Gaussian 16 GINC-BERON02 GRUFOR coments ES64L-G16RevC.01 18-Jun-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 30 30 53 54 285 (5D, 7F) def2SVP 84 84 C1[X(C12H15BNO)] C1[X(C12H15BNO)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 184.94549999999998 0 2 AuxInfo=1/0/N:27,3,14,16,2,4,12,13,21,1,5,24,20,6,26/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.4/rA:30nC3C3C3C3C3NHHHHHC3C3C3HC3HHHB4CHHC3HOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;s20;s21;s21;s21;s24;s24;s26;s27;s27;s27;/rC:1.8937,.5973,-1.0874;3.2025,1.0247,-1.0885;4.0758,.6306,-.0645;3.5589,-.2044,.9358;2.2423,-.6064,.893;1.3891,-.2166,-.1064;5.1163,.9558,-.0501;1.192,.8798,-1.8704;3.5416,1.6673,-1.9025;4.186,-.5554,1.757;1.8134,-1.264,1.6473;-.6052,-1.8071,.7593;-.9712,-.5415,-1.3614;-1.6019,-2.3358,.0192;-.3199,-2.2293,1.7283;-1.8167,-1.587,-1.241;-1.0036,.1301,-2.2244;-2.2022,-3.2118,.2874;-2.5819,-1.877,-1.9694;-.0924,-.501,-.0201;-.6424,1.0335,1.0005;-.2201,1.8647,.4201;-.1283,.8478,1.9516;-2.0402,1.0127,1.065;-2.5798,.3536,1.7558;-2.7617,1.6266,.13;-4.0792,1.1644,-.0586;-4.6439,1.1703,.8897;-4.5646,1.8457,-.7676;-4.0725,.1444,-.4756; /NFS_R1/Quicomp/gaussian/g16/g16 Output=26_OMe_TS.log chk=26_OMe_TS.chk Mem=24000MB NProc=24 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 1 1 11 12 1 1 12 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 1 1 3 0 1 1 0 1 0 0 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 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Berny optimization. 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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 16 20 21 21 21 24 24 26 27 27 27 2 6 8 3 9 4 7 5 10 6 11 20 14 15 20 16 17 20 16 18 19 21 22 23 24 25 26 27 28 29 30 1.3768 1.3709 1.0888 1.4023 1.0911 1.4018 1.0902 1.3773 1.0911 1.3707 1.0887 1.511 1.3494 1.0948 1.6051 1.3499 1.0941 1.604 1.4815 1.0953 1.0955 1.9233 1.0982 1.097 1.3994 1.0968 1.331 1.4089 1.1038 1.0966 1.102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 16 16 17 12 12 16 13 13 14 6 6 6 12 12 13 20 20 20 22 22 23 21 21 25 24 26 26 26 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 26 27 27 27 27 27 27 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 15 20 20 17 20 20 16 18 18 14 19 19 12 13 21 13 21 21 22 23 24 23 24 24 25 26 26 27 28 29 30 29 30 30 122.3276 122.1113 115.5602 120.2758 118.6062 121.1169 117.3139 121.3408 121.3444 120.2748 121.1102 118.6135 122.3245 122.096 115.5768 117.4829 120.8962 121.0066 121.7905 106.7661 131.3288 121.8154 106.7487 131.325 112.0594 125.7218 122.2188 112.1155 125.6794 122.2051 119.6097 119.6141 99.2395 102.1498 107.4668 107.8941 102.3193 101.0091 107.3489 113.9619 114.8183 115.1946 121.9656 120.144 116.9341 116.7212 111.203 107.2613 110.4003 109.0107 109.4589 109.4589 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 20 20 14 14 14 15 15 15 17 17 20 20 16 16 16 17 17 17 12 12 18 18 6 6 6 12 12 12 13 13 13 20 20 22 22 23 23 21 25 24 24 24 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 24 24 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 20 20 20 20 20 20 14 14 14 14 20 20 20 20 20 20 16 16 16 16 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 26 26 27 27 27 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 12 13 21 12 13 21 16 18 16 18 6 13 21 6 13 21 14 19 14 19 6 12 21 6 12 21 13 19 13 19 22 23 24 22 23 24 22 23 24 25 26 25 26 25 26 27 27 28 29 30 0.0367 179.6688 -179.6041 0.028 -0.2364 170.8667 179.4263 -9.4706 0.1203 179.779 -179.5024 0.1563 -0.0741 179.4662 -179.7328 -0.1926 -0.1326 179.2426 -179.6842 -0.3091 0.2846 -170.8081 -179.1285 9.7788 158.5736 31.5975 -85.1806 -30.6378 -157.6139 85.608 179.2709 -0.6489 2.751 -177.1688 -138.567 -3.8381 109.5674 45.3727 -179.8983 -66.4928 -178.9175 1.1605 -2.342 177.7361 138.4024 3.676 -109.4125 -45.4731 179.8005 66.712 -0.2792 179.6459 179.6438 -0.4311 52.7323 -65.0414 173.953 177.8998 60.1261 -60.8795 -72.6216 169.6047 48.5991 78.434 -90.0319 -168.5652 22.9689 -33.1626 158.3715 156.2451 -12.7863 54.2582 173.3636 -67.444 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 300 A 285 A 480 300 931.0665933159 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 5 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02505 0.00111 0.00263 0.00320 0.00773 0.00796 0.00955 0.01040 0.01276 0.01464 0.01522 0.01527 0.01727 0.01860 0.02104 0.02268 0.02321 0.02607 0.02653 0.02810 0.02823 0.03235 0.03576 0.03852 0.04394 0.05055 0.06113 0.07318 0.07526 0.08503 0.08626 0.08702 0.09281 0.09334 0.10667 0.10708 0.11286 0.11420 0.11891 0.12168 0.12519 0.12877 0.13708 0.14310 0.16934 0.17396 0.18830 0.18971 0.19377 0.19633 0.20060 0.20668 0.20776 0.21319 0.22793 0.23286 0.26937 0.29780 0.30999 0.33363 0.33850 0.34788 0.35147 0.35348 0.35549 0.35657 0.35706 0.35868 0.36037 0.36720 0.36753 0.36998 0.37652 0.37705 0.38432 0.41510 0.41836 0.43141 0.46262 0.46437 0.51999 0.52417 0.54581 0.57025 2.670334613e-11 0.00000000e+00 Linear search 1 2 0.00005910 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.59516 2.60870 2.05746 2.65829 2.06252 2.65660 2.05962 2.59641 2.06259 2.60853 2.05744 2.82479 2.54874 2.06824 3.03578 2.54986 2.06685 3.03269 2.80249 2.06957 2.07021 3.69802 2.07112 2.06881 2.61250 2.07398 2.50245 2.66855 2.08446 2.07137 2.08081 2.13606 2.13049 2.01660 2.10492 2.06675 2.11148 2.04175 2.12064 2.12077 2.10495 2.11140 2.06680 2.13590 2.13017 2.01704 2.04275 2.11401 2.11424 2.12812 1.86417 2.29038 2.12849 1.86376 2.29038 1.95590 2.19450 2.13278 1.95733 2.19348 2.13237 2.09911 2.09932 1.71986 1.78291 1.86620 1.87611 1.76465 1.72180 1.83064 2.01654 2.03091 2.03059 2.12144 2.11318 2.03854 2.04252 1.93890 1.86955 1.92363 1.90490 1.91388 1.91233 0.00119 3.13504 -3.13243 0.00142 -0.00644 2.96990 3.12766 -0.17918 0.00356 3.13765 -3.13009 0.00400 -0.00292 3.12949 -3.13701 -0.00460 -0.00251 3.12613 -3.13514 -0.00651 0.00711 -2.96922 -3.12231 0.18455 2.78074 0.53725 -1.48880 -0.53288 -2.77636 1.48077 3.13641 -0.00704 0.02565 -3.11780 -2.41308 -0.03424 1.93387 0.76330 -3.14104 -1.17293 -3.12857 0.01799 -0.01899 3.12757 2.41033 0.03161 -1.92911 -0.76738 3.13708 1.17637 -0.00455 3.13228 3.13883 -0.00754 0.92814 -1.13680 3.04630 3.11584 1.05089 -1.04919 -1.26381 2.95443 0.85435 1.37716 -1.60792 -2.97314 0.32496 -0.50393 2.79417 2.75681 -0.23541 0.91516 2.99408 -1.20980 -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 0.00000 -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 -0.00000 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 -0.00000 -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 0.00000 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 0.00000 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 0.00000 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 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-0.00004 -0.00004 0.00009 -0.00004 0.00012 -0.00002 0.00010 -0.00004 -0.00000 -0.00013 0.00019 0.00018 0.00018 2.59516 2.60870 2.05746 2.65829 2.06252 2.65660 2.05962 2.59641 2.06259 2.60854 2.05744 2.82480 2.54874 2.06824 3.03578 2.54986 2.06685 3.03270 2.80249 2.06957 2.07021 3.69796 2.07112 2.06881 2.61250 2.07398 2.50244 2.66855 2.08446 2.07137 2.08081 2.13606 2.13049 2.01660 2.10493 2.06675 2.11148 2.04175 2.12064 2.12077 2.10496 2.11140 2.06680 2.13590 2.13017 2.01704 2.04275 2.11401 2.11424 2.12812 1.86417 2.29037 2.12849 1.86376 2.29038 1.95590 2.19450 2.13278 1.95733 2.19348 2.13237 2.09910 2.09931 1.71987 1.78290 1.86621 1.87613 1.76468 1.72179 1.83064 2.01653 2.03089 2.03060 2.12145 2.11319 2.03854 2.04251 1.93889 1.86955 1.92363 1.90490 1.91389 1.91233 0.00119 3.13504 -3.13243 0.00142 -0.00644 2.96987 3.12766 -0.17921 0.00356 3.13765 -3.13010 0.00400 -0.00292 3.12949 -3.13701 -0.00460 -0.00251 3.12613 -3.13514 -0.00651 0.00710 -2.96919 -3.12231 0.18458 2.78074 0.53728 -1.48879 -0.53290 -2.77636 1.48075 3.13641 -0.00704 0.02565 -3.11780 -2.41305 -0.03424 1.93389 0.76332 -3.14104 -1.17292 -3.12857 0.01799 -0.01900 3.12757 2.41031 0.03161 -1.92912 -0.76741 3.13707 1.17635 -0.00454 3.13228 3.13884 -0.00753 0.92811 -1.13685 3.04625 3.11580 1.05085 -1.04924 -1.26384 2.95439 0.85431 1.37725 -1.60796 -2.97303 0.32494 -0.50384 2.79413 2.75681 -0.23554 0.91536 2.99427 -1.20962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000371 0.000059 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.063684e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 16 20 21 21 21 24 24 26 27 27 27 2 6 8 3 9 4 7 5 10 6 11 20 14 15 20 16 17 20 16 18 19 21 22 23 24 25 26 27 28 29 30 1.3733 1.3805 1.0888 1.4067 1.0914 1.4058 1.0899 1.374 1.0915 1.3804 1.0888 1.4948 1.3487 1.0945 1.6065 1.3493 1.0937 1.6048 1.483 1.0952 1.0955 1.9569 1.096 1.0948 1.3825 1.0975 1.3242 1.4121 1.1031 1.0961 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 16 16 17 12 12 16 13 13 14 6 6 6 12 12 13 20 20 20 22 22 23 21 21 25 24 26 26 26 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 26 27 27 27 27 27 27 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 15 20 20 17 20 20 16 18 18 14 19 19 12 13 21 13 21 21 22 23 24 23 24 24 25 26 26 27 28 29 30 29 30 30 122.3873 122.0683 115.5429 120.6033 118.4163 120.9789 116.9837 121.5038 121.5111 120.605 120.9742 118.4187 122.3782 122.05 115.568 117.0411 121.1238 121.1372 121.9325 106.8091 131.2289 121.9534 106.7855 131.2293 112.0648 125.7356 122.1996 112.1466 125.677 122.1758 120.2701 120.2822 98.541 102.1532 106.9253 107.4933 101.1071 98.6518 104.8879 115.5389 116.3623 116.3445 121.5496 121.0764 116.7998 117.0277 111.0907 107.1175 110.2156 109.1428 109.6574 109.5684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 20 20 14 14 14 15 15 15 17 17 20 20 16 16 16 17 17 17 12 12 18 18 6 6 6 12 12 12 13 13 13 20 20 22 22 23 23 21 25 24 24 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 24 24 26 26 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 20 20 20 20 20 20 14 14 14 14 20 20 20 20 20 20 16 16 16 16 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 26 26 27 27 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 12 13 21 12 13 21 16 18 16 18 6 13 21 6 13 21 14 19 14 19 6 12 21 6 12 21 13 19 13 19 22 23 24 22 23 24 22 23 24 25 26 25 26 25 26 27 27 28 29 0.068 179.6244 -179.475 0.0814 -0.3693 170.1628 179.2015 -10.2664 0.2038 179.7739 -179.3411 0.229 -0.1672 179.3064 -179.7373 -0.2637 -0.1436 179.114 -179.6304 -0.3728 0.4072 -170.1235 -178.8952 10.574 159.3245 30.7822 -85.302 -30.5315 -159.0738 84.842 179.7031 -0.4032 1.4697 -178.6366 -138.2595 -1.9617 110.8025 43.7341 -179.9681 -67.2038 -179.2539 1.0309 -1.0882 179.1966 138.1019 1.8109 -110.5298 -43.9676 179.7414 67.4008 -0.2604 179.4662 179.8415 -0.4318 53.1788 -65.1339 174.5401 178.5245 60.2118 -60.1142 -72.4107 169.2766 48.9506 78.9055 -92.1272 -170.3486 18.6187 -28.8733 160.094 157.9535 -13.4882 52.4351 171.5484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0225430197 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 0 184.94549999999998 AuxInfo=1/0/N:27,3,14,16,2,4,12,13,21,1,5,24,20,6,26/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.4/rA:30nC3C3C3C3C3NHHHHHC3C3C3HC3HHHB4CHHC3HOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;s20;s21;s21;s21;s24;s24;s26;s27;s27;s27;/rC:1.8937,.5973,-1.0874;3.2025,1.0247,-1.0885;4.0758,.6306,-.0645;3.5589,-.2044,.9358;2.2423,-.6064,.893;1.3891,-.2166,-.1064;5.1163,.9558,-.0501;1.192,.8798,-1.8704;3.5416,1.6673,-1.9025;4.186,-.5554,1.757;1.8134,-1.264,1.6473;-.6052,-1.8071,.7593;-.9712,-.5415,-1.3614;-1.6019,-2.3358,.0192;-.3199,-2.2293,1.7283;-1.8167,-1.587,-1.241;-1.0036,.1301,-2.2244;-2.2022,-3.2118,.2874;-2.5819,-1.877,-1.9694;-.0924,-.501,-.0201;-.6424,1.0335,1.0005;-.2201,1.8647,.4201;-.1283,.8478,1.9516;-2.0402,1.0127,1.065;-2.5798,.3536,1.7558;-2.7617,1.6266,.13;-4.0792,1.1644,-.0586;-4.6439,1.1703,.8897;-4.5646,1.8457,-.7676;-4.0725,.1444,-.4756; 0.000000 1.376833 0.000000 2.410179 1.402309 0.000000 2.740287 2.394920 1.401823 0.000000 2.343597 2.740224 2.410123 1.377272 0.000000 1.370888 2.407011 2.817412 2.407188 1.370692 0.000000 3.404346 2.178411 1.090235 2.178009 3.404388 3.907643 0.000000 1.088752 2.162109 3.411733 3.827941 3.308878 2.086306 4.326612 0.000000 2.127154 1.091125 2.176807 3.399994 3.830513 3.377587 2.533252 2.478251 0.000000 3.830601 3.400046 2.176315 1.091147 2.127643 3.377793 2.532726 4.917493 4.329816 0.000000 3.308970 3.827804 3.411453 2.162311 1.088706 2.086282 4.326399 4.166098 4.917322 2.478555 0.000000 3.928820 5.092319 5.341566 4.465342 3.093158 2.693734 6.404990 4.167074 6.029258 5.051460 2.633068 0.000000 3.095098 4.466253 5.341151 5.090462 3.925960 2.692862 6.404604 2.637916 5.053386 6.026668 4.162710 2.496576 0.000000 4.695449 5.966817 6.406511 5.658419 4.304980 3.667865 7.481608 4.660125 6.795113 6.300008 3.932481 1.349436 2.350156 0.000000 4.562662 5.561498 5.542140 4.446721 3.145856 3.215265 6.546756 4.990318 6.578552 4.806851 2.342954 1.094832 3.580372 2.139222 0.000000 4.308370 5.660133 6.404982 5.962206 4.689516 3.666419 7.480041 3.941252 6.303913 6.788578 4.650243 2.348968 1.349948 1.481543 3.386760 0.000000 3.147315 4.447726 5.542222 5.560209 4.560367 3.214224 6.546963 2.346912 4.808874 6.576718 4.986917 3.579665 1.094061 3.387096 4.653862 2.139287 0.000000 5.759837 7.003710 7.368912 6.531082 5.187328 4.692939 8.428705 5.737413 7.848071 7.072820 4.665652 2.178631 3.371101 1.095266 2.566034 2.263815 4.349060 0.000000 5.189584 6.531176 7.364948 6.996311 5.751650 4.690089 8.424469 4.674656 7.075611 7.838208 5.724999 3.370222 2.178932 2.263903 4.349042 1.095545 2.566069 2.649370 0.000000 2.507967 3.784919 4.319311 3.786036 2.509164 1.511038 5.408682 2.641937 4.631478 4.633112 2.644745 1.605083 1.604015 2.376316 2.468991 2.375545 2.467275 3.448813 3.448320 0.000000 3.313872 4.375806 4.853722 4.380430 3.320052 2.629746 5.854326 3.410479 5.131787 5.139122 3.424629 2.851063 2.857925 3.638185 3.358528 3.642882 3.368551 4.578685 4.588420 1.923300 0.000000 2.889110 3.833498 4.495869 4.339146 3.520411 2.683026 5.433655 2.865435 4.425355 5.201681 3.928043 3.707390 3.086694 4.440068 4.299030 4.149962 3.258253 5.451300 5.028730 2.409639 1.098177 0.000000 3.658761 4.513032 4.667585 3.966670 2.975738 2.769661 5.614660 4.043773 5.384559 4.540912 2.884860 2.949098 3.690067 4.005169 3.091114 4.355639 4.326707 4.852924 5.368346 2.389182 1.096960 1.840599 0.000000 4.503422 5.667761 6.231158 5.731328 4.581575 3.826701 7.243086 4.368239 6.355363 6.457787 4.513593 3.178614 3.073397 3.535289 3.729571 3.482195 3.560027 4.298506 4.225080 2.694908 1.399398 2.110548 2.113904 0.000000 5.306191 6.478874 6.905633 6.218346 4.991882 4.421046 7.928085 5.258645 7.251253 6.826591 4.682810 3.092015 3.620233 3.347406 3.432068 3.650895 4.286829 3.874379 4.341985 3.173567 2.187751 3.104139 2.508492 1.096754 0.000000 4.920750 6.117044 6.912371 6.629607 5.532458 4.547772 7.908526 4.493418 6.622940 7.461755 5.620388 4.103194 3.182883 4.130101 4.835745 3.619285 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3.297528 4.859382 4.096053 3.408970 2.356867 2.579919 3.294426 1.324237 2.066077 0.000000 6.081363 7.341680 8.151271 7.788698 6.604536 5.614129 9.175212 5.595330 7.851152 8.594439 6.567151 4.594100 3.752669 4.250443 5.319974 3.730831 3.897395 4.741079 3.888343 4.305447 3.595194 3.964118 4.442415 2.333938 2.490151 1.412135 0.000000 6.828067 8.059999 8.741587 8.250019 7.047099 6.214840 9.760379 6.461851 8.643218 8.961399 6.869714 4.921065 4.584459 4.636062 5.460864 4.429543 4.881232 4.966868 4.624589 4.886431 3.980882 4.509701 4.627763 2.604317 2.360462 2.081316 1.103050 0.000000 6.606625 7.829449 8.754820 8.534596 7.414432 6.333723 9.747241 5.985371 8.210082 9.394708 7.481723 5.571009 4.363557 5.172142 6.356704 4.433442 4.246060 5.669894 4.418904 5.112549 4.373981 4.518705 5.295291 3.223791 3.533300 2.026522 1.096124 1.791976 0.000000 5.991742 7.324687 8.147127 7.738371 6.481768 5.454153 9.206874 5.481771 7.867077 8.552860 6.397440 4.133919 3.257678 3.510240 4.933274 2.914387 3.499463 3.904247 2.905601 4.041654 3.852387 4.320295 4.695343 2.707629 2.722913 2.069106 1.101115 1.801759 1.795116 0.000000 C12H15BNO(2) 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 0 184.94549999999998 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;21,27,24,26/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3/rA:30nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBC3HHC3HOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s21;s21;s24;s24;s26;s27;s27;s27;/rC:1.8976,-.5654,1.1096;3.2028,-.9923,1.1027;4.0723,-.6206,.0613;3.5425,.1997,-.9499;2.2307,.6059,-.9055;1.3763,.2355,.1134;5.1118,-.948,.0431;1.2065,-.8316,1.9077;3.5487,-1.6188,1.9268;4.1626,.5361,-1.7828;1.8,1.2525,-1.6683;-.6338,1.7834,-.7809;-.9859,.5445,1.3599;-1.6254,2.3211,-.0415;-.3485,2.1956,-1.7538;-1.8321,1.5876,1.2308;-1.0075,-.1136,2.2331;-2.2258,3.1951,-.3154;-2.5909,1.8889,1.9612;-.0914,.5059,.028;-.6203,-1.0796,-.9899;-.1857,-1.8781,-.3779;-.092,-.8598,-1.9233;-2.0008,-1.0259,-1.039;-2.5253,-.3667,-1.7426;-2.7414,-1.6331,-.1245;-4.061,-1.1612,.0494;-4.6001,-1.1266,-.9123;-4.5687,-1.863,.7211;-4.0496,-.1584,.504; 1.1435641 0.3722931 0.3400865 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 300 300 300 300 300 MxSgAt= 30 MxSgA2= 30. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 300 300 300 300 300 MxSgAt= 30 MxSgA2= 30. 1 0.8067 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. 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. 9032 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 90 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 2.66D-14 1.08D-09 XBig12= 1.52D-01 9.33D-02. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.66D-14 1.08D-09 XBig12= 2.48D-02 5.06D-02. 87 vectors produced by pass 2 Test12= 2.66D-14 1.08D-09 XBig12= 1.14D-03 5.69D-03. 87 vectors produced by pass 3 Test12= 2.66D-14 1.08D-09 XBig12= 1.46D-05 8.05D-04. 87 vectors produced by pass 4 Test12= 2.66D-14 1.08D-09 XBig12= 1.85D-07 4.47D-05. 87 vectors produced by pass 5 Test12= 2.66D-14 1.08D-09 XBig12= 1.81D-09 5.52D-06. 87 vectors produced by pass 6 Test12= 2.66D-14 1.08D-09 XBig12= 1.83D-11 5.21D-07. 60 vectors produced by pass 7 Test12= 2.66D-14 1.08D-09 XBig12= 1.46D-13 4.47D-08. 16 vectors produced by pass 8 Test12= 2.66D-14 1.08D-09 XBig12= 1.17D-15 3.99D-09. 4 vectors produced by pass 9 Test12= 2.66D-14 1.08D-09 XBig12= 4.46D-16 1.44D-09. 1 vectors produced by pass 10 Test12= 2.66D-14 1.08D-09 XBig12= 8.06D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 690 with 93 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 336.618 -4.895 151.403 12.588 -15.006 161.356 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 C C C C C N H H H H H C C C H C H H H B C H H C H O C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 13 1 1 1 11 13 1 1 13 1 17 13 1 1 1 0.03539 -0.03177 0.05340 -0.03198 0.03584 -0.01239 -0.00448 -0.00304 0.00129 0.00131 -0.00307 -0.00683 -0.01041 -0.00090 -0.00011 0.00123 0.00012 -0.00031 -0.00043 0.05857 -0.05051 0.00423 0.00472 0.10079 -0.00735 0.04915 0.00255 0.00136 -0.00025 0.00129 39.78267 -35.71822 60.02706 -35.95712 40.29585 -4.00249 -20.01759 -13.59307 5.78139 5.84460 -13.73364 -7.67408 -11.69787 -1.01340 -0.48387 1.37996 0.54917 -1.36516 -1.92704 84.00532 -56.78690 18.89439 21.07691 113.30202 -32.85165 -29.79712 2.86163 6.09110 -1.12574 5.75837 14.19545 -12.74515 21.41915 -12.83039 14.37856 -1.42819 -7.14277 -4.85035 2.06294 2.08550 -4.90050 -2.73830 -4.17409 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-14.408 29.567 -5.409 -5.141 10.55 -5.057 -4.806 9.863 5 C 13 0.9765 0.063 0.2063 -0.1451 -0.5157 0.8444 -0.1596 0.8544 0.4945 -0.0734 -0.0406 0.114 -2.83 -1.565 4.396 -1.01 -0.559 1.568 -0.944 -0.522 1.466 6 N 14 -0.1485 -0.5132 0.8453 0.2596 0.8046 0.5341 0.9542 -0.2988 -0.0137 -0.0224 1.0E-4 0.0223 -11.961 0.062 11.899 -4.268 0.022 4.246 -3.99 0.021 3.969 7 H 1 0.6975 -0.599 0.3935 0.2855 0.7358 0.6141 -0.6573 -0.316 0.6842 -0.0132 -0.0018 0.015 -7.026 -0.964 7.99 -2.507 -0.344 2.851 -2.344 -0.322 2.665 8 H 1 0.2066 0.8795 0.4288 0.2642 -0.4721 0.841 0.9421 -0.0604 -0.3299 -0.0037 -0.0022 0.006 -1.977 -1.2 3.177 -0.705 -0.428 1.134 -0.659 -0.4 1.06 9 H 1 0.1736 0.7544 0.633 -0.5387 -0.4654 0.7023 0.8244 -0.4629 0.3256 -0.0037 -0.0023 0.006 -1.987 -1.204 3.191 -0.709 -0.43 1.139 -0.663 -0.402 1.064 10 H 1 0.8626 -0.0411 -0.5043 0.3051 0.8373 0.4537 0.4036 -0.5452 0.7347 -0.0133 -0.0019 0.0152 -7.104 -0.99 8.094 -2.535 -0.353 2.888 -2.37 -0.33 2.7 11 H 1 -0.5997 0.6884 -0.408 -0.4973 0.0788 0.864 0.6269 0.721 0.2951 -0.0146 -0.0069 0.0215 -1.955 -0.925 2.88 -0.698 -0.33 1.028 -0.652 -0.309 0.961 12 C 13 0.8148 0.033 -0.5788 -0.2295 0.9352 -0.2698 0.5323 0.3526 0.7696 -0.0095 -0.0016 0.0111 -1.276 -0.218 1.494 -0.455 -0.078 0.533 -0.426 -0.073 0.498 13 C 13 -0.1932 -0.257 0.9469 0.8423 -0.5384 0.0257 0.5032 0.8026 0.3204 -0.0051 -0.001 0.0061 -0.683 -0.131 0.814 -0.244 -0.047 0.291 -0.228 -0.044 0.272 14 C 13 -0.4342 0.4925 0.7543 0.9008 0.2416 0.3608 -0.0045 0.8361 -0.5485 -0.0025 0.0 0.0025 -1.324 0.002 1.322 -0.473 0.001 0.472 -0.442 0.001 0.441 15 H 1 0.0573 -0.7001 0.7117 0.8031 -0.3912 -0.4495 0.5931 0.5973 0.5398 -0.0102 -0.0059 0.0162 -1.375 -0.797 2.172 -0.491 -0.284 0.775 -0.459 -0.266 0.724 16 C 13 -0.2827 0.9389 -0.1964 0.9436 0.309 0.1191 -0.1725 0.1516 0.9733 -0.0026 7.0E-4 0.0019 -1.394 0.372 1.022 -0.497 0.133 0.365 -0.465 0.124 0.341 17 H 1 -0.3817 -0.0902 0.9199 0.8695 0.3025 0.3905 -0.3135 0.9489 -0.0371 -0.0016 -6.0E-4 0.0022 -0.868 -0.298 1.166 -0.31 -0.106 0.416 -0.29 -0.099 0.389 18 H 1 -0.2609 0.7107 -0.6533 0.8498 0.4902 0.1938 -0.4581 0.5046 0.7318 -0.0024 -2.0E-4 0.0026 -1.283 -0.119 1.401 -0.458 -0.042 0.5 -0.428 -0.04 0.467 19 H 1 -0.1402 -0.5111 0.848 0.9402 -0.3372 -0.0478 0.3103 0.7906 0.5278 -0.0281 -0.0171 0.0452 -4.817 -2.929 7.746 -1.719 -1.045 2.764 -1.607 -0.977 2.584 20 B 11 0.215 0.8061 0.5514 -0.085 -0.547 0.8328 0.9729 -0.2259 -0.0491 -0.1404 0.0559 0.0845 -18.845 7.504 11.341 -6.724 2.678 4.047 -6.286 2.503 3.783 21 C 13 -0.0326 0.7603 -0.6487 -0.0956 0.6437 0.7593 0.9949 0.0868 0.0517 -0.0107 -0.0023 0.013 -5.7 -1.219 6.919 -2.034 -0.435 2.469 -1.901 -0.407 2.308 22 H 1 -0.1236 -0.3664 0.9222 -0.0491 0.9305 0.3631 0.9911 4.0E-4 0.133 -0.0106 -0.0026 0.0131 -5.645 -1.362 7.007 -2.014 -0.486 2.5 -1.883 -0.454 2.337 23 H 1 0.8872 0.2311 -0.3993 0.4573 -0.5552 0.6947 0.0612 0.799 0.5983 -0.2948 -0.2824 0.5772 -39.559 -37.889 77.448 -14.116 -13.52 27.635 -13.196 -12.638 25.834 24 C 13 0.8651 0.2547 -0.4322 0.1105 0.7437 0.6594 -0.4893 0.6182 -0.6152 -0.037 -0.001 0.038 -19.747 -0.554 20.301 -7.046 -0.198 7.244 -6.587 -0.185 6.772 25 H 1 -0.2173 -0.5883 0.7789 0.9508 -0.308 0.0326 0.2207 0.7477 0.6263 -0.2238 -0.2002 0.424 16.194 14.485 -30.679 5.778 5.169 -10.947 5.402 4.832 -10.233 26 O 17 0.1299 0.7763 0.6168 0.0939 -0.6289 0.7718 0.9871 -0.0423 -0.1547 -0.0083 -0.0056 0.0139 -1.112 -0.748 1.86 -0.397 -0.267 0.664 -0.371 -0.249 0.62 27 C 13 -0.0432 -0.6542 0.7551 0.0093 0.7555 0.6551 0.999 -0.0353 0.0266 -0.0039 -0.0037 0.0076 -2.09 -1.951 4.042 -0.746 -0.696 1.442 -0.697 -0.651 1.348 28 H 1 -0.473 0.6533 -0.5912 0.2034 0.7339 0.6481 0.8573 0.1863 -0.48 -0.0035 -0.0028 0.0063 -1.88 -1.504 3.385 -0.671 -0.537 1.208 -0.627 -0.502 1.129 29 H 1 1.21988820e-01 -5.77905131e-01 -3.59761466e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 6 6 6 6 6 7 1 1 1 1 1 6 6 6 1 6 1 1 1 5 6 1 1 6 1 8 6 1 1 1 0.000013969 0.000013307 -0.000013226 -0.000015066 -0.000000988 -0.000001556 0.000006099 -0.000004162 0.000007128 0.000002183 0.000003817 -0.000001925 -0.000001220 0.000003842 -0.000006185 -0.000002332 -0.000020402 0.000025897 -0.000000595 0.000001527 0.000001043 -0.000000279 -0.000000788 -0.000000338 0.000001637 0.000000140 0.000000599 -0.000000224 -0.000000999 0.000000110 -0.000000040 0.000000160 -0.000000509 -0.000002355 -0.000009737 0.000005588 0.000001436 0.000000343 0.000010198 0.000004634 -0.000003203 -0.000001852 -0.000001072 0.000000558 -0.000000089 -0.000001179 0.000000916 0.000002794 0.000000755 -0.000000094 -0.000000859 0.000000756 0.000001116 -0.000000832 0.000000015 0.000000953 -0.000001969 -0.002106345 0.005878079 0.003881760 0.002100618 -0.005859580 -0.003900415 -0.000001775 -0.000002369 -0.000005325 0.000003680 0.000000738 0.000006532 0.000000486 -0.000009669 -0.000000549 -0.000001610 -0.000000383 -0.000001143 -0.000003580 0.000004345 -0.000005090 0.000004412 0.000005478 -0.000002151 -0.000002400 -0.000001247 0.000000651 -0.000001017 0.000000094 0.000000769 0.000000406 -0.000001794 0.000000945 0.005878079 0.001095545 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) 0.8060 0.8052 0.8051 open 1 1 1 -620.383149120930 -620.383149687099 -0.000000566169 -620.383149724739 -0.000000037640 -620.383149726501 -0.000000001761 -620.383149727368 -0.000000000867 -620.383149727455 -0.000000000087 -620.383149727500 -0.000000000045 -620.383149727502 -0.000000000002 -620.383149727515 -0.000000000013 -620.383149727514 0.000000000001 -620.383149727520 -0.000000000006 -620.383149728 11 0.8051 6.135403621896e+02 -3.302755178023e+03 1.136806604256e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145536794 LenY= 3145446353 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.8051 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) 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 C C C C C N H H H H H C C C H C H H H B C H H C H O C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 13 1 1 1 11 13 1 1 13 1 17 13 1 1 1 0.04097 -0.03822 0.06720 -0.03875 0.04182 -0.00097 -0.00564 -0.00366 0.00147 0.00151 -0.00372 -0.00576 -0.00896 -0.00107 -0.00006 0.00063 0.00013 -0.00028 -0.00038 0.05045 -0.03983 0.00336 0.00398 0.07060 -0.00547 0.03723 0.00143 0.00099 -0.00020 0.00106 46.05905 -42.96963 75.54307 -43.56083 47.01029 -0.31199 -25.19898 -16.37149 6.56852 6.72926 -16.62537 -6.47711 -10.07644 -1.20195 -0.24939 0.70934 0.57463 -1.26431 -1.69999 72.35999 -44.77318 15.02874 17.79712 79.37107 -24.47021 -22.56614 1.60481 4.44182 -0.89268 4.74330 16.43501 -15.33263 26.95564 -15.54359 16.77444 -0.11132 -8.99162 -5.84176 2.34381 2.40117 -5.93235 -2.31120 -3.59552 -0.42888 -0.08899 0.25311 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(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (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)|(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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (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)|(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)|(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)|(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)|(A)|(A) 0 2-A -620.3831497 0.805075 0. 0.751851 9.952E-9 1.233E-6 8.7387197,-7.4870961,-1.2516236,0.0761628,0.1156508,-3.3847279 C01 [X(C12H15B1N1O1)] -0.5873324 0.5899468 0.4522758 0.000000643 0.000001054 -0.000000198 -0.000000532 0.000000241 0.000000048 0.000000970 0.000000225 0.000000406 -0.000001008 -0.000000486 0.000000659 0.000001062 0.000000110 0.000001415 -0.000000829 -0.000001332 -0.000000868 -0.000000024 0.000000075 0.000000557 0.000000230 0.000000106 0.000000039 0.000000136 0.000000223 0.000000443 -0.000000165 -0.000000102 0.000000381 -0.000000062 -0.000000206 0.000000111 -0.000000534 0.000000475 -0.000000150 -0.000000117 0.000000082 -0.000000288 0.000000046 -0.000000077 -0.000000531 -0.000000011 -0.000000205 -0.000000263 -0.000000021 -0.000000240 -0.000000202 0.000000185 0.000000184 -0.000000072 0.000000095 -0.000000141 -0.000000497 0.000000193 0.000000149 -0.000000330 -0.000000132 0.000000447 0.000001604 0.000000218 0.000001052 0.000001695 -0.000000855 0.000001071 0.000000726 0.000000373 -0.000000940 -0.000000855 0.000000105 -0.000005499 -0.000007263 -0.000000551 0.000002603 0.000002026 0.000000693 0.000002347 0.000003047 -0.000000078 -0.000001314 -0.000000427 -0.000000028 0.000000369 -0.000000518 0.000000290 -0.000000090 -0.000000289 -0.000000291 -0.000000181 -0.000000405 184.94549999999998 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;21,27,24,26/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3/rA:30nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBC3HHC3HOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s21;s21;s24;s24;s26;s27;s27;s27;/rC:1.8939,.5856,-1.1016;3.1974,1.0177,-1.0889;4.0672,.6393,-.0501;3.5395,-.1931,.9524;2.2294,-.6041,.9024;1.3747,-.2272,-.1139;5.1052,.9707,-.0273;1.2027,.8569,-1.8978;3.5417,1.6537,-1.9063;4.1599,-.5351,1.7827;1.8004,-1.2599,1.6582;-.6302,-1.7919,.7626;-.9848,-.5335,-1.3663;-1.6187,-2.3263,.0167;-.3443,-2.2125,1.7318;-1.8269,-1.5812,-1.2485;-1.0079,.1332,-2.2331;-2.2159,-3.2053,.2813;-2.5836,-1.8784,-1.9828;-.092,-.5043,-.033;-.6285,1.0689,.9998;-.1965,1.8752,.3962;-.1005,.8421,1.9316;-2.0089,1.0092,1.0467;-2.5315,.341,1.743;-2.7509,1.6224,.1372;-4.0683,1.1468,-.043;-4.6084,1.1005,.9177;-4.578,1.8532,-.7083;-4.0523,.1486,-.5074; Gaussian 16 GINC-BERON02 GRUFOR coments ES64L-G16RevC.01 84 C1[X(C12H15BNO)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 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 0 184.94549999999998 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;21,27,24,26/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3/rA:30nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBC3HHC3HOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s21;s21;s24;s24;s26;s27;s27;s27;/rC:1.8939,.5856,-1.1016;3.1974,1.0177,-1.0889;4.0672,.6393,-.0501;3.5395,-.1931,.9524;2.2294,-.6041,.9024;1.3747,-.2272,-.1139;5.1052,.9707,-.0273;1.2027,.8569,-1.8978;3.5417,1.6537,-1.9063;4.1599,-.5351,1.7827;1.8004,-1.2599,1.6582;-.6302,-1.7919,.7626;-.9848,-.5335,-1.3663;-1.6187,-2.3263,.0167;-.3443,-2.2125,1.7318;-1.8269,-1.5812,-1.2485;-1.0079,.1332,-2.2331;-2.2159,-3.2053,.2813;-2.5836,-1.8784,-1.9828;-.092,-.5043,-.033;-.6285,1.0689,.9998;-.1965,1.8752,.3962;-.1005,.8421,1.9316;-2.0089,1.0092,1.0467;-2.5315,.341,1.743;-2.7509,1.6224,.1372;-4.0683,1.1468,-.043;-4.6084,1.1005,.9177;-4.578,1.8532,-.7083;-4.0523,.1486,-.5074; coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 1 1 11 12 1 1 12 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 1 1 3 0 1 1 0 1 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "26_OMe_TS.chk" Berny optimization. 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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 16 20 21 21 21 24 24 26 27 27 27 2 6 8 3 9 4 7 5 10 6 11 20 14 15 20 16 17 20 16 18 19 21 22 23 24 25 26 27 28 29 30 1.3733 1.3805 1.0888 1.4067 1.0914 1.4058 1.0899 1.374 1.0915 1.3804 1.0888 1.4948 1.3487 1.0945 1.6065 1.3493 1.0937 1.6048 1.483 1.0952 1.0955 1.9569 1.096 1.0948 1.3825 1.0975 1.3242 1.4121 1.1031 1.0961 1.1011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 16 16 17 12 12 16 13 13 14 6 6 6 12 12 13 20 20 20 22 22 23 21 21 25 24 26 26 26 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 26 27 27 27 27 27 27 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 15 20 20 17 20 20 16 18 18 14 19 19 12 13 21 13 21 21 22 23 24 23 24 24 25 26 26 27 28 29 30 29 30 30 122.3873 122.0683 115.5429 120.6033 118.4163 120.9789 116.9837 121.5038 121.5111 120.605 120.9742 118.4187 122.3782 122.05 115.568 117.0411 121.1238 121.1372 121.9325 106.8091 131.2289 121.9534 106.7855 131.2293 112.0648 125.7356 122.1996 112.1466 125.677 122.1758 120.2701 120.2822 98.541 102.1532 106.9253 107.4933 101.1071 98.6518 104.8879 115.5389 116.3623 116.3445 121.5496 121.0764 116.7998 117.0277 111.0907 107.1175 110.2156 109.1428 109.6574 109.5684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 20 20 14 14 14 15 15 15 17 17 20 20 16 16 16 17 17 17 12 12 18 18 6 6 6 12 12 12 13 13 13 20 20 22 22 23 23 21 25 24 24 24 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 24 24 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 20 20 20 20 20 20 14 14 14 14 20 20 20 20 20 20 16 16 16 16 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 26 26 27 27 27 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 12 13 21 12 13 21 16 18 16 18 6 13 21 6 13 21 14 19 14 19 6 12 21 6 12 21 13 19 13 19 22 23 24 22 23 24 22 23 24 25 26 25 26 25 26 27 27 28 29 30 0.068 179.6244 -179.475 0.0814 -0.3693 170.1628 179.2015 -10.2664 0.2038 179.7739 -179.3411 0.229 -0.1672 179.3064 -179.7373 -0.2637 -0.1436 179.114 -179.6304 -0.3728 0.4072 -170.1235 -178.8952 10.574 159.3245 30.7822 -85.302 -30.5315 -159.0738 84.842 179.7031 -0.4032 1.4697 -178.6366 -138.2595 -1.9617 110.8025 43.7341 -179.9681 -67.2038 -179.2539 1.0309 -1.0882 179.1966 138.1019 1.8109 -110.5298 -43.9676 179.7414 67.4008 -0.2604 179.4662 179.8415 -0.4318 53.1788 -65.1339 174.5401 178.5245 60.2118 -60.1142 -72.4107 169.2766 48.9506 78.9055 -92.1272 -170.3486 18.6187 -28.8733 160.094 157.9535 -13.4882 52.4351 171.5484 -69.3166 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.02064 0.00104 0.00275 0.00396 0.00763 0.00816 0.00928 0.01114 0.01351 0.01394 0.01516 0.01528 0.01674 0.01702 0.02003 0.02266 0.02277 0.02543 0.02752 0.02810 0.02876 0.03244 0.03563 0.03864 0.04487 0.05027 0.05980 0.06980 0.07215 0.08471 0.08612 0.08666 0.09163 0.09345 0.10647 0.10653 0.11292 0.11402 0.11846 0.12251 0.12470 0.12829 0.13827 0.14304 0.17390 0.17448 0.18799 0.19026 0.19122 0.19239 0.20103 0.20964 0.21014 0.21508 0.22673 0.23263 0.28503 0.29816 0.31036 0.33588 0.34119 0.35334 0.35496 0.35561 0.35587 0.35717 0.35738 0.35955 0.36105 0.36616 0.36658 0.37015 0.37618 0.37682 0.39161 0.40253 0.41161 0.42286 0.46212 0.47500 0.52226 0.53958 0.54878 0.57253 R22 D68 D67 A39 D69 1 0.69839 0.27588 -0.25216 -0.18446 0.17558 D66 A38 R25 R12 D38 Angle between quadratic step and forces= 55.55 degrees. 1 2 0.00003344 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.59516 2.60870 2.05746 2.65829 2.06252 2.65660 2.05962 2.59641 2.06259 2.60853 2.05744 2.82479 2.54874 2.06824 3.03578 2.54986 2.06685 3.03269 2.80249 2.06957 2.07021 3.69802 2.07112 2.06881 2.61250 2.07398 2.50245 2.66855 2.08446 2.07137 2.08081 2.13606 2.13049 2.01660 2.10492 2.06675 2.11148 2.04175 2.12064 2.12077 2.10495 2.11140 2.06680 2.13590 2.13017 2.01704 2.04275 2.11401 2.11424 2.12812 1.86417 2.29038 2.12849 1.86376 2.29038 1.95590 2.19450 2.13278 1.95733 2.19348 2.13237 2.09911 2.09932 1.71986 1.78291 1.86620 1.87611 1.76465 1.72180 1.83064 2.01654 2.03091 2.03059 2.12144 2.11318 2.03854 2.04252 1.93890 1.86955 1.92363 1.90490 1.91388 1.91233 0.00119 3.13504 -3.13243 0.00142 -0.00644 2.96990 3.12766 -0.17918 0.00356 3.13765 -3.13009 0.00400 -0.00292 3.12949 -3.13701 -0.00460 -0.00251 3.12613 -3.13514 -0.00651 0.00711 -2.96922 -3.12231 0.18455 2.78074 0.53725 -1.48880 -0.53288 -2.77636 1.48077 3.13641 -0.00704 0.02565 -3.11780 -2.41308 -0.03424 1.93387 0.76330 -3.14104 -1.17293 -3.12857 0.01799 -0.01899 3.12757 2.41033 0.03161 -1.92911 -0.76738 3.13708 1.17637 -0.00455 3.13228 3.13883 -0.00754 0.92814 -1.13680 3.04630 3.11584 1.05089 -1.04919 -1.26381 2.95443 0.85435 1.37716 -1.60792 -2.97314 0.32496 -0.50393 2.79417 2.75681 -0.23541 0.91516 2.99408 -1.20980 -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 0.00000 -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 -0.00000 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 -0.00000 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00004 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 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00000 0.00003 0.00000 0.00003 0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00008 -0.00004 0.00009 -0.00002 0.00009 -0.00002 -0.00001 -0.00011 0.00014 0.00014 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00004 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 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00000 0.00003 0.00000 0.00003 0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00008 -0.00004 0.00009 -0.00002 0.00009 -0.00002 -0.00001 -0.00011 0.00014 0.00014 0.00013 2.59516 2.60870 2.05746 2.65829 2.06252 2.65660 2.05962 2.59641 2.06259 2.60854 2.05744 2.82480 2.54874 2.06824 3.03578 2.54986 2.06685 3.03270 2.80249 2.06957 2.07021 3.69798 2.07112 2.06881 2.61250 2.07398 2.50244 2.66855 2.08446 2.07137 2.08081 2.13606 2.13049 2.01660 2.10493 2.06675 2.11148 2.04175 2.12064 2.12077 2.10496 2.11140 2.06680 2.13590 2.13017 2.01704 2.04275 2.11401 2.11424 2.12812 1.86417 2.29038 2.12849 1.86376 2.29038 1.95590 2.19450 2.13278 1.95733 2.19348 2.13237 2.09910 2.09931 1.71987 1.78291 1.86621 1.87612 1.76468 1.72179 1.83063 2.01654 2.03090 2.03060 2.12145 2.11319 2.03854 2.04251 1.93889 1.86955 1.92363 1.90490 1.91389 1.91233 0.00119 3.13504 -3.13243 0.00142 -0.00644 2.96987 3.12765 -0.17922 0.00356 3.13765 -3.13009 0.00400 -0.00292 3.12949 -3.13701 -0.00460 -0.00251 3.12613 -3.13514 -0.00651 0.00711 -2.96919 -3.12231 0.18458 2.78074 0.53728 -1.48878 -0.53291 -2.77637 1.48075 3.13642 -0.00703 0.02564 -3.11781 -2.41305 -0.03423 1.93389 0.76332 -3.14104 -1.17292 -3.12857 0.01799 -0.01899 3.12757 2.41030 0.03160 -1.92913 -0.76741 3.13707 1.17634 -0.00454 3.13228 3.13884 -0.00753 0.92816 -1.13679 3.04631 3.11586 1.05090 -1.04918 -1.26379 2.95445 0.85436 1.37724 -1.60796 -2.97305 0.32494 -0.50384 2.79415 2.75680 -0.23553 0.91531 2.99422 -1.20967 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000212 0.000033 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.274371e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 16 20 21 21 21 24 24 26 27 27 27 2 6 8 3 9 4 7 5 10 6 11 20 14 15 20 16 17 20 16 18 19 21 22 23 24 25 26 27 28 29 30 1.3733 1.3805 1.0888 1.4067 1.0914 1.4058 1.0899 1.374 1.0915 1.3804 1.0888 1.4948 1.3487 1.0945 1.6065 1.3493 1.0937 1.6048 1.483 1.0952 1.0955 1.9569 1.096 1.0948 1.3825 1.0975 1.3242 1.4121 1.1031 1.0961 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 16 16 17 12 12 16 13 13 14 6 6 6 12 12 13 20 20 20 22 22 23 21 21 25 24 26 26 26 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 26 27 27 27 27 27 27 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 15 20 20 17 20 20 16 18 18 14 19 19 12 13 21 13 21 21 22 23 24 23 24 24 25 26 26 27 28 29 30 29 30 30 122.3873 122.0683 115.5429 120.6033 118.4163 120.9789 116.9837 121.5038 121.5111 120.605 120.9742 118.4187 122.3782 122.05 115.568 117.0411 121.1238 121.1372 121.9325 106.8091 131.2289 121.9534 106.7855 131.2293 112.0648 125.7356 122.1996 112.1466 125.677 122.1758 120.2701 120.2822 98.541 102.1532 106.9253 107.4933 101.1071 98.6518 104.8879 115.5389 116.3623 116.3445 121.5496 121.0764 116.7998 117.0277 111.0907 107.1175 110.2156 109.1428 109.6574 109.5684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 20 20 14 14 14 15 15 15 17 17 20 20 16 16 16 17 17 17 12 12 18 18 6 6 6 12 12 12 13 13 13 20 20 22 22 23 23 21 25 24 24 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 24 24 26 26 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 20 20 20 20 20 20 14 14 14 14 20 20 20 20 20 20 16 16 16 16 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 26 26 27 27 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 12 13 21 12 13 21 16 18 16 18 6 13 21 6 13 21 14 19 14 19 6 12 21 6 12 21 13 19 13 19 22 23 24 22 23 24 22 23 24 25 26 25 26 25 26 27 27 28 29 0.068 179.6244 -179.475 0.0814 -0.3693 170.1628 179.2015 -10.2664 0.2038 179.7739 -179.3411 0.229 -0.1672 179.3064 -179.7373 -0.2637 -0.1436 179.114 -179.6304 -0.3728 0.4072 -170.1235 -178.8952 10.574 159.3245 30.7822 -85.302 -30.5315 -159.0738 84.842 179.7031 -0.4032 1.4697 -178.6366 -138.2595 -1.9617 110.8025 43.7341 -179.9681 -67.2038 -179.2539 1.0309 -1.0882 179.1966 138.1019 1.8109 -110.5298 -43.9676 179.7414 67.4008 -0.2604 179.4662 179.8415 -0.4318 53.1788 -65.1339 174.5401 178.5245 60.2118 -60.1142 -72.4107 169.2766 48.9506 78.9055 -92.1272 -170.3486 18.6187 -28.8733 160.094 157.9535 -13.4882 52.4351 171.5484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 300 A 285 A 285 480 300 54 53 932.0477430841 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0226812345 0.000000 1.373298 0.000000 2.414896 1.406707 0.000000 2.744625 2.397858 1.405813 0.000000 2.354520 2.744514 2.414711 1.373961 0.000000 1.380463 2.412995 2.829229 2.413394 1.380376 0.000000 3.408090 2.183814 1.089901 2.183081 3.408068 3.919128 0.000000 1.088760 2.158479 3.415676 3.832322 3.321120 2.094569 4.329160 0.000000 2.122198 1.091436 2.179587 3.403321 3.835170 3.383255 2.538039 2.471021 0.000000 3.835315 3.403463 2.178761 1.091473 2.122847 3.383670 2.537207 4.922286 4.333786 0.000000 3.321280 3.832166 3.415225 2.158884 1.088752 2.094769 4.328831 4.181315 4.922085 2.471449 0.000000 3.936840 5.096289 5.351328 4.469710 3.099606 2.690009 6.414918 4.177758 6.033243 5.056152 2.644360 0.000000 3.099857 4.469170 5.350721 5.095190 3.934813 2.688741 6.414336 2.645876 5.056120 6.031878 4.175198 2.498346 0.000000 4.697648 5.966502 6.413166 5.659756 4.307914 3.658364 7.488896 4.664585 6.794708 6.302293 3.939750 1.348733 2.351327 0.000000 4.568014 5.561824 5.547018 4.446284 3.146240 3.209821 6.551721 4.998846 6.579078 4.806664 2.347885 1.094467 3.581528 2.139734 0.000000 4.308202 5.658864 6.411468 5.963934 4.694077 3.656588 7.487171 3.942597 6.302284 6.791440 4.659300 2.349719 1.349327 1.483016 3.388027 0.000000 3.147305 4.447036 5.547829 5.561687 4.566711 3.208976 6.552678 2.350105 4.808112 6.578687 4.996911 3.580900 1.093730 3.388728 4.654298 2.139861 0.000000 5.759670 7.001059 7.373486 6.530557 5.187735 4.681643 8.434069 5.739083 7.845110 7.073502 4.670193 2.178037 3.371816 1.095167 2.567564 2.264872 4.350515 0.000000 5.186084 6.527309 7.369330 6.996243 5.754378 4.678370 8.429661 4.671693 7.071102 7.839489 5.732231 3.370569 2.178311 2.264905 4.350204 1.095508 2.567414 2.649985 0.000000 2.504675 3.775087 4.313588 3.775652 2.504765 1.494816 5.402502 2.646988 4.622755 4.623452 2.648082 1.606464 1.604833 2.377594 2.469041 2.376318 2.466864 3.450420 3.449316 0.000000 3.318420 4.359210 4.830772 4.355105 3.313005 2.633031 5.825850 3.434341 5.116458 5.110230 3.428770 2.870652 2.879760 3.670717 3.373992 3.676135 3.386896 4.615749 4.626545 1.956909 0.000000 2.876778 3.802479 4.461525 4.306323 3.505420 2.673678 5.394952 2.873508 4.395933 5.168162 3.925457 3.710832 3.086969 4.451867 4.302874 4.160492 3.256673 5.468377 5.044523 2.420130 1.095989 0.000000 3.639187 4.475533 4.619299 3.908952 2.929012 2.739255 5.563618 4.045171 5.352953 4.479921 2.847200 2.930022 3.681075 4.001260 3.070730 4.354962 4.320949 4.855897 5.374883 2.381713 1.094769 1.853182 0.000000 4.475069 5.627263 6.185350 5.677931 4.537257 3.784722 7.194859 4.359795 6.320179 6.401605 4.475896 3.134966 3.041577 3.512623 3.690427 3.465711 3.539230 4.288484 4.224499 2.670377 1.382478 2.111411 2.110223 0.000000 5.266456 6.426319 6.844468 6.145483 4.926034 4.362226 7.864496 5.240824 7.205860 6.748594 4.619016 3.020860 3.581192 3.305692 3.362111 3.624987 4.263071 3.848727 4.337094 3.133676 2.168765 3.101645 2.489236 1.097503 0.000000 4.917648 6.103328 6.891104 6.597633 5.508681 4.528118 7.884807 4.511994 6.616146 7.424337 5.597756 4.067658 3.166575 4.109490 4.799979 3.610614 3.297528 4.859382 4.096053 3.408970 2.356867 2.579919 3.294426 1.324237 2.066077 0.000000 6.081363 7.341680 8.151271 7.788698 6.604536 5.614129 9.175212 5.595330 7.851152 8.594439 6.567151 4.594100 3.752669 4.250443 5.319974 3.730831 3.897395 4.741079 3.888343 4.305447 3.595194 3.964118 4.442415 2.333938 2.490151 1.412135 0.000000 6.828067 8.059999 8.741587 8.250019 7.047099 6.214840 9.760379 6.461851 8.643218 8.961399 6.869714 4.921065 4.584459 4.636062 5.460864 4.429543 4.881232 4.966868 4.624589 4.886431 3.980882 4.509701 4.627763 2.604317 2.360462 2.081316 1.103050 0.000000 6.606625 7.829449 8.754820 8.534596 7.414432 6.333723 9.747241 5.985371 8.210082 9.394708 7.481723 5.571009 4.363557 5.172142 6.356704 4.433442 4.246060 5.669894 4.418904 5.112549 4.373981 4.518705 5.295291 3.223791 3.533300 2.026522 1.096124 1.791976 0.000000 5.991742 7.324687 8.147127 7.738371 6.481768 5.454153 9.206874 5.481771 7.867077 8.552860 6.397440 4.133919 3.257678 3.510240 4.933274 2.914387 3.499463 3.904247 2.905601 4.041654 3.852387 4.320295 4.695343 2.707629 2.722913 2.069106 1.101115 1.801759 1.795116 0.000000 C12H15BNO(2) 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 0 184.94549999999998 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;21,27,24,26/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3/rA:30nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBC3HHC3HOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s21;s21;s24;s24;s26;s27;s27;s27;/rC:1.8976,-.5654,1.1096;3.2028,-.9923,1.1027;4.0723,-.6206,.0613;3.5425,.1997,-.9499;2.2307,.6059,-.9055;1.3763,.2355,.1134;5.1118,-.948,.0431;1.2065,-.8316,1.9077;3.5487,-1.6188,1.9268;4.1626,.5361,-1.7828;1.8,1.2525,-1.6683;-.6338,1.7834,-.7809;-.9859,.5445,1.3599;-1.6254,2.3211,-.0415;-.3485,2.1956,-1.7538;-1.8321,1.5876,1.2308;-1.0075,-.1136,2.2331;-2.2258,3.1951,-.3154;-2.5909,1.8889,1.9612;-.0914,.5059,.028;-.6203,-1.0796,-.9899;-.1857,-1.8781,-.3779;-.092,-.8598,-1.9233;-2.0008,-1.0259,-1.039;-2.5253,-.3667,-1.7426;-2.7414,-1.6331,-.1245;-4.061,-1.1612,.0494;-4.6001,-1.1266,-.9123;-4.5687,-1.863,.7211;-4.0496,-.1584,.504; 1.1435641 0.3722931 0.3400865 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 300 300 300 300 300 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -620.383149727522 -620.383149728 1 0.8051 6.135403622493e+02 -3.302755178138e+03 1.136806604311e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145536794 LenY= 3145446353 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.8051 Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9032 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 90 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.66D-14 1.08D-09 XBig12= 5.50D+02 1.97D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.66D-14 1.08D-09 XBig12= 5.56D+01 1.22D+00. 90 vectors produced by pass 2 Test12= 2.66D-14 1.08D-09 XBig12= 1.85D+00 2.62D-01. 90 vectors produced by pass 3 Test12= 2.66D-14 1.08D-09 XBig12= 4.74D-02 3.43D-02. 90 vectors produced by pass 4 Test12= 2.66D-14 1.08D-09 XBig12= 6.58D-04 4.02D-03. 90 vectors produced by pass 5 Test12= 2.66D-14 1.08D-09 XBig12= 7.33D-06 4.46D-04. 90 vectors produced by pass 6 Test12= 2.66D-14 1.08D-09 XBig12= 7.65D-08 2.55D-05. 57 vectors produced by pass 7 Test12= 2.66D-14 1.08D-09 XBig12= 6.90D-10 2.11D-06. 14 vectors produced by pass 8 Test12= 2.66D-14 1.08D-09 XBig12= 5.23D-12 1.95D-07. 3 vectors produced by pass 9 Test12= 2.66D-14 1.08D-09 XBig12= 4.61D-14 1.83D-08. 1 vectors produced by pass 10 Test12= 2.66D-14 1.08D-09 XBig12= 4.81D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 705 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 482.267 1.537 128.086 31.260 -9.257 133.947 316.995 -7.519 148.711 8.120 -14.763 158.611 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 C C C C C N H H H H H C C C H C H H H B C H H C H O C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 13 1 1 1 11 13 1 1 13 1 17 13 1 1 1 0.04097 -0.03822 0.06720 -0.03875 0.04182 -0.00097 -0.00564 -0.00366 0.00147 0.00151 -0.00372 -0.00576 -0.00896 -0.00107 -0.00006 0.00063 0.00013 -0.00028 -0.00038 0.05045 -0.03983 0.00336 0.00398 0.07060 -0.00547 0.03723 0.00143 0.00099 -0.00020 0.00106 46.05902 -42.96962 75.54303 -43.56079 47.01024 -0.31196 -25.19897 -16.37148 6.56852 6.72925 -16.62536 -6.47720 -10.07634 -1.20186 -0.24936 0.70924 0.57461 -1.26433 -1.69996 72.35998 -44.77321 15.02876 17.79712 79.37116 -24.47024 -22.56616 1.60481 4.44181 -0.89269 4.74330 16.43500 -15.33263 26.95563 -15.54357 16.77442 -0.11132 -8.99162 -5.84175 2.34381 2.40117 -5.93234 -2.31123 -3.59549 -0.42885 -0.08898 0.25307 0.20503 -0.45114 -0.60659 25.81984 -15.97619 5.36263 6.35046 28.32160 -8.73159 -8.05217 0.57264 1.58495 -0.31853 1.69253 15.36364 -14.33312 25.19844 -14.53032 15.68093 -0.10406 -8.40547 -5.46094 2.19102 2.24464 -5.54562 -2.16056 -3.36110 -0.40090 -0.08318 0.23658 0.19167 -0.42173 -0.56705 24.13669 -14.93473 5.01305 5.93648 26.47537 -8.16239 -7.52726 0.53531 1.48163 -0.29777 1.58219 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 -0.104844 0.051534 -0.150496 0.049209 -0.108633 -0.110195 0.025039 -0.000892 0.005495 0.003800 -0.009873 -0.000107 -0.003642 0.001138 -0.000107 0.002205 0.001070 -0.000089 0.000548 -0.008615 0.067561 0.011110 0.010797 -0.210254 -0.013778 -0.131596 0.009874 0.005679 0.003152 0.002746 0.131468 -0.060439 0.195800 -0.056112 0.131632 0.126559 -0.004298 -0.004969 -0.003875 -0.001760 0.003999 0.005563 0.000119 0.002830 0.000803 -0.000387 -0.002212 0.001420 -0.000657 0.017944 -0.064793 -0.005340 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C1[X(C12H15BNO)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 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 0 184.94549999999998 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;21,27,24,26/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3/rA:30nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBC3HHC3HOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s21;s21;s24;s24;s26;s27;s27;s27;/rC:1.8939,.5856,-1.1016;3.1974,1.0177,-1.0889;4.0672,.6393,-.0501;3.5395,-.1931,.9524;2.2294,-.6041,.9024;1.3747,-.2272,-.1139;5.1052,.9707,-.0273;1.2027,.8569,-1.8978;3.5417,1.6537,-1.9063;4.1599,-.5351,1.7827;1.8004,-1.2599,1.6582;-.6302,-1.7919,.7626;-.9848,-.5335,-1.3663;-1.6187,-2.3263,.0167;-.3443,-2.2125,1.7318;-1.8269,-1.5812,-1.2485;-1.0079,.1332,-2.2331;-2.2159,-3.2053,.2813;-2.5836,-1.8784,-1.9828;-.092,-.5043,-.033;-.6285,1.0689,.9998;-.1965,1.8752,.3962;-.1005,.8421,1.9316;-2.0089,1.0092,1.0467;-2.5315,.341,1.743;-2.7509,1.6224,.1372;-4.0683,1.1468,-.043;-4.6084,1.1005,.9177;-4.578,1.8532,-.7083;-4.0523,.1486,-.5074; chk=26_OMe_TS.chk Mem=24000MB NProc=24 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 1 1 11 12 1 1 12 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 1 1 3 0 1 1 0 1 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "26_OMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 765 A 675 A 675 1020 765 54 53 932.0477430841 30 30 30 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0226812345 0.000000 1.373298 0.000000 2.414896 1.406707 0.000000 2.744625 2.397858 1.405813 0.000000 2.354520 2.744514 2.414711 1.373961 0.000000 1.380463 2.412995 2.829229 2.413394 1.380376 0.000000 3.408090 2.183814 1.089901 2.183081 3.408068 3.919128 0.000000 1.088760 2.158479 3.415676 3.832322 3.321120 2.094569 4.329160 0.000000 2.122198 1.091436 2.179587 3.403321 3.835170 3.383255 2.538039 2.471021 0.000000 3.835315 3.403463 2.178761 1.091473 2.122847 3.383670 2.537207 4.922286 4.333786 0.000000 3.321280 3.832166 3.415225 2.158884 1.088752 2.094769 4.328831 4.181315 4.922085 2.471449 0.000000 3.936840 5.096289 5.351328 4.469710 3.099606 2.690009 6.414918 4.177758 6.033243 5.056152 2.644360 0.000000 3.099857 4.469170 5.350721 5.095190 3.934813 2.688741 6.414336 2.645876 5.056120 6.031878 4.175198 2.498346 0.000000 4.697648 5.966502 6.413166 5.659756 4.307914 3.658364 7.488896 4.664585 6.794708 6.302293 3.939750 1.348733 2.351327 0.000000 4.568014 5.561824 5.547018 4.446284 3.146240 3.209821 6.551721 4.998846 6.579078 4.806664 2.347885 1.094467 3.581528 2.139734 0.000000 4.308202 5.658864 6.411468 5.963934 4.694077 3.656588 7.487171 3.942597 6.302284 6.791440 4.659300 2.349719 1.349327 1.483016 3.388027 0.000000 3.147305 4.447036 5.547829 5.561687 4.566711 3.208976 6.552678 2.350105 4.808112 6.578687 4.996911 3.580900 1.093730 3.388728 4.654298 2.139861 0.000000 5.759670 7.001059 7.373486 6.530557 5.187735 4.681643 8.434069 5.739083 7.845110 7.073502 4.670193 2.178037 3.371816 1.095167 2.567564 2.264872 4.350515 0.000000 5.186084 6.527309 7.369330 6.996243 5.754378 4.678370 8.429661 4.671693 7.071102 7.839489 5.732231 3.370569 2.178311 2.264905 4.350204 1.095508 2.567414 2.649985 0.000000 2.504675 3.775087 4.313588 3.775652 2.504765 1.494816 5.402502 2.646988 4.622755 4.623452 2.648082 1.606464 1.604833 2.377594 2.469041 2.376318 2.466864 3.450420 3.449316 0.000000 3.318420 4.359210 4.830772 4.355105 3.313005 2.633031 5.825850 3.434341 5.116458 5.110230 3.428770 2.870652 2.879760 3.670717 3.373992 3.676135 3.386896 4.615749 4.626545 1.956909 0.000000 2.876778 3.802479 4.461525 4.306323 3.505420 2.673678 5.394952 2.873508 4.395933 5.168162 3.925457 3.710832 3.086969 4.451867 4.302874 4.160492 3.256673 5.468377 5.044523 2.420130 1.095989 0.000000 3.639187 4.475533 4.619299 3.908952 2.929012 2.739255 5.563618 4.045171 5.352953 4.479921 2.847200 2.930022 3.681075 4.001260 3.070730 4.354962 4.320949 4.855897 5.374883 2.381713 1.094769 1.853182 0.000000 4.475069 5.627263 6.185350 5.677931 4.537257 3.784722 7.194859 4.359795 6.320179 6.401605 4.475896 3.134966 3.041577 3.512623 3.690427 3.465711 3.539230 4.288484 4.224499 2.670377 1.382478 2.111411 2.110223 0.000000 5.266456 6.426319 6.844468 6.145483 4.926034 4.362226 7.864496 5.240824 7.205860 6.748594 4.619016 3.020860 3.581192 3.305692 3.362111 3.624987 4.263071 3.848727 4.337094 3.133676 2.168765 3.101645 2.489236 1.097503 0.000000 4.917648 6.103328 6.891104 6.597633 5.508681 4.528118 7.884807 4.511994 6.616146 7.424337 5.597756 4.067658 3.166575 4.109490 4.799979 3.610614 3.297528 4.859382 4.096053 3.408970 2.356867 2.579919 3.294426 1.324237 2.066077 0.000000 6.081363 7.341680 8.151271 7.788698 6.604536 5.614129 9.175212 5.595330 7.851152 8.594439 6.567151 4.594100 3.752669 4.250443 5.319974 3.730831 3.897395 4.741079 3.888343 4.305447 3.595194 3.964118 4.442415 2.333938 2.490151 1.412135 0.000000 6.828067 8.059999 8.741587 8.250019 7.047099 6.214840 9.760379 6.461851 8.643218 8.961399 6.869714 4.921065 4.584459 4.636062 5.460864 4.429543 4.881232 4.966868 4.624589 4.886431 3.980882 4.509701 4.627763 2.604317 2.360462 2.081316 1.103050 0.000000 6.606625 7.829449 8.754820 8.534596 7.414432 6.333723 9.747241 5.985371 8.210082 9.394708 7.481723 5.571009 4.363557 5.172142 6.356704 4.433442 4.246060 5.669894 4.418904 5.112549 4.373981 4.518705 5.295291 3.223791 3.533300 2.026522 1.096124 1.791976 0.000000 5.991742 7.324687 8.147127 7.738371 6.481768 5.454153 9.206874 5.481771 7.867077 8.552860 6.397440 4.133919 3.257678 3.510240 4.933274 2.914387 3.499463 3.904247 2.905601 4.041654 3.852387 4.320295 4.695343 2.707629 2.722913 2.069106 1.101115 1.801759 1.795116 0.000000 C12H15BNO(2) 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 0 184.94549999999998 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,6;21,27,24,26/E:(2,3)(4,5)(6,7)(8,9);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3/rA:30nC3C3C3C3C3NHHHHHC3C3C3HC3HHHBC3HHC3HOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;;s21;s21;s21;s24;s24;s26;s27;s27;s27;/rC:1.8976,-.5654,1.1096;3.2028,-.9923,1.1027;4.0723,-.6206,.0613;3.5425,.1997,-.9499;2.2307,.6059,-.9055;1.3763,.2355,.1134;5.1118,-.948,.0431;1.2065,-.8316,1.9077;3.5487,-1.6188,1.9268;4.1626,.5361,-1.7828;1.8,1.2525,-1.6683;-.6338,1.7834,-.7809;-.9859,.5445,1.3599;-1.6254,2.3211,-.0415;-.3485,2.1956,-1.7538;-1.8321,1.5876,1.2308;-1.0075,-.1136,2.2331;-2.2258,3.1951,-.3154;-2.5909,1.8889,1.9612;-.0914,.5059,.028;-.6203,-1.0796,-.9899;-.1857,-1.8781,-.3779;-.092,-.8598,-1.9233;-2.0008,-1.0259,-1.039;-2.5253,-.3667,-1.7426;-2.7414,-1.6331,-.1245;-4.061,-1.1612,.0494;-4.6001,-1.1266,-.9123;-4.5687,-1.863,.7211;-4.0496,-.1584,.504; 1.1435641 0.3722931 0.3400865 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 759 758 759 759 759 MxSgAt= 30 MxSgA2= 30. 1 open 1 1 1 -620.738221408436 -620.892691506897 -0.154470098461 -621.052491245749 -0.159799738851 -621.052694452114 -0.000203206365 -621.052729978934 -0.000035526820 -621.052737342430 -0.000007363496 -621.052737921402 -0.000000578972 -621.052738040906 -0.000000119505 -621.052738101940 -0.000000061033 -621.052738143997 -0.000000042058 -621.052738167628 -0.000000023630 -621.052738175619 -0.000000007992 -621.052738177307 -0.000000001688 -621.052738178130 -0.000000000823 -621.052738178703 -0.000000000573 -621.052738179036 -0.000000000334 -621.052738179129 -0.000000000093 -621.052738179149 -0.000000000020 -621.052738179 18 0.8034 6.175950619993e+02 -3.308037333887e+03 1.137364471859e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144531884 LenY= 3143945894 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.8034 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 C C C C C N H H H H H C C C H C H H H B C H H C H O C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 13 1 1 1 11 13 1 1 13 1 17 13 1 1 1 0.01284 -0.02081 0.02380 -0.02102 0.01319 -0.00555 -0.00557 -0.00359 0.00139 0.00143 -0.00364 -0.00495 -0.00681 -0.00123 -0.00006 -0.00028 0.00016 -0.00028 -0.00041 0.03687 -0.02111 0.00340 0.00409 0.02280 -0.00552 0.01920 0.00155 0.00089 -0.00019 0.00100 14.43353 -23.39920 26.75757 -23.63511 14.82492 -1.79367 -24.87496 -16.06389 6.22426 6.38467 -16.25271 -5.56452 -7.65104 -1.37878 -0.28879 -0.31266 0.71079 -1.27204 -1.83962 52.88867 -23.72680 15.18094 18.28694 25.62847 -24.67872 -11.63992 1.73691 3.97698 -0.85698 4.48665 5.15024 -8.34942 9.54777 -8.43359 5.28990 -0.64003 -8.87601 -5.73200 2.22097 2.27821 -5.79937 -1.98556 -2.73008 -0.49198 -0.10305 -0.11157 0.25363 -0.45389 -0.65642 18.87199 -8.46631 5.41694 6.52523 9.14487 -8.80598 -4.15341 0.61977 1.41908 -0.30579 1.60095 4.81451 -7.80513 8.92537 -7.88382 4.94506 -0.59830 -8.29739 -5.35834 2.07619 2.12970 -5.42132 -1.85612 -2.55211 -0.45991 -0.09633 -0.10429 0.23709 -0.42431 -0.61363 17.64176 -7.91441 5.06381 6.09987 8.54874 -8.23193 -3.88266 0.57937 1.32658 -0.28586 1.49658 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 -0.107512 0.051387 -0.156754 0.049140 -0.111242 -0.119080 0.023878 -0.001038 0.005524 0.003897 -0.009829 0.000215 -0.003581 0.000996 -0.000180 0.002419 0.001090 -0.000074 0.000599 -0.010010 0.068010 0.010875 0.010797 -0.216339 -0.014370 -0.135262 0.009897 0.005591 0.003070 0.002703 0.135358 -0.060551 0.203012 -0.056368 0.134311 0.136655 -0.003274 -0.004278 -0.003931 -0.001905 0.004185 0.005448 0.000014 0.002761 0.000783 -0.000500 -0.002164 0.001354 -0.000701 0.019987 -0.065384 -0.005125 -0.003744 0.199467 0.008539 0.107237 -0.005092 -0.002752 -0.002094 -0.001351 -0.027846 0.009164 -0.046259 0.007227 -0.023069 -0.017575 -0.020604 0.005316 -0.001594 -0.001993 0.005644 -0.005663 0.003567 -0.003757 -0.000603 -0.001919 0.001074 -0.001280 0.000102 -0.009978 -0.002626 -0.005750 -0.007053 0.016873 0.005832 0.028025 -0.004804 -0.002839 -0.000976 -0.001352 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 0.087487 -0.034631 0.134431 -0.040655 0.085114 0.004394 -0.009312 0.010013 -0.001238 -0.003955 -0.003784 0.013156 0.000190 0.001933 -0.000290 0.007280 0.000598 -0.000994 -0.000330 0.010678 -0.038932 0.002839 -0.000874 0.038868 -0.012950 0.081901 -0.001042 -0.000388 0.001292 -0.002147 0.051369 -0.027246 0.087576 -0.017381 0.057039 -0.000716 0.003333 -0.013273 -0.003102 0.002019 0.012757 0.001649 0.006486 0.001520 0.001216 0.006247 -0.001188 0.000399 -0.001283 0.009292 -0.023971 -0.000316 0.004215 0.033124 0.018419 0.075161 -0.001903 0.000436 -0.002800 -0.003077 0.168136 -0.068193 0.264669 -0.074068 0.172327 0.138000 0.013339 -0.000397 -0.000931 -0.002588 -0.007713 0.006909 0.002684 0.002209 -0.002035 0.008264 0.000612 -0.000092 0.001652 0.029963 -0.083751 0.003786 0.003062 0.309453 -0.006530 0.241899 -0.001010 0.000047 -0.000359 0.001159 0.7786 -0.4912 0.3904 -0.5708 -0.2959 0.7659 0.2607 0.8192 0.5108 -0.1369 -0.1311 0.268 -18.377 -17.59 35.968 -6.557 -6.277 12.834 -6.13 -5.868 11.998 1 C 13 0.2562 0.8203 0.5114 0.3254 -0.5713 0.7534 0.9102 -0.0266 -0.4133 -0.1139 0.0491 0.0648 -15.281 6.589 8.692 -5.453 2.351 3.101 -5.097 2.198 2.899 2 C 13 -0.1395 -0.4978 0.856 0.9528 -0.303 -0.021 0.2698 0.8127 0.5165 -0.2144 -0.2014 0.4159 -28.776 -27.03 55.806 -10.268 -9.645 19.913 -9.599 -9.016 18.615 3 C 13 0.2544 0.8139 0.5224 -0.5762 -0.3063 0.7577 0.7767 -0.4938 0.391 -0.1166 0.0504 0.0662 -15.649 6.761 8.888 -5.584 2.413 3.172 -5.22 2.255 2.965 4 C 13 0.9122 -0.0262 -0.409 0.3185 -0.5829 0.7475 0.258 0.8121 0.5234 -0.1393 -0.1332 0.2724 -18.687 -17.869 36.556 -6.668 -6.376 13.044 -6.233 -5.96 12.194 5 C 13 0.9909 -0.0767 0.1108 -0.1343 -0.5002 0.8554 0.0102 0.8625 0.506 -0.1195 -0.0982 0.2177 -4.609 -3.786 8.395 -1.645 -1.351 2.995 -1.537 -1.263 2.8 6 N 14 -0.1418 -0.4971 0.856 0.2688 0.8129 0.5166 0.9527 -0.3033 -0.0184 -0.0289 0.0021 0.0268 -15.42 1.133 14.288 -5.502 0.404 5.098 -5.144 0.378 4.766 7 H 1 0.7135 -0.561 0.4197 0.2619 0.7692 0.5829 -0.6498 -0.306 0.6958 -0.0167 -0.0012 0.0179 -8.919 -0.625 9.544 -3.183 -0.223 3.406 -2.975 -0.208 3.184 8 H 1 0.2445 0.8432 0.4787 0.2484 -0.5317 0.8097 0.9373 -0.079 -0.3395 -0.0048 -0.0019 0.0068 -2.571 -1.032 3.603 -0.917 -0.368 1.286 -0.858 -0.344 1.202 9 H 1 0.2318 0.7977 0.5567 -0.5155 -0.3846 0.7657 0.8249 -0.4645 0.3221 -0.0049 -0.0021 0.0069 -2.593 -1.095 3.688 -0.925 -0.391 1.316 -0.865 -0.365 1.23 10 H 1 0.8674 -0.026 -0.497 0.2801 0.851 0.4443 0.4114 -0.5246 0.7454 -0.017 -0.0011 0.0181 -9.084 -0.58 9.664 -3.241 -0.207 3.448 -3.03 -0.194 3.224 11 H 1 -0.5921 0.6306 -0.5018 -0.5496 0.1394 0.8237 0.5894 0.7635 0.264 -0.0124 -0.0056 0.018 -1.664 -0.751 2.415 -0.594 -0.268 0.862 -0.555 -0.25 0.805 12 C 13 0.8357 0.1637 -0.5242 -0.2876 0.9436 -0.1638 0.4678 0.2876 0.8357 -0.0076 -5.0E-4 0.0081 -1.021 -0.068 1.09 -0.364 -0.024 0.389 -0.341 -0.023 0.364 13 C 13 -0.1765 -0.2403 0.9545 0.8355 -0.5492 0.0162 0.5203 0.8004 0.2977 -0.0046 -2.0E-4 0.0048 -0.616 -0.033 0.649 -0.22 -0.012 0.232 -0.206 -0.011 0.217 14 C 13 -0.375 0.4756 0.7957 0.8629 0.4928 0.1121 -0.3388 0.7286 -0.5952 -0.0024 -2.0E-4 0.0026 -1.277 -0.1 1.377 -0.456 -0.036 0.491 -0.426 -0.033 0.459 15 H 1 0.0499 -0.6963 0.716 0.7846 -0.4162 -0.4595 0.618 0.5847 0.5256 -0.0095 -0.0051 0.0146 -1.278 -0.685 1.962 -0.456 -0.244 0.7 -0.426 -0.228 0.654 16 C 13 -0.2386 0.9404 -0.2422 0.6636 0.3399 0.6664 0.709 -0.0017 -0.7052 -0.0025 2.0E-4 0.0023 -1.319 0.108 1.211 -0.471 0.039 0.432 -0.44 0.036 0.404 17 H 1 -0.3455 -0.0928 0.9338 0.8155 0.4627 0.3477 -0.4643 0.8817 -0.0842 -0.0014 -5.0E-4 0.0019 -0.757 -0.25 1.006 -0.27 -0.089 0.359 -0.252 -0.083 0.336 18 H 1 -0.2247 0.7159 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(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)|(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)|(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)|(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)|(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)|(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)|(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) GINC-BERON02 GRUFOR 2024-06-18T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.01 State=2-A HF=-621.0527382 S2=0.803376 S2-1=0. 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