Gaussian 09 GINC-KIMIK2063 CBGUSER 000259399 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:18,19,8,10,9,11,14,16,15,17,5,6,12,13,7,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35OON2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s5s6;s5;s6;s5;s6;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2735.inp" -scrdir="/scratch/" chk=000259399.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 000259399 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 16 16 14 14 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 15.9949146 15.9949146 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 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 0 2 2 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 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 12 18 13 19 4 7 34 35 7 8 10 7 9 11 14 20 15 21 16 22 17 23 14 16 15 17 24 25 26 27 28 29 30 31 32 33 1.3775 1.4476 1.3759 1.4483 1.3761 1.3086 1.0223 1.0224 1.4825 1.4025 1.4109 1.486 1.4001 1.4091 1.3977 1.0917 1.3984 1.093 1.3886 1.0924 1.3879 1.0917 1.4 1.4108 1.4 1.4125 1.0839 1.0843 1.0873 1.0876 1.0936 1.0937 1.0978 1.0937 1.0981 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 4 3 3 34 7 7 8 7 7 9 3 3 5 5 5 14 6 6 15 5 5 16 6 6 17 1 1 14 2 2 15 8 8 12 9 9 13 10 10 12 11 11 13 1 1 1 28 28 29 2 2 2 31 31 32 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 7 34 35 35 8 10 10 9 11 11 5 6 6 14 20 20 15 21 21 16 22 22 17 23 23 14 16 16 15 17 17 12 24 24 13 25 25 12 26 26 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 117.8906 117.9646 121.7264 109.2402 117.7812 110.612 119.877 120.577 119.5443 120.3693 119.6988 119.9316 117.2824 125.8181 116.8968 120.8795 119.8501 119.2703 120.6889 119.7001 119.6111 120.5996 119.5579 119.8413 120.4473 119.4845 120.0679 125.5907 112.6212 121.7879 125.614 112.5408 121.8451 118.4642 119.8507 121.6848 118.4245 119.8623 121.7131 118.7216 121.7444 119.5331 118.66 121.8685 119.471 110.3407 110.3362 101.7819 111.9596 111.0069 110.9758 110.3473 101.7381 110.3436 110.9797 111.9917 110.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 12 12 12 19 19 13 13 13 7 7 4 4 3 8 8 10 10 7 7 10 10 7 7 8 8 9 9 11 11 7 7 11 11 7 7 9 9 5 5 20 20 6 6 21 21 5 5 22 22 6 6 23 23 1 1 16 16 1 1 14 14 2 2 17 17 2 2 15 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 12 12 18 18 18 13 13 19 19 19 4 4 7 7 34 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 14 16 28 29 30 15 17 31 32 33 34 35 5 6 35 3 6 3 6 14 20 14 20 16 22 16 22 3 5 3 5 15 21 15 21 17 23 17 23 12 24 12 24 13 25 13 25 12 26 12 26 13 27 13 27 8 24 8 24 10 26 10 26 9 25 9 25 11 27 11 27 -0.7664 179.3806 62.3894 -61.8557 -179.7143 -0.495 179.5596 -61.947 -179.7917 62.3488 -160.1011 -32.8496 -174.661 5.9587 131.2012 145.805 -34.7584 -33.7161 145.7204 179.9379 -0.1329 -0.536 179.3932 -179.8245 0.5625 0.6528 -178.9602 -61.5443 119.0733 118.6765 -60.7059 179.8033 -0.2456 -0.418 179.5331 -179.5794 0.5738 0.6404 -179.2064 0.1542 179.9561 -179.7755 0.0265 0.0314 179.8918 -179.9198 -0.0593 -0.3826 179.9548 179.2292 -0.4333 -0.465 179.7989 179.3809 -0.3552 -179.7197 0.4822 0.1207 -179.6775 179.8533 -0.4765 -0.0061 179.6641 -179.7977 0.3445 0.1428 -179.7149 -179.9783 -0.2356 0.074 179.8167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9229 LenP2D= 29846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.78D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00492 0.01053 0.01062 0.01320 0.01578 0.01717 0.01874 0.01990 0.01991 0.02009 0.02009 0.02014 0.02047 0.02056 0.02066 0.02088 0.02095 0.02099 0.02102 0.02104 0.02110 0.02147 0.02153 0.02167 0.02276 0.02793 0.04882 0.09917 0.09984 0.10586 0.10600 0.15332 0.15838 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16011 0.16021 0.16035 0.16056 0.16267 0.16758 0.22013 0.22074 0.22884 0.22993 0.23387 0.23992 0.24661 0.24923 0.25000 0.25144 0.25589 0.25957 0.26241 0.29909 0.33298 0.33896 0.33923 0.34211 0.34387 0.34393 0.34400 0.34480 0.34530 0.34570 0.34618 0.34917 0.35096 0.35125 0.35489 0.35547 0.38466 0.38529 0.39695 0.40906 0.41285 0.41558 0.41623 0.43209 0.44097 0.44398 0.44879 0.45060 0.45278 0.45512 0.46443 0.47091 0.47814 0.49707 0.50974 0.52161 0.66136 RFO step: Lambda=-6.40427946D-08. 1 2 3 0.00174322 0.00000129 0.00000000 0.00000075 0.00000007 0.00000007 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 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 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 2.65720 2.76500 2.65072 2.76869 2.59022 2.51939 1.91679 1.93796 2.80638 2.68279 2.70019 2.84074 2.68151 2.69232 2.67127 2.06960 2.67249 2.07154 2.64793 2.06696 2.65587 2.07028 2.67378 2.68364 2.67796 2.68093 2.06804 2.06774 2.06848 2.06795 2.09364 2.09360 2.07888 2.09283 2.07821 2.09299 2.04732 2.05246 2.09987 2.00903 2.14395 2.10385 2.11989 2.10969 2.05356 2.11559 2.11084 2.05664 2.03863 2.14552 2.09898 2.12305 2.08657 2.07349 2.12317 2.08125 2.07847 2.11710 2.06461 2.10146 2.11717 2.07969 2.08633 2.17919 2.01384 2.09015 2.17751 2.01262 2.09305 2.08627 2.08161 2.11529 2.08313 2.08446 2.11555 2.09623 2.11840 2.06854 2.09320 2.11977 2.07021 1.94435 1.94365 1.83654 1.90971 1.91412 1.91420 1.94297 1.83452 1.94357 1.91475 1.91245 1.91415 -0.00536 3.13824 1.06669 -1.07069 3.13973 -0.01133 3.12882 -1.06800 -3.13986 1.07187 -3.02088 -0.12325 3.11149 -0.01824 2.90372 2.91060 -0.24252 -0.22006 2.91001 -3.13059 -0.00267 0.00041 3.12833 3.12792 -0.00873 -0.00314 -3.13979 -1.04216 2.11169 2.08286 -1.04648 3.12819 -0.03960 0.00267 3.11806 -3.12465 0.01648 0.00092 -3.14114 0.00163 3.13738 -3.12639 0.00935 -0.00427 3.12759 -3.11970 0.01216 0.00381 3.13984 3.14036 -0.00680 -0.00285 3.14031 3.13922 -0.00081 -3.14050 0.00705 -0.00100 -3.13663 3.13801 0.00182 -0.00168 -3.13787 -3.14083 0.01067 0.00226 -3.12942 -3.13900 0.00107 0.00123 3.14130 -0.00002 -0.00002 -0.00002 -0.00001 -0.00005 0.00008 0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00007 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00003 -0.00004 -0.00002 0.00005 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 0.00005 -0.00003 0.00004 0.00009 -0.00001 -0.00006 -0.00005 -0.00001 0.00004 -0.00012 -0.00001 0.00000 -0.00005 0.00000 -0.00004 -0.00001 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00005 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00007 0.00005 -0.00002 -0.00021 -0.00016 0.00013 0.00008 -0.00002 -0.00007 -0.00003 0.00005 -0.00003 -0.00008 -0.00004 0.00012 0.00004 0.00001 -0.00005 0.00001 0.00000 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0.00005 -0.00006 0.00003 0.00001 0.00007 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00009 0.00006 -0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00014 -0.00010 0.00004 0.00009 0.00000 -0.00015 -0.00001 0.00005 -0.00003 -0.00010 0.00014 -0.00004 0.00003 -0.00017 0.00013 0.00004 0.00004 -0.00008 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00007 0.00005 0.00002 -0.00008 0.00005 0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00004 -0.00001 0.00000 -0.00003 0.00003 -0.00003 -0.00002 0.00005 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00004 0.00002 0.00003 0.00002 0.00006 0.00005 -0.00005 -0.00005 -0.00004 0.00009 -0.00018 0.00039 0.00030 -0.00024 0.00087 0.00096 0.00075 0.00083 -0.00008 -0.00016 0.00004 -0.00004 0.00006 0.00010 -0.00006 -0.00002 -0.00107 -0.00116 -0.00110 -0.00120 -0.00006 0.00001 -0.00003 0.00004 0.00005 0.00000 0.00002 -0.00004 -0.00001 0.00001 0.00007 0.00009 0.00002 0.00005 -0.00005 -0.00002 0.00005 0.00012 0.00001 0.00008 0.00000 0.00003 0.00006 0.00009 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 -0.00008 -0.00002 -0.00009 -0.00001 -0.00004 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 -0.00006 0.00000 -0.00004 0.00002 0.00013 0.00002 0.00000 -0.00006 -0.00002 0.00008 -0.00018 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00006 -0.00001 0.00001 0.00000 -0.00010 0.00002 -0.00006 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00007 -0.00005 0.00002 -0.00012 -0.00016 -0.00002 0.00008 0.00003 -0.00010 -0.00013 0.00019 -0.00006 -0.00005 -0.00021 0.00026 0.00008 0.00005 -0.00013 0.00004 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00004 0.00002 -0.00005 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00009 0.00008 -0.00004 -0.00006 0.00009 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00012 0.00005 0.00004 0.00003 0.00009 0.00011 -0.00010 -0.00009 -0.00008 0.00081 -0.00058 0.00062 0.00035 -0.00137 0.00179 0.00205 0.00185 0.00211 -0.00007 -0.00027 -0.00013 -0.00032 0.00007 0.00001 0.00012 0.00006 -0.00131 -0.00159 -0.00144 -0.00172 -0.00010 -0.00005 0.00003 0.00008 0.00009 -0.00007 -0.00005 -0.00020 0.00004 0.00007 0.00023 0.00026 0.00000 0.00006 -0.00004 0.00002 -0.00002 0.00013 0.00004 0.00019 0.00002 0.00007 0.00018 0.00023 -0.00007 -0.00010 0.00007 0.00003 0.00005 -0.00009 -0.00007 -0.00022 -0.00001 -0.00007 -0.00003 -0.00008 0.00000 -0.00005 0.00002 -0.00003 2.65718 2.76494 2.65072 2.76866 2.59024 2.51953 1.91681 1.93796 2.80631 2.68277 2.70027 2.84056 2.68152 2.69233 2.67128 2.06960 2.67246 2.07154 2.64787 2.06695 2.65588 2.07028 2.67368 2.68366 2.67790 2.68090 2.06803 2.06773 2.06847 2.06792 2.09362 2.09358 2.07888 2.09281 2.07822 2.09296 2.04725 2.05241 2.09989 2.00891 2.14378 2.10382 2.11996 2.10972 2.05346 2.11546 2.11104 2.05658 2.03858 2.14531 2.09923 2.12313 2.08662 2.07335 2.12321 2.08122 2.07847 2.11713 2.06458 2.10146 2.11721 2.07970 2.08628 2.17920 2.01383 2.09015 2.17747 2.01262 2.09309 2.08625 2.08159 2.11533 2.08311 2.08447 2.11556 2.09625 2.11830 2.06862 2.09317 2.11971 2.07031 1.94435 1.94365 1.83654 1.90972 1.91411 1.91421 1.94297 1.83450 1.94357 1.91475 1.91247 1.91415 -0.00535 3.13812 1.06674 -1.07065 3.13977 -0.01123 3.12893 -1.06810 -3.13995 1.07179 -3.02008 -0.12382 3.11211 -0.01790 2.90235 2.91239 -0.24047 -0.21821 2.91212 -3.13066 -0.00294 0.00028 3.12801 3.12799 -0.00872 -0.00302 -3.13973 -1.04347 2.11010 2.08142 -1.04820 3.12810 -0.03965 0.00271 3.11814 -3.12456 0.01641 0.00087 -3.14134 0.00166 3.13744 -3.12617 0.00962 -0.00427 3.12765 -3.11974 0.01218 0.00379 3.13997 3.14039 -0.00661 -0.00283 3.14038 3.13939 -0.00059 -3.14057 0.00694 -0.00093 -3.13660 3.13807 0.00173 -0.00175 -3.13809 -3.14085 0.01060 0.00224 -3.12951 -3.13900 0.00103 0.00124 3.14127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000015 0.008315 0.001743 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.964394e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 18 19 19 19 12 18 13 19 4 7 34 35 7 8 10 7 9 11 14 20 15 21 16 22 17 23 14 16 15 17 24 25 26 27 28 29 30 31 32 33 1.4061 1.4632 1.4027 1.4651 1.3707 1.3332 1.0143 1.0255 1.4851 1.4197 1.4289 1.5033 1.419 1.4247 1.4136 1.0952 1.4142 1.0962 1.4012 1.0938 1.4054 1.0955 1.4149 1.4201 1.4171 1.4187 1.0944 1.0942 1.0946 1.0943 1.1079 1.1079 1.1001 1.1075 1.0997 1.1076 -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 = -0.0001|-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 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 12 13 4 3 3 34 7 7 8 7 7 9 3 3 5 5 5 14 6 6 15 5 5 16 6 6 17 1 1 14 2 2 15 8 8 12 9 9 13 10 10 12 11 11 13 1 1 1 28 28 29 2 2 2 31 31 32 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 7 34 35 35 8 10 10 9 11 11 5 6 6 14 20 20 15 21 21 16 22 22 17 23 23 14 16 16 15 17 17 12 24 24 13 25 25 12 26 26 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 117.3028 117.5971 120.3137 115.1089 122.839 120.5414 121.4607 120.8763 117.6602 121.2143 120.9424 117.8368 116.8049 122.9291 120.2625 121.6419 119.5515 118.8021 121.6484 119.2471 119.0878 121.3011 118.2937 120.4046 121.3048 119.1573 119.5379 124.8584 115.3847 119.7568 124.762 115.3148 119.9232 119.5344 119.2676 121.1971 119.3547 119.431 121.2119 120.1053 121.3753 118.5187 119.9317 121.4537 118.6146 111.4033 111.3632 105.2259 109.4182 109.6712 109.6757 111.3243 105.1104 111.3581 109.7068 109.5754 109.6725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 12 12 12 19 19 13 13 13 7 7 4 4 3 8 8 10 10 7 7 10 10 7 7 8 8 9 9 11 11 7 7 11 11 7 7 9 9 5 5 20 20 6 6 21 21 5 5 22 22 6 6 23 23 1 1 16 16 1 1 14 14 2 2 17 17 2 2 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 12 12 18 18 18 13 13 19 19 19 4 4 7 7 34 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 14 16 28 29 30 15 17 31 32 33 34 35 5 6 35 3 6 3 6 14 20 14 20 16 22 16 22 3 5 3 5 15 21 15 21 17 23 17 23 12 24 12 24 13 25 13 25 12 26 12 26 13 27 13 27 8 24 8 24 10 26 10 26 9 25 9 25 11 27 11 -0.3072 179.8078 61.1169 -61.3457 179.8934 -0.6491 179.2682 -61.192 -179.9009 61.4135 -173.0839 -7.0617 178.2752 -1.0453 166.3708 166.765 -13.8953 -12.6085 166.7312 -179.3696 -0.1529 0.0234 179.24 179.2166 -0.5 -0.1801 -179.8967 -59.7114 120.9908 119.3391 -59.9588 179.2322 -2.269 0.1531 178.652 -179.029 0.944 0.0526 -179.9743 0.0932 179.7584 -179.1292 0.536 -0.2446 179.198 -178.7457 0.6968 0.2184 179.8997 179.9291 -0.3895 -0.1632 179.9263 179.8638 -0.0466 -179.9375 0.4039 -0.0572 -179.7158 179.7949 0.1046 -0.0964 -179.7867 -179.9564 0.6112 0.1297 -179.3026 -179.8515 0.0615 0.0702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:18,19,8,10,9,11,14,16,15,17,5,6,12,13,7,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35OON2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s5s6;s5;s6;s5;s6;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.618604 0.000000 6.327071 6.498527 0.000000 7.696096 6.354009 1.376073 0.000000 4.156342 6.426954 2.385089 3.678378 0.000000 6.468545 4.149229 2.489282 2.904667 2.529648 0.000000 5.638333 5.634224 1.308588 2.345173 1.482489 1.485991 0.000000 3.707041 6.240038 3.592329 4.767348 1.402483 2.954441 2.497231 0.000000 7.460004 3.705869 3.181690 3.147869 3.600650 1.400095 2.504425 3.778679 0.000000 3.605261 7.675651 2.884134 4.248487 1.410937 3.760759 2.513283 2.430885 4.909060 0.000000 6.592198 3.603104 3.545754 3.979536 3.132426 1.409053 2.503666 3.395800 2.431958 4.192373 0.000000 1.377537 8.424886 5.008239 6.367204 2.784873 5.109749 4.267333 2.403913 6.110177 2.408586 5.320085 0.000000 8.515025 1.375895 5.141726 5.077908 5.110368 2.779496 4.265475 5.026986 2.403994 6.373577 2.408702 7.262810 0.000000 2.470331 7.333604 4.768546 6.032035 2.435679 4.319878 3.787501 1.397669 5.150409 2.815705 4.565552 1.400028 6.214254 0.000000 8.439007 2.469075 4.512134 4.320855 4.792696 2.431941 3.792383 4.762863 1.398407 6.125773 2.816951 7.131360 1.399964 6.055389 0.000000 2.320102 8.592753 4.245906 5.617632 2.431786 4.903670 3.789009 2.809488 6.029142 1.388600 5.182901 1.410769 7.349248 2.455858 7.179694 0.000000 7.668045 2.319112 4.767861 4.955773 4.438782 2.427682 3.781650 4.455518 2.811039 5.551969 1.387883 6.453060 1.412506 5.555623 2.458004 6.468941 0.000000 1.447628 9.887656 7.363906 8.700985 5.079269 7.159222 6.535734 4.268026 8.015940 4.824312 7.227410 2.420518 8.894387 2.873025 8.854808 3.662138 8.135700 0.000000 10.665239 1.448292 7.300852 6.993203 7.411249 5.074808 6.537647 7.169032 4.269414 8.728877 4.824382 9.459710 2.420639 8.286490 2.873751 9.673509 3.663020 10.865165 0.000000 4.611647 5.444723 3.891000 4.848856 2.164008 2.650145 2.705618 1.091703 3.152745 3.421351 3.136192 3.393992 4.285083 2.153452 3.964063 3.901179 3.946229 4.936598 6.266084 0.000000 7.651185 4.615147 3.070495 2.905720 3.811964 2.161286 2.713364 4.037721 1.092954 5.063619 3.421297 6.308549 3.397596 5.385896 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13228 0.85938 0.94366 0.89098 1.10887 1.05475 1.28720 0.30898 0.21252 0.45968 1.13229 0.85938 0.94380 0.89156 1.05306 1.22978 1.16790 0.22052 0.40676 0.35323 1.15983 0.83022 0.89450 0.74507 1.03195 0.98866 0.86812 0.12870 0.12652 0.26452 1.15934 0.83108 0.84852 0.76748 0.91494 0.96418 1.18660 0.14757 0.18687 0.52159 1.17431 0.81386 0.75155 0.43168 0.89655 0.91264 0.81514 -0.09528 -0.23466 0.14276 1.17428 0.81388 0.74661 0.44196 0.88838 0.83763 0.90885 -0.01455 0.14589 -0.19260 1.17427 0.81390 0.75492 0.39695 0.91571 0.86114 0.83117 0.08388 0.05527 0.24399 1.17435 0.81392 0.75025 0.56547 0.92395 0.91465 0.78816 0.13082 0.08822 0.23386 1.17436 0.81395 0.74922 0.56433 0.87778 0.81547 0.93263 0.07296 0.17681 0.19093 1.17437 0.81398 0.75293 0.54313 0.90542 0.93844 0.77809 0.06058 0.20327 0.21980 1.17438 0.81395 0.75392 0.53666 0.89766 0.80305 0.92050 0.13059 0.17564 0.14395 1.17444 0.81399 0.77846 0.29908 0.79475 0.92171 0.83207 0.00233 -0.09373 0.15494 1.17444 0.81400 0.77870 0.30162 0.79691 0.79889 0.95169 -0.00585 0.12848 -0.06204 1.17426 0.81410 0.74485 0.51047 0.90513 0.92926 0.82835 0.03527 0.18035 0.25544 1.17427 0.81409 0.74380 0.52269 0.90749 0.84510 0.90882 0.15212 0.20578 0.10681 1.17432 0.81405 0.74851 0.54380 0.93521 0.89697 0.81021 0.14419 0.06853 0.23589 1.17432 0.81407 0.75001 0.53555 0.88733 0.83554 0.91867 0.08451 0.20334 0.15790 1.17432 0.81428 0.75146 0.67904 0.96830 0.72470 0.95984 0.22011 0.06773 0.18148 1.17432 0.81428 0.75160 0.68060 0.83409 0.96458 0.85398 0.13742 0.19207 0.13690 0.51737 0.23727 0.51564 0.21766 0.51503 0.22346 0.51651 0.22671 0.52007 0.23682 0.51934 0.23239 0.51498 0.23103 0.51404 0.22758 0.51730 0.26122 0.51710 0.26051 0.51453 0.24286 0.51691 0.25929 0.51403 0.24047 0.51709 0.25982 0.50349 0.19581 0.50158 0.21950 -3.1265 1.8923 -0.5286 3.6926 -93.2340 -96.8957 -112.3464 9.1940 7.0378 -7.1275 7.5914 3.9297 -11.5210 9.1940 7.0378 -7.1275 -80.9852 -45.2278 9.1803 12.2638 65.5169 -44.8017 -9.7185 3.2281 6.2619 3.1715 -6240.6919 -1469.8655 -473.0473 27.0370 23.1293 148.3185 -124.6937 -154.1740 -109.7099 -1186.1405 -1267.6517 -403.6870 -116.0981 -18.6402 -14.5969 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 0 240.17269999999985 AuxInfo=1/0/N:18,19,8,10,9,11,14,16,15,17,5,6,12,13,7,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35OON2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s5s6;s5;s6;s5;s6;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.034156 0.000000 6.427912 6.578650 0.000000 7.792404 6.319359 1.370687 0.000000 4.258626 6.625779 2.401784 3.681595 0.000000 6.657217 4.252916 2.493216 2.843379 2.591397 0.000000 5.743055 5.755578 1.333206 2.345406 1.485071 1.503254 0.000000 3.765851 6.384976 3.698803 4.869446 1.419672 3.000256 2.534091 0.000000 7.685966 3.762613 3.183810 3.105654 3.693720 1.418992 2.546415 3.990079 0.000000 3.686855 8.009919 2.832253 4.194344 1.428878 3.891740 2.534772 2.437327 4.975852 0.000000 6.856462 3.684696 3.584712 3.903132 3.236471 1.424716 2.547944 3.305733 2.435447 4.508054 0.000000 1.406130 8.787553 5.078774 6.433446 2.855906 5.266110 4.340917 2.443769 6.310341 2.444666 5.538230 0.000000 8.863357 1.402703 5.196747 5.027875 5.271090 2.853598 4.356762 5.147312 2.443997 6.647952 2.444918 7.566992 0.000000 2.500681 7.564247 4.866835 6.130579 2.473709 4.409331 3.837147 1.413573 5.376347 2.825251 4.576650 1.414906 6.408450 0.000000 8.726886 2.498507 4.527736 4.268102 4.916030 2.473759 3.852486 4.967518 1.414222 6.264627 2.826875 7.386345 1.417113 6.302353 0.000000 2.388730 8.977231 4.228339 5.592918 2.466884 5.050736 3.824960 2.816557 6.136369 1.401222 5.504143 1.420119 7.663551 2.452191 7.363359 0.000000 7.994046 2.383706 4.810203 4.873912 4.570856 2.466944 3.843553 4.425435 2.818083 5.887903 1.405424 6.726687 1.418686 5.624415 2.454923 6.833065 0.000000 1.463174 10.206911 7.478692 8.814983 5.158958 7.294381 6.617633 4.301948 8.246258 4.893772 7.350622 2.450616 9.159332 2.889326 9.128382 3.726630 8.317095 0.000000 11.063389 1.465130 7.346750 6.943961 7.588278 5.159990 6.636027 7.371741 4.305690 8.982772 4.896579 9.807746 2.453218 8.567329 2.892571 9.985870 3.726433 11.217599 0.000000 4.658255 5.447299 4.051866 5.016856 2.179122 2.634534 2.752876 1.095185 3.437237 3.435335 2.789082 3.429549 4.282381 2.165491 4.188487 3.911623 3.665581 4.948926 6.408966 0.000000 7.834615 4.659854 3.074092 2.926441 3.887199 2.176051 2.753719 4.327093 1.096213 5.021360 3.431477 6.474996 3.433433 5.660100 2.170034 6.197992 3.914123 8.465827 4.959095 3.923384 0.000000 4.558551 8.423696 2.486731 3.748652 2.172477 4.204555 2.727304 3.424030 5.226954 1.093789 4.927180 3.439578 7.038822 3.918991 6.572726 2.170518 6.325314 5.859692 9.359243 4.334684 5.171019 0.000000 6.326664 4.549592 3.769671 4.290166 3.079345 2.179666 2.751648 3.147159 3.429409 4.160686 1.095545 5.072169 3.435750 4.239529 3.922415 5.034418 2.166468 6.854219 5.857023 2.879807 4.338887 4.612246 0.000000 2.793944 7.649255 5.825306 7.032746 3.454564 5.023386 4.703029 2.169883 5.881050 3.919456 5.031505 2.191731 6.624584 1.094359 6.627916 3.452854 5.876986 2.589199 8.631481 2.476260 6.225238 5.013127 4.732753 0.000000 9.563686 2.792343 5.256643 4.855726 5.797493 3.455474 4.717803 5.843144 2.172109 7.118405 3.920890 8.238205 2.193754 7.147868 1.094203 8.218375 3.454663 9.934300 2.592594 5.049619 2.484841 7.390934 5.016425 7.432462 0.000000 2.564166 10.023375 4.896102 6.224530 3.465374 6.027433 4.714415 3.910946 7.108905 2.181432 6.495850 2.167766 8.698377 3.434017 8.374684 1.094595 7.848473 4.023800 11.035533 5.005929 7.108144 2.524707 5.974594 4.347166 9.218474 0.000000 8.388926 2.561060 5.709814 5.797207 5.306361 3.465044 4.732078 5.044030 3.912206 6.559585 2.185814 7.204142 2.167302 6.097121 3.436843 7.399921 1.094310 8.614468 4.023121 4.295698 5.008190 7.032910 2.516625 6.244050 4.349004 8.396549 0.000000 2.133422 9.733733 7.583896 8.878913 5.207391 7.123193 6.611696 4.222604 8.135632 5.123356 6.968128 2.773552 8.767450 2.871066 8.903811 4.096054 7.838579 1.107908 10.817005 4.738269 8.494868 6.128514 6.398692 2.377752 9.759151 4.522682 8.010324 0.000000 2.132908 9.972297 7.517361 8.823224 5.210497 7.199561 6.611090 4.228198 7.992525 5.124243 7.360821 2.774557 8.951238 2.877637 8.831426 4.094540 8.255738 1.107884 10.874385 4.740327 8.143078 6.127794 7.018130 2.385173 9.550880 4.519993 8.623208 1.808595 0.000000 2.048549 11.296201 8.405222 9.758923 6.140547 8.356942 7.616130 5.369339 9.321701 5.718441 8.412949 3.329635 10.254502 3.962760 10.223721 4.437111 9.391362 1.100096 12.312712 6.046005 9.513035 6.607099 7.874189 3.682946 11.026133 4.494059 9.660649 1.805055 1.805086 0.000000 10.789966 2.133827 7.399767 7.106178 7.482892 5.210387 6.631932 7.157856 4.233136 8.892873 5.123628 9.571234 2.777103 8.294820 2.882222 9.830522 4.092500 10.875317 1.107478 6.157448 4.751560 9.335351 6.122498 8.291915 2.390976 10.894563 4.516109 10.533480 10.433200 11.964238 0.000000 11.892284 2.048436 8.369032 7.959179 8.541690 6.138254 7.631725 8.256004 5.371180 9.941470 5.717123 10.671361 3.328664 9.398915 3.964528 10.908775 4.431797 11.970775 1.099743 7.265075 6.055245 10.342181 6.597921 9.390051 3.686561 11.965878 4.487287 11.502307 11.636671 13.056889 1.804811 0.000000 11.475439 2.134310 7.155007 6.560992 7.745993 5.215445 6.632087 7.723841 4.231213 9.090481 5.133240 10.165073 2.779223 9.003639 2.877391 10.196709 4.101345 11.752549 1.107562 6.842667 4.754595 9.344409 6.135036 9.185110 2.383944 11.210741 4.527524 11.413022 11.427010 12.852522 1.809735 1.804499 0.000000 8.342451 7.209299 2.021772 1.014319 4.420692 3.852513 3.223006 5.702677 4.071088 4.671411 4.860165 7.033103 5.960996 6.888179 5.184029 6.043731 5.819366 9.459172 7.778893 5.948126 3.780651 4.013022 5.166695 7.842823 5.685964 6.530391 6.705942 9.581119 9.508373 10.352559 7.972043 8.781955 7.306076 0.000000 8.321979 5.441730 2.110692 1.025523 4.087181 2.529441 2.618642 5.089551 2.567356 4.849302 3.454849 6.930344 4.219502 6.440931 3.506615 6.238845 4.195780 9.235690 6.035656 5.025363 2.590456 4.553856 4.014624 7.248572 4.084593 6.964934 5.119967 9.202715 9.210381 10.227620 6.280496 7.028313 5.609161 1.771364 0.000000 0.6797459 0.1685877 0.1417424 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= 215 215 215 215 216 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9166 LenP2D= 29525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.97D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -839.727687057524 -839.818586885471 -0.090899827947 -839.939300532386 -0.120713646915 -839.578915821576 0.360384710810 -839.936462751831 -0.357546930255 -839.981041425103 -0.044578673272 -839.981060172149 -0.000018747046 -839.981126502164 -0.000066330015 -839.981132949350 -0.000006447186 -839.981066832244 0.000066117106 -839.981066826504 0.000000005740 -839.981067150429 -0.000000323924 -839.981067237769 -0.000000087340 -839.981067281374 -0.000000043605 -839.981067282527 -0.000000001153 -839.981067282652 -0.000000000126 -839.981067282686 -0.000000000034 -839.981067282677 0.000000000009 -839.981067283 18 8.367629482011e+02 -4.604218985514e+03 1.604705588466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23006777e+00 7.44502335e-01 -2.07961280e-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 26 27 28 29 30 31 32 33 34 35 8 8 7 7 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 0.012140710 0.001101724 0.003647625 -0.007590081 0.006733524 0.006504039 0.016987160 -0.007156424 -0.009293128 -0.004668066 -0.015449747 0.009936289 -0.009915900 -0.009762179 0.000120305 0.006582396 -0.009901973 -0.005934551 0.004334557 0.011984743 0.004727210 -0.006799322 0.004877610 -0.000898238 -0.001222584 -0.004846662 -0.007582782 0.001979160 -0.009655210 0.002302237 0.005816600 -0.000440696 0.007168123 0.005864378 -0.008639858 0.004490151 0.002063923 0.002751243 0.012123563 0.001421059 0.004044689 -0.001194959 -0.004013225 0.001575709 -0.004175438 -0.003140783 -0.001486633 -0.001669723 0.000865114 -0.000544680 -0.000659245 0.010753053 -0.006494707 0.005444034 -0.003232729 0.006042891 0.011892090 -0.002206185 0.000674131 -0.000485462 0.000763377 -0.001091366 -0.001190905 -0.002355689 -0.001070790 -0.000253843 0.001995579 -0.000485992 0.001429723 0.001252760 0.006575803 -0.001818066 -0.004564824 0.001344812 -0.004730422 0.004087498 -0.000323774 0.001753010 -0.002203697 0.002194523 0.002720333 -0.004032106 0.008367412 0.001988466 -0.000937883 0.005244847 -0.007713493 0.001394884 0.007981528 -0.001991535 0.000002104 0.003451964 -0.008562783 -0.005505937 0.001247979 -0.006028331 -0.005212754 -0.005197806 -0.005722229 0.001104907 -0.002699050 -0.006082640 -0.011807450 0.009052416 -0.000259426 0.016987160 0.005881062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -839.995352523861 -839.995375498048 -0.000022974187 -839.995375376270 0.000000121779 -839.995375593481 -0.000000217211 -839.995375621762 -0.000000028281 -839.995375635462 -0.000000013701 -839.995375635704 -0.000000000242 -839.995375635718 -0.000000000014 -839.995375635730 -0.000000000013 -839.995375636 9 8.358629239034e+02 -4.567849927806e+03 1.587061330397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 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 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 -18.798241 -18.783582 -14.020959 -14.020788 -9.970615 -9.956338 -9.951962 -9.944213 -9.923995 -9.914047 -9.913727 -9.913430 -9.910900 -9.907849 -9.900060 -9.895461 -9.893901 -9.890385 -9.888645 -0.973694 -0.958309 -0.906017 -0.784710 -0.767199 -0.735739 -0.691899 -0.683163 -0.674857 -0.662122 -0.640917 -0.625445 -0.565236 -0.556912 -0.543640 -0.529900 -0.509086 -0.486442 -0.481725 -0.465870 -0.457111 -0.434612 -0.419392 -0.417984 -0.408009 -0.404960 -0.402670 -0.386049 -0.382040 -0.376759 -0.365733 -0.359099 -0.350305 -0.343270 -0.337800 -0.323076 -0.321553 -0.311221 -0.299131 -0.284459 -0.282263 -0.270901 -0.269086 -0.234185 -0.217978 -0.213735 -0.208718 -0.195398 -0.155821 -0.053789 -0.045172 -0.031127 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-0.00453 -0.01493 -0.00220 0.01642 0.00671 0.00960 -0.07496 0.00812 0.01509 -0.00322 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13233 0.85936 0.94552 0.90134 1.09037 1.02776 1.31002 0.31317 0.20510 0.48017 1.13233 0.85936 0.94558 0.90188 1.03640 1.23332 1.15881 0.22550 0.42088 0.35136 1.15988 0.83018 0.89636 0.76159 1.00449 0.99626 0.86623 0.12681 0.10075 0.27924 1.15912 0.83146 0.82583 0.72574 0.91663 0.97524 1.22372 0.18264 0.21290 0.53758 1.17435 0.81387 0.75012 0.46918 0.89763 0.91578 0.79108 -0.11528 -0.26384 0.22269 1.17432 0.81392 0.74555 0.46509 0.88296 0.83315 0.89420 -0.02262 0.13866 -0.17297 1.17428 0.81394 0.75066 0.42309 0.90617 0.84826 0.84195 0.02636 0.02868 0.25104 1.17437 0.81393 0.74808 0.58759 0.92983 0.92097 0.76216 0.12731 0.08034 0.24259 1.17439 0.81398 0.74848 0.57710 0.87635 0.81744 0.91502 0.07308 0.21283 0.18762 1.17438 0.81401 0.75173 0.55576 0.90660 0.95520 0.74828 0.04063 0.19849 0.22858 1.17441 0.81398 0.75342 0.55253 0.89412 0.80217 0.90755 0.13245 0.17162 0.14940 1.17447 0.81402 0.77531 0.32462 0.78516 0.93050 0.81036 -0.00486 -0.12150 0.20061 1.17448 0.81403 0.77631 0.32720 0.78807 0.79858 0.93812 -0.01012 0.13143 -0.05467 1.17431 0.81411 0.74438 0.52756 0.90306 0.93091 0.80570 0.01282 0.16316 0.29380 1.17431 0.81412 0.74465 0.53329 0.90285 0.83567 0.89859 0.14373 0.19630 0.11442 1.17435 0.81408 0.74758 0.55513 0.94249 0.90099 0.78437 0.13299 0.05439 0.25376 1.17435 0.81410 0.74915 0.54655 0.88244 0.83786 0.90697 0.07756 0.21228 0.15211 1.17435 0.81432 0.74810 0.68520 0.97068 0.70125 0.96323 0.23059 0.06099 0.18944 1.17435 0.81432 0.74837 0.68729 0.83563 0.96722 0.83213 0.14420 0.20144 0.13225 0.51556 0.24089 0.51504 0.21878 0.51287 0.21790 0.51440 0.22511 0.51621 0.24828 0.51543 0.24300 0.51223 0.24245 0.51129 0.23644 0.51185 0.26912 0.51178 0.26868 0.51335 0.24417 0.51155 0.26603 0.51289 0.24009 0.51177 0.26769 0.49791 0.18597 0.49030 0.19800 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 O O N N 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 -0.265141 -0.265423 -0.021786 -0.590847 0.344421 0.247739 -0.064428 -0.387189 -0.396297 -0.373658 -0.351640 0.311301 0.316573 -0.369810 -0.357935 -0.360115 -0.353383 -0.538156 -0.537195 0.243550 0.266178 0.269226 0.260485 0.235507 0.241574 0.245318 0.252270 0.219028 0.219537 0.242483 0.222417 0.247021 0.220548 0.316122 0.311705 0.00000 -1.48883551e+00 5.72265452e-01 -4.29946507e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7842 1.4546 -1.0928 4.1989 -93.8708 -96.2264 -111.9653 11.2035 10.1267 -1.3902 6.8167 4.4611 -11.2778 11.2035 10.1267 -1.3902 -108.9839 -49.2095 5.5355 18.0653 61.4437 -50.3830 -17.3255 0.2229 -3.3032 9.0174 -6735.9136 -1469.4672 -388.1212 75.0797 127.6694 191.6159 -81.0378 -140.1684 -85.4390 -1244.3548 -1341.5091 -377.4263 -91.5896 -3.8887 -0.3319 0 -839.9953756 6.235E-9 2.864E-5 5.0680557,3.3167329,-8.3847886,8.3295371,7.5289786,-1.0336014 C01 [X(C15H16N2O2)] -1.4888355 0.5722655 -0.4299465 @ -0.000014767 0.000008516 -0.000003518 0.000009108 -0.000012220 -0.000012401 -0.000064564 -0.000086874 0.000011109 0.000080662 0.000034609 -0.000035830 -0.000031660 -0.000003665 -0.000012488 0.000103070 -0.000073449 0.000019660 -0.000053128 0.000157475 0.000010270 -0.000007893 -0.000055794 0.000011457 -0.000022689 0.000014101 0.000004164 0.000048611 0.000002309 -0.000010525 -0.000027233 0.000011813 -0.000014352 -0.000028475 0.000049994 0.000001199 -0.000000271 -0.000011723 -0.000019486 0.000058069 0.000010420 -0.000001495 -0.000007121 0.000009453 0.000005521 -0.000000244 -0.000014769 0.000007406 -0.000020570 0.000009283 0.000019273 -0.000016773 -0.000005451 -0.000003999 0.000006090 -0.000012802 -0.000010188 0.000007616 0.000011822 -0.000011488 0.000004650 0.000002685 -0.000001712 -0.000000390 0.000001162 0.000000426 -0.000004021 -0.000004364 0.000004497 -0.000007918 -0.000005077 0.000002938 0.000000621 -0.000003338 0.000006766 -0.000011495 -0.000003479 -0.000008258 0.000014170 -0.000004920 -0.000004897 0.000007215 -0.000003652 -0.000006346 0.000003811 -0.000002815 0.000006388 0.000000036 0.000004872 -0.000000202 -0.000004354 -0.000003397 0.000012341 -0.000001746 -0.000002614 0.000002412 0.000002549 0.000007402 0.000007362 -0.000009125 -0.000018855 0.000011220 -0.000011841 -0.000006657 0.000012778 240.17269999999985 AuxInfo=1/0/N:18,19,8,10,9,11,14,16,15,17,5,6,12,13,7,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35OON2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s5s6;s5;s6;s5;s6;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000259399 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:18,19,8,10,9,11,14,16,15,17,5,6,12,13,7,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35OON2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s5s6;s5;s6;s5;s6;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3442.inp" -scrdir="/scratch/" chk=000259399-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 000259399 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 16 16 14 14 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 15.9949146 15.9949146 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 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 0 2 2 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 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| 0.000150 0.000045 0.044629 0.013816 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.587914e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1304.9303111973 222 520 222 68 68 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 35 35 35 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 0 240.17269999999985 AuxInfo=1/0/N:18,19,8,10,9,11,14,16,15,17,5,6,12,13,7,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35OON2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s5s6;s5;s6;s5;s6;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.034157 0.000000 6.427912 6.578650 0.000000 7.792404 6.319359 1.370687 0.000000 4.258626 6.625780 2.401784 3.681595 0.000000 6.657217 4.252916 2.493216 2.843379 2.591397 0.000000 5.743055 5.755577 1.333207 2.345407 1.485070 1.503254 0.000000 3.765852 6.384976 3.698803 4.869446 1.419672 3.000256 2.534091 0.000000 7.685965 3.762613 3.183810 3.105655 3.693720 1.418991 2.546415 3.990078 0.000000 3.686855 8.009919 2.832253 4.194343 1.428877 3.891740 2.534772 2.437327 4.975851 0.000000 6.856461 3.684697 3.584712 3.903132 3.236471 1.424715 2.547943 3.305732 2.435446 4.508053 0.000000 1.406130 8.787553 5.078774 6.433446 2.855906 5.266109 4.340916 2.443769 6.310341 2.444666 5.538229 0.000000 8.863357 1.402703 5.196748 5.027875 5.271090 2.853598 4.356763 5.147311 2.443997 6.647952 2.444918 7.566992 0.000000 2.500681 7.564248 4.866836 6.130579 2.473709 4.409331 3.837146 1.413574 5.376347 2.825251 4.576649 1.414906 6.408451 0.000000 8.726886 2.498507 4.527736 4.268102 4.916030 2.473759 3.852485 4.967517 1.414221 6.264627 2.826875 7.386344 1.417113 6.302353 0.000000 2.388730 8.977232 4.228340 5.592919 2.466884 5.050736 3.824961 2.816557 6.136369 1.401223 5.504142 1.420118 7.663552 2.452191 7.363359 0.000000 7.994046 2.383706 4.810203 4.873912 4.570856 2.466944 3.843553 4.425435 2.818082 5.887902 1.405424 6.726687 1.418686 5.624415 2.454923 6.833065 0.000000 1.463175 10.206912 7.478692 8.814983 5.158958 7.294381 6.617633 4.301948 8.246257 4.893772 7.350621 2.450617 9.159332 2.889326 9.128382 3.726629 8.317095 0.000000 11.063389 1.465129 7.346750 6.943961 7.588278 5.159990 6.636027 7.371740 4.305690 8.982772 4.896579 9.807746 2.453218 8.567329 2.892571 9.985870 3.726434 11.217600 0.000000 4.658256 5.447299 4.051866 5.016856 2.179123 2.634533 2.752875 1.095185 3.437236 3.435334 2.789080 3.429549 4.282380 2.165491 4.188487 3.911623 3.665580 4.948926 6.408966 0.000000 7.834615 4.659854 3.074092 2.926440 3.887199 2.176051 2.753719 4.327093 1.096213 5.021360 3.431476 6.474995 3.433433 5.660100 2.170034 6.197993 3.914123 8.465826 4.959095 3.923384 0.000000 4.558551 8.423697 2.486732 3.748652 2.172477 4.204555 2.727305 3.424029 5.226954 1.093789 4.927179 3.439577 7.038823 3.918992 6.572726 2.170518 6.325314 5.859692 9.359244 4.334684 5.171020 0.000000 6.326664 4.549592 3.769671 4.290166 3.079346 2.179667 2.751648 3.147158 3.429409 4.160686 1.095546 5.072168 3.435751 4.239529 3.922415 5.034418 2.166468 6.854219 5.857024 2.879806 4.338887 4.612246 0.000000 2.793945 7.649256 5.825306 7.032747 3.454565 5.023386 4.703029 2.169884 5.881050 3.919456 5.031505 2.191731 6.624584 1.094359 6.627915 3.452854 5.876986 2.589199 8.631481 2.476261 6.225238 5.013128 4.732753 0.000000 9.563686 2.792342 5.256643 4.855726 5.797493 3.455474 4.717804 5.843144 2.172109 7.118405 3.920890 8.238204 2.193754 7.147869 1.094204 8.218376 3.454664 9.934301 2.592594 5.049619 2.484842 7.390935 5.016425 7.432463 0.000000 2.564166 10.023375 4.896102 6.224530 3.465374 6.027433 4.714415 3.910946 7.108904 2.181433 6.495849 2.167767 8.698377 3.434017 8.374683 1.094594 7.848473 4.023800 11.035533 5.005930 7.108143 2.524706 5.974594 4.347167 9.218474 0.000000 8.388926 2.561061 5.709814 5.797207 5.306361 3.465044 4.732077 5.044029 3.912205 6.559585 2.185815 7.204141 2.167302 6.097121 3.436843 7.399921 1.094310 8.614468 4.023121 4.295698 5.008190 7.032910 2.516625 6.244049 4.349004 8.396549 0.000000 2.133422 9.733734 7.583896 8.878913 5.207390 7.123193 6.611695 4.222604 8.135632 5.123356 6.968127 2.773552 8.767450 2.871065 8.903810 4.096053 7.838578 1.107909 10.817005 4.738269 8.494867 6.128514 6.398692 2.377752 9.759152 4.522682 8.010323 0.000000 2.132908 9.972298 7.517362 8.823224 5.210497 7.199560 6.611090 4.228198 7.992525 5.124243 7.360820 2.774557 8.951238 2.877637 8.831426 4.094540 8.255738 1.107884 10.874385 4.740327 8.143078 6.127794 7.018131 2.385173 9.550880 4.519993 8.623207 1.808595 0.000000 2.048549 11.296201 8.405223 9.758923 6.140547 8.356942 7.616130 5.369340 9.321701 5.718441 8.412948 3.329636 10.254502 3.962760 10.223721 4.437111 9.391362 1.100096 12.312712 6.046006 9.513036 6.607100 7.874189 3.682946 11.026134 4.494060 9.660649 1.805055 1.805086 0.000000 10.789966 2.133826 7.399768 7.106178 7.482893 5.210387 6.631932 7.157856 4.233136 8.892873 5.123628 9.571234 2.777102 8.294820 2.882222 9.830522 4.092500 10.875318 1.107478 6.157448 4.751560 9.335352 6.122498 8.291915 2.390976 10.894563 4.516108 10.533481 10.433200 11.964239 0.000000 11.892284 2.048435 8.369031 7.959179 8.541690 6.138254 7.631724 8.256003 5.371179 9.941469 5.717123 10.671360 3.328664 9.398915 3.964528 10.908775 4.431797 11.970775 1.099743 7.265074 6.055244 10.342181 6.597921 9.390050 3.686560 11.965878 4.487287 11.502306 11.636671 13.056889 1.804810 0.000000 11.475439 2.134309 7.155007 6.560991 7.745993 5.215444 6.632087 7.723841 4.231212 9.090480 5.133240 10.165072 2.779223 9.003639 2.877392 10.196709 4.101345 11.752549 1.107562 6.842666 4.754595 9.344409 6.135036 9.185111 2.383943 11.210741 4.527524 11.413022 11.427010 12.852522 1.809735 1.804498 0.000000 8.342451 7.209299 2.021771 1.014319 4.420692 3.852513 3.223006 5.702676 4.071088 4.671411 4.860165 7.033103 5.960997 6.888179 5.184029 6.043731 5.819366 9.459172 7.778893 5.948125 3.780650 4.013022 5.166695 7.842823 5.685964 6.530390 6.705942 9.581118 9.508373 10.352559 7.972043 8.781955 7.306076 0.000000 8.321980 5.441730 2.110692 1.025524 4.087182 2.529443 2.618643 5.089551 2.567357 4.849302 3.454850 6.930345 4.219503 6.440931 3.506615 6.238846 4.195780 9.235691 6.035656 5.025363 2.590456 4.553857 4.014625 7.248573 4.084593 6.964934 5.119968 9.202715 9.210382 10.227621 6.280496 7.028313 5.609161 1.771364 0.000000 C15H16N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:18,19,8,10,9,11,14,16,15,17,5,6,12,13,7,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:35OON2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;;s3s5s6;s5;s6;s5;s6;s1;s2;s8s12;s9s13;s10s12;s11s13;s1;s2;s8;s9;s10;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6797460 0.1685877 0.1417424 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= 10731 NPrTT= 55062 LenC2= 9166 LenP2D= 29525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.97D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -839.757569779508 -839.835080827399 -0.077511047891 -839.932751190590 -0.097670363191 -839.446749156196 0.486002034394 -839.932973568293 -0.486224412097 -839.994472413259 -0.061498844967 -839.995170114331 -0.000697701072 -839.995369029728 -0.000198915397 -839.995382568380 -0.000013538652 -839.995385973530 -0.000003405150 -839.995391509659 -0.000005536128 -839.995391790244 -0.000000280586 -839.995391617491 0.000000172754 -839.995391999253 -0.000000381762 -839.995392025861 -0.000000026608 -839.995392026457 -0.000000000596 -839.995392026617 -0.000000000161 -839.995392026601 0.000000000016 -839.995392027 18 8.358627713898e+02 -4.567849549470e+03 1.587061074856e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922988. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 6.34D+02 1.40D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 2.10D+02 2.96D+00. 105 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 1.14D+00 8.14D-02. 105 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 6.96D-04 2.03D-03. 76 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 8.18D-08 2.60D-05. 11 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 9.77D-12 2.61D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.80D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 509 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.621 12.203 205.006 -9.915 -3.996 113.910 491.954 36.213 451.467 -27.445 -23.215 213.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2330.500S 2018-02-21T04:00:59.000+01:00 -18.79824 -18.78358 -14.02094 -14.02079 -9.97062 -9.95634 -9.95197 -9.94421 -9.92398 -9.91405 -9.91373 -9.91343 -9.91091 -9.90786 -9.90007 -9.89547 -9.89391 -9.89040 -9.88865 -0.97370 -0.95831 -0.90601 -0.78472 -0.76721 -0.73574 -0.69190 -0.68316 -0.67486 -0.66212 -0.64092 -0.62545 -0.56524 -0.55692 -0.54364 -0.52990 -0.50909 -0.48645 -0.48173 -0.46587 -0.45711 -0.43461 -0.41939 -0.41799 -0.40801 -0.40496 -0.40267 -0.38605 -0.38204 -0.37676 -0.36573 -0.35910 -0.35031 -0.34327 -0.33780 -0.32308 -0.32156 -0.31122 -0.29913 -0.28446 -0.28226 -0.27090 -0.26909 -0.23419 -0.21798 -0.21373 -0.20872 -0.19540 -0.15582 -0.05379 -0.04518 -0.03113 -0.02258 0.03006 0.03855 0.05203 0.06761 0.08464 0.09267 0.09537 0.09732 0.10777 0.12412 0.13031 0.14106 0.14462 0.14951 0.15409 0.15841 0.16304 0.16308 0.17064 0.17343 0.17440 0.18270 0.18554 0.19373 0.19924 0.20534 0.22072 0.22567 0.22972 0.23197 0.23780 0.24905 0.27036 0.27911 0.28908 0.29313 0.29578 0.29776 0.29965 0.30649 0.31690 0.32202 0.32805 0.34050 0.34520 0.35034 0.35826 0.36143 0.37213 0.38204 0.38422 0.38781 0.38919 0.39773 0.40362 0.41237 0.41392 0.42128 0.43112 0.43347 0.43693 0.44297 0.44966 0.45677 0.46243 0.47218 0.48037 0.48520 0.50424 0.51138 0.53353 0.54079 0.55280 0.56847 0.57473 0.59002 0.60116 0.62496 0.62996 0.63851 0.64363 0.66009 0.67439 0.68495 0.70876 0.71595 0.73227 0.75284 0.76267 0.78245 0.79555 0.80613 0.81155 0.83546 0.85484 0.86710 0.88320 0.89444 0.91959 0.92870 0.95065 0.96775 0.97824 0.99857 1.01590 1.03459 1.03783 1.04107 1.05183 1.05697 1.06997 1.07791 1.08769 1.11151 1.12577 1.13603 1.15716 1.17231 1.18604 1.19359 1.23146 1.27430 1.27920 1.31399 1.36606 1.40307 1.45936 1.48253 1.49877 1.78397 1.79438 22.27252 22.40639 22.50641 22.51878 22.53759 22.57213 22.57356 22.59124 22.62300 22.65769 22.70196 22.73567 22.73960 22.78040 22.80139 31.39911 31.52707 41.55447 41.56636 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 O O N N 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 -0.265151 -0.265406 -0.021928 -0.590916 0.344216 0.247724 -0.064098 -0.387027 -0.396309 -0.373613 -0.351732 0.311398 0.316494 -0.369967 -0.357865 -0.360023 -0.353397 -0.538154 -0.537181 0.243513 0.266185 0.269223 0.260531 0.235513 0.241558 0.245286 0.252280 0.219024 0.219533 0.242481 0.222406 0.247023 0.220542 0.316130 0.311709 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 O O N N C C C C C C C C C C C C C C C -0.265151 -0.265406 -0.021928 0.036923 0.344216 0.247724 -0.064098 -0.143514 -0.130124 -0.104390 -0.091200 0.311398 0.316494 -0.134454 -0.116308 -0.114737 -0.101117 0.142883 0.152790 0.00000 1.50586685e+00 -5.15209684e-01 -4.42508106e-01 2.89621405e+02 1.22028737e+01 2.05006325e+02 -9.91512632e+00 -3.99596751e+00 1.13910203e+02 -10.2218 -0.0006 0.0003 0.0006 3.4452 7.4371 24.3755 39.3325 47.2849 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 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 24.2573 39.3166 47.2427 64.8110 92.7170 110.3251 140.5690 145.7616 187.5896 200.7856 222.5307 234.5892 248.0358 267.1934 269.2523 333.0535 340.0162 361.5176 386.4537 414.5671 418.1105 436.5354 466.5289 492.7002 510.0114 539.3442 547.3699 586.4618 619.4158 622.1029 640.2624 658.5559 732.8115 738.7682 764.5650 781.7718 811.1577 820.3853 839.7533 845.1243 930.1048 942.6367 956.1667 971.5650 982.0131 985.7917 989.1788 1000.1166 1005.0036 1077.8655 1107.5723 1111.5508 1112.1369 1114.8278 1155.0305 1155.4757 1167.3769 1174.7527 1187.3874 1226.0343 1228.1660 1234.4346 1296.6860 1301.6385 1327.8110 1359.5783 1369.9348 1413.7422 1424.5557 1435.2776 1435.9884 1465.3531 1467.0714 1472.0497 1473.7364 1494.5867 1501.5139 1537.3601 1569.2415 1575.5325 1614.1271 1619.7755 1628.0226 2955.1547 2960.1596 3041.1074 3047.9530 3121.2262 3126.2123 3131.4681 3137.2101 3140.0906 3149.9271 3160.3322 3160.5326 3167.6277 3171.9090 3433.5627 3675.0146 3.8024 4.6833 3.5505 4.4657 3.6907 3.9107 4.4487 4.4225 2.8071 3.4328 2.2042 1.4842 1.6531 3.5546 3.2238 1.3884 4.2203 3.5110 4.3544 2.9169 2.9398 4.8811 3.9341 3.0336 2.5934 1.5206 3.4865 4.5279 4.8240 5.4935 5.8636 4.3645 4.0593 4.2693 5.3352 5.8731 1.3286 1.3499 1.5406 1.5694 3.8140 1.3895 1.4424 1.3481 1.3518 8.5703 8.5536 2.9086 2.4011 4.0451 1.3635 1.2612 1.2610 1.3690 1.3295 1.3409 1.7836 1.2871 1.5497 3.0201 2.4046 2.3610 1.3462 1.2959 3.4470 5.6356 5.4555 3.8042 4.0990 1.1683 1.1825 1.0504 1.0501 1.0764 1.0794 2.3975 2.6835 8.0609 7.2328 7.2770 4.7611 6.0301 1.1911 1.0331 1.0330 1.1037 1.1039 1.0990 1.0990 1.0891 1.0874 1.0885 1.0877 1.0949 1.0944 1.0964 1.0968 1.0490 1.0967 0.0013 0.0043 0.0047 0.0111 0.0187 0.0280 0.0518 0.0554 0.0582 0.0815 0.0643 0.0481 0.0599 0.1495 0.1377 0.0907 0.2875 0.2704 0.3832 0.2954 0.3028 0.5480 0.5045 0.4339 0.3974 0.2606 0.6155 0.9175 1.0905 1.2526 1.4162 1.1153 1.2844 1.3728 1.8375 2.1149 0.5150 0.5353 0.6401 0.6604 1.9440 0.7274 0.7770 0.7498 0.7681 4.9070 4.9312 1.7141 1.4289 2.7689 0.9855 0.9181 0.9189 1.0025 1.0450 1.0548 1.4321 1.0465 1.2873 2.6747 2.1370 2.1197 1.3336 1.2936 3.5807 6.1376 6.0323 4.4797 4.9010 1.4181 1.4367 1.3289 1.3317 1.3742 1.3813 3.1554 3.5646 11.2250 10.4939 10.6428 7.3086 9.3214 1.8601 5.3154 5.3329 6.0139 6.0424 6.3082 6.3285 6.2922 6.3057 6.3233 6.3587 6.4433 6.4408 6.4818 6.5014 7.2865 8.7270 0.5299 0.4343 3.4261 0.6830 2.5150 3.2296 4.6259 1.5743 3.5248 6.4849 3.7854 2.0189 2.4381 1.3791 3.9892 229.4977 21.5880 22.1585 8.0702 7.4881 6.1166 0.4527 2.5570 6.0226 7.5687 15.7274 17.8826 56.3425 3.2427 6.7765 6.8864 5.0141 0.3027 6.4150 2.9816 1.8361 17.7892 20.9124 46.6870 64.3024 29.2774 0.8660 3.3628 0.3240 2.0523 42.4542 47.6567 12.6473 10.9117 79.9897 11.3911 0.1611 0.2226 7.7990 10.3887 0.1068 129.1237 98.7938 4.0801 210.4484 98.4701 93.2573 3.3603 4.3934 38.1066 34.4787 25.8180 3.6975 12.7300 4.0647 11.5270 12.9747 13.3470 64.9828 60.3406 53.0359 180.6021 61.9721 3.9688 44.6661 76.4092 65.8351 16.6780 82.7092 70.7370 51.7480 46.7908 33.2404 29.0264 3.2303 18.3843 3.7395 4.0655 17.3469 13.8770 5.1604 7.3774 16.9351 58.0702 8 8 7 7 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 0.01 -0.01 -0.11 0.01 0.02 -0.03 0.00 0.02 0.09 0.01 0.00 0.10 0.00 0.01 0.03 0.00 0.02 0.05 -0.01 0.01 0.07 0.02 -0.01 0.13 -0.09 -0.08 -0.04 -0.02 0.02 -0.10 0.09 0.12 0.11 0.01 -0.01 -0.05 0.00 0.02 -0.01 0.03 -0.02 0.09 -0.09 -0.08 -0.07 -0.01 0.01 -0.15 0.09 0.12 0.09 0.04 -0.03 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