Gaussian 09 GINC-KIMIK2063 CBGUSER 000193922 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 114.081 1 1 AuxInfo=1/0/N:8,9,6,7,4,3,5,2,1/E:(1,2)/CRV:8.4/rA:25ON4CCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3915.inp" -scrdir="/scratch/" chk=000193922.chk nprocshared=4 mem=3GB #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 000193922 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 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 5 25 3 4 8 9 5 10 11 6 12 13 7 14 7 15 16 17 18 19 20 21 22 23 24 1.4311 0.9849 1.5215 1.5343 1.5161 1.5128 1.5489 1.1156 1.1213 1.5302 1.1175 1.1146 1.5322 1.1123 1.5259 1.116 1.1096 1.1109 1.113 1.1075 1.1072 1.1067 1.1069 1.1065 1.1069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 4 4 8 2 2 2 5 5 10 2 2 2 6 6 12 1 1 1 3 3 7 4 4 4 7 7 15 5 5 5 6 6 17 2 2 2 19 19 20 2 2 2 22 22 23 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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 9 9 9 25 4 8 9 8 9 9 5 10 11 10 11 11 6 12 13 12 13 13 3 7 14 7 14 14 7 15 16 15 16 16 6 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 111.4891 110.2858 108.6165 110.1773 108.7796 110.3802 108.5497 113.3652 110.7174 110.2841 109.3856 107.6455 105.0698 112.0056 108.5992 109.2982 109.6859 110.5229 106.5617 100.5569 109.8794 109.6151 112.2335 111.7609 112.1752 111.8134 108.5877 111.343 109.5918 110.7952 104.4168 111.3354 110.3202 109.4681 110.2444 111.0697 104.1759 111.8176 111.8715 111.8302 106.8761 106.9353 107.1952 111.7753 111.7582 111.6924 107.141 107.1237 107.0596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 25 25 25 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 1 1 1 3 3 3 14 14 14 4 4 4 15 15 15 16 16 16 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 7 14 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 7 14 1 7 14 1 7 14 7 15 16 7 15 16 7 15 16 6 17 18 6 17 18 6 17 18 5 17 18 5 17 18 5 17 18 167.1099 -74.4217 49.2852 -52.5856 -175.9504 68.192 -171.7081 64.9271 -50.9305 69.5132 -53.8516 -169.7091 55.0986 -66.1905 177.9289 174.1218 52.8327 -63.0479 -66.8805 171.8304 55.9499 -59.741 60.104 -179.6331 -179.8043 -59.9594 60.3035 60.0575 179.9025 -59.8346 57.9946 178.071 -62.0142 -179.9624 -59.886 60.0289 -60.825 59.2515 179.1663 168.2983 51.5635 -75.4654 -67.6089 175.6564 48.6275 46.0418 -70.693 162.2781 -56.8018 -177.843 67.7367 63.8588 -57.1824 -171.6026 -178.9354 60.0234 -54.3969 -162.3285 74.9348 -39.1376 -51.334 -174.0707 71.8568 75.4724 -47.2643 -161.3367 54.3254 177.1056 -67.9452 174.7826 -62.4372 52.5119 -70.5181 52.2622 167.2113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3685 LenP2D= 13329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.66D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00232 0.00254 0.00449 0.00514 0.00646 0.01919 0.02189 0.03881 0.04124 0.04501 0.04669 0.04731 0.04809 0.05007 0.05164 0.05403 0.05676 0.05694 0.05772 0.05785 0.05844 0.06277 0.06587 0.07511 0.07954 0.08190 0.08304 0.08535 0.08956 0.09195 0.12175 0.13112 0.14088 0.14720 0.15445 0.15993 0.16001 0.16018 0.16053 0.16303 0.16866 0.18155 0.20363 0.26281 0.27540 0.28341 0.29011 0.29194 0.29879 0.31088 0.31482 0.31634 0.31931 0.32033 0.32115 0.32315 0.32392 0.32496 0.32679 0.32875 0.32895 0.32939 0.32954 0.32965 0.33304 0.34173 0.44467 0.50582 RFO step: Lambda=-9.58984088D-08. 1 2 0.00087990 0.00000065 0.00000058 0.00000012 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.76305 1.87078 2.91135 2.93282 2.88882 2.88629 2.91538 2.08333 2.08637 2.90171 2.08728 2.08520 2.91218 2.10127 2.92461 2.08780 2.09011 2.08775 2.09228 2.08046 2.07954 2.08063 2.08020 2.08029 2.07418 1.93554 1.91386 1.89279 1.93310 1.89832 1.93374 1.89110 1.98311 1.88561 1.87456 1.93044 1.88920 1.89872 1.96719 1.84466 1.86010 1.92794 1.96001 1.89857 1.76317 1.97297 1.92900 1.94353 1.93069 1.91990 1.94418 1.87061 1.93962 1.91834 1.94016 1.84708 1.93466 1.92477 1.89056 1.91832 1.92474 1.86954 1.90467 1.90501 1.90506 1.91427 1.91722 1.91746 1.89773 1.90020 1.92251 1.91722 1.91137 1.91471 2.99849 -1.20636 0.95417 -0.92396 -3.07283 1.16488 -2.99457 1.13974 -0.90574 1.21556 -0.93331 -2.97879 0.93551 -1.17190 3.09320 3.00270 0.89529 -1.12280 -1.20362 2.97214 0.95406 -1.04476 1.04706 -3.14020 -3.12517 -1.03336 1.06257 1.05463 -3.13674 -1.04081 1.02222 3.11064 -1.07235 -3.13306 -1.04463 1.05556 -1.05186 1.03657 3.13677 3.04794 0.94853 -1.19216 -1.11113 3.07265 0.93195 0.96745 -1.13196 3.01053 -0.97487 -3.07386 1.19891 1.08421 -1.01478 -3.02519 -3.07612 1.10807 -0.90234 -2.91591 1.23877 -0.80203 -0.94513 -3.07363 1.16875 1.20175 -0.92675 -2.96755 0.96574 3.09801 -1.12785 3.03637 -1.11455 0.94278 -1.20774 0.92453 2.98186 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00005 0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00003 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00004 0.00007 -0.00018 -0.00002 -0.00014 -0.00002 0.00023 -0.00007 -0.00005 0.00004 -0.00001 -0.00004 0.00019 -0.00006 -0.00018 -0.00009 -0.00001 -0.00001 0.00001 -0.00006 -0.00007 -0.00004 -0.00003 -0.00003 -0.00009 0.00013 -0.00026 0.00016 -0.00006 -0.00001 0.00007 0.00012 0.00030 0.00016 0.00010 -0.00014 -0.00049 0.00008 0.00019 -0.00006 0.00012 -0.00016 -0.00002 -0.00008 0.00005 -0.00005 -0.00020 -0.00012 0.00013 0.00018 0.00012 -0.00028 -0.00002 -0.00017 0.00028 0.00003 0.00050 -0.00018 -0.00049 -0.00007 -0.00001 0.00024 -0.00005 -0.00008 -0.00003 0.00005 0.00003 0.00008 -0.00006 0.00005 -0.00013 0.00006 0.00005 0.00002 0.00169 0.00155 0.00161 -0.00034 -0.00047 -0.00070 -0.00026 -0.00039 -0.00062 -0.00047 -0.00060 -0.00083 0.00023 0.00035 0.00041 0.00026 0.00038 0.00044 0.00044 0.00056 0.00062 0.00013 0.00011 0.00014 0.00037 0.00034 0.00038 0.00021 0.00019 0.00023 0.00068 0.00075 0.00073 0.00035 0.00042 0.00040 0.00045 0.00052 0.00050 -0.00041 -0.00032 -0.00056 -0.00010 -0.00001 -0.00025 -0.00039 -0.00030 -0.00054 0.00034 0.00065 0.00079 0.00028 0.00060 0.00073 0.00006 0.00038 0.00051 0.00104 0.00092 0.00102 0.00099 0.00087 0.00097 0.00120 0.00107 0.00117 -0.00091 -0.00085 -0.00061 -0.00129 -0.00123 -0.00099 -0.00119 -0.00113 -0.00089 0.00000 -0.00001 -0.00002 0.00001 0.00011 0.00018 -0.00002 0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00002 -0.00004 -0.00002 0.00005 -0.00004 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00030 0.00004 0.00001 0.00017 -0.00011 -0.00011 -0.00001 -0.00010 0.00001 -0.00011 0.00001 0.00012 0.00007 -0.00018 -0.00010 -0.00014 0.00026 -0.00003 0.00019 -0.00009 -0.00020 -0.00009 0.00004 0.00008 0.00023 0.00002 -0.00012 0.00000 -0.00016 0.00013 0.00012 0.00006 -0.00002 -0.00008 -0.00002 -0.00002 0.00009 -0.00007 0.00001 -0.00002 0.00002 0.00004 0.00003 -0.00009 -0.00012 0.00000 0.00006 0.00008 0.00007 0.00111 0.00101 0.00110 -0.00024 -0.00019 -0.00023 -0.00014 -0.00009 -0.00013 -0.00024 -0.00019 -0.00022 0.00029 0.00014 0.00004 0.00027 0.00012 0.00002 0.00012 -0.00003 -0.00013 0.00040 0.00038 0.00041 0.00040 0.00039 0.00041 0.00061 0.00059 0.00061 -0.00044 -0.00050 -0.00049 -0.00035 -0.00040 -0.00039 -0.00056 -0.00061 -0.00060 -0.00032 -0.00005 -0.00043 -0.00036 -0.00010 -0.00048 -0.00020 0.00006 -0.00032 -0.00009 0.00017 0.00009 -0.00016 0.00010 0.00003 0.00024 0.00050 0.00043 0.00037 0.00038 0.00033 0.00016 0.00017 0.00013 0.00046 0.00046 0.00042 -0.00008 -0.00009 0.00000 -0.00032 -0.00033 -0.00024 -0.00019 -0.00020 -0.00012 0.00004 0.00006 -0.00020 -0.00001 -0.00003 0.00016 0.00021 -0.00006 -0.00006 0.00009 -0.00001 -0.00005 0.00022 -0.00010 -0.00020 -0.00003 -0.00005 -0.00003 0.00001 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00007 -0.00017 -0.00022 0.00017 0.00011 -0.00012 -0.00004 0.00011 0.00020 0.00017 0.00000 -0.00014 -0.00037 0.00015 0.00001 -0.00016 -0.00002 0.00010 -0.00005 0.00011 -0.00005 -0.00025 -0.00029 -0.00008 0.00021 0.00041 0.00015 -0.00040 -0.00002 -0.00033 0.00042 0.00015 0.00055 -0.00020 -0.00057 -0.00009 -0.00003 0.00032 -0.00011 -0.00008 -0.00005 0.00006 0.00007 0.00011 -0.00015 -0.00007 -0.00013 0.00012 0.00013 0.00009 0.00280 0.00257 0.00271 -0.00058 -0.00066 -0.00093 -0.00040 -0.00049 -0.00075 -0.00071 -0.00079 -0.00105 0.00052 0.00049 0.00045 0.00053 0.00050 0.00045 0.00056 0.00053 0.00049 0.00053 0.00049 0.00055 0.00077 0.00073 0.00079 0.00082 0.00078 0.00084 0.00024 0.00025 0.00024 0.00000 0.00002 0.00001 -0.00010 -0.00009 -0.00010 -0.00073 -0.00037 -0.00099 -0.00047 -0.00011 -0.00073 -0.00059 -0.00023 -0.00085 0.00025 0.00082 0.00088 0.00012 0.00070 0.00076 0.00030 0.00088 0.00094 0.00141 0.00129 0.00135 0.00115 0.00103 0.00109 0.00165 0.00154 0.00159 -0.00099 -0.00094 -0.00062 -0.00161 -0.00156 -0.00124 -0.00138 -0.00133 -0.00101 2.76309 1.87084 2.91115 2.93281 2.88879 2.88645 2.91559 2.08327 2.08631 2.90180 2.08727 2.08515 2.91240 2.10117 2.92441 2.08776 2.09006 2.08772 2.09230 2.08040 2.07949 2.08060 2.08016 2.08025 2.07410 1.93537 1.91363 1.89296 1.93321 1.89819 1.93371 1.89122 1.98330 1.88578 1.87455 1.93030 1.88883 1.89887 1.96720 1.84450 1.86008 1.92804 1.95995 1.89869 1.76313 1.97272 1.92871 1.94345 1.93090 1.92032 1.94433 1.87020 1.93959 1.91801 1.94057 1.84724 1.93521 1.92457 1.88999 1.91822 1.92471 1.86986 1.90456 1.90494 1.90501 1.91433 1.91729 1.91757 1.89758 1.90013 1.92238 1.91734 1.91150 1.91480 3.00129 -1.20380 0.95687 -0.92454 -3.07349 1.16395 -2.99497 1.13926 -0.90649 1.21485 -0.93410 -2.97984 0.93603 -1.17141 3.09365 3.00323 0.89578 -1.12234 -1.20306 2.97268 0.95455 -1.04423 1.04755 -3.13965 -3.12440 -1.03263 1.06336 1.05545 -3.13595 -1.03997 1.02245 3.11089 -1.07210 -3.13306 -1.04462 1.05557 -1.05196 1.03648 3.13667 3.04722 0.94816 -1.19316 -1.11159 3.07254 0.93122 0.96686 -1.13220 3.00967 -0.97462 -3.07304 1.19980 1.08433 -1.01409 -3.02443 -3.07582 1.10895 -0.90140 -2.91450 1.24006 -0.80068 -0.94398 -3.07260 1.16984 1.20340 -0.92522 -2.96596 0.96475 3.09707 -1.12847 3.03476 -1.11611 0.94154 -1.20912 0.92320 2.98085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000015 0.004801 0.000880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.556023e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 5 25 3 4 8 9 5 10 11 6 12 13 7 14 7 15 16 17 18 19 20 21 22 23 24 1.4621 0.99 1.5406 1.552 1.5287 1.5274 1.5428 1.1024 1.1041 1.5355 1.1045 1.1034 1.5411 1.1119 1.5476 1.1048 1.106 1.1048 1.1072 1.1009 1.1004 1.101 1.1008 1.1008 1.0976 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 3 3 3 4 4 8 2 2 2 5 5 10 2 2 2 6 6 12 1 1 1 3 3 7 4 4 4 7 7 15 5 5 5 6 6 17 2 2 2 19 19 20 2 2 2 22 22 23 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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 9 9 9 25 4 8 9 8 9 9 5 10 11 10 11 11 6 12 13 12 13 13 3 7 14 7 14 14 7 15 16 15 16 16 6 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 110.8982 109.6558 108.4488 110.7585 108.7655 110.7954 108.3522 113.6237 108.0375 107.4042 110.6058 108.2429 108.7889 112.7114 105.6912 106.5761 110.4629 112.3 108.7803 101.0222 113.0427 110.5234 111.3561 110.6203 110.0024 111.3933 107.1778 111.1318 109.9131 111.1627 105.8301 110.8477 110.2812 108.321 109.9115 110.2795 107.1167 109.1298 109.1492 109.152 109.6794 109.8488 109.8621 108.7317 108.8733 110.1515 109.8488 109.5133 109.7047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 25 25 25 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 1 1 1 3 3 3 14 14 14 4 4 4 15 15 15 16 16 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 7 14 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 7 14 1 7 14 1 7 14 7 15 16 7 15 16 7 15 16 6 17 18 6 17 18 6 17 18 5 17 18 5 17 18 5 17 171.8007 -69.1194 54.6699 -52.9389 -176.0601 66.7425 -171.5762 65.3025 -51.8949 69.6465 -53.4747 -170.6721 53.6009 -67.1452 177.2271 172.0422 51.2961 -64.3316 -68.9626 170.2913 54.6636 -59.8602 59.9919 -179.9202 -179.0592 -59.207 60.8809 60.4259 -179.7219 -59.634 58.5687 178.2268 -61.4408 -179.5112 -59.8531 60.4792 -60.2669 59.3912 179.7235 174.6343 54.3469 -68.3059 -63.663 176.0497 53.3968 55.4306 -64.8567 172.4904 -55.8558 -176.1195 68.6927 62.1208 -58.1429 -173.3307 -176.2487 63.4876 -51.7002 -167.0696 70.9763 -45.9529 -54.1522 -176.1063 66.9645 68.8552 -53.0989 -170.0281 55.3328 177.5029 -64.621 173.9712 -63.8588 54.0173 -69.1983 52.9717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,9,6,7,4,3,5,2,1/E:(1,2)/CRV:8.4/rA:25ON4CCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.688928 0.000000 2.293299 1.521510 0.000000 4.133544 1.534281 2.507531 0.000000 1.431065 2.565796 1.548892 2.953480 0.000000 3.755215 2.540668 2.945613 1.530217 2.525306 0.000000 2.426281 2.993942 2.557874 2.530824 1.532213 1.525868 0.000000 4.728042 1.516063 2.467020 2.479943 3.871964 3.855144 4.342672 0.000000 4.382212 1.512840 2.488289 2.501869 3.112502 3.063410 3.679983 2.458946 0.000000 2.591751 2.181871 1.115620 3.485546 2.188786 3.953206 3.512887 2.764620 2.702025 0.000000 2.379238 2.180657 1.121316 2.831418 2.170105 3.405976 2.871406 2.645357 3.460714 1.775514 0.000000 4.241794 2.167126 2.790301 1.117472 3.351880 2.177697 2.814135 2.646432 3.456988 3.817778 2.651371 0.000000 5.219749 2.174129 3.471306 1.114648 3.974998 2.186308 3.499098 2.741113 2.711020 4.329591 3.838519 1.789214 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1.03012 1.05990 1.10143 1.16614 1.24258 1.28987 1.38394 1.59537 22.28336 22.37630 22.39706 22.40978 22.45006 22.48576 22.52390 31.27692 41.38744 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 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 -18.89625 -14.29567 -10.11363 -10.10792 -10.10694 -10.10678 -10.10577 -10.05729 -10.03923 -1.10231 -1.08065 -0.89505 -0.86145 -0.84283 -0.81274 -0.74185 -0.74048 -0.67197 -0.64872 -0.62865 -0.61702 -0.60248 -0.57282 -0.56306 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2.864761 4.016319 3.505531 3.501536 2.185342 2.186402 1.104790 5.421294 4.510890 4.346996 3.820533 3.830188 4.362737 2.485042 2.549133 2.499933 0.000000 2.647098 3.424389 2.827412 2.838561 2.161807 2.192912 1.107189 4.507143 4.478519 3.835588 2.636852 2.659534 3.863147 3.083849 2.493055 3.112834 1.779454 0.000000 4.911572 2.156854 2.709502 3.464663 4.195246 4.707888 4.984671 1.100931 2.704393 2.500073 2.931128 3.624916 3.728432 4.511958 5.563614 5.029841 6.012332 5.184587 0.000000 4.804377 2.156744 2.710721 2.717169 4.106416 4.105402 4.416551 1.100446 3.437420 3.112406 2.369910 2.345890 3.090222 4.774025 4.707715 4.769921 5.519881 4.288845 1.799723 0.000000 5.758275 2.157208 3.451072 2.731634 4.716765 4.200739 4.993231 1.101022 2.698084 3.738197 3.645863 2.932201 2.493324 5.036643 4.817975 4.511084 6.019712 5.200132 1.802066 1.801816 0.000000 4.550867 2.150448 2.735996 3.482919 3.522109 4.109470 4.463668 2.696585 1.100792 2.434603 3.685144 4.262174 3.694017 3.195002 5.139117 3.887253 5.211558 5.156821 2.453989 3.703868 3.039372 0.000000 5.456921 2.152311 3.473128 2.756564 4.134411 3.523044 4.478039 2.691344 1.100839 3.695779 4.273938 3.689249 2.443549 3.909221 4.325613 3.197958 5.226480 5.174530 3.039448 3.698312 2.441351 1.801803 0.000000 4.161878 2.166250 2.779889 2.779900 2.820628 2.792761 3.332817 3.442960 1.097606 3.037297 3.805630 3.798605 3.032660 2.281888 3.796406 2.256978 3.872464 4.256828 3.713878 4.288756 3.706882 1.795452 1.797607 0.000000 0.989974 4.554243 3.220851 4.905144 2.037295 4.237248 2.789347 5.704961 5.070036 3.469555 3.440360 5.079882 5.944760 2.385037 4.965554 4.554851 2.753973 3.006349 5.844581 5.753409 6.634733 5.229557 6.104284 4.629312 0.000000 2.2545669 1.2927941 1.0376932 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 122 122 122 122 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3681 LenP2D= 13318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.44D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 122 122 122 122 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -405.342734841231 -405.375165288799 -0.032430447568 -405.520587202451 -0.145421913652 -405.526709109909 -0.006121907458 -405.529318425794 -0.002609315885 -405.529355924910 -0.000037499116 -405.529366096170 -0.000010171260 -405.529455843760 -0.000089747590 -405.529456021849 -0.000000178089 -405.529456056372 -0.000000034523 -405.529456087027 -0.000000030655 -405.529456088322 -0.000000001295 -405.529456088379 -0.000000000057 -405.529456088378 0.000000000001 -405.529456088 14 4.034890222102e+02 -1.977653002461e+03 6.451659357707e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29234260. IVT= 64716 IEndB= 64716 NGot= 402653184 MDV= 374437213 LenX= 374437213 LenY= 374421888 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41112035e+00 2.58067706e-01 -4.85646105e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014194666 -0.017058617 0.007743393 -0.010267597 -0.005058121 0.002735916 0.013291839 -0.012443883 0.005569727 -0.001972729 0.017772811 0.009637588 -0.004420357 0.002772434 0.001350010 -0.000892546 0.016111125 -0.003789416 0.009479228 0.006085882 0.000222543 -0.016751612 -0.009919862 0.011182336 -0.003491568 0.001337383 -0.022822086 -0.004006580 0.008635366 -0.000557880 -0.003916052 0.007292453 -0.008701208 -0.000303072 -0.005571712 -0.007754198 0.003017739 -0.008214722 -0.001227190 -0.004637122 0.003565276 0.000316327 -0.002987630 -0.006591632 -0.000704234 -0.000894287 -0.000724957 0.001898949 -0.003107042 -0.001903240 -0.001197044 -0.004528997 -0.004079838 -0.002417168 0.005355498 0.003554254 -0.003301366 0.005070296 0.003186416 -0.004551083 0.005367893 0.002822409 -0.003351509 0.001992297 0.000679265 0.007182602 0.002000301 -0.000021788 0.006758512 -0.001221584 -0.001872115 0.006466599 0.003629019 -0.000354584 -0.000690123 0.022822086 0.007130374 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -405.535762788997 -405.535779990333 -0.000017201336 -405.535780080485 -0.000000090152 -405.535780186955 -0.000000106471 -405.535780208747 -0.000000021791 -405.535780209577 -0.000000000830 -405.535780209616 -0.000000000039 -405.535780209615 0.000000000000 -405.535780210 8 4.034442498624e+02 -1.971727180240e+03 6.422223408463e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29234156. IVT= 64716 IEndB= 64716 NGot= 402653184 MDV= 374437213 LenX= 374437213 LenY= 374421888 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 -18.898653 -14.290667 -10.113835 -10.109635 -10.107114 -10.106830 -10.106263 -10.060638 -10.043377 -1.093128 -1.069856 -0.894902 -0.862305 -0.842504 -0.812217 -0.741142 -0.739191 -0.672819 -0.643494 -0.625442 -0.611869 -0.598780 -0.575093 -0.565922 -0.539387 -0.534730 -0.526905 -0.521475 -0.512318 -0.510170 -0.500384 -0.474075 -0.455242 -0.448796 -0.418083 -0.360547 -0.143749 -0.103152 -0.093853 -0.087526 -0.083904 -0.071193 -0.055843 -0.045945 -0.039229 -0.036001 -0.025637 -0.018229 -0.008452 -0.004731 0.002732 0.015808 0.027245 0.033294 0.041125 0.043391 0.059587 0.066132 0.071892 0.093226 0.100830 0.108874 0.125635 0.131891 0.145901 0.156134 0.165839 0.167453 0.176417 0.195495 0.201956 0.225434 0.234277 0.249527 0.267384 0.279994 0.300362 0.336711 0.351764 0.358145 0.363802 0.394830 0.515850 0.543575 0.581456 0.629340 0.673995 0.680370 0.704302 0.734245 0.759054 0.781792 0.791336 0.823061 0.842355 0.873300 0.887751 0.895351 0.921221 0.938151 0.960037 0.998217 1.011157 1.021612 1.031365 1.037583 1.056020 1.098136 1.158804 1.221896 1.282706 1.386631 1.589660 22.282481 22.374020 22.397083 22.409034 22.453142 22.488012 22.513469 31.282181 41.384927 29.117980 22.050079 15.957526 15.960148 15.955865 15.955871 15.956050 15.957233 15.956692 1.795976 2.487003 1.437225 1.535865 1.421434 1.503480 1.515956 1.507500 1.303368 1.214288 1.189733 1.373947 1.251645 1.281959 1.091347 1.113265 1.200149 1.301208 1.144786 1.258448 1.321793 1.301867 1.389923 1.387112 1.236139 2.045010 2.244255 1.718571 1.790109 1.624198 1.782668 1.436489 1.185409 1.689716 1.176266 0.897487 1.358224 1.319397 1.198826 1.353562 1.425891 1.290206 1.326661 1.324635 1.373348 1.494516 1.564340 1.696887 1.562581 1.652193 1.519501 1.592616 1.344948 1.375211 1.234762 1.452598 1.875888 1.792497 1.594862 1.411095 1.339676 1.763642 1.382041 1.360987 1.621144 2.250619 1.843390 1.920551 2.134468 1.893069 1.924750 1.855487 2.080020 2.372654 2.335744 2.435570 2.334473 2.673883 2.938690 2.518987 2.884315 3.097368 3.039106 3.047816 2.950824 3.106758 2.778146 2.707003 2.703280 2.762863 2.619470 2.625875 2.616342 2.682616 2.628400 2.756148 2.735745 2.666391 2.620606 2.808806 2.975366 2.960542 4.286926 4.847163 57.402027 57.399431 57.409899 57.398646 57.395978 57.386663 57.378094 80.070098 105.847960 4.034442498624D+02 PT718.300S 2017-10-21T20:59:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C H H H H H H H H H H H H H H H H -0.429177 -0.061677 -0.410661 -0.349454 -0.114563 -0.455372 -0.437789 -0.574060 -0.584963 0.291010 0.300164 0.270274 0.273576 0.251430 0.268088 0.241842 0.254002 0.243132 0.276291 0.277677 0.272534 0.276876 0.272897 0.273332 0.374592 1.00000 -10.10683 -10.10626 -10.06064 -10.04338 -1.09313 -1.06986 -0.89490 -0.86230 -0.84250 -0.81222 -0.74114 -0.73919 -0.67282 -0.64349 -0.62544 -0.61187 -0.59878 -0.57509 -0.56592 -0.53939 -0.53473 -0.52690 -0.52148 -0.51232 -0.51017 -0.50038 -0.47408 -0.45524 -0.44880 -0.41808 -0.36055 -0.14375 -0.10315 -0.09385 -0.08753 -0.08390 -0.07119 -0.05584 -0.04595 -0.03923 -0.03600 -0.02564 -0.01823 -0.00845 -0.00473 0.00273 0.01581 0.02724 0.03329 0.04113 0.04339 0.05959 0.06613 0.07189 0.09323 0.10083 0.10887 0.12563 0.13189 0.14590 0.15613 0.16584 0.16745 0.17642 0.19550 0.20196 0.22543 0.23428 0.24953 0.26738 0.27999 0.30036 0.33671 0.35176 0.35814 0.36380 0.39483 0.51585 0.54357 0.58146 0.62934 0.67399 0.68037 0.70430 0.73425 0.75905 0.78179 0.79134 0.82306 0.84236 0.87330 0.88775 0.89535 0.92122 0.93815 0.96004 0.99822 1.01116 1.02161 1.03136 1.03758 1.05602 1.09814 1.15880 1.22190 1.28271 1.38663 1.58966 22.28248 22.37402 22.39708 22.40903 22.45314 22.48801 22.51347 31.28218 41.38493 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 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115 116 117 118 119 120 121 122 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13234 0.85947 0.94403 0.92423 0.98118 1.20420 1.25607 0.21838 0.45333 0.46172 1.15948 0.83083 0.83095 0.77378 0.99405 0.99953 0.98905 0.18200 0.17873 0.15597 1.17439 0.81400 0.74031 0.64062 0.76067 0.88570 0.96646 0.02496 0.14308 0.24421 1.17440 0.81409 0.73822 0.64292 0.95227 0.71815 0.93516 0.15457 0.02922 0.18399 1.17442 0.81413 0.73919 0.55613 0.77472 0.84800 0.92492 0.03054 0.05075 0.17961 1.17424 0.81426 0.72059 0.64393 0.83810 0.91434 0.92583 0.03743 0.16616 0.20893 1.17427 0.81424 0.72401 0.63078 0.88564 0.85669 0.93157 0.14649 0.07843 0.18953 1.17431 0.81419 0.73972 0.70547 0.82709 0.93617 0.90551 0.10654 0.17176 0.15791 1.17428 0.81422 0.73776 0.70960 0.96698 0.98524 0.72308 0.19232 0.20714 0.04297 0.50874 0.20133 0.50737 0.20323 0.51085 0.22395 0.51106 0.22096 0.51650 0.25048 0.50598 0.22554 0.51240 0.24484 0.51082 0.23351 0.50744 0.25892 0.50623 0.22403 0.50711 0.22260 0.50645 0.22866 0.50673 0.22328 0.50710 0.22831 0.50957 0.22169 0.47964 0.14783 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 O N C C C C C C C H H H H H H H H H H H H H H H H -0.434933 -0.094373 -0.394399 -0.342979 -0.092430 -0.443821 -0.431640 -0.538653 -0.553599 0.289935 0.289401 0.265193 0.267976 0.233018 0.268474 0.242757 0.255665 0.233633 0.269741 0.270288 0.264890 0.269991 0.264593 0.268739 0.372531 1.00000 -1.43968580e+00 3.63541312e-01 -4.39930676e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6593 0.9240 -1.1182 3.9363 -34.7924 -49.0026 -48.3701 4.6221 -3.5551 1.4849 9.2626 -4.9476 -4.3151 4.6221 -3.5551 1.4849 17.1511 5.3690 0.6242 -7.7623 -4.0428 -9.2296 -4.9135 -1.7427 -0.1190 4.1575 -651.8117 -452.6260 -220.7670 -23.4187 -33.3118 14.0053 11.8547 0.0625 2.2145 -216.4622 -175.2354 -117.4864 6.7446 -4.5845 2.4166 0 -405.5357802 4.189E-9 3.208E-5 6.8865496,-3.6783979,-3.2081518,3.4364197,-2.6431341,1.1040103 C01 [X(C7H16N1O1)] -1.3907717 0.3787362 -0.4246187 @ -0.000008254 -0.000036320 0.000005246 0.000025972 -0.000063492 0.000046324 -0.000086381 -0.000007171 0.000016930 -0.000019261 0.000042257 0.000038401 0.000010711 -0.000017950 -0.000060644 0.000092549 -0.000015675 -0.000058420 -0.000017868 0.000091763 0.000029046 -0.000045860 0.000012248 0.000035048 -0.000025597 0.000028570 -0.000100164 0.000003328 0.000013158 -0.000008536 0.000012234 0.000015969 -0.000021620 0.000010613 -0.000013600 0.000002452 0.000022524 0.000001097 -0.000002680 0.000024894 -0.000041807 0.000021501 0.000019395 -0.000033269 0.000039724 -0.000009551 0.000009322 0.000017092 -0.000011442 -0.000029831 -0.000029396 -0.000003934 -0.000051655 0.000004861 0.000001372 0.000028948 -0.000001940 0.000002654 0.000011117 -0.000014720 0.000007312 0.000014941 -0.000001537 -0.000008362 0.000017490 0.000016259 0.000006519 0.000016881 0.000014620 -0.000013190 0.000004256 0.000024467 0.000009624 0.000002756 -0.000012313 114.081 AuxInfo=1/0/N:8,9,6,7,4,3,5,2,1/E:(1,2)/CRV:8.4/rA:25ON4CCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000193922 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H16NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 1 1 AuxInfo=1/0/N:8,9,6,7,4,3,5,2,1/E:(1,2)/CRV:8.4/rA:25ON4CCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4437.inp" -scrdir="/scratch/" chk=000193922-Freq.chk nprocshared=4 mem=3GB #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 000193922 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 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 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 (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| 0.000110 0.000035 0.015539 0.003568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.335534e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 520.5248221475 122 280 122 36 36 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 25 25 25 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 0 114.081 AuxInfo=1/0/N:8,9,6,7,4,3,5,2,1/E:(1,2)/CRV:8.4/rA:25ON4CCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.746708 0.000000 2.319590 1.540617 0.000000 4.235410 1.551982 2.527978 0.000000 1.462143 2.580405 1.542754 2.971716 0.000000 3.846182 2.570340 2.960431 1.535519 2.543150 0.000000 2.505324 3.015994 2.546867 2.546897 1.541059 1.547637 0.000000 4.788395 1.528695 2.490183 2.504398 3.890931 3.887682 4.358269 0.000000 4.417716 1.527359 2.524742 2.534685 3.150299 3.132654 3.749015 2.477909 0.000000 2.587642 2.154231 1.102449 3.474369 2.189209 3.954150 3.505656 2.743756 2.688677 0.000000 2.480192 2.147087 1.104058 2.784952 2.159966 3.353453 2.807306 2.621347 3.455116 1.793989 0.000000 4.351085 2.134455 2.765700 1.104542 3.350731 2.182592 2.816727 2.605416 3.448053 3.762028 2.564630 0.000000 5.293715 2.145542 3.460755 1.103439 3.970273 2.204828 3.521200 2.729501 2.685881 4.275320 3.770557 1.795090 0.000000 2.124681 2.915593 2.196537 3.438189 1.111943 2.864441 2.187136 4.321435 2.907851 2.502098 3.089434 4.082070 4.262241 0.000000 4.660184 3.497960 3.942795 2.140209 3.498733 1.104815 2.186442 4.635853 4.114783 4.984824 4.143567 2.466846 2.528856 3.878074 0.000000 4.278705 2.908437 3.432189 2.192187 2.882671 1.106036 2.203280 4.316530 2.893193 4.249597 4.085979 3.104881 2.517440 2.763341 1.763690 0.000000 2.864760 4.016319 3.505531 3.501536 2.185342 2.186401 1.104789 5.421294 4.510889 4.346996 3.820533 3.830189 4.362738 2.485042 2.549133 2.499934 0.000000 2.647098 3.424388 2.827411 2.838561 2.161807 2.192911 1.107189 4.507142 4.478518 3.835588 2.636852 2.659533 3.863147 3.083849 2.493055 3.112834 1.779454 0.000000 4.911573 2.156854 2.709502 3.464662 4.195246 4.707888 4.984671 1.100931 2.704393 2.500073 2.931128 3.624916 3.728432 4.511958 5.563613 5.029841 6.012332 5.184586 0.000000 4.804377 2.156744 2.710721 2.717169 4.106416 4.105402 4.416551 1.100446 3.437421 3.112406 2.369911 2.345890 3.090222 4.774026 4.707715 4.769921 5.519881 4.288845 1.799723 0.000000 5.758274 2.157207 3.451071 2.731634 4.716765 4.200739 4.993231 1.101022 2.698084 3.738197 3.645863 2.932201 2.493324 5.036643 4.817975 4.511084 6.019712 5.200131 1.802065 1.801816 0.000000 4.550867 2.150449 2.735996 3.482919 3.522110 4.109471 4.463669 2.696585 1.100792 2.434603 3.685145 4.262175 3.694018 3.195002 5.139118 3.887254 5.211559 5.156821 2.453989 3.703869 3.039372 0.000000 5.456920 2.152311 3.473127 2.756564 4.134411 3.523044 4.478039 2.691344 1.100840 3.695779 4.273939 3.689250 2.443550 3.909220 4.325613 3.197958 5.226480 5.174529 3.039448 3.698312 2.441351 1.801803 0.000000 4.161877 2.166251 2.779889 2.779900 2.820628 2.792760 3.332817 3.442960 1.097606 3.037298 3.805630 3.798606 3.032661 2.281887 3.796406 2.256978 3.872463 4.256827 3.713879 4.288757 3.706883 1.795452 1.797607 0.000000 0.989974 4.554243 3.220851 4.905144 2.037295 4.237247 2.789347 5.704960 5.070036 3.469555 3.440359 5.079881 5.944760 2.385037 4.965554 4.554852 2.753973 3.006349 5.844581 5.753408 6.634732 5.229557 6.104284 4.629311 0.000000 C7H16NO(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,9,6,7,4,3,5,2,1/E:(1,2)/CRV:8.4/rA:25ON4CCCCCCCHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5s6;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.2545671 1.2927941 1.0376933 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= 3741 NPrTT= 18382 LenC2= 3681 LenP2D= 13318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.44D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 122 122 122 122 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -405.348800522016 -405.377984512871 -0.029183990855 -405.525104830071 -0.147120317200 -405.532913335325 -0.007808505254 -405.535502062402 -0.002588727077 -405.535564604728 -0.000062542326 -405.535575959869 -0.000011355141 -405.535806081677 -0.000230121807 -405.535806354298 -0.000000272621 -405.535806364124 -0.000000009827 -405.535806402063 -0.000000037939 -405.535806402898 -0.000000000835 -405.535806402988 -0.000000000090 -405.535806402995 -0.000000000007 -405.535806403 14 4.034441544024e+02 -1.971727121198e+03 6.422223382454e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29234364. IVT= 64924 IEndB= 64924 NGot= 402653184 MDV= 374437005 LenX= 374437005 LenY= 374421680 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= 7503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29240340. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.97D-15 1.28D-09 XBig12= 6.72D+01 1.68D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.97D-15 1.28D-09 XBig12= 2.69D+00 2.23D-01. 75 vectors produced by pass 2 Test12= 3.97D-15 1.28D-09 XBig12= 4.88D-03 9.30D-03. 75 vectors produced by pass 3 Test12= 3.97D-15 1.28D-09 XBig12= 4.95D-07 6.29D-05. 24 vectors produced by pass 4 Test12= 3.97D-15 1.28D-09 XBig12= 2.87D-11 5.25D-07. 3 vectors produced by pass 5 Test12= 3.97D-15 1.28D-09 XBig12= 1.23D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 327 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.400 -0.434 78.948 -0.296 0.519 70.677 128.031 2.825 123.602 0.924 2.564 118.386 (Enter /mnt/data/applications/G09/g09/l716.exe) PT708.100S 2017-10-21T21:02:25.000+02:00 -18.89865 -14.29067 -10.11383 -10.10964 -10.10711 -10.10683 -10.10627 -10.06064 -10.04338 -1.09313 -1.06986 -0.89491 -0.86230 -0.84250 -0.81222 -0.74114 -0.73919 -0.67282 -0.64350 -0.62544 -0.61187 -0.59878 -0.57510 -0.56592 -0.53939 -0.53473 -0.52690 -0.52147 -0.51232 -0.51017 -0.50038 -0.47408 -0.45524 -0.44880 -0.41808 -0.36055 -0.14375 -0.10315 -0.09385 -0.08753 -0.08390 -0.07120 -0.05584 -0.04595 -0.03923 -0.03600 -0.02564 -0.01823 -0.00845 -0.00473 0.00273 0.01581 0.02724 0.03329 0.04112 0.04339 0.05959 0.06613 0.07189 0.09323 0.10083 0.10888 0.12564 0.13189 0.14590 0.15613 0.16584 0.16745 0.17642 0.19549 0.20195 0.22543 0.23427 0.24953 0.26738 0.27999 0.30035 0.33671 0.35176 0.35815 0.36381 0.39483 0.51584 0.54357 0.58146 0.62934 0.67399 0.68037 0.70430 0.73424 0.75905 0.78179 0.79134 0.82306 0.84235 0.87330 0.88775 0.89535 0.92122 0.93815 0.96003 0.99822 1.01116 1.02161 1.03137 1.03758 1.05602 1.09814 1.15880 1.22190 1.28270 1.38663 1.58966 22.28248 22.37402 22.39708 22.40903 22.45314 22.48801 22.51347 31.28218 41.38492 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 O N C C C C C C C H H H H H H H H H H H H H H H H -0.434934 -0.094330 -0.394466 -0.343005 -0.092443 -0.443823 -0.431619 -0.538634 -0.553642 0.289950 0.289427 0.265197 0.267969 0.233035 0.268476 0.242761 0.255661 0.233636 0.269735 0.270277 0.264884 0.269997 0.264604 0.268753 0.372532 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.062402 -0.094330 0.184911 0.190162 0.140592 0.067414 0.057678 0.266263 0.249712 1.00000 1.38812568e+00 4.03000921e-01 4.10666170e-01 8.84004083e+01 -4.34059802e-01 7.89475766e+01 -2.96121861e-01 5.18595718e-01 7.06774441e+01 -22.1163 -14.3861 -0.0006 -0.0005 -0.0004 23.2820 124.8562 138.0232 163.8512 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 124.8302 137.9940 163.7304 231.8275 266.9519 274.9208 282.5193 320.3536 326.1679 408.8318 422.9915 439.0499 465.6228 483.7113 554.8175 704.4928 813.4985 859.8182 872.5511 880.1567 905.2360 952.8985 964.7501 979.0962 1014.2481 1064.1534 1082.0975 1085.3878 1108.5721 1131.1317 1165.3558 1190.7217 1210.2968 1223.1117 1251.5708 1288.1161 1304.4529 1314.1655 1333.9541 1348.5928 1357.9329 1369.1667 1402.2259 1421.2515 1441.1004 1451.7582 1454.2202 1463.7156 1472.2826 1475.3165 1481.1003 1482.7874 1492.3657 2955.2932 3004.0662 3009.8606 3021.8100 3023.7333 3031.0758 3035.1741 3065.4322 3074.1956 3099.0500 3113.2933 3139.1827 3143.3038 3143.9366 3161.8844 3583.2210 2.7210 1.9125 1.2595 1.1931 1.1387 2.1797 1.9836 2.8886 2.3071 3.0930 2.3323 2.3957 3.1832 2.3957 2.2898 2.7308 2.2358 1.7154 2.1800 2.8586 2.1812 2.3481 2.0961 1.9654 2.6809 1.9480 1.6800 1.2680 1.6976 1.2378 1.9935 1.3035 1.6191 1.5322 1.4913 1.2491 1.3740 1.2558 1.3169 1.3851 1.4137 1.3621 1.4911 1.1682 1.1296 1.0758 1.0792 1.0515 1.0951 1.0654 1.0651 1.0739 1.0596 1.0845 1.0626 1.0640 1.0451 1.0465 1.0369 1.0563 1.0987 1.1028 1.1075 1.1083 1.1057 1.1051 1.1051 1.1036 1.0671 0.0250 0.0215 0.0199 0.0378 0.0478 0.0971 0.0933 0.1747 0.1446 0.3046 0.2459 0.2721 0.4066 0.3303 0.4153 0.7985 0.8718 0.7472 0.9779 1.3047 1.0531 1.2562 1.1494 1.1101 1.6249 1.2997 1.1590 0.8801 1.2292 0.9331 1.5951 1.0889 1.3974 1.3505 1.3763 1.2211 1.3775 1.2778 1.3806 1.4842 1.5359 1.5045 1.7275 1.3903 1.3822 1.3359 1.3447 1.3273 1.3986 1.3662 1.3766 1.3912 1.3904 5.5806 5.6496 5.6791 5.6225 5.6375 5.6126 5.7335 6.0829 6.1406 6.2669 6.3290 6.4196 6.4331 6.4360 6.5007 8.0722 6.4055 0.1378 1.0985 0.8254 160.4330 3.9772 7.2615 3.2293 3.6304 1.4634 1.6130 0.1037 1.4670 7.2829 2.8076 1.9521 2.7767 12.4778 36.1097 26.8400 28.7937 17.9440 15.4581 3.3140 67.1488 0.8646 3.1106 2.7186 1.2292 2.5707 0.4337 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