Gaussian 09 GINC-KIMIK2153 CBGUSER 000002820 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 295.6616999999998 0 1 AuxInfo=1/0/N:18,20,15,16,22,19,8,9,6,7,17,21,11,12,14,13,10,1,3,5,4,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:39ClNNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2s4;s10;s5s11;s4;s5s13;s11;s12;s13;s15;s14;s16s18;s1s17;s19s21;s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30839.inp" -scrdir="/scratch/" chk=000002820.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000002820 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 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 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 22 21 6 7 10 8 9 31 10 13 32 12 14 8 23 24 9 25 26 27 28 29 30 11 12 15 16 14 17 19 18 33 20 34 21 35 20 36 22 37 38 22 39 1.7194 1.4614 1.4614 1.3528 1.4659 1.4659 1.0195 1.3823 1.3986 1.0165 1.2904 1.3914 1.5279 1.0973 1.0972 1.5279 1.0971 1.0972 1.0968 1.0955 1.0957 1.096 1.3607 1.5152 1.4689 1.5044 1.3939 1.4152 1.4111 1.3379 1.0829 1.3356 1.0855 1.3936 1.0903 1.433 1.0844 1.3929 1.0893 1.0846 1.3836 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 6 6 7 8 8 9 10 10 13 12 2 2 2 8 8 23 2 2 2 9 9 25 3 3 3 6 6 27 3 3 3 7 7 29 2 2 4 10 10 12 5 5 11 4 4 14 5 5 13 11 11 18 12 12 20 13 13 21 15 15 20 14 14 22 16 16 18 1 1 17 19 19 21 2 2 2 3 3 3 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 10 10 9 31 31 13 32 32 14 8 23 24 23 24 24 9 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 4 11 11 12 15 15 11 16 16 14 17 17 13 19 19 18 33 33 20 34 34 21 35 35 20 36 36 22 37 37 18 38 38 17 22 22 21 39 39 115.4887 121.9297 121.92 110.0512 109.3246 109.3146 131.5952 112.1769 114.34 127.9072 110.0759 109.1597 111.1278 110.2733 109.0627 107.0985 110.0808 111.0422 109.1951 109.0327 110.301 107.1474 111.684 109.7917 108.8231 110.4449 109.0972 106.8636 111.6915 108.7106 109.8688 108.9669 110.7684 106.6804 113.7497 120.3499 125.8886 122.1504 121.7828 115.9741 131.821 113.306 114.8695 124.8821 116.6978 118.3716 126.1897 114.7416 118.8705 122.5947 119.585 117.8176 121.7059 117.8117 120.4576 122.0991 119.0051 118.8912 120.9269 120.8571 118.2065 122.0289 119.6182 118.3473 121.4738 120.5737 117.9337 120.319 120.3602 119.3204 119.3043 119.4551 121.2364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 31 31 31 8 8 8 31 31 31 13 13 32 32 10 10 32 32 14 14 12 12 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 4 4 10 10 15 15 10 10 12 12 5 5 11 11 4 4 17 17 4 4 14 14 5 5 13 13 11 11 33 33 12 12 34 34 13 13 35 35 15 15 36 36 14 14 37 37 1 1 17 17 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 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 12 12 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 8 23 24 8 23 24 9 25 26 9 25 26 4 11 4 11 6 27 28 6 27 28 7 29 30 7 29 30 2 11 2 11 14 17 14 17 11 16 13 19 3 27 28 3 27 28 3 27 28 3 29 30 3 29 30 3 29 30 12 15 12 15 5 16 5 16 18 33 18 33 20 34 20 34 5 19 5 19 21 35 21 35 22 37 22 37 20 36 20 36 18 38 18 38 1 22 1 22 16 38 16 38 21 39 21 39 19 39 19 39 51.36 -69.8068 172.2919 -137.7984 101.0349 -16.8665 -51.3457 -172.1869 69.881 137.8117 16.9705 -100.9616 -88.8177 90.0068 81.437 -99.7385 58.2814 -64.579 178.7803 178.3548 55.4944 -61.1462 -58.2677 -178.5346 65.0661 -178.3472 61.3858 -55.0134 -156.6076 24.6445 6.5255 -172.2224 -25.0173 152.4003 172.1341 -10.4484 -1.0085 178.2703 23.9443 -161.2643 -53.8446 68.6427 -174.1832 66.6535 -170.8592 -53.6851 -176.0072 -53.5199 63.6543 53.8143 173.931 -69.0081 175.8543 -64.029 53.032 -66.7488 53.3679 170.4288 -171.8623 4.4948 6.8096 -176.8333 -21.9177 158.8124 161.5266 -17.7433 -164.332 15.0598 12.2375 -168.3707 -167.2982 10.8972 12.1094 -169.6952 -8.6094 176.7929 174.0127 -0.585 -176.9561 2.254 0.6363 179.8464 -175.2086 3.911 -0.0079 179.1117 0.6965 179.5544 -178.7054 0.1525 0.6101 178.9964 -177.5382 0.8481 -179.8209 -0.0665 0.9681 -179.2775 -7.7063 173.8663 173.4062 -5.0212 0.5846 179.8468 -178.5457 0.7165 179.2164 -0.0323 -0.5379 -179.7866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 14535 NPrTT= 73665 LenC2= 12698 LenP2D= 40538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.42D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00644 0.00875 0.01012 0.01231 0.01352 0.01568 0.01723 0.01808 0.01942 0.01971 0.01999 0.02032 0.02037 0.02044 0.02063 0.02077 0.02164 0.02219 0.02225 0.02256 0.02267 0.02348 0.02434 0.02507 0.02755 0.02889 0.03042 0.04348 0.04563 0.04818 0.04988 0.05569 0.05826 0.06270 0.06351 0.07476 0.08526 0.08761 0.08871 0.08968 0.09249 0.09622 0.12042 0.12580 0.15260 0.15750 0.15940 0.15979 0.15998 0.16007 0.16018 0.16041 0.16225 0.16495 0.20400 0.21566 0.21936 0.22249 0.22566 0.22692 0.23050 0.23579 0.24348 0.24444 0.24738 0.24927 0.25047 0.27164 0.28272 0.29573 0.30163 0.31238 0.32936 0.33898 0.33983 0.34016 0.34034 0.34098 0.34111 0.34176 0.34210 0.34710 0.34855 0.34903 0.35089 0.35255 0.35337 0.35456 0.35521 0.35730 0.36446 0.37079 0.40032 0.40374 0.40882 0.42313 0.43589 0.43689 0.44360 0.45065 0.45609 0.46308 0.46572 0.48022 0.49191 0.54470 0.54960 0.56646 0.58728 0.65953 RFO step: Lambda=-7.92376461D-07. 1 2 3 0.00211586 0.00000308 0.00000000 0.00000985 0.00000974 0.00000974 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.45349 2.81429 2.80805 2.64248 2.79402 2.78860 1.93975 2.61284 2.73465 1.93302 2.54426 2.65605 2.90939 2.09856 2.07681 2.92080 2.08428 2.10015 2.11205 2.08730 2.08816 2.11216 2.69284 2.81050 2.73621 2.75595 2.70090 2.66554 2.69660 2.62309 2.07372 2.62168 2.06868 2.66332 2.06970 2.72832 2.06875 2.66546 2.06711 2.07230 2.65780 2.06686 1.97153 2.14688 2.13020 1.96042 1.97915 1.97768 2.21715 2.04260 2.02342 2.17147 1.93474 1.88576 1.91031 1.88905 1.94008 1.90271 1.90956 1.90646 1.93411 1.91353 1.89111 1.90897 1.89688 1.97165 1.90566 1.89795 1.90332 1.88748 1.90708 1.90729 1.97414 1.90024 1.88482 1.88896 1.99773 2.12858 2.15546 2.12474 2.07785 2.07059 2.26566 2.01242 2.00424 2.10630 2.04700 2.12469 2.21953 2.02797 2.03568 2.12530 2.05803 2.09981 2.13289 2.02164 2.12273 2.08131 2.09998 2.10180 2.07408 2.10962 2.09947 2.13899 2.03867 2.10543 2.10920 2.08795 2.08505 2.07414 2.09280 2.11608 2.06937 2.10809 2.10568 0.96342 -1.10379 3.10961 -2.45299 1.76299 -0.30680 -0.96500 -3.05973 1.11916 2.44843 0.35370 -1.75060 -2.33996 0.74630 0.50238 -2.69454 1.04032 -1.06768 3.11465 -2.97260 1.20258 -0.89827 -1.06187 -3.13943 1.03824 2.95030 0.87274 -1.23277 -2.71752 0.48037 0.41843 -2.66686 -0.87728 2.37190 2.26990 -0.76411 -0.22371 2.87043 0.55178 -2.59465 -0.96253 1.19031 -3.03833 1.10269 -3.02766 -0.97312 -3.09141 -0.93857 1.11597 0.98832 3.07025 -1.16567 3.07871 -1.12254 0.92472 -1.12216 0.95977 3.00704 -2.64924 0.33872 0.43195 -2.86328 -0.54180 2.64707 2.75281 -0.34151 -2.78916 0.36184 0.20360 -2.92858 -2.83669 0.18982 0.26474 -2.99194 0.13244 -3.00430 -3.12160 0.02485 3.01610 -0.11026 -0.01670 3.14013 3.13026 -0.02670 -0.01564 3.11058 0.03639 -3.11104 -3.11483 0.02092 -0.03570 3.05791 -3.05561 0.03800 -3.12411 -0.00185 0.00223 3.12449 -0.12535 3.06415 3.02205 -0.07164 -0.00165 3.13068 -3.12730 0.00503 3.13285 0.00051 0.01080 -3.12154 0.00013 -0.00002 0.00002 -0.00023 -0.00005 -0.00001 -0.00005 -0.00006 0.00000 0.00001 0.00001 0.00003 -0.00004 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00003 0.00000 0.00007 0.00000 -0.00002 0.00005 0.00001 -0.00001 0.00001 -0.00004 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00007 0.00001 0.00007 0.00000 0.00001 -0.00005 -0.00001 -0.00002 0.00012 -0.00009 -0.00001 0.00002 0.00002 0.00006 -0.00005 -0.00001 0.00005 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00017 0.00018 -0.00001 0.00000 0.00005 -0.00005 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00003 0.00001 -0.00004 0.00003 -0.00005 0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00005 0.00000 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00005 0.00000 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-0.00009 -0.00021 -0.00011 -0.00085 -0.00097 -0.00087 0.00159 0.00002 0.00054 -0.00104 -0.00076 -0.00077 0.00028 0.00027 0.00092 -0.00041 -0.00158 -0.00065 -0.00001 0.00000 -0.00043 0.00029 0.00030 -0.00014 -0.00033 -0.00031 -0.00075 0.00015 0.00056 0.00035 0.00015 0.00055 0.00035 0.00046 0.00086 0.00065 -0.00138 -0.00066 0.00028 0.00100 -0.00050 0.00083 -0.00125 0.00008 -0.00014 -0.00071 0.00057 0.00000 0.00058 0.00084 -0.00055 -0.00029 0.00140 0.00046 0.00142 0.00048 -0.00055 -0.00043 -0.00055 -0.00044 -0.00096 -0.00085 -0.00013 -0.00001 -0.00069 -0.00052 -0.00011 0.00006 0.00047 0.00033 0.00023 0.00008 0.00017 0.00026 0.00005 0.00015 0.00018 0.00032 0.00001 0.00015 -0.00015 -0.00012 -0.00026 -0.00024 0.00018 0.00015 0.00008 0.00005 0.00097 -0.00014 0.00013 -0.00024 -0.00018 -0.00009 -0.00015 -0.00016 -0.00005 -0.00005 0.00016 -0.00008 -0.00010 0.00004 0.00002 0.00003 -0.00002 -0.00005 0.00000 0.00004 -0.00006 0.00006 -0.00013 -0.00018 0.00014 0.00016 0.00006 0.00004 -0.00005 -0.00018 0.00000 -0.00008 -0.00006 -0.00008 -0.00002 0.00005 0.00001 0.00018 0.00000 -0.00001 -0.00028 -0.00006 0.00000 0.00048 -0.00015 -0.00005 0.00075 0.00064 0.00049 -0.00020 -0.00031 0.00049 0.00018 0.00022 0.00016 -0.00013 -0.00029 -0.00013 -0.00019 -0.00001 -0.00029 0.00007 0.00011 0.00031 0.00006 -0.00009 0.00045 -0.00004 -0.00027 -0.00011 -0.00010 0.00033 -0.00022 0.00008 -0.00002 -0.00005 -0.00024 0.00033 -0.00002 0.00013 0.00020 -0.00014 0.00002 -0.00042 0.00027 0.00010 -0.00006 -0.00001 0.00008 -0.00002 -0.00005 0.00017 0.00021 -0.00038 0.00020 -0.00015 0.00003 -0.00016 0.00026 -0.00010 0.00016 -0.00016 0.00000 0.00015 0.00001 -0.00017 -0.00021 0.00019 0.00003 -0.00033 -0.00005 0.00038 -0.00031 -0.00009 0.00040 -0.00027 -0.00035 -0.00041 0.00097 0.00089 0.00083 -0.00007 -0.00004 -0.00024 -0.00141 -0.00138 -0.00158 -0.00166 -0.00035 -0.00028 0.00103 -0.00006 0.00002 -0.00009 0.00148 0.00156 0.00145 -0.00040 -0.00063 -0.00065 -0.00200 -0.00222 -0.00224 0.00162 0.00028 -0.00204 -0.00338 0.00089 0.00059 0.00452 0.00422 0.00239 -0.00129 -0.00177 -0.00169 0.00035 0.00024 -0.00007 0.00064 0.00053 0.00022 0.00022 0.00012 -0.00020 0.00042 0.00081 0.00077 0.00034 0.00073 0.00069 0.00082 0.00121 0.00117 -0.00216 -0.00069 -0.00073 0.00073 -0.00079 0.00289 -0.00228 0.00140 -0.00163 -0.00162 -0.00018 -0.00017 0.00143 0.00225 -0.00168 -0.00087 -0.00028 -0.00036 0.00003 -0.00004 0.00018 0.00018 -0.00013 -0.00013 0.00012 -0.00002 0.00019 0.00005 -0.00080 -0.00054 -0.00080 -0.00054 0.00082 0.00095 -0.00003 0.00010 0.00008 0.00016 0.00009 0.00017 0.00051 0.00038 0.00025 0.00012 -0.00016 -0.00013 -0.00001 0.00002 0.00005 0.00003 -0.00002 -0.00005 3.45446 2.81415 2.80817 2.64224 2.79383 2.78851 1.93960 2.61268 2.73460 1.93298 2.54442 2.65597 2.90929 2.09861 2.07683 2.92084 2.08426 2.10010 2.11205 2.08734 2.08810 2.11222 2.69271 2.81032 2.73635 2.75611 2.70096 2.66558 2.69656 2.62291 2.07372 2.62160 2.06862 2.66324 2.06967 2.72837 2.06877 2.66564 2.06711 2.07229 2.65752 2.06680 1.97153 2.14736 2.13005 1.96038 1.97990 1.97832 2.21764 2.04240 2.02311 2.17196 1.93492 1.88598 1.91047 1.88892 1.93979 1.90258 1.90937 1.90645 1.93382 1.91360 1.89121 1.90928 1.89694 1.97155 1.90611 1.89790 1.90305 1.88736 1.90698 1.90762 1.97392 1.90032 1.88480 1.88891 1.99749 2.12890 2.15544 2.12487 2.07805 2.07046 2.26568 2.01199 2.00451 2.10639 2.04694 2.12468 2.21960 2.02795 2.03563 2.12547 2.05824 2.09943 2.13309 2.02149 2.12276 2.08114 2.10024 2.10170 2.07424 2.10946 2.09947 2.13914 2.03868 2.10526 2.10899 2.08814 2.08508 2.07381 2.09275 2.11647 2.06906 2.10801 2.10608 0.96315 -1.10414 3.10920 -2.45202 1.76388 -0.30597 -0.96507 -3.05977 1.11892 2.44702 0.35232 -1.75218 -2.34162 0.74595 0.50211 -2.69351 1.04026 -1.06766 3.11456 -2.97112 1.20414 -0.89683 -1.06227 -3.14006 1.03759 2.94831 0.87052 -1.23502 -2.71589 0.48065 0.41640 -2.67024 -0.87639 2.37249 2.27441 -0.75989 -0.22132 2.86913 0.55001 -2.59634 -0.96218 1.19055 -3.03840 1.10332 -3.02713 -0.97290 -3.09119 -0.93846 1.11578 0.98874 3.07106 -1.16489 3.07906 -1.12181 0.92542 -1.12134 0.96098 3.00821 -2.65140 0.33802 0.43121 -2.86255 -0.54259 2.64996 2.75053 -0.34011 -2.79078 0.36023 0.20342 -2.92876 -2.83525 0.19206 0.26306 -2.99281 0.13216 -3.00465 -3.12157 0.02480 3.01628 -0.11009 -0.01682 3.13999 3.13038 -0.02672 -0.01545 3.11062 0.03559 -3.11158 -3.11563 0.02038 -0.03488 3.05886 -3.05564 0.03810 -3.12403 -0.00169 0.00232 3.12466 -0.12484 3.06453 3.02230 -0.07152 -0.00181 3.13055 -3.12731 0.00505 3.13291 0.00054 0.01078 -3.12159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000037 0.008010 0.002116 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.658263e-06 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 22 21 6 7 10 8 9 31 10 13 32 12 14 8 23 24 9 25 26 27 28 29 30 11 12 15 16 14 17 19 18 33 20 34 21 35 20 36 22 37 38 22 39 1.8275 1.4893 1.486 1.3983 1.4785 1.4757 1.0265 1.3827 1.4471 1.0229 1.3464 1.4055 1.5396 1.1105 1.099 1.5456 1.103 1.1114 1.1176 1.1045 1.105 1.1177 1.425 1.4873 1.4479 1.4584 1.4293 1.4105 1.427 1.3881 1.0974 1.3873 1.0947 1.4094 1.0952 1.4438 1.0947 1.4105 1.0939 1.0966 1.4064 1.0937 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 6 6 7 8 8 9 10 10 13 12 2 2 2 8 8 23 2 2 2 9 9 25 3 3 3 6 6 27 3 3 3 7 7 29 2 2 4 10 10 12 5 5 11 4 4 14 5 5 13 11 11 18 12 12 20 13 13 21 15 15 20 14 14 22 16 16 18 1 1 17 19 19 21 2 2 2 3 3 3 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 10 10 9 31 31 13 32 32 14 8 23 24 23 24 24 9 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 4 11 11 12 15 15 11 16 16 14 17 17 13 19 19 18 33 33 20 34 34 21 35 35 20 36 36 22 37 37 18 38 38 17 22 22 21 39 39 112.9606 123.0071 122.0517 112.324 113.3971 113.3127 127.0334 117.0324 115.9334 124.4159 110.8526 108.0462 109.453 108.2346 111.1584 109.0175 109.4096 109.232 110.8164 109.6371 108.3526 109.376 108.6835 112.967 109.1864 108.7443 109.0521 108.1444 109.2678 109.2797 113.1099 108.8756 107.9923 108.2297 114.4614 121.9585 123.4989 121.7384 119.052 118.6363 129.8129 115.303 114.8347 120.6818 117.2844 121.7356 127.1694 116.1942 116.6358 121.7708 117.9165 120.3105 122.2055 115.8315 121.6234 119.2501 120.3199 120.4242 118.8359 120.8726 120.2906 122.555 116.8071 120.632 120.8482 119.6306 119.4647 118.8395 119.9086 121.2426 118.5664 120.7849 120.6466 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 31 31 31 8 8 8 31 31 31 13 13 32 32 10 10 32 32 14 14 12 12 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 2 2 4 4 10 10 15 15 10 10 12 12 5 5 11 11 4 4 17 17 4 4 14 14 5 5 13 13 11 11 33 33 12 12 34 34 13 13 35 35 15 15 36 36 14 14 37 37 1 1 17 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 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 12 12 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 8 23 24 8 23 24 9 25 26 9 25 26 4 11 4 11 6 27 28 6 27 28 7 29 30 7 29 30 2 11 2 11 14 17 14 17 11 16 13 19 3 27 28 3 27 28 3 27 28 3 29 30 3 29 30 3 29 30 12 15 12 15 5 16 5 16 18 33 18 33 20 34 20 34 5 19 5 19 21 35 21 35 22 37 22 37 20 36 20 36 18 38 18 38 1 22 1 22 16 38 16 38 21 39 21 39 19 39 19 55.1997 -63.2425 178.1674 -140.5459 101.0119 -17.5781 -55.2901 -175.3095 64.1233 140.2846 20.2653 -100.302 -134.0699 42.7599 28.7844 -154.3859 59.6061 -61.1735 178.4564 -170.3175 68.9029 -51.4673 -60.8405 -179.8759 59.4869 169.0399 50.0045 -70.6328 -155.7024 27.5231 23.9744 -152.8001 -50.2646 135.8998 130.0556 -43.7801 -12.8177 164.4632 31.6148 -148.6625 -55.1487 68.1998 -174.0833 63.1792 -173.4723 -55.7554 -177.1248 -53.7763 63.9406 56.6266 175.9125 -66.7879 176.3973 -64.3168 52.9828 -64.2951 54.9908 172.2904 -151.7904 19.4071 24.7488 -164.0537 -31.0429 151.6658 157.7243 -19.567 -159.8069 20.732 11.6656 -167.7955 -162.5303 10.8758 15.1685 -171.4254 7.5882 -172.1335 -178.8546 1.4237 172.8096 -6.3176 -0.9567 179.9161 179.3509 -1.5299 -0.8962 178.223 2.085 -178.2496 -178.4666 1.1988 -2.0454 175.2054 -175.0736 2.1772 -178.9983 -0.1063 0.128 179.0201 -7.1818 175.5628 173.1507 -4.1046 -0.0946 179.3747 -179.181 0.2883 179.4994 0.0293 0.619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.6616999999998 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6.958936 7.803144 5.503247 5.393593 7.385821 2.583100 6.079155 7.164204 0.000000 10.250703 4.869577 6.136955 5.894792 5.292907 4.549304 6.191865 4.806596 6.350892 4.622905 3.473683 3.994387 6.483256 6.224308 2.164419 3.446367 7.710268 1.094737 7.340390 2.208462 8.600258 8.457253 5.482641 3.699183 6.597994 6.970667 4.095550 5.080745 7.442093 5.910683 6.670280 6.667150 2.503738 4.363392 8.123959 0.000000 4.988178 6.653933 9.482695 4.641734 2.556813 7.671472 7.406990 8.940761 8.707787 5.271006 4.908375 3.816162 3.411427 2.154238 6.081203 4.549198 3.905660 6.461523 1.093867 5.800153 3.421742 2.181362 8.053656 7.370944 6.907049 7.811219 8.840137 9.746055 9.385469 8.559010 10.444672 5.335790 6.880090 4.293264 5.000795 7.467173 0.000000 10.321003 6.012983 7.914636 6.272327 4.501027 5.794828 7.477068 6.571549 8.066287 5.308629 3.942902 3.478825 6.542333 5.788189 3.426615 2.152116 7.891340 2.201037 6.688580 1.096611 8.530441 8.019496 6.465779 4.772372 7.796274 8.079330 6.149651 6.797238 9.157151 7.797757 8.619382 7.087681 4.345530 2.503838 8.570547 2.536273 6.475608 0.000000 2.946253 7.594942 10.235690 5.360842 4.587523 8.876166 7.895003 10.036236 9.180659 6.365988 6.459300 5.778368 3.921831 3.476671 7.692647 6.807792 3.444912 8.366731 2.182875 7.985324 2.177750 1.093736 9.204834 8.857625 7.111684 8.240366 9.980749 10.971771 9.606711 9.032038 11.157182 5.808949 8.249130 6.728838 4.347586 9.345507 2.527647 8.774579 0.000000 0.3604601 0.1696945 0.1202380 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= 251 252 252 252 252 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 73665 LenC2= 12637 LenP2D= 40284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.15D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 249 249 249 250 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1335.35212916198 -1335.47585404035 -0.123724878368 -1335.48757161164 -0.011717571297 -1334.55693756229 0.930634049351 -1335.57573819639 -1.018800634093 -1335.59217321462 -0.016435018237 -1335.71369478422 -0.121521569597 -1335.72078992441 -0.007095140193 -1335.72284733279 -0.002057408381 -1335.72296964215 -0.000122309351 -1335.72297750334 -0.000007861191 -1335.72299568285 -0.000018179518 -1335.72299599024 -0.000000307391 -1335.72299590151 0.000000088735 -1335.72299638278 -0.000000481269 -1335.72299642276 -0.000000039984 -1335.72299643257 -0.000000009810 -1335.72299643302 -0.000000000450 -1335.72299643308 -0.000000000059 -1335.72299643313 -0.000000000047 -1335.72299643 20 1.331635512356e+03 -6.835150008234e+03 2.315248915818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602846699. IVT= 229276 IEndB= 229276 NGot= 2818572288 MDV= 2224821182 LenX= 2224821182 LenY= 2224752097 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74948986e+00 7.29101333e-01 -9.86007795e-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 33 34 35 36 37 38 39 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029691462 0.035823402 -0.001000800 -0.035783049 0.022881240 -0.000671775 0.006881795 0.009317101 0.003562486 -0.000672993 0.010284385 0.008908505 0.023634673 -0.009142696 0.004935187 -0.004904035 -0.002369776 -0.001768883 0.000323104 0.001973436 0.000464586 -0.006429957 0.003494537 0.010639255 -0.002323963 0.009735016 -0.008104047 0.020666389 -0.010898121 -0.001857453 0.005868371 -0.047286929 -0.008855758 -0.042224111 -0.028020479 0.001220317 0.024660625 0.022685812 -0.006168460 0.009423019 -0.017782652 -0.002586061 0.012960150 0.037856528 0.002424617 0.032974076 0.026339183 0.007911998 -0.017153874 0.006812524 0.004203472 -0.014824187 -0.028368478 -0.001556088 -0.001637589 -0.003461555 -0.001310673 -0.027774259 -0.016174484 -0.005549069 -0.020181226 -0.021503265 0.002220771 0.015748108 -0.008046854 -0.005483238 -0.001736618 0.010914529 0.005692451 0.002446033 -0.005317221 0.000374310 0.003141818 -0.004390102 -0.001782370 -0.000752319 0.012924049 -0.001685214 0.001268712 -0.015351974 0.000247846 -0.003111106 0.002864406 0.006214245 -0.000051296 0.005442724 -0.005076761 0.002500537 -0.014722902 -0.006433333 -0.009093047 0.006292144 -0.000692812 -0.000818701 0.005253583 0.001868989 -0.001893338 0.010440562 -0.000596051 0.008418026 0.000166657 0.001471025 -0.001567971 0.004927318 0.000952005 -0.007361861 -0.001197665 -0.002724042 -0.004485926 -0.004196397 0.001060661 -0.001454313 -0.008727054 0.000466068 0.005628840 0.000529467 -0.000935906 0.047286929 0.013428979 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1335.76910190400 -1335.76913069502 -0.000028791020 -1335.76912937762 0.000001317398 -1335.76913076479 -0.000001387163 -1335.76913105691 -0.000000292124 -1335.76913106876 -0.000000011845 -1335.76913107099 -0.000000002238 -1335.76913107109 -0.000000000098 -1335.76913107111 -0.000000000018 -1335.76913107110 0.000000000014 -1335.76913107 10 1.330093703073e+03 -6.793495981391e+03 2.295369454142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602846699. IVT= 229276 IEndB= 229276 NGot= 2818572288 MDV= 2224821182 LenX= 2224821182 LenY= 2224752097 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695172 -14.052566 -14.048822 -14.004305 -13.961044 -10.008584 -9.957866 -9.956652 -9.952468 -9.948713 -9.947026 -9.943038 -9.938713 -9.935400 -9.918069 -9.910551 -9.908657 -9.904275 -9.900142 -9.899673 -9.892785 -9.887680 -9.174195 -6.999877 -6.986201 -6.986010 -0.925424 -0.872682 -0.838039 -0.823316 -0.797222 -0.763666 -0.739024 -0.722911 -0.708597 -0.679297 -0.672616 -0.654808 -0.629785 -0.606762 -0.598112 -0.567732 -0.548415 -0.536911 -0.533353 -0.514958 -0.508192 -0.477301 -0.466018 -0.458051 -0.441898 -0.435455 -0.431250 -0.428051 -0.423792 -0.407426 -0.397981 -0.392525 -0.386039 -0.381517 -0.377532 -0.366139 -0.360196 -0.340870 -0.338802 -0.336764 -0.331931 -0.330556 -0.327049 -0.309039 -0.307507 -0.297628 -0.294940 -0.262826 -0.258807 -0.246068 -0.220142 -0.215833 -0.213201 -0.192452 -0.178200 -0.144682 -0.093709 -0.043140 -0.032254 -0.008824 0.001296 0.009653 0.032370 0.040478 0.061234 0.076267 0.085001 0.091827 0.097810 0.101726 0.110114 0.115499 0.118070 0.125882 0.130443 0.136334 0.143358 0.147061 0.151122 0.154230 0.159020 0.163449 0.165290 0.167146 0.176675 0.180979 0.184014 0.198279 0.202522 0.206796 0.214799 0.222521 0.225012 0.236935 0.239000 0.253358 0.264383 0.267706 0.270053 0.283089 0.285356 0.292472 0.296568 0.299770 0.305060 0.306847 0.317642 0.324439 0.328263 0.339144 0.341636 0.342606 0.349840 0.353613 0.363220 0.363955 0.369523 0.374649 0.376732 0.381865 0.385604 0.386097 0.399515 0.407516 0.408553 0.410086 0.414418 0.424185 0.426180 0.431212 0.438816 0.442817 0.456130 0.460589 0.466732 0.472104 0.486384 0.493994 0.509700 0.516125 0.527551 0.530993 0.538078 0.553420 0.564280 0.583324 0.586785 0.607318 0.613733 0.616040 0.626564 0.630713 0.631673 0.647857 0.658951 0.674519 0.685070 0.693537 0.703186 0.713914 0.735983 0.756831 0.766082 0.783801 0.788040 0.804626 0.831144 0.831822 0.840291 0.866170 0.878296 0.885831 0.899015 0.918485 0.923564 0.931697 0.959089 0.965757 0.972878 0.976722 0.984906 0.997135 1.002212 1.026646 1.035975 1.047983 1.063221 1.082934 1.101629 1.112402 1.132960 1.139939 1.153541 1.162296 1.175302 1.182121 1.202316 1.212131 1.226092 1.241400 1.259406 1.295281 1.353275 1.406746 1.421342 1.448551 1.468123 1.498760 1.527126 1.542781 5.883258 5.913892 5.918148 8.820058 22.274625 22.351759 22.477611 22.509728 22.536932 22.541571 22.572045 22.587874 22.589795 22.628844 22.637690 22.670318 22.682084 22.689768 22.718426 22.775945 22.782618 31.465872 31.479442 31.548937 31.608064 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74383 1.22403 0.97451 1.01044 1.08620 0.92788 1.79570 1.79252 1.79942 0.22795 0.22821 0.22813 0.83256 0.79196 0.87485 0.83555 0.77754 0.92506 1.15917 0.83110 0.81263 0.72956 0.97929 0.96261 1.13219 0.13659 0.09070 0.35951 1.15933 0.83109 0.83117 0.74499 0.92942 0.96954 1.15242 0.12416 0.16830 0.38745 1.15907 0.83120 0.81416 0.75934 0.96024 1.04426 1.12611 0.10998 0.29382 0.40576 1.15963 0.83041 0.86865 0.76600 0.96618 1.02920 0.95830 -0.00909 0.20414 0.29697 1.17432 0.81415 0.73468 0.63979 0.78872 0.97332 0.87372 0.03616 0.20363 0.13614 1.17432 0.81419 0.73383 0.63185 0.93037 0.77756 0.92782 0.12802 0.07844 0.17797 1.17432 0.81425 0.73223 0.62642 0.91120 0.80121 0.92056 0.15455 0.07880 0.19536 1.17433 0.81423 0.73122 0.63665 0.81024 0.94186 0.87902 0.05948 0.20393 0.16190 1.17447 0.81398 0.77653 0.26342 0.80755 0.92146 0.78905 -0.03469 -0.00621 0.17167 1.17422 0.81395 0.73811 0.45014 0.90164 0.86787 0.87291 -0.05785 -0.06915 0.16257 1.17446 0.81387 0.76740 0.42555 0.87279 0.90754 0.76656 0.06928 0.04848 0.19439 1.17435 0.81396 0.75775 0.33755 0.79880 0.93041 0.84889 -0.01776 -0.13944 0.13301 1.17439 0.81392 0.76593 0.37612 0.91222 0.87877 0.78725 -0.01241 0.09141 0.17163 1.17440 0.81397 0.75237 0.54551 0.86807 0.93217 0.80531 0.15005 0.07364 0.21510 1.17441 0.81400 0.75494 0.55162 0.90688 0.88660 0.81054 0.06419 0.14534 0.22449 1.17433 0.81403 0.74734 0.54553 0.89658 0.92656 0.81125 0.04883 0.21195 0.21912 1.17435 0.81421 0.74656 0.53350 0.89111 0.90560 0.82556 0.19156 0.01488 0.20158 1.17440 0.81402 0.75568 0.55303 0.89618 0.92667 0.78445 0.05820 0.17052 0.20625 1.17444 0.81414 0.75693 0.53577 0.88477 0.91860 0.79119 0.03634 0.14164 0.16815 1.17447 0.81402 0.74631 0.64742 0.86521 0.84074 0.83434 -0.01551 -0.01600 0.20751 1.17438 0.81411 0.75283 0.52415 0.93749 0.88398 0.79679 0.17307 -0.03462 0.20576 0.51159 0.24947 0.51078 0.21713 0.51262 0.25273 0.51115 0.26684 0.51142 0.29281 0.51411 0.26127 0.51411 0.26206 0.51037 0.29094 0.50455 0.21595 0.49523 0.18557 0.51652 0.24532 0.51217 0.22950 0.51160 0.23354 0.51621 0.25821 0.51131 0.22527 0.51609 0.26016 0.51179 0.23442 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 33 34 35 36 37 38 39 Cl N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.076335 -0.193348 -0.297891 -0.503920 -0.070399 -0.374618 -0.374359 -0.408898 -0.412858 0.322774 0.145592 -0.040312 0.362470 0.040754 -0.330580 -0.333020 -0.395521 -0.298918 -0.339410 -0.221955 -0.098512 -0.227940 0.238934 0.272098 0.234647 0.222006 0.195770 0.224628 0.223831 0.198692 0.279500 0.319201 0.238159 0.258329 0.254860 0.225580 0.263418 0.223756 0.253793 0.00000 -2.58503303e+00 1.47933573e+00 -1.14067206e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5705 3.7601 -0.0290 7.5704 -128.8856 -130.0865 -140.5952 -9.5855 5.9651 0.2396 4.3035 3.1026 -7.4061 -9.5855 5.9651 0.2396 -185.0615 -53.8799 54.0673 -61.2522 -45.7748 7.3523 -41.0803 -10.8277 12.9447 27.6921 -6901.0502 -3342.6986 -644.5976 -552.5318 555.2414 -170.4950 235.7478 447.5106 343.0715 -1804.0111 -1376.5826 -715.5956 107.5611 227.0925 -77.1811 0 -1335.7691311 4.996E-9 7.786E-5 3.1995699,2.3066847,-5.5062546,-7.1265986,4.4349088,0.1781083 C01 [X(C17H17Cl1N4)] -2.585033 1.4793357 -0.0114067 @ 0.000074386 0.000095890 -0.000055401 0.000246345 -0.000138404 0.000085451 -0.000074483 -0.000083489 -0.000138954 -0.000029462 -0.000100203 -0.000010864 -0.000018450 -0.000043718 -0.000158551 -0.000002320 0.000063418 -0.000122541 0.000009975 0.000105777 -0.000014823 0.000056247 0.000137954 0.000053075 -0.000028816 0.000001337 0.000133041 -0.000226399 0.000075215 0.000055655 0.000115963 0.000043707 -0.000054717 -0.000118612 0.000103291 0.000365821 0.000013147 0.000027349 0.000021160 0.000086278 -0.000013807 -0.000028227 0.000005369 -0.000098013 -0.000015446 0.000003270 -0.000055107 -0.000155171 0.000010584 0.000051539 -0.000014811 -0.000014542 0.000109909 -0.000028194 -0.000098662 -0.000013008 0.000042333 0.000073533 -0.000104239 0.000033068 -0.000126538 -0.000193004 0.000101677 0.000103111 0.000114090 -0.000068175 -0.000020990 0.000018298 0.000032895 -0.000025340 -0.000015363 0.000013010 0.000021173 -0.000010672 -0.000002511 -0.000004600 -0.000036146 0.000016060 0.000001067 -0.000023331 -0.000024994 -0.000009072 -0.000058904 0.000016956 0.000033860 -0.000008867 -0.000036960 0.000001880 -0.000038086 -0.000063172 0.000039293 0.000032122 0.000068853 -0.000032874 0.000046163 -0.000069190 -0.000027121 -0.000008174 -0.000003090 0.000010579 0.000037449 0.000013659 0.000006828 -0.000001809 -0.000017554 -0.000016369 0.000000533 0.000000625 0.000006915 -0.000000825 -0.000001996 -0.000035927 0.000007240 0.000018785 -0.000009227 -0.000026111 0.000013221 295.6616999999998 AuxInfo=1/0/N:18,20,15,16,22,19,8,9,6,7,17,21,11,12,14,13,10,1,3,5,4,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:39ClNNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2s4;s10;s5s11;s4;s5s13;s11;s12;s13;s15;s14;s16s18;s1s17;s19s21;s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000002820 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H17ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.6616999999998 0 1 AuxInfo=1/0/N:18,20,15,16,22,19,8,9,6,7,17,21,11,12,14,13,10,1,3,5,4,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:39ClNNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2s4;s10;s5s11;s4;s5s13;s11;s12;s13;s15;s14;s16s18;s1s17;s19s21;s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25381.inp" -scrdir="/scratch/" chk=000002820-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000002820 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 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 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 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000449 0.000110 0.053305 0.016510 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.078726e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1832.2637268947 262 608 262 82 82 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 39 39 39 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 0 0 0 0 0 0 0 295.6616999999998 AuxInfo=1/0/N:18,20,15,16,22,19,8,9,6,7,17,21,11,12,14,13,10,1,3,5,4,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:39ClNNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2s4;s10;s5s11;s4;s5s13;s11;s12;s13;s15;s14;s16s18;s1s17;s19s21;s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.268559 0.000000 9.417552 2.852958 0.000000 5.224702 2.338431 5.041305 0.000000 6.079103 4.530229 7.358345 3.023463 0.000000 8.709105 1.489260 2.452503 3.615305 5.309480 0.000000 6.993096 1.485954 2.464103 2.829528 5.593736 2.480426 0.000000 9.650802 2.494104 1.478531 4.829140 6.625824 1.539584 2.922941 0.000000 8.145983 2.474570 1.475663 4.268941 6.843173 2.896238 1.545623 2.453799 0.000000 6.429041 1.398338 4.236944 1.382653 3.161301 2.538128 2.523647 3.726267 3.701974 0.000000 7.078957 2.468875 5.067561 2.473292 2.566866 3.096561 3.800583 4.200580 4.722621 1.424988 0.000000 6.985563 3.786797 6.482658 3.017290 1.346364 4.346284 5.064800 5.580038 6.138248 2.544055 1.487253 0.000000 4.110724 3.696233 6.391177 1.447114 2.538828 4.987863 4.112825 6.169918 5.484303 2.532987 3.091550 3.091465 0.000000 4.678477 4.529568 7.354710 2.499538 1.405522 5.618417 5.264750 6.885519 6.593114 3.170126 3.103722 2.434601 1.429255 0.000000 8.288778 2.898942 4.835002 3.754628 3.791860 3.052538 4.251437 3.726603 4.730167 2.476089 1.447941 2.524387 4.448254 4.451189 0.000000 8.321766 4.803898 7.251623 4.426905 2.370235 4.996037 6.206463 6.128890 7.128209 3.763370 2.482088 1.458384 4.531418 3.697122 2.828744 0.000000 2.794793 4.571257 6.982199 2.440324 3.808263 5.977262 4.560251 7.023095 5.868735 3.652570 4.386213 4.469413 1.410541 2.480575 5.654632 5.897383 0.000000 9.325387 4.198712 5.921332 4.940934 4.216177 4.060157 5.595067 4.642937 6.001534 3.734313 2.477858 2.905244 5.481217 5.173215 1.388081 2.462371 6.755214 0.000000 4.113591 5.899715 8.690126 3.768622 2.404667 7.036828 6.510207 8.276979 7.829395 4.559367 4.447623 3.622465 2.430587 1.426982 5.713212 4.659577 2.812133 6.318153 0.000000 9.351614 4.978911 7.033200 5.196815 3.643650 4.898392 6.432389 5.759977 7.083840 4.222999 2.847348 2.491629 5.510717 4.862370 2.438102 1.387336 6.860573 1.443762 5.872894 0.000000 1.827511 5.925111 8.374845 3.733093 4.251883 7.312537 5.962451 8.379309 7.235599 4.896303 5.396978 5.181875 2.432833 2.851085 6.665604 6.505621 1.409368 7.632137 2.421735 7.570393 0.000000 2.807325 6.503808 9.155447 4.268484 3.725383 7.787918 6.823612 8.951356 8.126420 5.282661 5.443289 4.861343 2.828203 2.488364 6.711382 6.002543 2.453689 7.463272 1.410501 7.163198 1.406445 0.000000 8.946186 2.115608 2.704447 3.895127 5.726233 1.110511 2.740147 2.161836 3.295182 3.114018 3.842643 4.905770 5.318366 5.997914 4.023314 5.568499 6.252740 4.951798 7.404176 5.607972 7.601007 8.118753 0.000000 9.049870 2.125052 3.418653 3.864489 4.882165 1.099001 3.421845 2.190793 3.886249 2.642114 2.676639 3.771056 5.102345 5.454593 2.437762 4.156955 6.265117 3.187484 6.874582 3.938222 7.512103 7.793148 1.799007 0.000000 6.007832 2.122328 3.418113 2.532334 5.409109 3.423066 1.102953 3.902003 2.179738 2.624596 3.928188 5.080750 3.545902 4.829796 4.555055 6.360127 3.729374 5.939940 5.937503 6.715296 5.099930 6.071825 3.749107 4.233886 0.000000 7.227590 2.148700 2.730340 3.178391 6.022973 2.788703 1.111353 3.346643 2.169276 3.131161 4.474014 5.598167 4.497063 5.676666 5.047263 6.735497 4.876506 6.334878 6.904979 7.054236 6.274795 7.178419 2.583647 3.784467 1.806917 0.000000 9.708663 2.803987 2.173658 5.040862 6.568017 2.173786 3.372418 1.117649 2.773835 3.815581 4.020226 5.440001 6.246266 6.868518 3.240118 5.900995 7.116886 4.087930 8.219555 5.368245 8.412771 8.919807 3.081608 2.481432 4.158400 4.063620 0.000000 10.670210 3.438549 2.116484 5.727984 7.336444 2.168078 3.902539 1.104550 3.401257 4.611210 4.955496 6.234415 7.092741 7.726263 4.372265 6.597162 8.007022 5.047767 9.139583 6.111636 9.362466 9.885330 2.452551 2.544741 4.934408 4.131227 1.799457 0.000000 8.244241 3.424324 2.115519 4.916964 7.681158 3.888229 2.171421 3.403223 1.105007 4.586833 5.712146 7.086392 6.058500 7.284596 5.806234 8.148231 6.218136 7.094753 8.443868 8.162496 7.556748 8.582725 4.094921 4.925592 2.530004 2.452869 3.778849 4.219945 0.000000 8.081735 2.758000 2.172920 4.439857 6.771939 3.319953 2.169208 2.762263 1.117707 3.760226 4.567996 6.018577 5.492577 6.525437 4.396717 6.969862 5.869937 5.646799 7.708286 6.828396 7.165325 8.005303 3.996594 4.121585 2.448267 3.079981 2.613617 3.775925 1.800843 0.000000 10.238977 3.847241 1.026472 6.031311 8.328142 3.374107 3.382210 2.108326 2.104787 5.213094 5.973034 7.412168 7.353067 8.327219 5.590528 8.119111 7.888390 6.596028 9.648897 7.789532 9.270921 10.085269 3.606014 4.249274 4.240679 3.621518 2.577092 2.410388 2.400100 2.586080 0.000000 5.298520 2.493839 4.871818 1.022913 3.855819 3.684271 2.572811 4.882096 4.111649 2.060023 3.332628 3.904871 2.105995 3.270564 4.532355 5.263592 2.685058 5.744309 4.422432 6.026187 4.022043 4.743559 3.700084 4.136253 2.329626 2.578272 5.291560 5.737577 4.600738 4.513209 5.861449 0.000000 8.505777 2.650144 4.055758 4.020762 4.687061 2.768536 3.797464 3.023117 3.955038 2.697164 2.188277 3.503027 4.859551 5.129837 1.097365 3.925689 5.909797 2.160667 6.396584 3.442791 7.014708 7.245326 3.859348 2.445360 4.159910 4.698109 2.337418 3.763394 5.031178 3.498491 4.714924 4.688949 0.000000 8.561504 5.745277 8.259024 5.087047 2.530030 5.946222 7.116120 7.147912 8.126954 4.635299 3.460687 2.171753 4.990625 3.922850 3.923126 1.094698 6.314163 3.465025 4.637934 2.171564 6.741306 6.040820 6.411610 5.103072 7.226031 7.568850 6.970461 7.576394 9.123691 8.006559 9.147499 5.884809 5.019795 0.000000 2.920242 4.448927 6.531544 2.651600 4.710717 5.888398 4.086332 6.796531 5.321344 3.840612 4.832354 5.191837 2.179211 3.470211 6.005550 6.647402 1.095235 7.226326 3.907328 7.503986 2.179266 3.444358 6.104638 6.360259 3.147231 4.331321 6.958936 7.803145 5.503247 5.393593 7.385821 2.583100 6.079156 7.164204 0.000000 10.250703 4.869578 6.136955 5.894792 5.292907 4.549304 6.191865 4.806597 6.350892 4.622905 3.473684 3.994387 6.483255 6.224308 2.164419 3.446367 7.710268 1.094737 7.340389 2.208462 8.600258 8.457253 5.482641 3.699184 6.597994 6.970668 4.095551 5.080745 7.442094 5.910684 6.670281 6.667151 2.503737 4.363391 8.123959 0.000000 4.988178 6.653934 9.482695 4.641735 2.556813 7.671473 7.406990 8.940761 8.707787 5.271006 4.908374 3.816163 3.411427 2.154238 6.081203 4.549198 3.905660 6.461523 1.093867 5.800153 3.421742 2.181362 8.053655 7.370944 6.907049 7.811220 8.840137 9.746055 9.385469 8.559009 10.444672 5.335790 6.880091 4.293263 5.000795 7.467172 0.000000 10.321004 6.012984 7.914636 6.272327 4.501028 5.794828 7.477068 6.571549 8.066287 5.308629 3.942903 3.478825 6.542333 5.788189 3.426615 2.152117 7.891341 2.201037 6.688581 1.096612 8.530441 8.019497 6.465779 4.772373 7.796274 8.079331 6.149652 6.797238 9.157151 7.797757 8.619382 7.087682 4.345530 2.503839 8.570547 2.536272 6.475608 0.000000 2.946253 7.594942 10.235690 5.360842 4.587523 8.876166 7.895003 10.036237 9.180659 6.365988 6.459299 5.778369 3.921832 3.476671 7.692647 6.807792 3.444913 8.366732 2.182875 7.985324 2.177749 1.093736 9.204833 8.857625 7.111684 8.240366 9.980749 10.971771 9.606711 9.032038 11.157183 5.808950 8.249131 6.728837 4.347586 9.345507 2.527647 8.774580 0.000000 C17H17ClN4 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 0 0 0 0 0 0 0 295.6616999999998 AuxInfo=1/0/N:18,20,15,16,22,19,8,9,6,7,17,21,11,12,14,13,10,1,3,5,4,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:39ClNNNN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;s3s6;s3s7;s2s4;s10;s5s11;s4;s5s13;s11;s12;s13;s15;s14;s16s18;s1s17;s19s21;s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3604601 0.1696945 0.1202380 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= 14535 NPrTT= 73665 LenC2= 12637 LenP2D= 40284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.15D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 250 251 251 251 251 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1335.42175695118 -1335.50017903350 -0.078422082319 -1335.36471699898 0.135462034518 -1335.30635926670 0.058357732278 -1335.30622472266 0.000134544046 -1334.39130993624 0.914914786416 -1334.98401275037 -0.592702814133 -1335.62089097703 -0.636878226658 -1335.70213935147 -0.081248374440 -1335.76151733861 -0.059377987142 -1335.76735088112 -0.005833542511 -1335.76879340400 -0.001442522879 -1335.76907050682 -0.000277102813 -1335.76911881542 -0.000048308603 -1335.76912357130 -0.000004755876 -1335.76912455065 -0.000000979355 -1335.76912457421 -0.000000023558 -1335.76912457912 -0.000000004914 -1335.76912457931 -0.000000000187 -1335.76912457939 -0.000000000084 -1335.76912457943 -0.000000000031 -1335.76912458 21 1.330093504338e+03 -6.793495635307e+03 2.295369279495e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846083. IVT= 228660 IEndB= 228660 NGot= 2818572288 MDV= 2224821798 LenX= 2224821798 LenY= 2224752713 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629032. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 1.40D+03 2.34D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 3.03D+02 2.49D+00. 117 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.25D+00 1.27D-01. 117 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.14D-03 3.04D-03. 86 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.79D-07 3.96D-05. 13 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 2.63D-11 3.56D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 3.87D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 570 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.246 -25.175 284.375 -9.580 1.180 120.828 722.663 -36.533 625.151 -41.297 0.607 220.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3308.500S 2017-04-13T01:52:16.000+02:00 -100.69519 -14.05255 -14.04883 -14.00431 -13.96104 -10.00858 -9.95787 -9.95665 -9.95247 -9.94871 -9.94703 -9.94304 -9.93872 -9.93540 -9.91807 -9.91056 -9.90867 -9.90428 -9.90014 -9.89968 -9.89279 -9.88768 -9.17421 -6.99989 -6.98621 -6.98602 -0.92542 -0.87268 -0.83804 -0.82331 -0.79723 -0.76367 -0.73903 -0.72291 -0.70860 -0.67930 -0.67262 -0.65481 -0.62978 -0.60676 -0.59811 -0.56773 -0.54842 -0.53691 -0.53336 -0.51496 -0.50819 -0.47730 -0.46602 -0.45805 -0.44189 -0.43546 -0.43125 -0.42805 -0.42379 -0.40743 -0.39798 -0.39252 -0.38604 -0.38152 -0.37753 -0.36614 -0.36020 -0.34087 -0.33880 -0.33676 -0.33193 -0.33056 -0.32705 -0.30904 -0.30751 -0.29763 -0.29494 -0.26282 -0.25881 -0.24607 -0.22014 -0.21583 -0.21320 -0.19245 -0.17820 -0.14468 -0.09371 -0.04315 -0.03226 -0.00883 0.00130 0.00965 0.03237 0.04048 0.06122 0.07627 0.08501 0.09182 0.09782 0.10173 0.11011 0.11552 0.11808 0.12588 0.13044 0.13633 0.14336 0.14706 0.15112 0.15423 0.15901 0.16344 0.16529 0.16720 0.17668 0.18100 0.18402 0.19824 0.20250 0.20673 0.21479 0.22249 0.22500 0.23701 0.23898 0.25335 0.26435 0.26773 0.27008 0.28310 0.28536 0.29250 0.29657 0.29976 0.30512 0.30688 0.31764 0.32444 0.32826 0.33913 0.34160 0.34263 0.34980 0.35359 0.36321 0.36397 0.36953 0.37465 0.37671 0.38182 0.38559 0.38610 0.39951 0.40749 0.40852 0.41006 0.41440 0.42420 0.42615 0.43120 0.43882 0.44281 0.45613 0.46061 0.46673 0.47209 0.48640 0.49398 0.50972 0.51613 0.52755 0.53098 0.53808 0.55349 0.56427 0.58333 0.58681 0.60732 0.61368 0.61602 0.62655 0.63075 0.63166 0.64791 0.65893 0.67448 0.68506 0.69352 0.70317 0.71396 0.73600 0.75678 0.76605 0.78376 0.78807 0.80461 0.83116 0.83189 0.84030 0.86613 0.87832 0.88585 0.89903 0.91848 0.92356 0.93170 0.95907 0.96577 0.97288 0.97672 0.98493 0.99714 1.00222 1.02662 1.03601 1.04794 1.06324 1.08292 1.10160 1.11240 1.13296 1.13992 1.15354 1.16233 1.17529 1.18211 1.20231 1.21211 1.22607 1.24141 1.25943 1.29529 1.35324 1.40674 1.42135 1.44853 1.46814 1.49875 1.52713 1.54288 5.88323 5.91387 5.91814 8.82003 22.27462 22.35176 22.47761 22.50973 22.53693 22.54157 22.57204 22.58787 22.58979 22.62884 22.63769 22.67032 22.68208 22.68976 22.71842 22.77594 22.78262 31.46587 31.47944 31.54894 31.60807 217.72285 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 33 34 35 36 37 38 39 Cl N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.076344 -0.193731 -0.297833 -0.503712 -0.070414 -0.374632 -0.374325 -0.409009 -0.412899 0.323252 0.145525 -0.040525 0.362203 0.040825 -0.330410 -0.332946 -0.395291 -0.298955 -0.339548 -0.221910 -0.098604 -0.227868 0.238987 0.272023 0.234603 0.222049 0.195813 0.224642 0.223815 0.198702 0.279501 0.319245 0.238134 0.258301 0.254789 0.225591 0.263449 0.223747 0.253760 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl N N N N C C C C C C C C C C C C C C C C C -0.076344 -0.193731 -0.018332 -0.184467 -0.070414 0.136377 0.082328 0.011447 0.009618 0.323252 0.145525 -0.040525 0.362203 0.040825 -0.092275 -0.074645 -0.140502 -0.073365 -0.076099 0.001837 -0.098604 0.025892 0.00000 -2.40430215e+00 -1.75786261e+00 2.62347057e-02 3.62245574e+02 -2.51748062e+01 2.84374733e+02 -9.57967555e+00 1.18012623e+00 1.20827975e+02 -3.1015 -0.0016 -0.0012 -0.0011 6.2449 7.5088 37.7395 41.6691 64.2392 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.6708 41.5607 64.2218 73.5834 91.7455 123.0979 145.4621 186.7475 211.6899 223.0336 243.6682 254.1848 279.9232 297.9952 323.4494 343.9236 353.1061 375.0984 407.6637 437.8264 449.0768 453.6953 455.8434 490.4709 501.6813 526.8969 552.0063 559.6492 568.0157 604.2374 627.5017 649.7277 663.8563 671.6421 693.2246 714.9752 743.0062 753.6023 764.4857 822.8832 829.1358 840.1528 846.2639 849.7838 865.2545 886.7493 919.0230 930.7536 950.3511 951.4109 977.3599 1005.5542 1018.4395 1049.0026 1055.2499 1072.4500 1084.7113 1100.3462 1113.6792 1131.5223 1145.3380 1155.8463 1168.1219 1188.5427 1199.9664 1209.5298 1237.2069 1239.9669 1242.5032 1256.7659 1280.6591 1304.5724 1323.7935 1338.7568 1350.2757 1360.9844 1368.7624 1380.9254 1384.2768 1406.2575 1429.9334 1443.4113 1445.9051 1454.2355 1459.6400 1460.6624 1469.2410 1470.4967 1521.9110 1528.4870 1549.7289 1573.8258 1586.5731 1612.8230 2878.5887 2883.6609 2949.9306 2962.3730 3046.5166 3052.5596 3076.0094 3110.2674 3113.1662 3125.8336 3143.2482 3154.1409 3156.5452 3166.1771 3176.6540 3477.0433 3510.3860 6.4156 4.8418 4.6715 3.7975 3.9984 5.8847 6.0282 4.5845 5.7962 4.6682 3.6647 4.0039 3.5242 6.2296 3.0091 3.9531 5.0630 4.8122 2.3777 4.8792 3.3650 2.9900 3.2819 2.0866 1.5021 3.2194 3.2025 4.1444 3.5753 4.8904 5.6996 5.9292 2.9921 2.3272 4.8115 4.0840 4.4790 1.3372 5.2631 1.5831 3.1405 2.0257 1.5525 1.8108 2.2871 3.2189 3.6501 2.5900 1.3510 1.3435 1.3179 2.4234 2.4919 1.7142 1.9054 1.9798 2.4466 2.2261 1.8177 2.5871 2.1086 1.1406 3.3605 2.2436 1.1865 1.6727 1.4388 1.4991 1.5686 1.9228 1.3928 2.7547 1.2416 1.2412 6.4265 1.4369 1.9447 2.1287 1.5564 2.5945 4.6075 2.4764 1.3351 1.0917 1.1290 1.1502 2.5759 1.1075 3.7299 4.3634 9.0282 6.5430 6.0764 6.0848 1.0710 1.0693 1.0665 1.0695 1.0903 1.0909 1.0949 1.0898 1.0900 1.0879 1.0925 1.0942 1.0882 1.0992 1.0972 1.0757 1.0752 0.0054 0.0049 0.0114 0.0121 0.0198 0.0525 0.0752 0.0942 0.1530 0.1368 0.1282 0.1524 0.1627 0.3259 0.1855 0.2755 0.3719 0.3989 0.2328 0.5511 0.3998 0.3626 0.4018 0.2957 0.2227 0.5266 0.5749 0.7648 0.6797 1.0520 1.3223 1.4747 0.7769 0.6185 1.3623 1.2300 1.4569 0.4474 1.8123 0.6316 1.2721 0.8425 0.6551 0.7704 1.0088 1.4913 1.8164 1.3220 0.7189 0.7165 0.7417 1.4438 1.5228 1.1114 1.2501 1.3416 1.6960 1.5880 1.3283 1.9516 1.6297 0.8978 2.7016 1.8673 1.0066 1.4418 1.2976 1.3580 1.4268 1.7894 1.3458 2.7623 1.2820 1.3107 6.9035 1.5682 2.1466 2.3917 1.7571 3.0230 5.5506 3.0398 1.6445 1.3603 1.4172 1.4458 3.2762 1.4109 5.0901 6.0061 12.7751 9.5486 9.0120 9.3254 5.2289 5.2391 5.4681 5.5300 5.9622 5.9894 6.1037 6.2113 6.2242 6.2629 6.3594 6.4135 6.3885 6.4921 6.5231 7.6626 7.8062 0.0701 0.5905 0.1420 0.0226 2.6466 1.6528 0.0382 4.3511 2.0119 0.9880 5.9040 10.2386 0.8521 6.9621 0.6476 4.4878 6.9180 5.5312 9.4557 13.5126 20.6109 5.1249 0.7617 42.6631 110.4159 9.0373 15.1248 19.0055 20.9099 31.1362 3.2300 20.5159 58.5574 24.8792 17.7844 0.0910 7.7283 99.1700 8.8144 40.6547 27.9011 9.0233 5.8417 14.1814 17.1700 26.6301 10.6928 7.8602 7.7553 1.0203 1.9583 18.1698 59.0548 4.7468 20.3555 14.7342 20.2746 16.3010 2.0898 10.3242 25.8742 10.5577 14.0260 53.5714 11.3518 1.1434 15.3542 60.1544 81.0180 28.8461 47.2175 19.3305 36.6103 3.8030 8.9439 58.2141 17.3605 23.4927 4.5322 4.3991 215.1012 76.9929 5.9858 36.8444 23.3643 45.0880 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