015 -0.00014 -0.00017 0.00031 -0.00009 0.00007 0.00002 0.00009 -0.00006 -0.00001 -0.00006 0.00024 -0.00018 -0.00006 0.00014 -0.00008 -0.00012 0.00008 0.00004 -0.00001 -0.00001 0.00010 0.00009 -0.00007 -0.00010 0.00052 -0.00033 -0.00018 0.00017 -0.00020 0.00002 0.00001 0.00007 -0.00009 0.00014 0.00011 -0.00025 -0.00003 0.00008 -0.00005 0.00012 0.00008 0.00006 -0.00002 -0.00023 -0.00001 -0.00098 -0.00156 -0.00172 0.00003 0.00001 0.00002 0.00000 0.00007 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00003 0.00008 0.00000 0.00006 -0.00005 0.00004 -0.00002 -0.00003 0.00007 0.00000 -0.00005 -0.00004 -0.00007 -0.00005 -0.00012 0.00004 -0.00017 -0.00002 0.00005 0.00015 -0.00012 -0.00002 0.00013 0.00003 0.00012 0.00002 -0.00005 0.00000 -0.00006 -0.00001 0.00008 0.00007 0.00009 0.00008 -0.00010 0.00000 0.00008 -0.00010 -0.00001 0.00007 -0.00005 -0.00010 0.00001 -0.00004 0.00012 0.00016 0.00001 0.00005 -0.00006 -0.00006 -0.00005 -0.00005 0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 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 -0.00002 0.00002 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 0.00011 -0.00005 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0.00000 0.00000 0.00000 0.00000 2.44366 2.76364 2.64248 1.91699 1.91869 2.75288 2.71023 2.66576 2.86547 2.68779 2.66812 2.07170 2.66755 2.65998 2.07341 2.06922 2.67707 2.68137 2.86962 2.09650 2.09657 2.08338 2.66888 2.67179 2.07134 2.66880 2.07198 2.66739 2.06838 2.07099 2.08660 2.09301 2.08651 1.98810 2.11604 2.10444 2.06248 2.00021 2.07548 2.09464 2.11306 2.10039 2.10184 2.08095 2.11697 2.08335 2.08284 2.08777 2.09754 2.09309 2.11270 2.08343 2.08705 2.08701 2.09455 2.10163 2.07122 2.10249 2.10927 1.95140 1.95019 1.93997 1.87296 1.87230 1.87283 2.08061 2.08662 2.11090 2.10049 2.09917 2.08352 2.10562 2.08456 2.09300 2.07212 2.09434 2.11672 2.10586 2.09158 2.08575 1.94762 1.93534 1.94464 1.87162 1.88904 1.87224 -3.12956 -1.68179 1.56490 0.01521 -3.12985 3.13392 -0.01114 -1.61742 1.63107 3.13753 -0.00064 -0.00634 3.13868 0.01231 -3.13656 -3.12698 0.00733 -1.05661 1.04309 3.13476 2.08266 -2.10082 -0.00915 -3.14006 0.00607 -0.00189 -3.13895 -3.05822 -0.02145 0.09065 3.12742 3.05473 -0.09075 0.01855 -3.12692 -0.00707 3.13842 3.12998 -0.00771 0.01758 -3.12802 -3.10219 0.03540 -0.01294 3.12648 3.10674 -0.03703 -0.55444 1.53085 -2.66824 2.60946 -1.58844 0.49566 -3.05062 0.09495 -0.01745 3.12811 3.04485 -0.09574 0.01206 -3.12854 0.00798 -3.13492 -3.13143 0.00886 -0.00731 3.13559 3.13327 -0.00702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001724 0.000293 0.000269 0.000059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.894023e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 4 4 4 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 3 7 5 31 32 12 5 6 11 8 7 18 9 9 19 20 13 14 17 21 22 23 13 15 24 16 25 16 26 27 28 29 30 1.2931 1.4625 1.3983 1.0144 1.0153 1.4568 1.4342 1.4107 1.5163 1.4223 1.4119 1.0963 1.4116 1.4076 1.0972 1.095 1.4166 1.4189 1.5185 1.1094 1.1095 1.1025 1.4123 1.4138 1.0961 1.4123 1.0964 1.4115 1.0945 1.0959 1.1042 1.1076 1.1041 -DE/DX = -0.0005|-DE/DX = -0.0008|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 3 5 5 31 1 5 5 6 2 2 4 4 4 7 1 1 6 5 5 9 7 7 8 13 13 14 4 4 4 21 21 22 3 3 13 10 10 12 10 10 16 12 12 16 14 14 15 10 10 10 28 28 29 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 7 31 32 32 12 6 11 11 4 8 8 7 18 18 6 9 9 9 19 19 8 20 20 14 17 17 21 22 23 22 23 23 13 15 15 12 24 24 16 25 25 16 26 26 15 27 27 28 29 30 29 30 30 113.9094 121.2404 120.5758 118.1713 114.6038 118.9157 120.0144 121.0698 120.3435 120.4264 119.2298 121.2936 119.3672 119.3379 119.622 120.1784 119.9252 121.0492 119.3715 119.5789 119.5764 120.0088 120.4144 118.6717 120.464 120.8522 111.8068 111.7377 111.1524 107.3129 107.275 107.3051 119.2112 119.553 120.9458 120.3493 120.2734 119.3769 120.6436 119.4366 119.9197 118.7238 119.9969 121.2793 120.6568 119.8389 119.5043 111.5905 110.887 111.4197 107.2358 108.2336 107.2711 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 7 3 3 31 31 32 32 1 1 6 6 11 11 5 5 11 11 5 5 5 6 6 6 2 2 4 4 4 4 18 18 1 1 6 6 5 5 19 19 14 14 17 17 13 13 17 17 13 13 13 14 14 14 3 3 15 15 3 3 13 13 10 10 25 25 12 12 26 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 3 7 7 5 5 5 5 12 12 5 5 5 5 6 6 6 6 11 11 11 11 11 11 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 17 17 17 17 17 17 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 12 6 9 4 8 4 8 13 15 2 8 2 8 7 18 7 18 21 22 23 21 22 23 9 19 9 19 1 9 1 9 8 20 8 20 7 20 7 20 12 24 12 24 16 25 16 25 28 29 30 28 29 30 10 24 10 24 16 26 16 26 15 27 15 27 14 27 14 -179.317 -96.3566 89.6646 0.8715 -179.3273 179.5605 -0.6382 -92.6719 93.4529 179.7671 -0.0365 -0.363 179.8334 0.7054 -179.7117 -179.1631 0.4198 -60.5393 59.7649 179.6086 119.3277 -120.3681 -0.5243 -179.9118 0.3478 -0.1084 -179.8487 -175.2229 -1.2287 5.194 179.1882 175.0233 -5.1992 1.0628 -179.1596 -0.405 179.8184 179.3348 -0.4418 1.007 -179.2226 -177.7423 2.0281 -0.7413 179.1339 178.003 -2.1218 -31.7671 87.7111 -152.8791 149.5111 -91.0107 28.3991 -174.7875 5.4401 -1.0 179.2276 174.4571 -5.4855 0.6906 -179.252 0.457 -179.6179 -179.4176 0.5075 -0.4188 179.6559 179.5231 -DE/DX = -0.001|-DE/DX = -0.0016|-DE/DX = -0.0017|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:17,11,16,14,15,9,8,13,6,10,4,12,7,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:32N2NN2C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;;s2s4;s4;s1s6;s5;s7s8;;s4;s3;s10s12;s10;s12;s14s15;s10;s6;s8;s9;s11;s11;s11;s13;s14;s15;s16;s17;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.600369 0.000000 1.253513 6.143142 0.000000 3.694006 2.440414 4.267199 0.000000 4.188166 1.412301 4.764586 1.394743 0.000000 2.419213 3.713087 3.036477 1.394959 2.415959 0.000000 1.405319 4.195063 2.179531 2.410040 2.782847 1.391376 0.000000 3.693639 2.421597 4.266752 2.415856 1.394879 2.789623 2.409941 0.000000 2.418880 3.700770 3.036085 2.789854 2.416123 2.416057 1.391516 1.394877 0.000000 4.267495 9.670939 3.694025 7.503715 8.281532 6.129991 5.585882 7.882524 6.588455 0.000000 4.906956 2.890457 5.409624 1.494226 2.516445 2.488322 3.769841 3.793582 4.283891 8.321051 0.000000 2.174003 7.520434 1.398464 5.579212 6.129459 4.270505 3.440338 5.578818 4.270185 2.416002 6.648384 0.000000 3.036757 8.301423 2.419255 6.129972 6.921705 4.768572 4.276903 6.588414 5.345295 1.394900 6.963953 1.394801 0.000000 4.764904 10.285021 4.188183 8.281585 8.883462 6.921790 6.136354 8.280996 6.921238 1.394898 9.256707 2.789719 2.415969 0.000000 3.036499 8.295467 2.418994 6.588534 6.921356 5.345404 4.276731 6.129165 4.767863 2.789637 7.787810 1.394900 2.415865 2.415794 0.000000 4.267229 9.665752 3.693835 7.882705 8.281164 6.588636 5.585671 7.502815 6.129180 2.415967 9.021779 2.416068 2.789719 1.394743 1.394834 0.000000 5.422635 10.636242 4.919270 8.342107 9.275171 6.984210 6.670276 9.036426 7.800549 1.491316 8.956766 3.781901 2.500256 2.499816 4.280954 3.781566 0.000000 2.643120 4.597553 3.143814 2.160646 3.404809 1.087477 2.149412 3.877070 3.398176 5.667801 2.694202 4.166170 4.338838 6.629726 5.402558 6.518099 6.331108 0.000000 4.563146 2.657317 5.083317 3.406087 2.163011 3.876640 3.390522 1.087086 2.146680 8.704406 4.676809 6.343738 7.453808 8.980820 6.718228 8.083337 9.926307 4.964050 0.000000 2.658999 4.569415 3.159070 3.876498 3.397748 3.403946 2.159147 2.149714 1.086671 6.535462 5.370561 4.183069 5.419580 6.646545 4.354838 5.683633 7.860959 4.298560 2.461472 0.000000 5.570326 2.879802 5.886170 2.140210 2.834522 3.207396 4.404630 4.146721 4.785786 8.875107 1.095100 7.164900 7.501808 9.814063 8.299779 9.559095 9.510115 3.445431 4.918447 5.852031 0.000000 5.568352 2.880735 6.231851 2.140136 2.834915 3.206143 4.403093 4.146359 4.784624 9.107257 1.095055 7.451034 7.775476 10.024218 8.547714 9.774780 9.727042 3.443401 4.918192 5.850457 1.788383 0.000000 4.867948 3.972442 5.318451 2.156255 3.430030 2.582974 3.972507 4.572019 4.788273 7.833784 1.095613 6.425063 6.523870 8.882319 7.668811 8.810078 8.314259 2.320342 5.543457 5.854733 1.762881 1.762952 0.000000 3.149436 7.970780 2.649665 5.673592 6.635895 4.344521 4.177846 6.524330 5.408757 2.156885 6.313459 2.154030 1.087761 3.402636 3.400795 3.877478 2.709752 3.714853 7.478281 5.693704 6.839655 7.138749 5.752084 0.000000 5.823798 11.365128 5.274983 9.349718 9.961499 7.981962 7.205672 9.345674 7.977369 2.162126 10.301608 3.876527 3.405563 1.086866 3.396001 2.147162 2.718580 7.653731 10.027467 7.662994 10.868279 11.057884 9.891727 4.307039 0.000000 3.160774 7.972478 2.660576 6.537026 6.648093 5.421174 4.190278 5.684914 4.356087 3.876569 7.853579 2.160638 3.404567 3.397098 1.086968 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7.010709 3.449859 10.281061 3.425330 3.914538 2.176177 2.171893 1.095920 4.729766 7.758353 8.879555 6.395281 10.857837 11.018138 10.130062 5.010505 2.504466 2.519623 0.000000 5.723721 10.713498 5.057819 8.367201 9.408181 7.048597 6.881613 9.269337 8.099538 2.181547 8.889016 4.111639 2.720159 3.424792 4.896192 4.608306 1.104179 6.304296 10.214926 8.255549 9.399991 9.718370 8.183863 2.529937 3.744111 5.969172 5.557338 0.000000 5.865169 11.187564 5.461818 8.846556 9.840494 7.470710 7.175851 9.600945 8.352670 2.175305 9.458339 4.324978 3.063736 3.094249 4.863131 4.350394 1.107574 6.766815 10.519463 8.410168 10.132141 10.156946 8.778240 3.177322 3.214998 5.935679 5.186401 1.780638 0.000000 6.594647 11.964195 5.868223 9.697834 10.609336 8.324734 7.911848 10.272703 8.990852 2.179379 10.380065 4.607999 3.428024 2.712378 4.894118 4.107300 1.104132 7.702365 11.133188 8.943866 10.925522 11.193236 9.751607 3.765463 2.499162 5.971469 4.808254 1.789204 1.781004 0.000000 6.284471 1.014429 6.974146 2.674801 2.110879 4.073069 4.844607 3.373206 4.568265 10.464077 2.541071 8.394139 9.053342 11.184476 9.280896 10.652578 11.333742 4.793745 3.692361 5.521371 2.367492 2.354159 3.633722 8.584641 12.276031 9.014152 11.405858 10.991013 11.519595 12.343233 0.000000 6.270545 1.015328 6.944549 3.380254 2.104918 4.551022 4.828528 2.658595 4.059340 10.641252 3.915736 8.364928 9.257922 11.157743 9.018067 10.423920 11.693914 5.510969 2.455860 4.772285 3.856142 3.844349 5.004165 8.985433 12.249309 8.555322 11.043175 11.482015 11.928820 12.657788 1.741402 0.000000 1.3514199 0.1711482 0.1533441 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= 192 192 192 192 192 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 8778 NPrTT= 44953 LenC2= 7448 LenP2D= 24162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.78D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -705.411239431143 -705.444418973533 -0.033179542391 -704.988050486922 0.456368486611 -705.663919511608 -0.675869024686 -705.703020637631 -0.039101126023 -705.719450719804 -0.016430082173 -705.722698521076 -0.003247801271 -705.723365069664 -0.000666548588 -705.723438114220 -0.000073044556 -705.723466448217 -0.000028333998 -705.723485115156 -0.000018666939 -705.723490263825 -0.000005148669 -705.723336494737 0.000153769088 -705.723336919863 -0.000000425126 -705.723336893230 0.000000026632 -705.723337099054 -0.000000205824 -705.723337114094 -0.000000015040 -705.723337115096 -0.000000001002 -705.723337115304 -0.000000000208 -705.723337115311 -0.000000000006 -705.723337115 20 7.033454217614e+02 -3.773386430657e+03 1.298334483755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.49574806e-01 2.64659379e-01 8.85988555e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014309649 0.000263278 -0.036722370 -0.009811077 0.001762733 -0.001761643 -0.012722910 -0.000497757 0.036740076 -0.008806241 0.022597734 -0.001805168 0.035264967 -0.008053608 0.005581862 -0.000706896 0.001925410 -0.001970001 0.019459708 -0.000653746 -0.006435111 -0.006152078 -0.012808744 -0.001497131 0.002759592 -0.012810589 -0.001228755 -0.005362161 0.007973164 0.002045856 0.001268098 0.003900465 0.000733839 -0.030176992 -0.000391226 0.004044069 0.005381288 0.006159855 0.002617218 -0.009316881 -0.007506085 -0.001591710 0.002868156 -0.015660375 0.002120480 -0.003271669 -0.006240973 -0.000776569 -0.003953624 0.007145697 0.002657700 -0.002131023 0.004691137 -0.000278195 0.004042829 -0.004863554 0.000898052 -0.004370906 -0.004208255 -0.000757409 0.006874862 0.003017543 0.006253867 0.008440267 0.002919085 -0.003899451 -0.002964081 0.002800157 -0.000462946 0.003072092 0.004711473 0.000881822 -0.006366618 0.001948065 -0.000498650 0.004954328 -0.003967682 0.000950655 -0.002408887 -0.005994278 -0.000662110 0.002612931 0.005895249 0.000969269 -0.001971468 0.005544415 -0.006480048 -0.006177784 -0.000054138 -0.000652892 0.002728439 0.002125542 0.000515712 0.002634092 -0.001669991 0.000469684 0.036740076 0.009241943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -705.742190718635 -705.742191544340 -0.000000825705 -705.742121199379 0.000070344961 -705.742118860587 0.000002338792 -705.742121949575 -0.000003088988 -705.742121875854 0.000000073721 -705.742122018367 -0.000000142513 -705.742122025332 -0.000000006965 -705.742122025416 -0.000000000084 -705.742122025421 -0.000000000005 -705.742122025426 -0.000000000005 -705.742122025 11 7.021382313128e+02 -3.719979778324e+03 1.272397798291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.053667 -14.053505 -14.005644 -9.944559 -9.934083 -9.920939 -9.915812 -9.908758 -9.905292 -9.903930 -9.902283 -9.901515 -9.899856 -9.898546 -9.897588 -9.897211 -9.890853 -0.952279 -0.839172 -0.786428 -0.764687 -0.720361 -0.697558 -0.689975 -0.663382 -0.624109 -0.619709 -0.605122 -0.551585 -0.541259 -0.532384 -0.493890 -0.476334 -0.469756 -0.457258 -0.431718 -0.420902 -0.402957 -0.389376 -0.383777 -0.379858 -0.374037 -0.369650 -0.365475 -0.363689 -0.355792 -0.344552 -0.331881 -0.323144 -0.320858 -0.311405 -0.304065 -0.301149 -0.289670 -0.265338 -0.223625 -0.215809 -0.214949 -0.183042 -0.158876 -0.100884 -0.033555 -0.030170 -0.027925 -0.010302 0.053380 0.087820 0.093967 0.098195 0.101877 0.104947 0.107750 0.125412 0.136859 0.139681 0.141847 0.147972 0.152498 0.155124 0.159146 0.171074 0.173843 0.175722 0.184254 0.186089 0.191897 0.199567 0.224394 0.231253 0.244350 0.247261 0.252553 0.254941 0.259446 0.266769 0.274152 0.288129 0.291607 0.297593 0.304165 0.311293 0.319358 0.332420 0.345850 0.353079 0.354740 0.360949 0.367316 0.369671 0.373184 0.375688 0.382462 0.384921 0.392300 0.398437 0.399997 0.407455 0.414583 0.416998 0.419923 0.424397 0.435238 0.439648 0.440501 0.452457 0.459860 0.465170 0.492288 0.505640 0.516050 0.527406 0.533739 0.550780 0.560198 0.587079 0.598471 0.620859 0.627646 0.631920 0.632713 0.651312 0.652774 0.657130 0.678697 0.699073 0.727654 0.748336 0.762415 0.792795 0.803909 0.820534 0.843905 0.854040 0.896421 0.908347 0.931259 0.939628 0.955534 0.977293 0.987861 0.993421 1.011814 1.036549 1.057122 1.063611 1.066467 1.082678 1.089174 1.104547 1.126839 1.149401 1.168224 1.200044 1.242419 1.254748 1.290595 1.303918 1.332372 1.391752 1.429220 1.436344 1.480968 1.495728 22.291984 22.324195 22.532553 22.555129 22.568187 22.597152 22.629051 22.630919 22.661660 22.668878 22.687576 22.715138 22.783424 22.802504 31.441920 31.496035 31.527008 22.046625 22.046080 22.047122 15.956924 15.953719 15.953589 15.956738 15.955741 15.955985 15.955086 15.954150 15.955125 15.954288 15.955248 15.955122 15.956237 15.956129 2.129564 1.825468 1.573867 1.588313 1.683508 1.522724 1.570802 1.720458 1.511261 1.494205 1.772105 1.443333 1.480031 1.539648 1.614252 1.339738 1.255960 1.351889 1.467340 1.318491 1.353957 1.384808 1.278553 1.037123 1.162856 1.123658 1.258748 1.266531 1.266092 1.238346 1.372161 1.202887 1.435129 1.392023 1.178201 1.399359 1.559940 1.357976 1.316050 1.204621 1.179165 1.727384 1.656683 2.163269 1.413802 1.506282 1.419043 1.642155 1.273403 1.322954 1.288511 1.489740 1.169564 1.157360 1.690216 1.135456 1.145111 1.165493 1.068103 1.218396 1.122138 1.198031 1.458455 1.415223 1.020485 1.021334 1.549081 1.676415 1.348792 1.489348 1.273881 1.215298 1.400167 1.413190 1.388291 1.237885 1.390649 1.616258 1.424911 1.194053 1.408648 1.342526 1.263004 1.504642 1.437622 1.439390 1.527914 1.804775 1.935586 1.540096 1.883986 1.801607 1.481012 1.746359 1.644955 2.199552 2.051919 2.293117 1.823362 1.655253 2.041202 1.869503 2.098444 1.894966 2.039677 2.228487 2.285528 2.050938 2.262427 1.849539 1.599639 1.738425 1.986853 2.224614 1.998384 1.756476 2.242782 2.158520 2.046863 2.028744 2.705638 2.784926 3.309203 2.502289 2.410304 2.133243 2.191216 2.335351 2.165201 2.434473 2.417699 2.422116 2.343536 2.521468 2.402360 2.848055 3.098564 3.128227 2.966691 2.914251 2.928696 2.964200 2.959000 2.936383 2.951435 2.976285 2.791881 2.545869 2.887813 2.644313 2.673449 2.903218 2.793009 2.647930 2.739140 2.620246 2.620967 2.585267 2.678117 2.667399 2.742889 3.573183 3.525185 3.079684 3.356911 3.863968 57.410061 57.409906 57.410695 57.410425 57.408255 57.408556 57.396985 57.397059 57.388693 57.391814 57.396325 57.395216 57.382281 57.384666 80.092729 80.068130 80.046032 7.021382313128D+02 PT1674.900S 2017-06-29T03:56:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.16008 0.82992 0.91383 0.87594 0.94792 0.75863 1.09347 0.06264 0.26267 0.20875 1.15902 0.83143 0.80864 0.76018 0.95360 0.98151 1.22261 0.19975 0.21038 0.57291 1.16006 0.82994 0.91220 0.86929 0.94645 0.76734 1.09462 0.05313 0.26662 0.21173 1.17433 0.81406 0.75045 0.36227 0.90653 0.88015 0.81093 -0.09846 -0.18962 0.22158 1.17441 0.81402 0.76345 0.36127 0.82209 0.94744 0.79405 -0.03110 -0.14303 0.18079 1.17436 0.81402 0.74816 0.56742 0.91372 0.92305 0.78774 0.16085 0.23208 0.25649 1.17432 0.81397 0.76132 0.36369 0.82305 0.93566 0.83668 -0.05428 -0.20880 0.21058 1.17431 0.81416 0.74511 0.52435 0.91265 0.90715 0.81417 0.12903 0.09542 0.27485 1.17437 0.81410 0.74990 0.55175 0.91459 0.92338 0.78157 0.10014 0.13625 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N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.113849 -0.700026 -0.111392 0.367797 0.316621 -0.577871 0.343815 -0.391218 -0.392008 0.479334 -0.842475 0.360315 -0.552487 -0.412921 -0.404037 -0.187683 -0.806427 0.236785 0.215218 0.232596 0.225927 0.224918 0.239563 0.241741 0.231606 0.238833 0.225170 0.225993 0.237467 0.224033 0.321413 0.303249 0.00000 9.71886855e-01 2.93724100e-01 9.99196489e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4703 0.7466 0.2540 2.5931 -61.1245 -85.6970 -110.5815 -1.2418 3.8513 0.0941 24.6765 0.1040 -24.7805 -1.2418 3.8513 0.0941 128.7553 -24.2007 -0.4252 5.0208 -2.1189 11.9645 -1.4716 1.2094 0.1027 -1.7974 -6162.5095 -1058.1525 -168.1467 -64.4682 138.5662 -9.0526 -0.7770 -20.1418 -3.7165 -1318.9228 -1475.5955 -227.3761 -6.9535 1.5141 -4.1611 0 -705.742122 4.507E-9 5.067E-4 18.3463821,0.0773074,-18.4236896,-0.9232711,2.8633596,0.0699541 C01 [X(C14H15N3)] 0.9718869 0.2937241 0.0999196 @ 0.000642867 0.001524655 0.001202884 0.001123222 0.000134273 0.000150525 -0.000313997 -0.002182849 -0.001086981 0.000975460 -0.000699908 0.000179013 -0.001383811 0.000516331 -0.000118016 -0.000165421 0.000819716 -0.000460480 -0.000975924 -0.000491899 -0.001021488 0.000804651 -0.000323912 0.000029118 -0.000760328 -0.000122253 0.001065909 0.000070147 -0.000016920 0.000096295 0.000237334 0.000334099 0.000071997 0.000941391 0.000149711 0.000660979 -0.000356592 0.000263165 -0.000301179 -0.000351695 0.000579647 -0.000023946 0.000304574 0.000380588 -0.000173183 0.000057018 -0.000822371 0.000024456 -0.000094052 0.000197263 -0.000293421 0.000045887 -0.000094017 -0.000174370 -0.000190772 -0.000048910 -0.000147561 0.000059721 -0.000125229 -0.000039438 -0.000114181 0.000033563 0.000004671 -0.000125100 0.000050815 -0.000046278 0.000082180 0.000048620 -0.000011539 -0.000086125 0.000078098 0.000067341 -0.000005790 -0.000075389 -0.000143427 -0.000066849 -0.000252837 0.000129371 0.000067727 -0.000005835 0.000061487 -0.000175199 0.000053035 0.000131614 -0.000014640 0.000023417 0.000054691 0.000038100 0.000128217 0.000131790 -0.000086198 0.000044590 0.000012473 -0.000183602 -0.000097474 -0.000033306 210.16989999999993 AuxInfo=1/0/N:17,11,16,14,15,9,8,13,6,10,4,12,7,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:32N2NN2C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;;s2s4;s4;s1s6;s5;s7s8;;s4;s3;s10s12;s10;s12;s14s15;s10;s6;s8;s9;s11;s11;s11;s13;s14;s15;s16;s17;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000096678 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 210.16989999999993 0 1 AuxInfo=1/0/N:17,11,16,14,15,9,8,13,6,10,4,12,7,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:32N2NN2C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;;s2s4;s4;s1s6;s5;s7s8;;s4;s3;s10s12;s10;s12;s14s15;s10;s6;s8;s9;s11;s11;s11;s13;s14;s15;s16;s17;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15108.inp" -scrdir="/scratch/" chk=000096678-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 000096678 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002182 0.000506 0.088007 0.030595 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.601270e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1039.7015976302 200 468 200 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:17,11,16,14,15,9,8,13,6,10,4,12,7,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:32N2NN2C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;;s2s4;s4;s1s6;s5;s7s8;;s4;s3;s10s12;s10;s12;s14s15;s10;s6;s8;s9;s11;s11;s11;s13;s14;s15;s16;s17;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.695459 0.000000 1.293134 6.391257 0.000000 3.787645 2.457346 4.508391 0.000000 4.297449 1.398345 5.016428 1.434190 0.000000 2.484657 3.732148 3.229776 1.410660 2.450173 0.000000 1.462464 4.236282 2.311696 2.460193 2.837966 1.411910 0.000000 3.775581 2.448026 4.462006 2.464159 1.422318 2.810821 2.436276 0.000000 2.491378 3.738418 3.184182 2.849021 2.463644 2.444312 1.411604 1.407600 0.000000 4.491118 10.002192 3.777231 7.831484 8.622925 6.436840 5.855029 8.180351 6.863945 0.000000 5.031511 2.901065 5.690089 1.516342 2.555750 2.548940 3.852427 3.854875 4.365354 8.692271 0.000000 2.315806 7.817601 1.456766 5.869827 6.431632 4.523154 3.646241 5.829396 4.485370 2.454255 6.980316 0.000000 3.200476 8.601727 2.474867 6.427001 7.229254 5.039992 4.497569 6.844821 5.570844 1.416647 7.308963 1.412316 0.000000 5.001623 10.619001 4.264322 8.614481 9.227902 7.230917 6.413307 8.583913 7.204753 1.418920 9.629883 2.811238 2.439073 0.000000 3.212281 8.597812 2.480503 6.885954 7.229014 5.603763 4.499838 6.391800 5.002655 2.855242 8.122367 1.413849 2.459110 2.453531 0.000000 4.485446 9.989445 3.763099 8.202388 8.612695 6.876431 5.844529 7.794495 6.399468 2.459798 9.377577 2.430961 2.818624 1.412272 1.411524 0.000000 5.652722 10.976014 5.021996 8.675800 9.625327 7.301213 6.949340 9.344922 8.087795 1.518537 9.337057 3.846750 2.548368 2.555239 4.373429 3.854055 0.000000 2.692343 4.621875 3.310553 2.169943 3.444780 1.096297 2.170747 3.907070 3.433365 5.971866 2.752362 4.402356 4.607875 6.934209 5.646586 6.795148 6.649041 0.000000 4.657990 2.680284 5.281213 3.457447 2.181209 3.908023 3.429503 1.097203 2.170233 9.008171 4.734287 6.598663 7.714017 9.290668 6.987598 8.384064 10.241479 5.004269 0.000000 2.714703 4.622928 3.243193 3.943991 3.455971 3.436792 2.176629 2.177361 1.094985 6.775200 5.460329 4.346102 5.599447 6.898670 4.549867 5.924698 8.115680 4.336343 2.503570 0.000000 5.728704 2.905550 6.215232 2.186307 2.888871 3.285878 4.503192 4.226022 4.884830 9.279892 1.109417 7.550367 7.887431 10.222482 8.686610 9.958705 9.918883 3.521978 4.990112 5.960398 0.000000 5.707167 2.889729 6.516893 2.185475 2.882623 3.291112 4.513632 4.222924 4.887180 9.493406 1.109455 7.782633 8.129289 10.411551 8.883111 10.138289 10.126416 3.527961 4.985913 5.962028 1.787254 0.000000 4.990572 3.988913 5.590096 2.172841 3.475387 2.648336 4.058317 4.636604 4.874309 8.208013 1.102478 6.752274 6.871714 9.258185 7.999947 9.164639 8.700041 2.387633 5.607225 5.948368 1.781204 1.781580 0.000000 3.253971 8.242926 2.681739 5.940818 6.912046 4.585471 4.352606 6.744040 5.591257 2.184936 6.639716 2.171378 1.096106 3.438790 3.444641 3.914587 2.763250 3.963209 7.701299 5.829300 7.203773 7.476100 6.086956 0.000000 6.080965 11.713266 5.360218 9.696398 10.321170 8.306954 7.502116 9.667008 8.281943 2.178235 10.687238 3.907661 3.433140 1.096442 3.444074 2.177479 2.758967 7.974515 10.357282 7.941112 11.284033 11.462300 10.280460 4.347597 0.000000 3.284268 8.246819 2.700582 6.798392 6.922731 5.632840 4.367617 5.919083 4.557016 3.949706 8.148498 2.178152 3.447267 3.451589 1.094538 2.189689 5.467872 5.882828 6.372440 3.908234 8.685897 8.871220 8.173752 4.340960 4.356015 0.000000 5.317582 10.685637 4.647368 9.039798 9.330138 7.753912 6.626003 8.397085 7.010708 3.449859 10.281062 3.425331 3.914537 2.176177 2.171893 1.095920 4.729767 7.758353 8.879555 6.395280 10.857836 11.018139 10.130061 5.010505 2.504465 2.519624 0.000000 5.723720 10.713498 5.057819 8.367201 9.408181 7.048597 6.881613 9.269337 8.099538 2.181547 8.889016 4.111639 2.720159 3.424793 4.896192 4.608307 1.104179 6.304297 10.214926 8.255549 9.399991 9.718370 8.183863 2.529937 3.744111 5.969172 5.557339 0.000000 5.865168 11.187565 5.461818 8.846555 9.840494 7.470711 7.175850 9.600945 8.352670 2.175304 9.458340 4.324977 3.063736 3.094249 4.863130 4.350394 1.107573 6.766815 10.519463 8.410167 10.132141 10.156946 8.778240 3.177321 3.214997 5.935679 5.186401 1.780638 0.000000 6.594646 11.964195 5.868223 9.697833 10.609336 8.324734 7.911847 10.272703 8.990851 2.179378 10.380064 4.607998 3.428023 2.712378 4.894117 4.107300 1.104132 7.702365 11.133188 8.943865 10.925521 11.193236 9.751606 3.765462 2.499162 5.971469 4.808254 1.789204 1.781003 0.000000 6.284472 1.014430 6.974146 2.674802 2.110879 4.073069 4.844607 3.373206 4.568266 10.464078 2.541071 8.394138 9.053342 11.184476 9.280897 10.652578 11.333742 4.793745 3.692361 5.521372 2.367492 2.354159 3.633722 8.584641 12.276031 9.014152 11.405858 10.991013 11.519595 12.343232 0.000000 6.270545 1.015327 6.944548 3.380254 2.104917 4.551022 4.828528 2.658595 4.059340 10.641252 3.915736 8.364928 9.257922 11.157742 9.018067 10.423919 11.693914 5.510969 2.455859 4.772285 3.856141 3.844349 5.004165 8.985432 12.249308 8.555321 11.043175 11.482014 11.928819 12.657788 1.741402 0.000000 C14H15N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:17,11,16,14,15,9,8,13,6,10,4,12,7,5,2,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:32N2NN2C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;;s2s4;s4;s1s6;s5;s7s8;;s4;s3;s10s12;s10;s12;s14s15;s10;s6;s8;s9;s11;s11;s11;s13;s14;s15;s16;s17;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3514198 0.1711482 0.1533441 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= 8778 NPrTT= 44953 LenC2= 7448 LenP2D= 24162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.78D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -705.447302101700 -705.477807426255 -0.030505324555 -704.740412412832 0.737395013423 -705.671808676847 -0.931396264015 -705.731645846445 -0.059837169598 -705.739428974270 -0.007783127825 -705.741339013072 -0.001910038802 -705.742113573701 -0.000774560629 -705.742179778117 -0.000066204417 -705.742181849915 -0.000002071798 -705.742119521950 0.000062327965 -705.742119641449 -0.000000119499 -705.742119958106 -0.000000316657 -705.742120095439 -0.000000137334 -705.742120128190 -0.000000032751 -705.742120128857 -0.000000000667 -705.742120128930 -0.000000000073 -705.742120128951 -0.000000000021 -705.742120128941 0.000000000010 -705.742120129 19 7.021382368932e+02 -3.719979743658e+03 1.272397789006e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084782. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.48D-15 1.01D-09 XBig12= 5.43D+02 1.19D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.48D-15 1.01D-09 XBig12= 1.13D+02 3.92D+00. 96 vectors produced by pass 2 Test12= 8.48D-15 1.01D-09 XBig12= 6.18D-01 6.11D-02. 96 vectors produced by pass 3 Test12= 8.48D-15 1.01D-09 XBig12= 4.71D-04 2.02D-03. 65 vectors produced by pass 4 Test12= 8.48D-15 1.01D-09 XBig12= 3.99D-08 1.54D-05. 6 vectors produced by pass 5 Test12= 8.48D-15 1.01D-09 XBig12= 2.31D-12 1.08D-07. 3 vectors produced by pass 6 Test12= 8.48D-15 1.01D-09 XBig12= 9.43D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 458 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.965 -0.385 178.322 6.403 0.080 83.516 467.448 -1.551 355.659 14.995 0.290 142.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1670.600S 2017-06-29T04:04:04.000+02:00 -14.05367 -14.05350 -14.00564 -9.94456 -9.93408 -9.92094 -9.91581 -9.90876 -9.90529 -9.90393 -9.90228 -9.90152 -9.89986 -9.89855 -9.89759 -9.89721 -9.89085 -0.95228 -0.83917 -0.78643 -0.76469 -0.72036 -0.69756 -0.68998 -0.66338 -0.62411 -0.61971 -0.60512 -0.55158 -0.54126 -0.53238 -0.49389 -0.47633 -0.46976 -0.45726 -0.43172 -0.42090 -0.40296 -0.38938 -0.38378 -0.37986 -0.37404 -0.36965 -0.36547 -0.36369 -0.35579 -0.34455 -0.33188 -0.32314 -0.32086 -0.31140 -0.30406 -0.30115 -0.28967 -0.26534 -0.22362 -0.21581 -0.21495 -0.18304 -0.15888 -0.10088 -0.03356 -0.03017 -0.02793 -0.01030 0.05338 0.08782 0.09397 0.09819 0.10188 0.10495 0.10775 0.12541 0.13686 0.13968 0.14185 0.14797 0.15250 0.15512 0.15915 0.17107 0.17384 0.17572 0.18425 0.18609 0.19190 0.19957 0.22439 0.23125 0.24435 0.24726 0.25255 0.25494 0.25945 0.26677 0.27415 0.28813 0.29161 0.29760 0.30417 0.31129 0.31936 0.33242 0.34585 0.35308 0.35474 0.36095 0.36731 0.36967 0.37318 0.37569 0.38246 0.38492 0.39230 0.39844 0.40000 0.40745 0.41458 0.41700 0.41992 0.42440 0.43524 0.43965 0.44050 0.45245 0.45986 0.46517 0.49229 0.50564 0.51605 0.52741 0.53374 0.55078 0.56020 0.58708 0.59847 0.62086 0.62765 0.63192 0.63271 0.65131 0.65277 0.65713 0.67869 0.69907 0.72766 0.74834 0.76242 0.79279 0.80391 0.82053 0.84391 0.85404 0.89642 0.90835 0.93126 0.93963 0.95553 0.97729 0.98786 0.99342 1.01182 1.03655 1.05712 1.06361 1.06647 1.08268 1.08918 1.10455 1.12684 1.14940 1.16823 1.20004 1.24242 1.25475 1.29060 1.30392 1.33237 1.39175 1.42922 1.43634 1.48097 1.49572 22.29198 22.32419 22.53255 22.55513 22.56819 22.59715 22.62905 22.63092 22.66166 22.66888 22.68758 22.71514 22.78342 22.80250 31.44192 31.49604 31.52701 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.113846 -0.700032 -0.111390 0.367796 0.316626 -0.577871 0.343798 -0.391213 -0.392003 0.479337 -0.842470 0.360306 -0.552486 -0.412925 -0.404039 -0.187682 -0.806428 0.236789 0.215218 0.232597 0.225926 0.224917 0.239562 0.241743 0.231609 0.238836 0.225171 0.225993 0.237466 0.224033 0.321413 0.303249 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N C C C C C C C C C C C C C C -0.113846 -0.075370 -0.111390 0.367796 0.316626 -0.341082 0.343798 -0.175996 -0.159406 0.479337 -0.152064 0.360306 -0.310743 -0.181316 -0.165203 0.037488 -0.118935 0.00000 -9.72550373e-01 2.94269877e-01 -9.15342267e-02 2.87965334e+02 -3.84619532e-01 1.78321579e+02 6.40274788e+00 8.03378216e-02 8.35164196e+01 -250.1747 -47.7304 -11.8549 -8.4103 -0.0007 -0.0004 0.0006 3.7831 29.9381 1 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