Gaussian 16 GINC-IRENE3269 ZOUBRITL MeQHBiPrTS1 init ES64L-G16RevC.01 15-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(ModRedundant,MaxStep=15) wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 160.92739999999998 0 1 AuxInfo=1/0/N:15,16,24,25,1,2,14,23,4,8,7,6,5/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,12.2/rA:33nCC3HC3NN2NB4HHHHHCCCHHHHHHCCCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s1;s1;s8;s14;s14;s15;s15;s15;s16;s16;s16;s8;s23;s23;s24;s24;s24;s25;s25;s25;s14;s23;/rC:1.5854,-.2228,-.036;-.3136,-1.7626,.612;.3319,-2.5793,.8877;-1.6784,-1.608,.6171;.1901,-.5832,.1559;-.7643,.2843,-.123;-1.8698,-.3445,.1575;-3.1224,-2.2634,.9382;-3.1675,-.462,.2629;-3.8703,-1.1241,.5384;2.0442,-.9013,-.7546;1.6144,.7946,-.4184;2.1122,-.275,.9166;-3.5352,-3.4079,-.1596;-3.5068,-2.8032,-1.5759;-2.504,-4.5535,-.1303;-4.2487,-2.0047,-1.6826;-2.5267,-2.3809,-1.8203;-3.732,-3.569,-2.3291;-2.4713,-5.0566,.8392;-2.7541,-5.31,-.8854;-1.4951,-4.1924,-.3562;-3.4718,-2.3329,2.5384;-4.9811,-2.248,2.824;-2.8176,-1.1492,3.2757;-5.4135,-1.3388,2.3921;-5.5336,-3.0993,2.4256;-5.1626,-2.2169,3.9062;-3.0952,-1.1547,4.3373;-1.7252,-1.1849,3.2198;-3.1388,-.1889,2.8563;-4.5068,-3.8305,-.0108;-3.0904,-3.2358,2.9676; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBiPr_TS1.log nprocshared=64 mem=60GB chk=MeQHBiPr_TS1_init.chk # opt=(ModRedundant,MaxStep=15) wb97xd/genecp scrf=(solvent=toluene,pc 1/6=300,8=15,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=15,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=15,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBiPr TS1 init Add virtual bond connecting atoms H10 and H9 Dist= 1.90D+00. The following ModRedundant input section has been read: B 7 9 F B 9 10 F B 8 10 F 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 R32 R33 R34 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 14 14 15 15 15 16 16 16 23 23 23 24 24 24 25 25 25 5 11 12 13 3 4 5 7 8 6 7 9 10 14 23 10 15 16 32 17 18 19 20 21 22 24 25 33 26 27 28 29 30 31 1.4538 1.0896 1.0873 1.0898 1.0768 1.3735 1.3612 1.358 1.618 1.3195 1.3023 1.3073 1.4203 1.6388 1.6394 1.0041 1.5402 1.5416 1.07 1.0952 1.0948 1.0975 1.0928 1.0977 1.0951 1.5384 1.5404 1.07 1.0955 1.0903 1.0978 1.0973 1.0944 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|Frozen|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 14 8 8 8 8 15 15 16 14 14 14 17 17 18 14 14 14 20 20 21 8 8 8 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 23 14 23 23 9 15 16 32 16 32 32 17 18 19 18 19 19 20 21 22 21 22 22 24 25 33 25 33 33 26 27 28 27 28 28 29 30 31 30 31 31 109.6797 107.6993 109.6744 109.8454 110.065 109.8404 132.8461 121.4071 105.7459 104.0956 147.3444 108.5574 127.8923 120.2191 111.8886 104.5378 113.7318 95.1156 112.0093 113.648 103.827 101.3364 124.7925 103.7456 109.7069 109.7425 114.2922 107.2689 107.4393 108.136 111.3011 111.9101 110.6917 107.6659 107.6348 107.4395 112.2706 110.2832 111.5473 107.4424 107.8935 107.1778 112.8265 110.1249 110.5664 106.5851 108.7729 107.7659 111.0908 112.7205 110.286 107.6937 107.4568 107.3711 110.594 111.991 111.4487 107.5658 107.484 107.5501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 14 23 4 4 4 10 10 10 23 23 23 4 4 4 10 10 10 14 14 14 8 8 8 16 16 16 32 32 32 8 8 8 15 15 15 32 32 32 8 8 8 25 25 25 33 33 33 8 8 8 24 24 24 33 33 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 23 10 14 23 7 7 4 9 9 9 15 16 32 15 16 32 15 16 32 24 25 33 24 25 33 24 25 33 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 60.1663 -119.852 179.6776 -0.3407 -60.8203 119.1614 179.8253 0.5644 0.1737 -179.0871 0.1206 -179.8624 179.8213 -0.1617 -0.1422 179.4371 179.8595 -72.9833 75.1068 0.6157 107.773 -104.137 -179.9097 0.0748 0.0455 -0.6648 -114.8394 114.7191 -56.2967 61.3207 -177.0227 45.1544 162.7719 -75.5716 159.8324 -82.5501 39.1064 150.4488 31.4973 -87.4878 49.6673 -69.2842 171.7307 -66.1886 174.8599 55.8748 -63.173 57.3508 177.167 177.6771 -61.7991 58.0171 61.6161 -177.8601 -58.044 62.041 -178.1788 -59.2022 -178.832 -59.0518 59.9248 -63.2328 56.5474 175.524 -56.4288 64.5454 -175.4641 64.5598 -174.466 -54.4755 -179.496 -58.5218 61.4687 176.6532 -63.3834 57.1511 53.9532 173.9165 -65.549 -62.6642 57.2992 177.8337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 12 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00231 0.00235 0.00257 0.00265 0.00325 0.00526 0.00900 0.01153 0.01639 0.02156 0.02280 0.02343 0.02567 0.02825 0.03426 0.04335 0.04609 0.04820 0.04933 0.05008 0.05260 0.05281 0.05309 0.05316 0.05406 0.05426 0.05440 0.05444 0.07611 0.07855 0.08371 0.09977 0.15235 0.15799 0.15919 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16011 0.16019 0.16077 0.16198 0.16313 0.16459 0.17146 0.17406 0.18186 0.19974 0.21781 0.22845 0.23468 0.23882 0.24979 0.25078 0.28440 0.28493 0.28669 0.29233 0.33884 0.33931 0.33950 0.33982 0.34061 0.34164 0.34203 0.34223 0.34254 0.34326 0.34431 0.34812 0.34844 0.34857 0.35123 0.35187 0.36428 0.37170 0.37613 0.37777 0.47087 0.47886 0.57034 0.59991 0.64574 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -4.76595667e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.74656 2.06140 2.05651 2.06149 2.03719 2.59965 2.57564 2.57017 3.05121 2.50104 2.46557 2.47042 2.68393 3.05611 3.05670 1.89743 2.89649 2.90394 2.07730 2.07143 2.07378 2.07329 2.06986 2.07340 2.07578 2.89718 2.89873 2.08509 2.07424 2.06884 2.07352 2.07318 2.07013 2.07453 1.91541 1.87874 1.91567 1.91763 1.91830 1.91770 2.31891 2.11955 1.84473 1.81621 2.57347 1.89344 2.23403 2.09348 1.95568 1.81977 1.98839 1.66248 2.00392 2.01383 1.81674 1.81142 2.07406 1.81115 1.98138 1.91740 1.88603 1.92372 1.87557 1.87597 1.94508 1.93812 1.95186 1.87171 1.88014 1.87317 1.95100 1.95012 1.93427 1.88002 1.87539 1.86920 1.96940 1.97232 1.84550 1.92298 1.87595 1.87073 1.93170 1.95271 1.95014 1.87362 1.87386 1.87805 1.95304 1.95152 1.93039 1.88012 1.87308 1.87184 1.05343 -2.08838 3.13993 -0.00188 -1.05652 2.08486 3.13943 -0.01773 -0.00033 3.12570 0.00168 -3.13971 -3.14149 0.00031 0.00026 -3.13250 -3.13648 -1.24850 1.26228 -0.01081 1.87717 -1.89524 -3.14156 -0.00015 -0.00008 0.00998 -2.03616 2.06534 -0.78122 1.38161 -2.85976 1.01147 -3.10889 -1.06707 3.01426 -1.10610 0.93572 3.00651 0.81028 -1.23082 1.21310 -0.98313 -3.02423 -0.79254 -2.98877 1.25332 -0.98956 1.09601 -3.09522 3.13424 -1.06337 1.02858 1.09496 -3.10265 -1.01069 1.03675 -3.13799 -1.05483 -3.05039 -0.94195 1.14122 -1.01136 1.09709 -3.10293 -1.04833 1.04040 -3.13567 1.17420 -3.02025 -0.91313 -3.07613 -0.98740 1.11972 -3.10016 -0.98917 1.09565 0.96210 3.07310 -1.12527 -1.07400 1.03699 3.12180 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00001 0.00001 -0.00057 0.00046 -0.00000 -0.00000 0.00021 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00002 0.00003 0.00006 -0.00009 -0.00000 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-0.00001 0.00025 0.00017 0.00022 0.00015 0.00015 0.00006 -0.00004 -0.00007 -0.00006 0.00012 0.00008 0.00010 -0.00012 -0.00006 -0.00006 -0.00014 -0.00015 -0.00021 -0.00030 -0.00033 -0.00029 -0.00037 -0.00040 -0.00036 -0.00028 -0.00031 -0.00026 -0.00040 -0.00039 -0.00040 -0.00033 -0.00032 -0.00033 -0.00039 -0.00038 -0.00038 -0.00009 -0.00008 -0.00009 -0.00012 -0.00011 -0.00012 -0.00012 -0.00011 -0.00012 -0.00003 -0.00002 -0.00004 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00015 -0.00014 -0.00013 -0.00012 -0.00012 -0.00010 -0.00011 -0.00010 -0.00009 -0.00014 -0.00013 -0.00012 -0.00017 -0.00016 -0.00016 -0.00018 -0.00017 -0.00017 2.74656 2.06140 2.05651 2.06149 2.03719 2.59966 2.57564 2.57016 3.05123 2.50103 2.46558 2.47042 2.68393 3.05608 3.05669 1.89743 2.89651 2.90394 2.07731 2.07143 2.07378 2.07329 2.06986 2.07339 2.07578 2.89718 2.89874 2.08510 2.07424 2.06883 2.07352 2.07318 2.07013 2.07453 1.91542 1.87874 1.91565 1.91763 1.91831 1.91770 2.31891 2.11955 1.84473 1.81621 2.57343 1.89348 2.23403 2.09348 1.95568 1.81977 1.98839 1.66241 2.00396 2.01377 1.81673 1.81149 2.07409 1.81127 1.98135 1.91747 1.88602 1.92368 1.87558 1.87598 1.94507 1.93810 1.95186 1.87173 1.88014 1.87317 1.95104 1.95010 1.93424 1.88002 1.87539 1.86922 1.96945 1.97234 1.84545 1.92293 1.87596 1.87076 1.93169 1.95276 1.95012 1.87361 1.87386 1.87805 1.95303 1.95154 1.93037 1.88012 1.87308 1.87184 1.05407 -2.08766 3.14059 -0.00114 -1.05587 2.08558 3.13923 -0.01777 -0.00049 3.12569 0.00193 -3.13953 -3.14127 0.00046 0.00041 -3.13244 -3.13651 -1.24857 1.26222 -0.01068 1.87725 -1.89514 3.14150 -0.00021 -0.00014 0.00984 -2.03631 2.06513 -0.78152 1.38128 -2.86005 1.01110 -3.10929 -1.06743 3.01398 -1.10641 0.93545 3.00611 0.80989 -1.23121 1.21277 -0.98345 -3.02456 -0.79293 -2.98915 1.25293 -0.98965 1.09593 -3.09531 3.13412 -1.06348 1.02846 1.09484 -3.10276 -1.01082 1.03672 -3.13802 -1.05486 -3.05045 -0.94200 1.14116 -1.01141 1.09704 -3.10299 -1.04848 1.04026 -3.13579 1.17408 -3.02036 -0.91323 -3.07624 -0.98750 1.11963 -3.10030 -0.98930 1.09552 0.96193 3.07293 -1.12544 -1.07418 1.03682 3.12164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001410 0.000375 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.220821e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 14 14 15 15 15 16 16 16 23 23 23 24 24 24 25 25 25 5 11 12 13 3 4 5 7 8 6 7 9 10 14 23 10 15 16 32 17 18 19 20 21 22 24 25 33 26 27 28 29 30 31 1.4534 1.0908 1.0883 1.0909 1.078 1.3757 1.363 1.3601 1.6146 1.3235 1.3047 1.3073 1.4203 1.6172 1.6175 1.0041 1.5328 1.5367 1.0993 1.0962 1.0974 1.0971 1.0953 1.0972 1.0985 1.5331 1.5339 1.1034 1.0976 1.0948 1.0973 1.0971 1.0955 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 14 8 8 8 8 15 15 16 14 14 14 17 17 18 14 14 14 20 20 21 8 8 8 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 23 14 23 23 9 15 16 32 16 32 32 17 18 19 18 19 19 20 21 22 21 22 22 24 25 33 25 33 33 26 27 28 27 28 28 29 30 31 30 31 31 109.7447 107.644 109.7599 109.8721 109.9108 109.8763 132.8636 121.4411 105.6952 104.0609 147.4491 108.4861 128.0005 119.9475 112.052 104.2654 113.9265 95.2533 114.8163 115.3842 104.0914 103.7868 118.8349 103.7714 113.5249 109.8591 108.0616 110.2211 107.4623 107.485 111.4447 111.0459 111.8331 107.2411 107.724 107.3248 111.784 111.7337 110.8253 107.7174 107.4518 107.0974 112.8386 113.0055 105.7396 110.1785 107.4841 107.1851 110.6783 111.8823 111.7346 107.3504 107.3642 107.6041 111.9007 111.814 110.6031 107.723 107.3194 107.2486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 14 23 4 4 4 10 10 10 23 23 23 4 4 4 10 10 10 14 14 14 8 8 8 16 16 16 32 32 32 8 8 8 15 15 15 32 32 32 8 8 8 25 25 25 33 33 33 8 8 8 24 24 24 33 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 23 10 14 23 7 7 4 9 9 9 15 16 32 15 16 32 15 16 32 24 25 33 24 25 33 24 25 33 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 60.3571 -119.6555 179.9047 -0.1079 -60.534 119.4535 179.8763 -1.0156 -0.0187 179.0894 0.0962 -179.892 -179.994 0.0178 0.0149 -179.479 -179.7068 -71.5338 72.3233 -0.6191 107.5539 -108.589 180.0021 -0.0086 -0.0043 0.5717 -116.6631 118.3354 -44.7606 79.1602 -163.8523 57.9531 -178.1261 -61.1386 172.7043 -63.3749 53.6127 172.2603 46.4257 -70.5207 69.5053 -56.3293 -173.2756 -45.4093 -171.2439 71.8097 -56.6976 62.7969 -177.3428 179.5787 -60.9268 58.9335 62.7366 -177.7689 -57.9085 59.4012 -179.7939 -60.4372 -174.7744 -53.9695 65.3872 -57.9464 62.8585 -177.7848 -60.0651 59.6106 -179.6605 67.2769 -173.0474 -52.3185 -176.2494 -56.5736 64.1552 -177.6263 -56.6753 62.7759 55.1244 176.0755 -64.4734 -61.5359 59.4151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.92739999999998 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ 1.99622 0.66118 0.60513 0.75552 0.75127 0.57355 0.15043 0.35711 0.34772 0.00656 0.01125 0.00569 0.01289 0.00530 1.99611 0.68117 0.75616 0.68210 0.63548 0.43884 0.21723 0.17459 0.39930 0.00491 0.00743 0.00742 0.01188 0.01713 0.52403 0.27682 0.00353 0.00584 0.00325 1.99688 0.68967 0.79948 0.67360 0.56217 0.50854 0.12032 0.10082 0.31363 0.00519 0.00748 0.00906 0.01828 0.00873 1.99700 0.78743 0.81540 0.81388 0.87373 0.72729 0.30922 0.31194 0.53325 0.00717 0.00997 0.01110 0.01835 0.01836 1.99730 0.84007 0.68867 0.88926 0.74999 0.83050 0.15052 0.38879 0.44074 0.00839 0.01557 0.00962 0.01223 0.02552 1.99732 0.80690 0.85050 0.81120 0.77690 0.83010 0.38864 0.33948 0.51265 0.00698 0.00886 0.00837 0.01685 0.01482 1.99706 0.52696 0.46184 0.42831 0.60180 0.29295 0.10614 0.16426 0.16117 0.01593 0.00877 0.01162 0.01175 0.01132 0.39682 0.28390 0.02007 0.00816 0.00322 0.53704 0.61131 0.00452 0.00208 0.00105 0.52566 0.28406 0.00228 0.00402 0.00468 0.52265 0.27691 0.00140 0.00683 0.00288 0.52566 0.28420 0.00295 0.00229 0.00574 1.99710 0.64273 0.69167 0.69368 0.69177 0.57743 0.30213 0.26766 0.25250 0.01010 0.00377 0.00687 0.00937 0.00480 1.99649 0.64983 0.69980 0.70180 0.69494 0.59968 0.34421 0.34220 0.29287 0.00769 0.00511 0.00840 0.00712 0.00437 1.99655 0.64924 0.69573 0.69338 0.70491 0.60344 0.33325 0.30417 0.34886 0.00736 0.00173 0.00929 0.01028 0.00412 0.52682 0.35586 0.00316 0.00576 0.00235 0.52607 0.36651 0.00655 0.00240 0.00237 0.52777 0.36111 0.00295 0.00432 0.00390 0.52656 0.35087 0.00251 0.00261 0.00620 0.52706 0.35750 0.00271 0.00434 0.00415 0.52671 0.36812 0.00657 0.00224 0.00240 1.99713 0.64290 0.66687 0.67004 0.73771 0.57947 0.24472 0.25125 0.33089 0.00682 0.00515 0.00656 0.00674 0.00978 1.99651 0.64959 0.69373 0.70309 0.70047 0.60003 0.29189 0.34409 0.34059 0.00855 0.00544 0.00467 0.00564 0.00830 1.99650 0.64980 0.70266 0.69565 0.69779 0.59997 0.34086 0.31124 0.32641 0.01191 0.00182 0.00481 0.00685 0.00728 0.52573 0.35678 0.00388 0.00448 0.00286 0.52703 0.35331 0.00243 0.00555 0.00342 0.52795 0.36334 0.00230 0.00238 0.00652 0.52782 0.36121 0.00246 0.00230 0.00641 0.52734 0.36195 0.00644 0.00251 0.00241 0.52548 0.35909 0.00360 0.00501 0.00263 0.53039 0.36838 0.00663 0.00271 0.00275 0.52826 0.37705 0.00374 0.00485 0.00360 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C H C N N N B H H H H H C C C H H H H H H C C C H H H H H H H H -0.239820 -0.029753 0.186524 0.186140 -0.234096 -0.047184 -0.369570 0.200122 0.287812 -0.155987 0.179299 0.189337 0.179157 -0.151583 -0.354497 -0.362309 0.106056 0.096104 0.099954 0.111243 0.104247 0.093960 -0.156023 -0.352580 -0.353561 0.106265 0.108271 0.097511 0.099794 0.099343 0.104184 0.089138 0.082503 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.388032 -0.369855 -0.359589 -0.336641 -0.316343 0.047984 0.113249 0.119739 0.169672 0.178073 1.175522 1.407173 1.341600 1.394627 1.353286 2.029145 1.614351 1.285778 0.951023 0.985566 5.401589236525D+02 6.2478 0.4611 -0.6909 6.3027 -90.7746 -88.2686 -88.0856 -9.7783 3.8480 0.7957 -1.7317 0.7743 0.9574 -9.7783 3.8480 0.7957 593.5293 468.8258 -190.5537 207.9527 181.8559 -78.0386 198.2798 157.3607 -60.6601 -8.1610 -4356.7537 -2825.4561 -1448.5067 -1519.0064 721.0020 -1464.4729 323.3545 671.8897 330.4509 -1230.6070 -990.0789 -705.3598 145.5704 232.2964 -491.9218 0 -543.8883534 7.804E-9 1.209E-4 -1.2874759,0.5757088,0.7117671,-7.2699481,2.8608854,0.5916071 C01 [X(C9H20B1N3)] 2.4580594 0.1814071 -0.2718189 -0.000001100 0.000000131 -0.000007647 0.000002857 0.000000394 0.000007862 0.000000845 0.000003496 0.000005674 -0.000006118 0.000014290 -0.000010170 -0.000003565 0.000003311 0.000000081 0.000002743 -0.000001377 -0.000007371 -0.000632298 -0.000037085 0.000075833 0.000235436 -0.000420451 0.000115690 0.000738139 0.000139332 -0.000110566 -0.000346337 0.000302548 -0.000077177 -0.000001397 0.000005858 -0.000006574 -0.000001432 0.000003946 0.000003908 -0.000001559 -0.000003877 -0.000003106 0.000003034 -0.000004520 0.000011220 0.000001265 0.000000876 -0.000002730 0.000000969 -0.000002482 -0.000002853 -0.000001636 -0.000000886 0.000000839 -0.000001974 -0.000001119 0.000000831 -0.000000371 -0.000000988 0.000000460 0.000004223 -0.000002521 -0.000002294 -0.000000456 0.000000488 -0.000000147 0.000000493 0.000002031 0.000000487 0.000000135 0.000002958 -0.000002459 0.000002729 -0.000000698 0.000001833 -0.000000341 0.000000622 0.000002437 0.000000721 -0.000000963 0.000001570 -0.000002249 0.000002075 0.000003314 0.000002864 -0.000001192 0.000001851 0.000001095 -0.000000221 0.000000192 -0.000000674 0.000000654 0.000000527 0.000000141 -0.000001059 -0.000000044 -0.000000815 -0.000000340 0.000001941 0.000004632 -0.000003230 -0.000003413 160.92739999999998 AuxInfo=1/0/N:15,16,24,25,1,2,14,23,4,8,7,6,5/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,12.2/rA:33nCC3HC3NN2NB4HHHHHCCCHHHHHHCCCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s1;s1;s8;s14;s14;s15;s15;s15;s16;s16;s16;s8;s23;s23;s24;s24;s24;s25;s25;s25;s14;s23;/rC:1.6964,-.2026,-.1601;-.2363,-1.6835,.5336;.387,-2.5285,.778;-1.5957,-1.4785,.5817;.2967,-.5161,.0746;-.6334,.3948,-.164;-1.7527,-.2,.145;-3.0534,-2.0895,.9117;-3.0509,-.2706,.2822;-3.7687,-.9108,.5705;2.107,-.8854,-.9052;1.7482,.8205,-.5275;2.2554,-.2906,.7725;-3.5829,-3.1916,-.1468;-3.3636,-2.7899,-1.6096;-2.9195,-4.5485,.1366;-3.8357,-1.8269,-1.8358;-2.2942,-2.6887,-1.8344;-3.7741,-3.5343,-2.3031;-3.1379,-4.9041,1.1493;-3.255,-5.3198,-.5678;-1.8275,-4.4768,.0411;-3.379,-2.2968,2.4825;-4.836,-2.6983,2.7402;-3.0065,-1.0792,3.3378;-5.5223,-1.9266,2.3684;-5.0959,-3.6358,2.238;-5.0383,-2.8283,3.8108;-3.1958,-1.2547,4.404;-1.9501,-.8113,3.2263;-3.5976,-.2031,3.0408;-4.6649,-3.3154,.0026;-2.741,-3.1344,2.8123; Gaussian 16 GINC-IRENE3269 ZOUBRITL MeQHBiPr TS1 rough ES64L-G16RevC.01 15-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # opt=(calcfc,ts,maxstep=10,noeigentest,nofreeze) freq wb97xd/genecpscrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.92739999999998 AuxInfo=1/0/N:15,16,24,25,1,2,14,23,4,8,7,6,5/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,12.2/rA:33nCC3HC3NN2NB4HHHHHCCCHHHHHHCCCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s1;s1;s8;s14;s14;s15;s15;s15;s16;s16;s16;s8;s23;s23;s24;s24;s24;s25;s25;s25;s14;s23;/rC:1.6964,-.2026,-.1601;-.2363,-1.6835,.5336;.387,-2.5285,.778;-1.5957,-1.4785,.5817;.2967,-.5161,.0746;-.6334,.3948,-.164;-1.7527,-.2,.145;-3.0534,-2.0895,.9117;-3.0509,-.2706,.2822;-3.7687,-.9108,.5705;2.107,-.8854,-.9052;1.7482,.8205,-.5275;2.2554,-.2906,.7725;-3.5829,-3.1916,-.1468;-3.3636,-2.7899,-1.6096;-2.9195,-4.5485,.1366;-3.8357,-1.8269,-1.8358;-2.2942,-2.6887,-1.8344;-3.7741,-3.5343,-2.3031;-3.1379,-4.9041,1.1493;-3.255,-5.3198,-.5678;-1.8275,-4.4768,.0411;-3.379,-2.2968,2.4825;-4.836,-2.6983,2.7402;-3.0065,-1.0792,3.3378;-5.5223,-1.9266,2.3684;-5.0959,-3.6358,2.238;-5.0383,-2.8283,3.8108;-3.1958,-1.2547,4.404;-1.9501,-.8113,3.2263;-3.5976,-.2031,3.0408;-4.6649,-3.3154,.0026;-2.741,-3.1344,2.8123; nprocshared=64 mem=60GB oldchk=MeQHBiPr_TS1_init.chk chk=MeQHBiPr_TS1_rough.chk # opt=(calcfc,ts,maxstep=10,noeigentest,nofreeze) freq wb97xd/genecp s 1/5=1,6=300,8=10,10=4,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/28=1,96=20/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=10,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=10,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBiPr TS1 rough Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBiPr_TS1_rough.chk" Charge = 0 Multiplicity = 1 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 R32 R33 R34 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 14 14 15 15 15 16 16 16 23 23 23 24 24 24 25 25 25 5 11 12 13 3 4 5 7 8 6 7 9 10 14 23 10 15 16 32 17 18 19 20 21 22 24 25 33 26 27 28 29 30 31 1.4534 1.0908 1.0883 1.0909 1.078 1.3757 1.363 1.3601 1.6146 1.3235 1.3047 1.3073 1.4203 1.6172 1.6175 1.0041 1.5328 1.5367 1.0993 1.0962 1.0974 1.0971 1.0953 1.0972 1.0985 1.5331 1.5339 1.1034 1.0976 1.0948 1.0973 1.0971 1.0955 1.0978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A53 A54 A55 A56 A57 A58 A59 A60 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 14 8 8 8 8 15 15 16 14 14 14 17 17 18 14 14 14 20 20 21 8 8 8 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 23 14 23 23 9 15 16 32 16 32 32 17 18 19 18 19 19 20 21 22 21 22 22 24 25 33 25 33 33 26 27 28 27 28 28 29 30 31 30 31 31 109.7447 107.644 109.7599 109.8721 109.9108 109.8763 132.8636 121.4411 105.6952 104.0609 147.4491 108.4861 128.0005 119.9475 112.052 104.2654 113.9265 95.2533 114.8163 115.3842 104.0914 103.7868 118.8349 103.7714 113.5249 109.8591 108.0616 110.2211 107.4623 107.485 111.4447 111.0459 111.8331 107.2411 107.724 107.3248 111.784 111.7337 110.8253 107.7174 107.4518 107.0974 112.8386 113.0055 105.7396 110.1785 107.4841 107.1851 110.6783 111.8823 111.7346 107.3504 107.3642 107.6041 111.9007 111.814 110.6031 107.723 107.3194 107.2486 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D75 D76 D77 D78 D79 D80 D81 D82 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 14 23 4 4 4 10 10 10 23 23 23 4 4 4 10 10 10 14 14 14 8 8 8 16 16 16 32 32 32 8 8 8 15 15 15 32 32 32 8 8 8 25 25 25 33 33 33 8 8 8 24 24 24 33 33 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 23 10 14 23 7 7 4 9 9 9 15 16 32 15 16 32 15 16 32 24 25 33 24 25 33 24 25 33 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 60.3571 -119.6555 179.9047 -0.1079 -60.534 119.4535 179.8763 -1.0156 -0.0187 179.0894 0.0962 -179.892 -179.994 0.0178 0.0149 -179.479 -179.7068 -71.5338 72.3233 -0.6191 107.5539 -108.589 -179.9979 -0.0086 -0.0043 0.5717 -116.6631 118.3354 -44.7606 79.1602 -163.8523 57.9531 -178.1261 -61.1386 172.7043 -63.3749 53.6127 172.2603 46.4257 -70.5207 69.5053 -56.3293 -173.2756 -45.4093 -171.2439 71.8097 -56.6976 62.7969 -177.3428 179.5787 -60.9268 58.9335 62.7366 -177.7689 -57.9085 59.4012 -179.7939 -60.4372 -174.7744 -53.9695 65.3872 -57.9464 62.8585 -177.7848 -60.0651 59.6106 -179.6605 67.2769 -173.0474 -52.3185 -176.2494 -56.5736 64.1552 -177.6263 -56.6753 62.7759 55.1244 176.0755 -64.4734 -61.5359 59.4151 178.8662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05324 0.00021 0.00209 0.00259 0.00280 0.00320 0.00347 0.00400 0.00529 0.00608 0.00954 0.01573 0.02252 0.02714 0.03005 0.03318 0.03877 0.03986 0.04111 0.04145 0.04409 0.04669 0.04677 0.04694 0.04702 0.04754 0.04775 0.04803 0.04842 0.04970 0.05584 0.06115 0.06148 0.06157 0.07753 0.10443 0.10949 0.11938 0.12045 0.12275 0.12380 0.12610 0.12638 0.12870 0.13289 0.13682 0.13789 0.14308 0.14876 0.15034 0.15113 0.15241 0.16092 0.17048 0.17244 0.17991 0.18005 0.18255 0.18977 0.19916 0.21408 0.23471 0.24944 0.28421 0.28772 0.29182 0.30138 0.30169 0.31450 0.32296 0.33011 0.33345 0.33441 0.33512 0.33551 0.33691 0.33753 0.33878 0.33961 0.34408 0.34467 0.34611 0.34669 0.35111 0.35309 0.36247 0.38240 0.38582 0.41341 0.46762 0.49535 0.56987 0.60048 5.077535614e-14 0.00000000e+00 Linear search 1 2 0.00002796 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.74652 2.06160 2.05650 2.06131 2.03722 2.59958 2.57555 2.57031 3.05052 2.50109 2.46561 2.47284 2.69472 3.05551 3.05614 1.89310 2.89648 2.90406 2.07726 2.07140 2.07375 2.07327 2.06985 2.07336 2.07576 2.89718 2.89873 2.08515 2.07422 2.06882 2.07350 2.07315 2.07010 2.07450 1.91653 1.87882 1.91447 1.91760 1.91829 1.91775 2.31896 2.11962 1.84461 1.81666 2.57170 1.89477 2.23407 2.09357 1.95553 1.82024 1.98774 1.66137 2.00482 2.01436 1.81566 1.81021 2.07481 1.80755 1.98155 1.91685 1.88624 1.92372 1.87573 1.87599 1.94505 1.93809 1.95175 1.87175 1.88021 1.87324 1.95107 1.94994 1.93428 1.88003 1.87544 1.86923 1.96970 1.97259 1.84478 1.92302 1.87600 1.87075 1.93164 1.95282 1.95003 1.87366 1.87389 1.87805 1.95291 1.95157 1.93033 1.88017 1.87314 1.87187 1.09375 -2.04146 -3.10228 0.04569 -1.01612 2.13185 3.13877 -0.01637 -0.00010 3.12794 0.00823 -3.13933 -3.13570 -0.00008 0.00025 -3.13363 -3.13802 -1.25162 1.26256 -0.01030 1.87611 -1.89290 3.13639 0.00022 -0.00029 0.00916 -2.03730 2.06444 -0.77920 1.38332 -2.85820 1.01195 -3.10871 -1.06704 3.01283 -1.10783 0.93384 3.00460 0.80784 -1.23297 1.21294 -0.98381 -3.02462 -0.79086 -2.98761 1.25476 -0.99002 1.09556 -3.09568 3.13438 -1.06323 1.02872 1.09498 -3.10263 -1.01068 1.03694 -3.13786 -1.05476 -3.05037 -0.94199 1.14111 -1.01113 1.09726 -3.10283 -1.04906 1.03975 -3.13632 1.17410 -3.02027 -0.91316 -3.07616 -0.98735 1.11977 -3.09974 -0.98874 1.09611 0.96189 3.07289 -1.12545 -1.07431 1.03669 3.12154 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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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0.00010 0.00007 0.00010 0.00007 0.00010 0.00000 -0.00002 -0.00000 -0.00002 0.00002 -0.00000 0.00002 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00007 0.00010 0.00007 0.00010 0.00007 0.00010 0.00000 -0.00002 -0.00000 -0.00002 0.00002 -0.00000 0.00002 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.74652 2.06160 2.05650 2.06131 2.03722 2.59958 2.57555 2.57031 3.05052 2.50109 2.46561 2.47284 2.69472 3.05551 3.05614 1.89310 2.89648 2.90406 2.07726 2.07140 2.07375 2.07327 2.06985 2.07337 2.07576 2.89718 2.89873 2.08515 2.07422 2.06882 2.07350 2.07315 2.07010 2.07450 1.91653 1.87881 1.91447 1.91760 1.91829 1.91775 2.31896 2.11962 1.84461 1.81666 2.57170 1.89477 2.23407 2.09357 1.95553 1.82024 1.98774 1.66137 2.00481 2.01436 1.81566 1.81021 2.07481 1.80755 1.98155 1.91685 1.88624 1.92372 1.87573 1.87599 1.94505 1.93809 1.95175 1.87175 1.88021 1.87324 1.95107 1.94994 1.93428 1.88003 1.87544 1.86923 1.96970 1.97259 1.84478 1.92302 1.87600 1.87075 1.93164 1.95282 1.95003 1.87366 1.87389 1.87805 1.95291 1.95157 1.93033 1.88017 1.87314 1.87187 1.09382 -2.04136 -3.10221 0.04579 -1.01606 2.13194 3.13877 -0.01639 -0.00010 3.12793 0.00825 -3.13933 -3.13568 -0.00008 0.00025 -3.13362 -3.13801 -1.25160 1.26258 -0.01030 1.87611 -1.89290 3.13637 0.00022 -0.00029 0.00916 -2.03730 2.06444 -0.77920 1.38332 -2.85820 1.01195 -3.10871 -1.06704 3.01283 -1.10783 0.93384 3.00460 0.80785 -1.23297 1.21295 -0.98381 -3.02462 -0.79086 -2.98761 1.25476 -0.99002 1.09556 -3.09568 3.13438 -1.06323 1.02872 1.09498 -3.10263 -1.01068 1.03694 -3.13786 -1.05476 -3.05037 -0.94199 1.14111 -1.01113 1.09726 -3.10283 -1.04906 1.03976 -3.13631 1.17410 -3.02027 -0.91316 -3.07616 -0.98734 1.11977 -3.09974 -0.98874 1.09611 0.96189 3.07289 -1.12545 -1.07431 1.03670 3.12154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000184 0.000028 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.711648e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 14 14 15 15 15 16 16 16 23 23 23 24 24 24 25 25 25 5 11 12 13 3 4 5 7 8 6 7 9 10 14 23 10 15 16 32 17 18 19 20 21 22 24 25 33 26 27 28 29 30 31 1.4534 1.091 1.0883 1.0908 1.078 1.3756 1.3629 1.3601 1.6143 1.3235 1.3047 1.3086 1.426 1.6169 1.6172 1.0018 1.5328 1.5368 1.0992 1.0961 1.0974 1.0971 1.0953 1.0972 1.0984 1.5331 1.5339 1.1034 1.0976 1.0948 1.0972 1.0971 1.0954 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 14 8 8 8 8 15 15 16 14 14 14 17 17 18 14 14 14 20 20 21 8 8 8 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 23 14 23 23 9 15 16 32 16 32 32 17 18 19 18 19 19 20 21 22 21 22 22 24 25 33 25 33 33 26 27 28 27 28 28 29 30 31 30 31 31 109.8091 107.6482 109.6913 109.8706 109.9097 109.879 132.8664 121.445 105.6884 104.0871 147.3475 108.5625 128.0028 119.9529 112.0434 104.2921 113.889 95.1898 114.8674 115.4143 104.0295 103.7174 118.8777 103.5651 113.5346 109.8275 108.0738 110.2211 107.4717 107.4863 111.4433 111.0443 111.8268 107.2432 107.7282 107.3285 111.7884 111.7235 110.8262 107.718 107.4549 107.0991 112.8553 113.0208 105.6979 110.1811 107.4867 107.1862 110.6747 111.8884 111.7284 107.3527 107.3658 107.6041 111.8935 111.8166 110.6 107.7259 107.3232 107.2501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 14 23 4 4 4 10 10 10 23 23 23 4 4 4 10 10 10 14 14 14 8 8 8 16 16 16 32 32 32 8 8 8 15 15 15 32 32 32 8 8 8 25 25 25 33 33 33 8 8 8 24 24 24 33 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 23 10 14 23 7 7 4 9 9 9 15 16 32 15 16 32 15 16 32 24 25 33 24 25 33 24 25 33 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 62.6674 -116.967 -177.7476 2.618 -58.2196 122.146 179.8385 -0.938 -0.0055 179.218 0.4714 -179.8703 -179.6626 -0.0044 0.0142 -179.5438 -179.7955 -71.7126 72.3394 -0.59 107.4929 -108.4551 179.7018 0.0126 -0.0167 0.5247 -116.7289 118.2835 -44.6451 79.2585 -163.7628 57.9805 -178.1159 -61.1372 172.6224 -63.4739 53.5048 172.1508 46.2861 -70.6439 69.4966 -56.3681 -173.2981 -45.3128 -171.1775 71.8925 -56.7242 62.7709 -177.3693 179.5865 -60.9184 58.9414 62.7375 -177.7674 -57.9076 59.4125 -179.786 -60.4333 -174.7733 -53.9718 65.3808 -57.9334 62.8681 -177.7793 -60.1067 59.5736 -179.6977 67.271 -173.0487 -52.32 -176.251 -56.5707 64.158 -177.602 -56.6504 62.8024 55.1122 176.0638 -64.4835 -61.5534 59.3982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 33 33 33 1.00e+00 60 F 0.000000 2.531667 0.000000 2.829123 1.078035 0.000000 3.607760 1.375678 2.252183 0.000000 1.453416 1.362971 2.133710 2.182804 0.000000 2.405116 2.227970 3.236385 2.234160 1.323492 0.000000 3.462561 2.156719 3.225043 1.360075 2.074836 1.304723 0.000000 5.221996 2.871255 3.470934 1.614631 3.794660 3.631153 2.418562 0.000000 4.768289 3.159359 4.142814 1.914704 3.362968 2.546822 1.307290 1.924652 0.000000 5.558956 3.616138 4.464290 2.245916 4.114482 3.474813 2.179519 1.420273 1.004074 0.000000 1.090845 2.863248 2.914000 4.033964 2.091312 3.114136 4.058349 5.601857 5.328376 6.058212 0.000000 1.088258 3.366560 3.843458 4.206780 2.062899 2.446428 3.708089 5.796024 4.987682 5.885444 1.783621 0.000000 1.090894 2.864542 2.915251 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3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 H 1S 2S 3PX 3PY 3PZ 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ 1.99622 0.66118 0.60513 0.75552 0.75127 0.57355 0.15043 0.35711 0.34772 0.00656 0.01125 0.00569 0.01289 0.00530 1.99611 0.68117 0.75616 0.68210 0.63548 0.43884 0.21723 0.17459 0.39930 0.00491 0.00743 0.00742 0.01188 0.01713 0.52403 0.27682 0.00353 0.00584 0.00325 1.99688 0.68967 0.79948 0.67360 0.56217 0.50854 0.12032 0.10082 0.31363 0.00519 0.00748 0.00906 0.01828 0.00873 1.99700 0.78743 0.81540 0.81388 0.87373 0.72729 0.30922 0.31194 0.53325 0.00717 0.00997 0.01110 0.01835 0.01836 1.99730 0.84007 0.68867 0.88926 0.74999 0.83050 0.15052 0.38879 0.44074 0.00839 0.01557 0.00962 0.01223 0.02552 1.99732 0.80690 0.85050 0.81120 0.77690 0.83010 0.38864 0.33948 0.51265 0.00698 0.00886 0.00837 0.01685 0.01482 1.99706 0.52696 0.46184 0.42831 0.60180 0.29295 0.10614 0.16426 0.16117 0.01593 0.00877 0.01162 0.01175 0.01132 0.39682 0.28390 0.02007 0.00816 0.00322 0.53704 0.61131 0.00452 0.00208 0.00105 0.52566 0.28406 0.00228 0.00402 0.00468 0.52265 0.27691 0.00140 0.00683 0.00288 0.52566 0.28420 0.00295 0.00229 0.00574 1.99710 0.64273 0.69167 0.69368 0.69177 0.57743 0.30213 0.26766 0.25250 0.01010 0.00377 0.00687 0.00937 0.00480 1.99649 0.64983 0.69980 0.70180 0.69494 0.59968 0.34421 0.34220 0.29287 0.00769 0.00511 0.00840 0.00712 0.00437 1.99655 0.64924 0.69573 0.69338 0.70491 0.60344 0.33325 0.30417 0.34886 0.00736 0.00173 0.00929 0.01028 0.00412 0.52682 0.35586 0.00316 0.00576 0.00235 0.52607 0.36651 0.00655 0.00240 0.00237 0.52777 0.36111 0.00295 0.00432 0.00390 0.52656 0.35087 0.00251 0.00261 0.00620 0.52706 0.35750 0.00271 0.00434 0.00415 0.52671 0.36812 0.00657 0.00224 0.00240 1.99713 0.64290 0.66687 0.67004 0.73771 0.57947 0.24472 0.25125 0.33089 0.00682 0.00515 0.00656 0.00674 0.00978 1.99651 0.64959 0.69373 0.70309 0.70047 0.60003 0.29189 0.34409 0.34059 0.00855 0.00544 0.00467 0.00564 0.00830 1.99650 0.64980 0.70266 0.69565 0.69779 0.59997 0.34086 0.31124 0.32641 0.01191 0.00182 0.00481 0.00685 0.00728 0.52573 0.35678 0.00388 0.00448 0.00286 0.52703 0.35331 0.00243 0.00555 0.00342 0.52795 0.36334 0.00230 0.00238 0.00652 0.52782 0.36121 0.00246 0.00230 0.00641 0.52734 0.36195 0.00644 0.00251 0.00241 0.52548 0.35909 0.00360 0.00501 0.00263 0.53039 0.36838 0.00663 0.00271 0.00275 0.52826 0.37705 0.00374 0.00485 0.00360 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C H C N N N B H H H H H C C C H H H H H H C C C H H H H H H H H -0.239820 -0.029751 0.186524 0.186139 -0.234097 -0.047184 -0.369569 0.200123 0.287812 -0.155987 0.179299 0.189337 0.179157 -0.151583 -0.354497 -0.362309 0.106056 0.096104 0.099954 0.111243 0.104247 0.093960 -0.156023 -0.352580 -0.353561 0.106265 0.108271 0.097511 0.099794 0.099343 0.104184 0.089138 0.082503 0.00000 6.2478 0.4611 -0.6909 6.3027 -90.7746 -88.2686 -88.0856 -9.7783 3.8480 0.7957 -1.7317 0.7743 0.9573 -9.7783 3.8480 0.7957 593.5293 468.8258 -190.5537 207.9527 181.8559 -78.0387 198.2798 157.3607 -60.6601 -8.1610 -4356.7536 -2825.4561 -1448.5067 -1519.0065 721.0021 -1464.4730 323.3545 671.8897 330.4509 -1230.6070 -990.0790 -705.3598 145.5705 232.2964 -491.9219 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1675515736. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 6.86D-02 7.44D-02. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.14D-02 2.93D-02. 96 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 2.13D-04 3.20D-03. 96 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 1.45D-06 1.98D-04. 96 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 7.38D-09 1.08D-05. 96 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 3.98D-11 7.59D-07. 70 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.67D-13 4.01D-08. 8 vectors produced by pass 7 Test12= 1.16D-14 1.00D-09 XBig12= 6.51D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 654 with 102 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 156.246 3.685 150.997 -5.527 -12.873 118.964 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 6 6 1 6 7 7 7 5 1 1 1 1 1 6 6 6 1 1 1 1 1 1 6 6 6 1 1 1 1 1 1 1 1 -0.000000956 0.000000158 -0.000007669 0.000002811 0.000000256 0.000007904 0.000000815 0.000003562 0.000005647 -0.000005979 0.000014313 -0.000010219 -0.000003491 0.000003074 0.000000125 0.000002401 -0.000001186 -0.000007344 -0.000632190 -0.000037018 0.000075813 0.000235382 -0.000420490 0.000115686 0.000738169 0.000139344 -0.000110560 -0.000346339 0.000302540 -0.000077174 -0.000001406 0.000005849 -0.000006582 -0.000001445 0.000003971 0.000003900 -0.000001572 -0.000003877 -0.000003094 0.000003022 -0.000004488 0.000011213 0.000001260 0.000000874 -0.000002706 0.000000972 -0.000002458 -0.000002851 -0.000001634 -0.000000896 0.000000838 -0.000001978 -0.000001116 0.000000828 -0.000000368 -0.000000987 0.000000457 0.000004226 -0.000002528 -0.000002288 -0.000000457 0.000000477 -0.000000152 0.000000494 0.000002026 0.000000486 0.000000178 0.000002953 -0.000002476 0.000002722 -0.000000704 0.000001828 -0.000000326 0.000000629 0.000002438 0.000000715 -0.000000955 0.000001568 -0.000002252 0.000002073 0.000003311 0.000002861 -0.000001193 0.000001863 0.000001092 -0.000000222 0.000000197 -0.000000687 0.000000647 0.000000530 0.000000141 -0.000001057 -0.000000045 -0.000000803 -0.000000345 0.000001940 0.000004622 -0.000003226 -0.000003412 0.000738169 0.000120916 6 -543.888355808 PT38193.900S 2021-03-15T18:23:05.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 15 16 23 24 25 C C C N N N B C C C C C C 0.307972 0.156773 0.186139 -0.234097 -0.047184 -0.081757 0.044135 -0.062445 -0.052383 -0.052859 -0.073520 -0.040533 -0.050242 0.00000 -10.31109 -10.26619 -10.26212 -10.26187 -10.26082 -10.25203 -10.25070 -6.80482 -1.23426 -1.04294 -0.93114 -0.86696 -0.85903 -0.84922 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129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ 1.99622 0.66118 0.60515 0.75572 0.75104 0.57350 0.15051 0.35789 0.34684 0.00671 0.01133 0.00546 0.01302 0.00518 1.99611 0.68116 0.75616 0.68197 0.63563 0.43869 0.21697 0.17439 0.39969 0.00490 0.00744 0.00743 0.01188 0.01713 0.52403 0.27691 0.00353 0.00584 0.00326 1.99688 0.68958 0.79939 0.67379 0.56247 0.50824 0.12018 0.10112 0.31371 0.00518 0.00748 0.00905 0.01824 0.00875 1.99700 0.78742 0.81542 0.81399 0.87364 0.72726 0.30926 0.31199 0.53323 0.00719 0.00998 0.01107 0.01836 0.01834 1.99730 0.84006 0.68874 0.88934 0.74982 0.83051 0.15046 0.38912 0.44068 0.00839 0.01557 0.00961 0.01223 0.02552 1.99733 0.80704 0.85083 0.81096 0.77635 0.83072 0.38850 0.33948 0.51249 0.00698 0.00887 0.00836 0.01685 0.01480 1.99706 0.52712 0.46158 0.42665 0.60195 0.29448 0.10622 0.16478 0.16077 0.01592 0.00879 0.01163 0.01170 0.01132 0.39727 0.28498 0.02007 0.00815 0.00321 0.53653 0.61115 0.00453 0.00207 0.00104 0.52565 0.28360 0.00222 0.00388 0.00488 0.52267 0.27696 0.00140 0.00695 0.00275 0.52569 0.28482 0.00300 0.00232 0.00566 1.99711 0.64273 0.69173 0.69372 0.69182 0.57741 0.30220 0.26775 0.25241 0.01010 0.00378 0.00687 0.00936 0.00480 1.99649 0.64983 0.69985 0.70187 0.69486 0.59968 0.34422 0.34223 0.29274 0.00769 0.00510 0.00840 0.00712 0.00436 1.99655 0.64922 0.69578 0.69330 0.70495 0.60354 0.33328 0.30420 0.34889 0.00737 0.00173 0.00928 0.01028 0.00411 0.52680 0.35571 0.00316 0.00576 0.00235 0.52606 0.36642 0.00655 0.00240 0.00237 0.52777 0.36105 0.00295 0.00433 0.00390 0.52656 0.35079 0.00251 0.00261 0.00620 0.52704 0.35733 0.00271 0.00434 0.00415 0.52670 0.36796 0.00657 0.00224 0.00240 1.99713 0.64291 0.66696 0.67005 0.73775 0.57940 0.24483 0.25128 0.33078 0.00682 0.00515 0.00655 0.00674 0.00978 1.99651 0.64958 0.69368 0.70313 0.70051 0.60007 0.29181 0.34410 0.34065 0.00855 0.00545 0.00466 0.00565 0.00829 1.99650 0.64980 0.70273 0.69562 0.69780 0.60000 0.34093 0.31110 0.32642 0.01190 0.00182 0.00481 0.00686 0.00728 0.52572 0.35665 0.00388 0.00448 0.00286 0.52703 0.35326 0.00243 0.00555 0.00342 0.52794 0.36323 0.00230 0.00238 0.00652 0.52782 0.36114 0.00247 0.00229 0.00642 0.52733 0.36181 0.00645 0.00251 0.00241 0.52546 0.35895 0.00360 0.00501 0.00264 0.53038 0.36820 0.00663 0.00271 0.00275 0.52820 0.37686 0.00374 0.00485 0.00361 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C H C N N N B H H H H H C C C H H H H H H C C C H H H H H H H H -0.239737 -0.029542 0.186440 0.185933 -0.234176 -0.047376 -0.369560 0.200047 0.286314 -0.155308 0.179774 0.189273 0.178508 -0.151782 -0.354464 -0.362480 0.106225 0.096199 0.100008 0.111324 0.104436 0.094125 -0.156139 -0.352635 -0.353569 0.106415 0.108316 0.097629 0.099870 0.099491 0.104343 0.089342 0.082754 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.388168 -0.369828 -0.359559 -0.336799 -0.316503 0.048169 0.113326 0.119503 0.169592 0.178097 1.176524 1.409810 1.341296 1.396014 1.353953 2.028659 1.614965 1.281786 0.951263 0.985235 5.401590483821D+02 6.2357 0.4344 -0.6795 6.2877 -90.7322 -88.1937 -88.0427 -9.6845 3.8181 0.7680 -1.7427 0.7958 0.9469 -9.6845 3.8181 0.7680 593.2829 468.6103 -190.5411 207.6618 181.5252 -77.9072 198.1322 157.1745 -60.5465 -8.1057 -4355.2190 -2825.0492 -1447.2872 -1517.4997 720.7121 -1463.0366 322.9798 671.5075 330.1131 -1229.7101 -989.3232 -705.1197 145.0604 232.2890 -491.6766 0 -543.8883558 4.134E-9 1.035E-6 -1.2956365,0.5916727,0.7039638,-7.2002086,2.8386357,0.5709882 C01 [X(C9H20B1N3)] 2.4533288 0.1708872 -0.267326 -0.000001327 0.000001947 -0.000001693 -0.000000401 0.000001029 -0.000000965 0.000000269 0.000001433 -0.000001177 -0.000000297 0.000000474 -0.000000303 -0.000000888 0.000001759 -0.000001083 -0.000001935 0.000000852 -0.000000561 -0.000001315 0.000000297 -0.000000232 0.000000239 -0.000000560 0.000000396 -0.000001113 -0.000000370 0.000000303 -0.000000784 -0.000000558 0.000000577 -0.000001258 0.000002189 -0.000002050 -0.000002261 0.000002012 -0.000001725 -0.000000653 0.000002344 -0.000001987 0.000000199 -0.000000628 0.000000542 -0.000000641 -0.000000506 0.000000424 0.000001044 -0.000000312 0.000000249 -0.000001237 -0.000000769 0.000000660 -0.000000787 0.000000045 -0.000000012 -0.000000549 -0.000000728 0.000000612 0.000001656 -0.000000421 0.000000322 0.000001121 -0.000000477 0.000000365 0.000000952 0.000000265 -0.000000236 0.000000901 -0.000000573 0.000000447 0.000001208 -0.000001322 0.000001085 0.000000626 -0.000000381 0.000000284 0.000000639 -0.000001684 0.000001388 0.000001471 -0.000001452 0.000001190 0.000001722 -0.000001445 0.000001173 0.000001169 -0.000000493 0.000000395 0.000000415 0.000000171 -0.000000141 0.000000035 -0.000000692 0.000000579 0.000000331 -0.000001213 0.000001005 0.000001453 -0.000000234 0.000000168 160.92739999999998 AuxInfo=1/0/N:15,16,24,25,1,2,14,23,4,8,7,6,5/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,12.2/rA:33nCC3HC3NN2NB4HHHHHCCCHHHHHHCCCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s1;s1;s8;s14;s14;s15;s15;s15;s16;s16;s16;s8;s23;s23;s24;s24;s24;s25;s25;s25;s14;s23;/rC:1.696,-.2032,-.1616;-.2364,-1.6826,.5355;.3869,-2.5271,.7816;-1.596,-1.478,.5815;.2967,-.5151,.0772;-.6335,.3952,-.1632;-1.7533,-.1997,.1443;-3.0523,-2.0911,.9118;-3.0527,-.2718,.2815;-3.7711,-.9085,.5679;2.0932,-.8575,-.9391;1.7521,.8339,-.4867;2.2643,-.3342,.7602;-3.5819,-3.1933,-.1461;-3.3622,-2.7924,-1.6092;-2.9183,-4.5499,.1383;-3.8344,-1.8295,-1.8361;-2.2929,-2.6913,-1.8337;-3.7727,-3.5373,-2.3022;-3.1369,-4.905,1.1511;-3.2537,-5.3216,-.5658;-1.8264,-4.4781,.0428;-3.3793,-2.2957,2.4823;-4.8364,-2.697,2.7398;-3.0074,-1.0769,3.3362;-5.5226,-1.9258,2.3667;-5.096,-3.6351,2.2386;-5.0392,-2.8256,3.8105;-3.1975,-1.2511,4.4026;-1.951,-.8091,3.2252;-3.5983,-.2012,3.0376;-4.6639,-3.317,.0032;-2.7413,-3.1328,2.8136; Gaussian 16 GINC-IRENE3269 ZOUBRITL MeQHBiPr TS1 rough ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.92739999999998 AuxInfo=1/0/N:15,16,24,25,1,2,14,23,4,8,7,6,5/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,12.2/rA:33nCC3HC3NN2NB4HHHHHCCCHHHHHHCCCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s1;s1;s8;s14;s14;s15;s15;s15;s16;s16;s16;s8;s23;s23;s24;s24;s24;s25;s25;s25;s14;s23;/rC:1.696,-.2032,-.1616;-.2364,-1.6826,.5355;.3869,-2.5271,.7816;-1.596,-1.478,.5815;.2967,-.5151,.0772;-.6335,.3952,-.1632;-1.7533,-.1997,.1443;-3.0523,-2.0911,.9118;-3.0527,-.2718,.2815;-3.7711,-.9085,.5679;2.0932,-.8575,-.9391;1.7521,.8339,-.4867;2.2643,-.3342,.7602;-3.5819,-3.1933,-.1461;-3.3622,-2.7924,-1.6092;-2.9183,-4.5499,.1383;-3.8344,-1.8295,-1.8361;-2.2929,-2.6913,-1.8337;-3.7727,-3.5373,-2.3022;-3.1369,-4.905,1.1511;-3.2537,-5.3216,-.5658;-1.8264,-4.4781,.0428;-3.3793,-2.2957,2.4823;-4.8364,-2.697,2.7398;-3.0074,-1.0769,3.3362;-5.5226,-1.9258,2.3667;-5.096,-3.6351,2.2386;-5.0392,-2.8256,3.8105;-3.1975,-1.2511,4.4026;-1.951,-.8091,3.2252;-3.5983,-.2012,3.0376;-4.6639,-3.317,.0032;-2.7413,-3.1328,2.8136; MeQHBiPr TS1 rough Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 R32 R33 R34 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 14 14 15 15 15 16 16 16 23 23 23 24 24 24 25 25 25 5 11 12 13 3 4 5 7 8 6 7 9 10 14 23 10 15 16 32 17 18 19 20 21 22 24 25 33 26 27 28 29 30 31 1.4534 1.091 1.0883 1.0908 1.078 1.3756 1.3629 1.3601 1.6143 1.3235 1.3047 1.3086 1.426 1.6169 1.6172 1.0018 1.5328 1.5368 1.0992 1.0961 1.0974 1.0971 1.0953 1.0972 1.0984 1.5331 1.5339 1.1034 1.0976 1.0948 1.0972 1.0971 1.0954 1.0978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A53 A54 A55 A56 A57 A58 A59 A60 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 14 8 8 8 8 15 15 16 14 14 14 17 17 18 14 14 14 20 20 21 8 8 8 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 23 14 23 23 9 15 16 32 16 32 32 17 18 19 18 19 19 20 21 22 21 22 22 24 25 33 25 33 33 26 27 28 27 28 28 29 30 31 30 31 31 109.8091 107.6482 109.6913 109.8706 109.9097 109.879 132.8664 121.445 105.6884 104.0871 147.3475 108.5625 128.0028 119.9529 112.0434 104.2921 113.889 95.1898 114.8674 115.4143 104.0295 103.7174 118.8777 103.5651 113.5346 109.8275 108.0738 110.2211 107.4717 107.4863 111.4433 111.0443 111.8268 107.2432 107.7282 107.3285 111.7884 111.7235 110.8262 107.718 107.4549 107.0991 112.8553 113.0208 105.6979 110.1811 107.4867 107.1862 110.6747 111.8884 111.7284 107.3527 107.3658 107.6041 111.8935 111.8166 110.6 107.7259 107.3232 107.2501 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D75 D76 D77 D78 D79 D80 D81 D82 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 14 23 4 4 4 10 10 10 23 23 23 4 4 4 10 10 10 14 14 14 8 8 8 16 16 16 32 32 32 8 8 8 15 15 15 32 32 32 8 8 8 25 25 25 33 33 33 8 8 8 24 24 24 33 33 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 23 10 14 23 7 7 4 9 9 9 15 16 32 15 16 32 15 16 32 24 25 33 24 25 33 24 25 33 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 62.6674 -116.967 -177.7476 2.618 -58.2196 122.146 179.8385 -0.938 -0.0055 179.218 0.4714 -179.8703 -179.6626 -0.0044 0.0142 -179.5438 -179.7955 -71.7126 72.3394 -0.59 107.4929 -108.4551 179.7018 0.0126 -0.0167 0.5247 -116.7289 118.2835 -44.6451 79.2585 -163.7628 57.9805 -178.1159 -61.1372 172.6224 -63.4739 53.5048 172.1508 46.2861 -70.6439 69.4966 -56.3681 -173.2981 -45.3128 -171.1775 71.8925 -56.7242 62.7709 -177.3693 179.5865 -60.9184 58.9414 62.7375 -177.7674 -57.9076 59.4125 -179.786 -60.4333 -174.7733 -53.9718 65.3808 -57.9334 62.8681 -177.7793 -60.1067 59.5736 -179.6977 67.271 -173.0487 -52.32 -176.251 -56.5707 64.158 -177.602 -56.6504 62.8024 55.1122 176.0638 -64.4835 -61.5534 59.3982 178.851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.05275 0.00020 0.00209 0.00259 0.00281 0.00320 0.00347 0.00411 0.00529 0.00616 0.00965 0.01581 0.02246 0.02711 0.03004 0.03319 0.03872 0.03985 0.04109 0.04145 0.04404 0.04669 0.04677 0.04695 0.04702 0.04754 0.04775 0.04802 0.04840 0.04992 0.05604 0.05994 0.06117 0.06159 0.07767 0.10435 0.10951 0.11939 0.12046 0.12278 0.12382 0.12611 0.12641 0.12875 0.13316 0.13686 0.13802 0.14309 0.14881 0.15044 0.15116 0.15244 0.16089 0.17053 0.17236 0.17993 0.18007 0.18267 0.18989 0.19924 0.21405 0.23493 0.24962 0.28416 0.28771 0.29186 0.30142 0.30172 0.31425 0.32291 0.33017 0.33348 0.33445 0.33516 0.33555 0.33695 0.33757 0.33881 0.33965 0.34410 0.34471 0.34613 0.34672 0.35121 0.35316 0.36251 0.38245 0.38580 0.41370 0.46717 0.49504 0.56909 0.60026 R12 R16 R13 A24 A11 1 0.68533 -0.62689 0.17832 -0.16273 -0.11683 A12 A17 D44 D37 D46 Angle between quadratic step and forces= 81.36 degrees. 1 2 0.00002919 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.74652 2.06160 2.05650 2.06131 2.03722 2.59958 2.57555 2.57031 3.05052 2.50109 2.46561 2.47284 2.69472 3.05551 3.05614 1.89310 2.89648 2.90406 2.07726 2.07140 2.07375 2.07327 2.06985 2.07336 2.07576 2.89718 2.89873 2.08515 2.07422 2.06882 2.07350 2.07315 2.07010 2.07450 1.91653 1.87882 1.91447 1.91760 1.91829 1.91775 2.31896 2.11962 1.84461 1.81666 2.57170 1.89477 2.23407 2.09357 1.95553 1.82024 1.98774 1.66137 2.00482 2.01436 1.81566 1.81021 2.07481 1.80755 1.98155 1.91685 1.88624 1.92372 1.87573 1.87599 1.94505 1.93809 1.95175 1.87175 1.88021 1.87324 1.95107 1.94994 1.93428 1.88003 1.87544 1.86923 1.96970 1.97259 1.84478 1.92302 1.87600 1.87075 1.93164 1.95282 1.95003 1.87366 1.87389 1.87805 1.95291 1.95157 1.93033 1.88017 1.87314 1.87187 1.09375 -2.04146 -3.10228 0.04569 -1.01612 2.13185 3.13877 -0.01637 -0.00010 3.12794 0.00823 -3.13933 -3.13570 -0.00008 0.00025 -3.13363 -3.13802 -1.25162 1.26256 -0.01030 1.87611 -1.89290 3.13639 0.00022 -0.00029 0.00916 -2.03730 2.06444 -0.77920 1.38332 -2.85820 1.01195 -3.10871 -1.06704 3.01283 -1.10783 0.93384 3.00460 0.80784 -1.23297 1.21294 -0.98381 -3.02462 -0.79086 -2.98761 1.25476 -0.99002 1.09556 -3.09568 3.13438 -1.06323 1.02872 1.09498 -3.10263 -1.01068 1.03694 -3.13786 -1.05476 -3.05037 -0.94199 1.14111 -1.01113 1.09726 -3.10283 -1.04906 1.03975 -3.13632 1.17410 -3.02027 -0.91316 -3.07616 -0.98735 1.11977 -3.09974 -0.98874 1.09611 0.96189 3.07289 -1.12545 -1.07431 1.03669 3.12154 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00008 0.00010 0.00008 0.00010 0.00008 0.00010 -0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00000 0.00003 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00008 0.00010 0.00008 0.00010 0.00008 0.00010 -0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00000 0.00003 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.74652 2.06160 2.05650 2.06131 2.03722 2.59958 2.57555 2.57031 3.05052 2.50109 2.46561 2.47284 2.69472 3.05551 3.05614 1.89310 2.89648 2.90406 2.07726 2.07140 2.07375 2.07327 2.06985 2.07336 2.07576 2.89718 2.89873 2.08515 2.07422 2.06882 2.07350 2.07315 2.07010 2.07450 1.91653 1.87881 1.91447 1.91760 1.91829 1.91775 2.31896 2.11962 1.84461 1.81666 2.57170 1.89477 2.23407 2.09357 1.95553 1.82024 1.98774 1.66137 2.00481 2.01436 1.81566 1.81021 2.07481 1.80755 1.98155 1.91685 1.88624 1.92372 1.87573 1.87599 1.94505 1.93809 1.95175 1.87175 1.88021 1.87324 1.95107 1.94994 1.93428 1.88003 1.87544 1.86923 1.96970 1.97259 1.84478 1.92302 1.87600 1.87075 1.93164 1.95282 1.95003 1.87366 1.87389 1.87805 1.95291 1.95157 1.93033 1.88017 1.87314 1.87187 1.09383 -2.04135 -3.10220 0.04580 -1.01605 2.13195 3.13877 -0.01639 -0.00010 3.12793 0.00825 -3.13933 -3.13568 -0.00008 0.00025 -3.13362 -3.13801 -1.25160 1.26258 -0.01030 1.87611 -1.89290 3.13637 0.00022 -0.00029 0.00915 -2.03730 2.06444 -0.77920 1.38332 -2.85820 1.01195 -3.10871 -1.06704 3.01283 -1.10783 0.93384 3.00460 0.80785 -1.23297 1.21295 -0.98381 -3.02462 -0.79086 -2.98761 1.25476 -0.99002 1.09556 -3.09568 3.13438 -1.06323 1.02872 1.09498 -3.10263 -1.01068 1.03694 -3.13786 -1.05476 -3.05037 -0.94199 1.14111 -1.01113 1.09726 -3.10283 -1.04906 1.03976 -3.13632 1.17410 -3.02027 -0.91316 -3.07616 -0.98734 1.11977 -3.09974 -0.98874 1.09611 0.96189 3.07289 -1.12545 -1.07431 1.03670 3.12154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000195 0.000029 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.689018e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 14 14 15 15 15 16 16 16 23 23 23 24 24 24 25 25 25 5 11 12 13 3 4 5 7 8 6 7 9 10 14 23 10 15 16 32 17 18 19 20 21 22 24 25 33 26 27 28 29 30 31 1.4534 1.091 1.0883 1.0908 1.078 1.3756 1.3629 1.3601 1.6143 1.3235 1.3047 1.3086 1.426 1.6169 1.6172 1.0018 1.5328 1.5368 1.0992 1.0961 1.0974 1.0971 1.0953 1.0972 1.0984 1.5331 1.5339 1.1034 1.0976 1.0948 1.0972 1.0971 1.0954 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 14 8 8 8 8 15 15 16 14 14 14 17 17 18 14 14 14 20 20 21 8 8 8 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 23 14 23 23 9 15 16 32 16 32 32 17 18 19 18 19 19 20 21 22 21 22 22 24 25 33 25 33 33 26 27 28 27 28 28 29 30 31 30 31 31 109.8091 107.6482 109.6913 109.8706 109.9097 109.879 132.8664 121.445 105.6884 104.0871 147.3475 108.5625 128.0028 119.9529 112.0434 104.2921 113.889 95.1898 114.8674 115.4143 104.0295 103.7174 118.8777 103.5651 113.5346 109.8275 108.0738 110.2211 107.4717 107.4863 111.4433 111.0443 111.8268 107.2432 107.7282 107.3285 111.7884 111.7235 110.8262 107.718 107.4549 107.0991 112.8553 113.0208 105.6979 110.1811 107.4867 107.1862 110.6747 111.8884 111.7284 107.3527 107.3658 107.6041 111.8935 111.8166 110.6 107.7259 107.3232 107.2501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 14 23 4 4 4 10 10 10 23 23 23 4 4 4 10 10 10 14 14 14 8 8 8 16 16 16 32 32 32 8 8 8 15 15 15 32 32 32 8 8 8 25 25 25 33 33 33 8 8 8 24 24 24 33 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 23 10 14 23 7 7 4 9 9 9 15 16 32 15 16 32 15 16 32 24 25 33 24 25 33 24 25 33 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 62.6674 -116.967 -177.7476 2.618 -58.2196 122.146 179.8385 -0.938 -0.0055 179.218 0.4714 -179.8703 -179.6626 -0.0044 0.0142 -179.5438 -179.7955 -71.7126 72.3394 -0.59 107.4929 -108.4551 179.7018 0.0126 -0.0167 0.5247 -116.7289 118.2835 -44.6451 79.2585 -163.7628 57.9805 -178.1159 -61.1372 172.6224 -63.4739 53.5048 172.1508 46.2861 -70.6439 69.4966 -56.3681 -173.2981 -45.3128 -171.1775 71.8925 -56.7242 62.7709 -177.3693 179.5865 -60.9184 58.9414 62.7375 -177.7674 -57.9076 59.4125 -179.786 -60.4333 -174.7733 -53.9718 65.3808 -57.9334 62.8681 -177.7793 -60.1067 59.5736 -179.6977 67.271 -173.0487 -52.32 -176.251 -56.5707 64.158 -177.602 -56.6504 62.8024 55.1122 176.0638 -64.4835 -61.5534 59.3982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 2.531632 0.000000 2.829191 1.078048 0.000000 3.607592 1.375641 2.252183 0.000000 1.453397 1.362923 2.133718 2.182639 0.000000 2.405188 2.227839 3.236319 2.233768 1.323519 0.000000 3.462901 2.157133 3.225451 1.360150 2.075251 1.304747 0.000000 5.221409 2.870129 3.469141 1.614267 3.794263 3.631475 2.419459 0.000000 4.769844 3.160130 4.143326 1.914936 3.364443 2.548512 1.308572 1.925388 0.000000 5.560516 3.618616 4.467023 2.248493 4.116172 3.475415 2.180210 1.425982 1.001785 0.000000 1.090952 2.877887 2.942779 4.038175 2.092178 3.099338 4.049899 5.605639 5.320942 6.055012 0.000000 1.088252 3.366295 3.843013 4.206593 2.062931 2.447110 3.708695 5.795986 4.989849 5.886757 1.783688 0.000000 1.090798 2.849991 2.886909 4.030152 2.090594 3.127649 4.066812 5.601450 5.338881 6.065739 1.786199 1.783652 0.000000 6.066085 3.733496 4.129853 2.723134 4.718734 4.644352 3.519849 1.616905 2.999628 2.401188 6.187972 6.692182 6.570698 0.000000 5.863918 3.949950 4.454445 3.105849 4.627981 4.438156 3.519246 2.634938 3.166016 2.907888 5.827045 6.369163 6.581397 1.532750 0.000000 6.346298 3.946040 3.928035 3.373600 5.159431 5.455670 4.503435 2.581019 4.282549 3.764463 6.317365 7.154554 6.709554 1.536763 2.517791 0.000000 6.002871 4.311796 5.015780 3.313418 4.738640 4.241854 3.302856 2.868906 2.742539 2.575147 6.073347 6.334313 6.794921 2.186153 1.096137 3.483874 0.000000 4.989748 3.295398 3.748059 2.791215 3.885027 3.882003 3.226645 2.911119 3.302279 3.336346 4.837390 5.531960 5.749080 2.182101 1.097384 2.781079 1.766042 0.000000 6.753162 4.898757 5.275644 4.158678 5.599618 5.467536 4.604626 3.597249 4.225797 3.892083 6.591487 7.275049 7.488894 2.191684 1.097129 2.776929 1.771327 1.767809 0.000000 6.869353 4.379001 4.267094 3.800436 5.675828 6.007194 5.006789 2.825329 4.714859 4.088300 6.935798 7.714906 7.086527 2.193384 3.483223 1.095319 4.343735 3.810819 3.768320 0.000000 7.131671 4.853724 4.783106 4.340186 6.010106 6.301453 5.384110 3.558047 5.124290 4.585642 6.975390 7.934313 7.555161 2.193988 2.738061 1.097177 3.760977 3.073966 2.543230 1.770590 0.000000 5.542934 3.253521 3.041479 3.056775 4.496064 5.021384 4.280236 2.820604 4.387926 4.098757 5.425486 6.426740 5.866893 2.183701 2.815969 1.098446 3.818046 2.632873 3.189453 1.768640 1.766096 0.000000 6.093308 3.747506 4.138872 2.731684 4.740110 4.666792 3.536031 1.617238 3.007736 2.396376 6.612302 6.703788 6.218048 2.784879 4.121556 3.284574 4.367239 4.468241 4.958667 2.939318 4.296873 3.622974 0.000000 7.570372 5.200755 5.580859 4.079803 6.180587 5.971059 4.741201 2.625254 3.886759 3.008460 8.058354 8.141634 7.740960 3.185708 4.593008 3.725583 4.763941 5.233246 5.221091 3.207382 4.507819 4.416591 1.533121 0.000000 5.926243 3.986109 4.488883 3.121136 4.674816 4.477509 3.539873 2.628442 3.159384 2.876656 6.658950 6.396738 5.914252 4.115348 5.246498 4.721904 5.291785 5.463066 6.199327 4.409790 5.770977 4.879520 1.533942 2.515169 0.000000 7.840154 5.599616 6.147795 4.336543 6.410628 5.974116 4.703812 2.871652 3.631013 2.708906 8.370702 8.287245 8.108618 3.418636 4.607120 4.316680 4.530180 5.353560 5.240063 4.005565 5.027816 5.057334 2.177962 1.097630 2.826082 0.000000 7.979420 5.507116 5.780341 4.432765 6.594550 6.475010 5.230864 2.884662 4.395170 3.461363 8.336493 8.619499 8.200993 2.859186 4.303676 3.160793 4.631948 5.033155 4.730790 2.575514 3.755444 4.027745 2.190985 1.094773 3.480183 1.766384 0.000000 8.247311 5.924388 6.221346 4.908982 6.910000 6.750824 5.579742 3.590228 4.787700 3.974607 8.792166 8.830591 8.297771 4.232443 5.673225 4.577772 5.858916 6.278314 6.282962 3.874865 5.345063 5.219962 2.190879 1.097248 2.722393 1.768527 1.768920 0.000000 6.773200 4.889575 5.252317 4.149308 5.608900 5.489095 4.617797 3.593375 4.238314 3.892411 7.528512 7.262923 6.628632 4.960899 6.208338 5.398502 6.297666 6.464019 7.107172 4.891506 6.423152 5.594716 2.193519 2.746213 1.097064 3.163205 3.737719 2.494352 0.000000 5.013800 3.307105 3.793158 2.749989 3.879207 3.829747 3.146802 2.865011 3.188687 3.222368 5.805009 5.494542 4.906166 4.439582 5.412558 4.945489 5.495863 5.408483 6.427582 4.741821 6.035821 4.858452 2.191335 3.482195 1.095448 3.839281 4.341751 3.734458 1.770693 0.000000 6.185909 4.444946 5.136252 3.416465 4.902450 4.403532 3.431570 2.896408 2.810552 2.574818 6.974071 6.489941 6.290868 4.369105 5.325663 5.270610 5.143943 5.624470 6.298746 5.088966 6.270708 5.513672 2.177853 2.801921 1.097777 2.669651 3.830553 3.092085 1.768014 1.765883 0.000000 7.083212 4.749439 5.171074 3.623331 5.697748 5.481972 4.267201 2.219355 3.456419 2.630003 7.252252 7.657350 7.580928 1.099239 2.137605 2.141294 2.506740 3.063960 2.481539 2.484101 2.516083 3.066144 2.973063 2.811216 4.344097 2.873830 2.298893 3.857099 5.076664 4.902087 4.477879 0.000000 6.092996 3.683340 3.779056 3.005367 4.854894 5.074497 4.087088 2.190576 3.833225 3.324258 6.529289 6.842298 6.091403 3.077349 4.479039 3.032572 4.950978 4.689704 5.234371 2.461925 4.058763 3.213102 1.103416 2.141174 2.137930 3.064571 2.475331 2.523550 2.504746 2.488710 3.062464 3.409988 0.000000 1.0923928 0.5101165 0.4141813 1 -543.888355808 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1675515736. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 5.98D+01 2.67D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 8.38D+00 6.88D-01. 99 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 1.27D-01 4.30D-02. 99 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 8.96D-04 4.09D-03. 99 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 4.49D-06 2.68D-04. 99 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.81D-08 1.13D-05. 71 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 8.14D-11 7.00D-07. 10 vectors produced by pass 7 Test12= 1.16D-14 1.00D-09 XBig12= 3.24D-13 5.14D-08. 3 vectors produced by pass 8 Test12= 1.16D-14 1.00D-09 XBig12= 1.20D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 678 with 102 vectors. Isotropic polarizability for W= 0.000000 145.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.388168 -0.369828 -0.359559 -0.336799 -0.316503 0.048169 0.113326 0.119503 0.169592 0.178097 1.176525 1.409810 1.341296 1.396014 1.353953 2.028659 1.614965 1.281786 0.951263 0.985234 5.401590467039D+02 PT26802.400S 2021-03-15T18:30:14.000 -10.31109 -10.26619 -10.26212 -10.26187 -10.26082 -10.25203 -10.25070 -6.80482 -1.23426 -1.04294 -0.93114 -0.86696 -0.85903 -0.84922 -0.76155 -0.75646 -0.74975 -0.71148 -0.67235 -0.64311 -0.64023 -0.60588 -0.58414 -0.55492 -0.53080 -0.52417 -0.51723 -0.51385 -0.50317 -0.49432 -0.47317 -0.46068 -0.45176 -0.44743 -0.44484 -0.43122 -0.40391 -0.39982 -0.39578 -0.39336 -0.38817 -0.36983 -0.35956 -0.33680 -0.31650 0.04817 0.11333 0.11950 0.16959 0.17810 0.19791 0.20805 0.20996 0.21297 0.22542 0.22924 0.23989 0.24358 0.24778 0.24890 0.25383 0.26209 0.27229 0.27666 0.28862 0.28925 0.30173 0.31147 0.32369 0.32958 0.33464 0.35046 0.35438 0.36657 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253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ 1.99622 0.66118 0.60515 0.75572 0.75104 0.57350 0.15051 0.35789 0.34684 0.00671 0.01133 0.00546 0.01302 0.00518 1.99611 0.68116 0.75616 0.68197 0.63563 0.43869 0.21697 0.17439 0.39969 0.00490 0.00744 0.00743 0.01188 0.01713 0.52403 0.27691 0.00353 0.00584 0.00326 1.99688 0.68958 0.79939 0.67379 0.56247 0.50824 0.12018 0.10112 0.31371 0.00518 0.00748 0.00905 0.01824 0.00875 1.99700 0.78742 0.81542 0.81399 0.87364 0.72726 0.30926 0.31199 0.53323 0.00719 0.00998 0.01107 0.01836 0.01834 1.99730 0.84006 0.68874 0.88934 0.74982 0.83051 0.15046 0.38912 0.44068 0.00839 0.01557 0.00961 0.01223 0.02552 1.99733 0.80704 0.85083 0.81096 0.77635 0.83072 0.38850 0.33948 0.51249 0.00698 0.00887 0.00836 0.01685 0.01480 1.99706 0.52712 0.46158 0.42665 0.60195 0.29448 0.10622 0.16478 0.16077 0.01592 0.00879 0.01163 0.01170 0.01132 0.39727 0.28498 0.02007 0.00815 0.00321 0.53653 0.61115 0.00453 0.00207 0.00104 0.52565 0.28360 0.00222 0.00388 0.00488 0.52267 0.27696 0.00140 0.00695 0.00275 0.52569 0.28482 0.00300 0.00232 0.00566 1.99711 0.64273 0.69173 0.69372 0.69182 0.57741 0.30220 0.26775 0.25241 0.01010 0.00378 0.00687 0.00936 0.00480 1.99649 0.64983 0.69985 0.70187 0.69486 0.59968 0.34422 0.34223 0.29274 0.00769 0.00510 0.00840 0.00712 0.00436 1.99655 0.64922 0.69578 0.69330 0.70495 0.60354 0.33328 0.30420 0.34889 0.00737 0.00173 0.00928 0.01028 0.00411 0.52680 0.35571 0.00316 0.00576 0.00235 0.52606 0.36642 0.00655 0.00240 0.00237 0.52777 0.36105 0.00295 0.00433 0.00390 0.52656 0.35079 0.00251 0.00261 0.00620 0.52704 0.35733 0.00271 0.00434 0.00415 0.52670 0.36796 0.00657 0.00224 0.00240 1.99713 0.64291 0.66696 0.67005 0.73775 0.57940 0.24483 0.25128 0.33078 0.00682 0.00515 0.00655 0.00674 0.00978 1.99651 0.64958 0.69368 0.70313 0.70051 0.60007 0.29181 0.34410 0.34065 0.00855 0.00545 0.00466 0.00565 0.00829 1.99650 0.64980 0.70273 0.69562 0.69780 0.60000 0.34093 0.31110 0.32642 0.01190 0.00182 0.00481 0.00686 0.00728 0.52572 0.35665 0.00388 0.00448 0.00286 0.52703 0.35326 0.00243 0.00555 0.00342 0.52794 0.36323 0.00230 0.00238 0.00652 0.52782 0.36114 0.00247 0.00229 0.00642 0.52733 0.36181 0.00645 0.00251 0.00241 0.52546 0.35895 0.00360 0.00501 0.00264 0.53038 0.36820 0.00663 0.00271 0.00275 0.52820 0.37686 0.00374 0.00485 0.00361 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C H C N N N B H H H H H C C C H H H H H H C C C H H H H H H H H -0.239737 -0.029542 0.186440 0.185932 -0.234175 -0.047376 -0.369560 0.200047 0.286314 -0.155308 0.179774 0.189273 0.178508 -0.151781 -0.354464 -0.362480 0.106225 0.096199 0.100008 0.111324 0.104436 0.094125 -0.156139 -0.352635 -0.353569 0.106415 0.108316 0.097629 0.099870 0.099491 0.104343 0.089342 0.082754 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 15 16 23 24 25 C C C N N N B C C C C C C 0.307818 0.156899 0.185932 -0.234175 -0.047376 -0.083246 0.044738 -0.062439 -0.052032 -0.052594 -0.073385 -0.040275 -0.049865 -0.00000 165.577 17.116 144.295 -12.421 -7.177 126.314 156.260 3.675 150.997 -5.526 -12.900 118.969 -1320.8545 -8.8129 -6.6691 -4.6119 -0.0006 -0.0003 0.0002 48.1834 50.9444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1320.8545 48.1659 50.8974 54.4339 75.3513 92.7404 131.9980 143.8338 191.6684 234.1572 241.0041 243.7580 253.5584 275.0259 285.5141 319.1228 334.2673 373.1044 404.0911 434.4237 466.1568 520.2399 669.2869 686.2261 722.9229 741.0596 766.6734 823.8561 871.9097 884.4261 932.5077 936.3873 942.7264 986.3326 988.8202 1025.0284 1031.8557 1058.1772 1080.1810 1083.5164 1095.2812 1111.4125 1145.0527 1158.7689 1170.5868 1188.4636 1202.9773 1207.0063 1224.2778 1299.0284 1324.5499 1332.6147 1340.9740 1348.2777 1355.9082 1410.0677 1411.6498 1417.8779 1429.9855 1432.5975 1461.6804 1485.1104 1496.8755 1499.9962 1501.2884 1509.7103 1512.0734 1518.2986 1520.5777 1520.8834 1522.3450 1524.3470 1603.5457 1756.4120 1870.4182 2998.7577 3031.1449 3033.8330 3035.6110 3037.3334 3041.0668 3097.5693 3098.7760 3103.0022 3105.1817 3107.0070 3117.6673 3122.0282 3125.5038 3127.9704 3187.6067 3220.3123 3323.8469 1.1053 3.2726 1.1294 2.3703 2.5734 4.3759 2.8574 2.9925 3.0758 1.1770 1.2532 1.2974 1.2596 1.5918 1.8886 2.9421 3.6664 2.5642 2.2426 2.6909 2.8601 3.0642 4.2370 2.9504 1.9515 4.0628 2.1183 1.4068 2.8931 2.4135 1.1868 1.1806 2.1452 1.3726 1.4132 2.5228 1.3584 2.1071 2.1511 2.2018 2.2658 2.3526 2.0325 1.3250 1.7722 1.6410 1.7419 1.7567 1.0449 1.7551 2.0595 4.9626 1.3498 2.5116 1.7159 4.3728 1.2585 1.2772 1.2300 1.2323 1.4715 2.3543 1.0395 1.0459 1.0466 1.0464 1.0485 1.0529 1.0472 1.0512 1.0439 1.2749 5.0454 1.1065 1.0711 1.0812 1.0368 1.0364 1.0372 1.0390 1.0796 1.0335 1.1014 1.1024 1.1016 1.1016 1.1016 1.1010 1.1004 1.1002 1.1073 1.1055 1.1005 1.1361 0.0045 0.0017 0.0041 0.0086 0.0222 0.0293 0.0365 0.0666 0.0380 0.0429 0.0454 0.0477 0.0709 0.0907 0.1765 0.2414 0.2103 0.2158 0.2992 0.3662 0.4886 1.1182 0.8186 0.6009 1.3146 0.7336 0.5626 1.2959 1.1123 0.6081 0.6099 1.1233 0.7867 0.8141 1.5617 0.8522 1.3901 1.4788 1.5230 1.6015 1.7121 1.5701 1.0483 1.4308 1.3656 1.4852 1.5079 0.9227 1.7450 2.1289 5.1924 1.4301 2.6901 1.8587 5.1226 1.4776 1.5128 1.4818 1.4900 1.8523 3.0594 1.3722 1.3865 1.3898 1.4052 1.4124 1.4300 1.4266 1.4326 1.4255 1.7454 7.6438 2.0112 2.2078 5.7287 5.6126 5.6203 5.6313 5.6474 5.8823 5.8426 6.2310 6.2541 6.2580 6.2657 6.3088 6.3226 6.3336 6.3425 6.6289 6.7548 7.1634 3685.2303 0.9221 0.4004 0.6482 0.1330 4.6421 1.6371 0.1395 0.7002 0.1904 0.0910 0.6426 0.7323 0.7642 0.3455 1.1180 0.3420 1.0561 0.7870 0.3243 0.0469 0.9482 4.2563 12.5030 7.2043 11.2912 48.4252 26.9316 32.5280 11.2523 2.1528 0.2511 52.8165 4.0286 1.3170 45.6998 15.9944 46.7344 15.1346 3.6496 7.7782 33.1991 13.8151 1.2349 23.2444 111.3147 10.4129 0.3700 31.5224 1.3944 18.8835 6.6098 1.6364 38.3482 27.4795 10.2726 1.8862 3.6914 3.8332 0.1392 8.0011 17.1923 15.2140 0.3842 0.1817 2.1684 4.3532 5.4933 11.0222 7.0566 7.0453 3.0314 6.3359 497.8613 132.3738 35.6688 49.6889 56.0660 86.2407 25.9163 33.6601 28.2386 42.9991 0.4562 114.2311 94.7753 44.5672 56.5019 57.2620 50.3450 5.9063 0.3834 1.6380 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.02 0.01 -0.02 0.01 -0.00 -0.01 0.02 -0.01 -0.01 -0.04 0.02 -0.05 0.05 -0.01 0.78 0.50 -0.24 0.15 -0.21 0.06 -0.02 -0.01 0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.05 -0.00 0.11 0.18 -0.00 0.01 -0.04 0.01 0.01 -0.06 -0.01 -0.03 -0.09 -0.01 0.05 0.06 -0.02 0.04 0.08 -0.02 -0.01 -0.02 -0.00 -0.04 -0.07 -0.02 -0.02 -0.02 -0.01 -0.04 -0.05 0.05 0.24 0.09 -0.01 0.16 0.34 -0.05 -0.02 0.18 -0.06 -0.06 -0.02 -0.05 -0.12 -0.04 -0.13 -0.08 0.03 0.00 -0.11 -0.07 -0.04 -0.18 -0.04 -0.09 -0.13 -0.01 -0.15 -0.04 0.04 -0.16 -0.09 0.05 -0.12 -0.14 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AuxInfo=1/0/N:15,16,24,25,1,2,14,23,4,8,7,6,5/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,12.2/rA:33nCC3HC3NN2NB4HHHHHCCCHHHHHHCCCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s1;s1;s8;s14;s14;s15;s15;s15;s16;s16;s16;s8;s23;s23;s24;s24;s24;s25;s25;s25;s14;s23;/rC:1.696,-.2032,-.1616;-.2364,-1.6826,.5355;.3869,-2.5271,.7816;-1.596,-1.478,.5815;.2967,-.5151,.0772;-.6335,.3952,-.1632;-1.7533,-.1997,.1443;-3.0523,-2.0911,.9118;-3.0527,-.2718,.2815;-3.7711,-.9085,.5679;2.0932,-.8575,-.9391;1.7521,.8339,-.4867;2.2643,-.3342,.7602;-3.5819,-3.1933,-.1461;-3.3622,-2.7924,-1.6092;-2.9183,-4.5499,.1383;-3.8344,-1.8295,-1.8361;-2.2929,-2.6913,-1.8337;-3.7727,-3.5373,-2.3022;-3.1369,-4.905,1.1511;-3.2537,-5.3216,-.5658;-1.8264,-4.4781,.0428;-3.3793,-2.2957,2.4823;-4.8364,-2.697,2.7398;-3.0074,-1.0769,3.3362;-5.5226,-1.9258,2.3667;-5.096,-3.6351,2.2386;-5.0392,-2.8256,3.8105;-3.1975,-1.2511,4.4026;-1.951,-.8091,3.2252;-3.5983,-.2012,3.0376;-4.6639,-3.317,.0032;-2.7413,-3.1328,2.8136; Gaussian 16 GINC-IRENE3269 ZOUBRITL MeQHBiPr TS1 ES64L-G16RevC.01 15-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # opt=(ReadFC,ts,maxstep=10,noeigentest,nofreeze) freq wb97xd/genecpscrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,chelpg) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.92739999999998 AuxInfo=1/0/N:15,16,24,25,1,2,14,23,4,8,7,6,5/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,12.2/rA:33nCC3HC3NN2NB4HHHHHCCCHHHHHHCCCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s1;s1;s8;s14;s14;s15;s15;s15;s16;s16;s16;s8;s23;s23;s24;s24;s24;s25;s25;s25;s14;s23;/rC:1.696,-.2032,-.1616;-.2364,-1.6826,.5355;.3869,-2.5271,.7816;-1.596,-1.478,.5815;.2967,-.5151,.0772;-.6335,.3952,-.1632;-1.7533,-.1997,.1443;-3.0523,-2.0911,.9118;-3.0527,-.2718,.2815;-3.7711,-.9085,.5679;2.0932,-.8575,-.9391;1.7521,.8339,-.4867;2.2643,-.3342,.7602;-3.5819,-3.1933,-.1461;-3.3622,-2.7924,-1.6092;-2.9183,-4.5499,.1383;-3.8344,-1.8295,-1.8361;-2.2929,-2.6913,-1.8337;-3.7727,-3.5373,-2.3022;-3.1369,-4.905,1.1511;-3.2537,-5.3216,-.5658;-1.8264,-4.4781,.0428;-3.3793,-2.2957,2.4823;-4.8364,-2.697,2.7398;-3.0074,-1.0769,3.3362;-5.5226,-1.9258,2.3667;-5.096,-3.6351,2.2386;-5.0392,-2.8256,3.8105;-3.1975,-1.2511,4.4026;-1.951,-.8091,3.2252;-3.5983,-.2012,3.0376;-4.6639,-3.317,.0032;-2.7413,-3.1328,2.8136; nprocshared=64 mem=60GB oldchk=MeQHBiPr_TS1_rough.chk chk=MeQHBiPr_TS1.chk # opt=(ReadFC,ts,maxstep=10,noeigentest,nofreeze) freq wb97xd/genecp s 1/5=1,6=300,8=10,10=3,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/5=1,6=300,8=10,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=10,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 MeQHBiPr TS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBiPr_TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 4 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05289 0.00017 0.00217 0.00259 0.00285 0.00323 0.00347 0.00411 0.00529 0.00617 0.00965 0.01581 0.02251 0.02712 0.03006 0.03319 0.03873 0.03985 0.04110 0.04145 0.04406 0.04669 0.04676 0.04695 0.04702 0.04753 0.04774 0.04801 0.04840 0.04992 0.05604 0.05992 0.06117 0.06159 0.07766 0.10435 0.10950 0.11939 0.12046 0.12277 0.12381 0.12611 0.12640 0.12875 0.13315 0.13686 0.13801 0.14309 0.14880 0.15040 0.15116 0.15243 0.16089 0.17053 0.17236 0.17993 0.18007 0.18267 0.18989 0.19924 0.21405 0.23493 0.24958 0.28405 0.28771 0.29187 0.30141 0.30172 0.31426 0.32290 0.33016 0.33348 0.33445 0.33516 0.33555 0.33695 0.33757 0.33881 0.33964 0.34410 0.34470 0.34605 0.34667 0.35121 0.35313 0.36250 0.38245 0.38577 0.41371 0.46695 0.49501 0.56880 0.59963 1.868609434e-13 0.00000000e+00 Linear search 1 2 0.00035179 0.00000023 0.00000023 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.74742 2.05953 2.05468 2.05891 2.03490 2.59595 2.57245 2.56621 3.04888 2.49355 2.46109 2.46498 2.69003 3.05234 3.05262 1.90788 2.89473 2.90205 2.07508 2.06952 2.07227 2.07166 2.06784 2.07170 2.07412 2.89544 2.89712 2.08313 2.07291 2.06671 2.07167 2.07142 2.06843 2.07292 1.91599 1.88009 1.91190 1.91717 1.92092 1.91733 2.31926 2.11885 1.84506 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0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00124 -0.00145 -0.00123 -0.00143 -0.00120 -0.00140 0.00002 -0.00011 -0.00001 -0.00014 -0.00020 -0.00001 -0.00018 0.00001 0.00001 0.00008 0.00008 0.00007 0.00007 -0.00004 -0.00006 -0.00006 0.00017 -0.00001 -0.00000 0.00005 0.00007 0.00006 -0.00000 -0.00000 -0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 2.74742 2.05953 2.05468 2.05892 2.03490 2.59596 2.57245 2.56622 3.04888 2.49355 2.46110 2.46499 2.69005 3.05234 3.05261 1.90788 2.89473 2.90204 2.07508 2.06952 2.07227 2.07167 2.06785 2.07170 2.07412 2.89544 2.89712 2.08314 2.07291 2.06671 2.07167 2.07143 2.06843 2.07292 1.91595 1.88010 1.91192 1.91719 1.92089 1.91734 2.31926 2.11885 1.84507 1.81703 2.57160 1.89451 2.23176 2.09806 1.95332 1.82426 1.98511 1.66407 2.00400 2.01335 1.81762 1.81208 2.07255 1.80577 1.98252 1.91876 1.88567 1.92306 1.87454 1.87537 1.94546 1.93874 1.94987 1.87301 1.87977 1.87331 1.95141 1.94786 1.93452 1.88002 1.87635 1.86996 1.97042 1.97326 1.84530 1.92176 1.87549 1.87057 1.93135 1.95357 1.94826 1.87408 1.87442 1.87849 1.95096 1.95284 1.93008 1.87948 1.87364 1.87308 1.13150 -1.99792 -3.06460 0.08917 -0.97962 2.17414 3.13833 -0.01507 0.00030 3.13008 0.01388 -3.13905 -3.13076 -0.00051 -0.00000 -3.13487 -3.14115 -1.25133 1.25614 -0.01164 1.87818 -1.89753 3.13174 0.00050 -0.00030 0.01005 -2.03689 2.06558 -0.78670 1.37714 -2.86440 1.00834 -3.11101 -1.06937 3.01179 -1.10756 0.93408 3.01099 0.81481 -1.22647 1.21554 -0.98064 -3.02192 -0.79089 -2.98707 1.25484 -0.98735 1.10054 -3.09142 3.13434 -1.06096 1.03027 1.09671 -3.09858 -1.00736 1.03118 3.13832 -1.06207 -3.05400 -0.94685 1.13594 -1.01689 1.09025 -3.11013 -1.05125 1.03840 -3.13781 1.17235 -3.02118 -0.91421 -3.07908 -0.98943 1.11754 -3.09771 -0.98807 1.09897 0.96345 3.07309 -1.12306 -1.07137 1.03826 3.12530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002519 0.000352 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.453141e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 14 14 15 15 15 16 16 16 23 23 23 24 24 24 25 25 25 5 11 12 13 3 4 5 7 8 6 7 9 10 14 23 10 15 16 32 17 18 19 20 21 22 24 25 33 26 27 28 29 30 31 1.4539 1.0899 1.0873 1.0895 1.0768 1.3737 1.3613 1.358 1.6134 1.3195 1.3024 1.3044 1.4235 1.6152 1.6154 1.0096 1.5318 1.5357 1.0981 1.0951 1.0966 1.0963 1.0943 1.0963 1.0976 1.5322 1.5331 1.1023 1.0969 1.0937 1.0963 1.0962 1.0946 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 14 8 8 8 8 15 15 16 14 14 14 17 17 18 14 14 14 20 20 21 8 8 8 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 23 14 23 23 9 15 16 32 16 32 32 17 18 19 18 19 19 20 21 22 21 22 22 24 25 33 25 33 33 26 27 28 27 28 28 29 30 31 30 31 31 109.7781 107.721 109.5437 109.8459 110.0607 109.8552 132.8841 121.4012 105.7144 104.1083 147.3422 108.5473 127.8705 120.2096 111.9167 104.5225 113.7381 95.3451 114.8217 115.3561 104.1425 103.8234 118.748 103.4626 113.5902 109.9363 108.0408 110.1835 107.4034 107.4511 111.4665 111.0813 111.719 107.316 107.703 107.3332 111.8077 111.6037 110.8396 107.7174 107.5072 107.1411 112.8959 113.06 105.728 110.1085 107.4581 107.1762 110.6577 111.9312 111.6271 107.3769 107.3964 107.63 111.7818 111.8898 110.5851 107.6862 107.3517 107.3197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 14 23 4 4 4 10 10 10 23 23 23 4 4 4 10 10 10 14 14 14 8 8 8 16 16 16 32 32 32 8 8 8 15 15 15 32 32 32 8 8 8 25 25 25 33 33 33 8 8 8 24 24 24 33 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 23 10 14 23 7 7 4 9 9 9 15 16 32 15 16 32 15 16 32 24 25 33 24 25 33 24 25 33 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 64.9011 -114.3895 -175.5181 5.1913 -56.0596 124.6497 179.8123 -0.8575 0.0177 179.3479 0.807 -179.8538 -179.3694 -0.0301 -0.0005 -179.6193 -179.9792 -71.6997 71.9679 -0.6644 107.6151 -108.7174 179.4256 0.0292 -0.0173 0.5731 -116.7097 118.3457 -45.0744 78.9041 -164.1183 57.7748 -178.2466 -61.269 172.5629 -63.4585 53.5191 172.5158 46.6843 -70.2732 69.6443 -56.1872 -173.1447 -45.3152 -171.1467 71.8959 -56.5724 63.0549 -177.1269 179.5833 -60.7894 59.0289 62.8355 -177.5372 -57.7189 59.0866 179.8168 -60.8476 -174.9769 -54.2466 65.0889 -58.2588 62.4715 -178.193 -60.2317 59.4961 -179.7831 67.1713 -173.1009 -52.3801 -176.4176 -56.6898 64.031 -177.4871 -56.614 62.9648 55.201 176.0741 -64.3471 -61.3864 59.4868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 33 33 33 1.00e+00 60 F 0.000000 2.531632 0.000000 2.829191 1.078048 0.000000 3.607592 1.375641 2.252183 0.000000 1.453397 1.362923 2.133718 2.182639 0.000000 2.405188 2.227839 3.236319 2.233768 1.323519 0.000000 3.462901 2.157133 3.225451 1.360150 2.075251 1.304747 0.000000 5.221409 2.870129 3.469141 1.614267 3.794263 3.631475 2.419459 0.000000 4.769844 3.160130 4.143326 1.914936 3.364443 2.548512 1.308572 1.925388 0.000000 5.560516 3.618616 4.467023 2.248493 4.116172 3.475415 2.180210 1.425982 1.001785 0.000000 1.090952 2.877887 2.942779 4.038175 2.092178 3.099338 4.049899 5.605639 5.320942 6.055012 0.000000 1.088252 3.366295 3.843013 4.206593 2.062931 2.447110 3.708695 5.795986 4.989849 5.886757 1.783688 0.000000 1.090798 2.849991 2.886909 4.030152 2.090594 3.127649 4.066812 5.601450 5.338881 6.065739 1.786199 1.783652 0.000000 6.066085 3.733496 4.129853 2.723134 4.718734 4.644352 3.519849 1.616905 2.999628 2.401188 6.187972 6.692182 6.570698 0.000000 5.863918 3.949950 4.454445 3.105849 4.627981 4.438156 3.519246 2.634938 3.166016 2.907888 5.827045 6.369163 6.581397 1.532750 0.000000 6.346298 3.946040 3.928035 3.373600 5.159431 5.455670 4.503435 2.581019 4.282549 3.764463 6.317365 7.154554 6.709554 1.536763 2.517791 0.000000 6.002871 4.311796 5.015780 3.313418 4.738640 4.241854 3.302856 2.868906 2.742539 2.575147 6.073347 6.334313 6.794921 2.186153 1.096137 3.483874 0.000000 4.989748 3.295398 3.748059 2.791215 3.885027 3.882003 3.226645 2.911119 3.302279 3.336346 4.837390 5.531960 5.749080 2.182101 1.097384 2.781079 1.766042 0.000000 6.753162 4.898757 5.275644 4.158678 5.599618 5.467536 4.604626 3.597249 4.225797 3.892083 6.591487 7.275049 7.488894 2.191684 1.097129 2.776929 1.771327 1.767809 0.000000 6.869353 4.379001 4.267094 3.800436 5.675828 6.007194 5.006789 2.825329 4.714859 4.088300 6.935798 7.714906 7.086527 2.193384 3.483223 1.095319 4.343735 3.810819 3.768320 0.000000 7.131671 4.853724 4.783106 4.340186 6.010106 6.301453 5.384110 3.558047 5.124290 4.585642 6.975390 7.934313 7.555161 2.193988 2.738061 1.097177 3.760977 3.073966 2.543230 1.770590 0.000000 5.542934 3.253521 3.041479 3.056775 4.496064 5.021384 4.280236 2.820604 4.387926 4.098757 5.425486 6.426740 5.866893 2.183701 2.815969 1.098446 3.818046 2.632873 3.189453 1.768640 1.766096 0.000000 6.093308 3.747506 4.138872 2.731684 4.740110 4.666792 3.536031 1.617238 3.007736 2.396376 6.612302 6.703788 6.218048 2.784879 4.121556 3.284574 4.367239 4.468241 4.958667 2.939318 4.296873 3.622974 0.000000 7.570372 5.200755 5.580859 4.079803 6.180587 5.971059 4.741201 2.625254 3.886759 3.008460 8.058354 8.141634 7.740960 3.185708 4.593008 3.725583 4.763941 5.233246 5.221091 3.207382 4.507819 4.416591 1.533121 0.000000 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88493 0.17679 0.23266 0.23042 0.74019 0.44765 0.54992 0.54719 0.49041 0.12759 0.34599 0.33209 0.08828 -0.01363 0.01558 0.00948 0.00959 0.01559 0.00716 0.01795 0.00727 1.10437 0.88461 0.23782 0.20977 0.19427 0.75188 0.52690 0.47871 0.48232 0.49183 0.19146 0.16300 0.34102 0.05063 -0.05005 0.03938 0.03326 0.00737 0.01159 0.01088 0.01675 0.02683 0.26897 0.48141 0.01758 -0.07082 0.00736 0.01157 0.00710 1.10458 0.88440 0.25020 0.20729 0.16909 0.76915 0.55327 0.48491 0.42686 0.52310 0.18596 0.16222 0.31951 0.44573 -0.09670 0.18987 0.04054 0.00802 0.01271 0.01355 0.02814 0.01478 1.09540 0.89596 0.25329 0.25439 0.27965 0.87134 0.58821 0.58874 0.63501 0.60883 0.29499 0.29766 0.49512 -0.33788 -0.07124 -0.07567 -0.05918 0.00577 0.00827 0.00896 0.01487 0.01617 1.09591 0.89538 0.21008 0.28603 0.23958 0.92932 0.50756 0.63900 0.55204 0.82687 0.11466 0.30206 0.39260 -0.10093 0.15438 0.08009 0.03114 0.00680 0.01289 0.00789 0.00988 0.02236 1.09561 0.89566 0.26723 0.25587 0.24611 0.89566 0.61318 0.58436 0.56984 0.72128 0.30860 0.29280 0.45986 -0.54175 0.22809 -0.01234 -0.04282 0.00570 0.00741 0.00668 0.01513 0.01238 1.13241 0.85437 0.14088 0.12982 0.19491 0.62226 0.33368 0.32032 0.42211 0.22222 0.03104 0.13325 0.12684 0.11581 -0.02302 -0.14926 0.10946 0.03388 0.01967 0.02472 0.02263 0.02274 0.18747 0.42621 0.02510 -0.00608 0.03635 0.01514 0.00620 0.25632 0.57740 0.24112 0.05067 0.00711 0.00495 0.00205 0.27069 0.47510 0.02433 -0.00651 0.00440 0.00762 0.00992 0.26956 0.46855 0.01873 0.00400 0.00301 0.01343 0.00564 0.27067 0.47577 0.03228 -0.00327 0.00600 0.00519 0.01081 1.10434 0.88509 0.21127 0.21075 0.20923 0.72466 0.50351 0.51258 0.50949 0.49250 0.34770 0.27551 0.27077 -0.37164 0.02800 -0.09511 -0.05496 0.01650 0.00685 0.01211 0.01449 0.00817 1.10431 0.88497 0.21463 0.21555 0.21097 0.73333 0.50745 0.50778 0.50618 0.49824 0.33982 0.34429 0.26862 0.30984 -0.00045 0.03222 0.01006 0.01118 0.00797 0.01248 0.00961 0.00606 1.10431 0.88494 0.21292 0.21083 0.21668 0.73261 0.50557 0.50469 0.51007 0.50336 0.32393 0.28454 0.35258 0.23462 -0.00375 0.01003 0.02156 0.01025 0.00250 0.01336 0.01490 0.00632 0.27222 0.48615 0.06864 -0.00113 0.00636 0.01092 0.00491 0.27225 0.48488 0.06804 -0.01006 0.01221 0.00504 0.00488 0.27233 0.48479 0.07074 -0.00523 0.00603 0.00835 0.00762 0.27267 0.48014 0.06626 0.01132 0.00530 0.00535 0.01178 0.27205 0.48397 0.07169 -0.00109 0.00564 0.00837 0.00803 0.27205 0.48746 0.07431 -0.00985 0.01223 0.00467 0.00502 1.10435 0.88509 0.20120 0.20279 0.22645 0.72530 0.49164 0.49081 0.54106 0.49925 0.27044 0.30340 0.33623 -0.29922 -0.06074 -0.01537 -0.00095 0.01153 0.00919 0.01098 0.01113 0.01561 1.10430 0.88498 0.21071 0.21569 0.21501 0.73298 0.50701 0.50883 0.50644 0.49307 0.26023 0.33556 0.34906 0.18297 -0.01898 0.00238 0.02836 0.01201 0.00837 0.00637 0.00824 0.01214 1.10431 0.88496 0.21570 0.21212 0.21331 0.73340 0.50815 0.50698 0.50526 0.49542 0.34105 0.28505 0.32753 0.25504 0.00138 -0.01039 0.04288 0.01716 0.00269 0.00710 0.00966 0.01068 0.27161 0.48569 0.05872 -0.00550 0.00751 0.00857 0.00578 0.27293 0.48118 0.07242 0.00546 0.00519 0.01056 0.00690 0.27241 0.48549 0.07511 -0.00283 0.00492 0.00504 0.01210 0.27245 0.48443 0.07081 -0.00073 0.00517 0.00489 0.01194 0.27264 0.48550 0.06485 -0.00529 0.01204 0.00541 0.00504 0.27173 0.48515 0.05810 -0.00471 0.00714 0.00940 0.00533 0.27420 0.48085 0.07921 -0.02063 0.01233 0.00509 0.00506 0.27213 0.48525 0.07969 -0.04025 0.00685 0.00893 0.00653 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C H C N N N B H H H H H C C C H H H H H H C C C H H H H H H H H -0.367403 -0.204610 0.276840 -0.697207 0.331341 -0.215592 0.115455 0.159262 0.309603 -0.139624 0.214450 0.217075 0.202542 0.178189 -0.735124 -0.656818 0.151913 0.162771 0.155375 0.147182 0.151339 0.154099 0.039859 -0.565711 -0.669424 0.167622 0.145368 0.147756 0.151048 0.159811 0.167850 0.163899 0.180866 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.394101 -0.375978 -0.366462 -0.343139 -0.323831 0.032409 0.034740 0.048022 0.053875 0.054724 1.187043 1.405957 1.352900 1.402145 1.367111 1.626690 0.149465 0.140236 0.267270 0.132604 5.415458963059D+02 6.1922 0.3601 -0.6437 6.2360 -91.7603 -90.1415 -89.7761 -9.6774 3.9598 0.7396 -1.2010 0.4178 0.7832 -9.6774 3.9598 0.7396 602.9666 479.0982 -194.1363 211.6445 184.1794 -80.3472 202.9630 159.8478 -61.3953 -8.3054 -4442.3299 -2900.6648 -1485.7984 -1544.3991 743.4050 -1490.9772 328.4488 685.2894 333.1172 -1253.0791 -1015.6568 -721.5194 150.0664 237.8569 -501.0723 0 -544.0080588 6.531E-9 1.625E-6 -0.8928883,0.310613,0.5822753,-7.1948994,2.9440045,0.5498675 C01 [X(C9H20B1N3)] 2.4361945 0.1416674 -0.2532497 -0.000005626 0.000007435 -0.000003310 0.000001128 0.000001345 -0.000001038 0.000001070 0.000000259 -0.000000839 -0.000002897 -0.000001289 0.000001138 0.000001854 -0.000002026 -0.000000875 0.000000536 0.000004787 -0.000002486 -0.000003202 -0.000000083 0.000000764 -0.000000144 -0.000001380 0.000000801 -0.000001884 0.000000435 0.000000360 -0.000000736 0.000000901 0.000000191 -0.000001001 -0.000000017 -0.000000101 0.000000163 0.000004081 -0.000001557 -0.000001087 0.000000592 -0.000002015 0.000000848 -0.000000669 0.000000390 -0.000001143 -0.000000853 0.000001554 0.000000149 0.000000499 -0.000001168 -0.000001173 0.000000135 0.000000519 -0.000000247 0.000000513 -0.000000560 -0.000000709 -0.000000320 0.000000014 0.000002007 -0.000000447 0.000000665 0.000000967 -0.000000728 0.000000176 0.000001275 0.000000047 -0.000000730 0.000000530 -0.000001194 0.000000562 0.000002318 -0.000001260 0.000000667 0.000000151 -0.000001819 -0.000000311 0.000000158 -0.000001809 0.000001602 0.000001008 -0.000001896 0.000001330 0.000001481 -0.000002040 0.000001596 0.000001406 -0.000000729 0.000001089 0.000001083 0.000000018 -0.000000003 -0.000000170 -0.000000397 0.000000915 0.000000391 -0.000001586 0.000000064 0.000001494 -0.000000506 0.000000595 160.92739999999998 AuxInfo=1/0/N:15,16,24,25,1,2,14,23,4,8,7,6,5/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,12.2/rA:33nCC3HC3NN2NB4HHHHHCCCHHHHHHCCCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s1;s1;s8;s14;s14;s15;s15;s15;s16;s16;s16;s8;s23;s23;s24;s24;s24;s25;s25;s25;s14;s23;/rC:1.6964,-.2104,-.1603;-.2394,-1.6805,.5386;.3825,-2.5234,.7882;-1.5971,-1.4755,.5807;.2954,-.5157,.08;-.6327,.3901,-.1637;-1.753,-.2002,.1408;-3.0535,-2.0864,.9101;-3.0487,-.2664,.2758;-3.7729,-.9074,.5656;2.0781,-.8391,-.9645;1.7626,.8363,-.4469;2.2682,-.3815,.7512;-3.5794,-3.1918,-.1438;-3.3658,-2.7936,-1.6074;-2.9116,-4.5452,.14;-3.8406,-1.8334,-1.8349;-2.2983,-2.6924,-1.837;-3.7784,-3.5408,-2.2954;-3.1222,-4.8977,1.1544;-3.2522,-5.3179,-.5591;-1.8214,-4.4723,.0355;-3.3786,-2.2923,2.479;-4.8326,-2.7002,2.738;-3.0132,-1.0727,3.333;-5.522,-1.9315,2.3677;-5.0893,-3.6378,2.237;-5.0312,-2.8304,3.8082;-3.2009,-1.251,4.3982;-1.9594,-.798,3.2225;-3.6105,-.2016,3.0369;-4.6595,-3.3193,.0077;-2.7374,-3.1255,2.8102; Gaussian 16 GINC-IRENE3269 ZOUBRITL MeQHBiPr TS1 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.92739999999998 AuxInfo=1/0/N:15,16,24,25,1,2,14,23,4,8,7,6,5/E:(1,2,3,4)(7,8)/CRV:6.3,9.3,10.4,12.2/rA:33nCC3HC3NN2NB4HHHHHCCCHHHHHHCCCHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s8;s1;s1;s1;s8;s14;s14;s15;s15;s15;s16;s16;s16;s8;s23;s23;s24;s24;s24;s25;s25;s25;s14;s23;/rC:1.6964,-.2104,-.1603;-.2394,-1.6805,.5386;.3825,-2.5234,.7882;-1.5971,-1.4755,.5807;.2954,-.5157,.08;-.6327,.3901,-.1637;-1.753,-.2002,.1408;-3.0535,-2.0864,.9101;-3.0487,-.2664,.2758;-3.7729,-.9074,.5656;2.0781,-.8391,-.9645;1.7626,.8363,-.4469;2.2682,-.3815,.7512;-3.5794,-3.1918,-.1438;-3.3658,-2.7936,-1.6074;-2.9116,-4.5452,.14;-3.8406,-1.8334,-1.8349;-2.2983,-2.6924,-1.837;-3.7784,-3.5408,-2.2954;-3.1222,-4.8977,1.1544;-3.2522,-5.3179,-.5591;-1.8214,-4.4723,.0355;-3.3786,-2.2923,2.479;-4.8326,-2.7002,2.738;-3.0132,-1.0727,3.333;-5.522,-1.9315,2.3677;-5.0893,-3.6378,2.237;-5.0312,-2.8304,3.8082;-3.2009,-1.251,4.3982;-1.9594,-.798,3.2225;-3.6105,-.2016,3.0369;-4.6595,-3.3193,.0077;-2.7374,-3.1255,2.8102; MeQHBiPr TS1 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 R32 R33 R34 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 14 14 15 15 15 16 16 16 23 23 23 24 24 24 25 25 25 5 11 12 13 3 4 5 7 8 6 7 9 10 14 23 10 15 16 32 17 18 19 20 21 22 24 25 33 26 27 28 29 30 31 1.4539 1.0899 1.0873 1.0895 1.0768 1.3737 1.3613 1.358 1.6134 1.3195 1.3024 1.3044 1.4235 1.6152 1.6154 1.0096 1.5318 1.5357 1.0981 1.0951 1.0966 1.0963 1.0943 1.0963 1.0976 1.5322 1.5331 1.1023 1.0969 1.0937 1.0963 1.0962 1.0946 1.0969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A53 A54 A55 A56 A57 A58 A59 A60 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 14 8 8 8 8 15 15 16 14 14 14 17 17 18 14 14 14 20 20 21 8 8 8 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 23 14 23 23 9 15 16 32 16 32 32 17 18 19 18 19 19 20 21 22 21 22 22 24 25 33 25 33 33 26 27 28 27 28 28 29 30 31 30 31 31 109.7781 107.721 109.5437 109.8459 110.0607 109.8552 132.8841 121.4012 105.7144 104.1083 147.3422 108.5473 127.8705 120.2096 111.9167 104.5225 113.7381 95.3451 114.8217 115.3561 104.1425 103.8234 118.748 103.4626 113.5902 109.9363 108.0408 110.1835 107.4034 107.4511 111.4665 111.0813 111.719 107.316 107.703 107.3332 111.8077 111.6037 110.8396 107.7174 107.5072 107.1411 112.8959 113.06 105.728 110.1085 107.4581 107.1762 110.6577 111.9312 111.6271 107.3769 107.3964 107.63 111.7818 111.8898 110.5851 107.6862 107.3517 107.3197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D75 D76 D77 D78 D79 D80 D81 D82 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 14 23 4 4 4 10 10 10 23 23 23 4 4 4 10 10 10 14 14 14 8 8 8 16 16 16 32 32 32 8 8 8 15 15 15 32 32 32 8 8 8 25 25 25 33 33 33 8 8 8 24 24 24 33 33 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 23 10 14 23 7 7 4 9 9 9 15 16 32 15 16 32 15 16 32 24 25 33 24 25 33 24 25 33 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 64.9011 -114.3895 -175.5181 5.1913 -56.0596 124.6497 179.8123 -0.8575 0.0177 179.3479 0.807 -179.8538 -179.3694 -0.0301 -0.0005 -179.6193 -179.9792 -71.6997 71.9679 -0.6644 107.6151 -108.7174 179.4256 0.0292 -0.0173 0.5731 -116.7097 118.3457 -45.0744 78.9041 -164.1183 57.7748 -178.2466 -61.269 172.5629 -63.4585 53.5191 172.5158 46.6843 -70.2732 69.6443 -56.1872 -173.1447 -45.3152 -171.1467 71.8959 -56.5724 63.0549 -177.1269 179.5833 -60.7894 59.0289 62.8355 -177.5372 -57.7189 59.0866 179.8168 -60.8476 -174.9769 -54.2466 65.0889 -58.2588 62.4715 -178.193 -60.2317 59.4961 -179.7831 67.1713 -173.1009 -52.3801 -176.4176 -56.6898 64.031 -177.4871 -56.614 62.9648 55.201 176.0741 -64.3471 -61.3864 59.4868 179.0655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.05501 0.00013 0.00209 0.00249 0.00278 0.00307 0.00347 0.00393 0.00532 0.00613 0.00985 0.01572 0.02257 0.02697 0.02969 0.03272 0.03859 0.03956 0.04092 0.04118 0.04392 0.04561 0.04571 0.04586 0.04599 0.04645 0.04660 0.04693 0.04771 0.04954 0.05559 0.06004 0.06045 0.06107 0.07680 0.10267 0.10963 0.11676 0.11756 0.11998 0.12077 0.12477 0.12591 0.12834 0.13139 0.13488 0.13653 0.14113 0.14754 0.14849 0.14956 0.15013 0.15874 0.16913 0.17136 0.17792 0.17825 0.18110 0.18896 0.19863 0.21284 0.23243 0.24850 0.27814 0.28479 0.28875 0.29829 0.29856 0.31158 0.31969 0.32627 0.32788 0.32864 0.32942 0.32974 0.33128 0.33200 0.33338 0.33427 0.33952 0.34016 0.34171 0.34243 0.34620 0.34885 0.35742 0.37543 0.37955 0.40626 0.46412 0.48658 0.56275 0.59364 R12 R16 R13 A24 A11 1 0.68525 -0.63177 0.17145 -0.16340 -0.11545 A12 A17 D44 D37 D46 Angle between quadratic step and forces= 85.37 degrees. 1 2 0.00045493 0.00000039 0.00000038 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.74742 2.05953 2.05468 2.05891 2.03490 2.59595 2.57245 2.56621 3.04888 2.49355 2.46109 2.46498 2.69003 3.05234 3.05262 1.90788 2.89473 2.90205 2.07508 2.06952 2.07227 2.07166 2.06784 2.07170 2.07412 2.89544 2.89712 2.08313 2.07291 2.06671 2.07167 2.07142 2.06843 2.07292 1.91599 1.88009 1.91190 1.91717 1.92092 1.91733 2.31926 2.11885 1.84506 1.81703 2.57161 1.89451 2.23176 2.09805 1.95331 1.82426 1.98510 1.66409 2.00402 2.01334 1.81763 1.81206 2.07254 1.80576 1.98252 1.91875 1.88567 1.92306 1.87454 1.87538 1.94546 1.93873 1.94986 1.87302 1.87977 1.87332 1.95141 1.94785 1.93452 1.88002 1.87636 1.86996 1.97041 1.97327 1.84530 1.92176 1.87550 1.87058 1.93134 1.95357 1.94826 1.87408 1.87442 1.87850 1.95096 1.95285 1.93007 1.87948 1.87364 1.87308 1.13274 -1.99647 -3.06337 0.09060 -0.97842 2.17555 3.13832 -0.01497 0.00031 3.13021 0.01408 -3.13904 -3.13059 -0.00053 -0.00001 -3.13495 -3.14123 -1.25140 1.25608 -0.01160 1.87824 -1.89748 3.13157 0.00051 -0.00030 0.01000 -2.03697 2.06552 -0.78670 1.37714 -2.86440 1.00836 -3.11099 -1.06935 3.01179 -1.10756 0.93408 3.01097 0.81479 -1.22650 1.21552 -0.98065 -3.02194 -0.79090 -2.98707 1.25482 -0.98738 1.10052 -3.09145 3.13432 -1.06097 1.03025 1.09669 -3.09861 -1.00739 1.03126 3.13840 -1.06199 -3.05392 -0.94678 1.13602 -1.01681 1.09033 -3.11005 -1.05124 1.03840 -3.13781 1.17236 -3.02118 -0.91420 -3.07907 -0.98942 1.11755 -3.09773 -0.98810 1.09894 0.96344 3.07307 -1.12307 -1.07139 1.03824 3.12528 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00004 0.00002 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00161 -0.00187 -0.00161 -0.00187 -0.00157 -0.00183 0.00002 -0.00012 -0.00001 -0.00016 -0.00026 -0.00001 -0.00023 0.00002 0.00001 0.00009 0.00010 0.00008 0.00008 -0.00005 -0.00006 -0.00007 0.00021 -0.00001 -0.00000 0.00006 0.00008 0.00007 -0.00001 -0.00001 -0.00000 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00004 0.00002 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00161 -0.00187 -0.00161 -0.00187 -0.00157 -0.00183 0.00002 -0.00012 -0.00001 -0.00016 -0.00026 -0.00001 -0.00023 0.00002 0.00001 0.00009 0.00010 0.00008 0.00008 -0.00005 -0.00006 -0.00007 0.00021 -0.00001 -0.00000 0.00006 0.00008 0.00007 -0.00001 -0.00001 -0.00000 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 2.74742 2.05953 2.05468 2.05892 2.03490 2.59596 2.57245 2.56622 3.04888 2.49355 2.46110 2.46499 2.69005 3.05234 3.05261 1.90788 2.89473 2.90204 2.07508 2.06952 2.07227 2.07167 2.06785 2.07170 2.07412 2.89544 2.89712 2.08314 2.07291 2.06671 2.07167 2.07143 2.06843 2.07292 1.91595 1.88010 1.91194 1.91719 1.92090 1.91734 2.31926 2.11885 1.84507 1.81703 2.57160 1.89451 2.23176 2.09806 1.95332 1.82426 1.98511 1.66408 2.00400 2.01336 1.81762 1.81208 2.07255 1.80577 1.98252 1.91876 1.88567 1.92306 1.87454 1.87537 1.94546 1.93874 1.94987 1.87301 1.87977 1.87331 1.95141 1.94786 1.93452 1.88002 1.87635 1.86996 1.97042 1.97326 1.84530 1.92176 1.87549 1.87057 1.93135 1.95357 1.94826 1.87408 1.87442 1.87849 1.95096 1.95284 1.93008 1.87948 1.87364 1.87308 1.13113 -1.99834 -3.06497 0.08874 -0.98000 2.17371 3.13834 -0.01509 0.00029 3.13005 0.01383 -3.13906 -3.13081 -0.00051 0.00000 -3.13486 -3.14113 -1.25131 1.25616 -0.01164 1.87817 -1.89754 3.13178 0.00050 -0.00030 0.01006 -2.03688 2.06559 -0.78671 1.37713 -2.86441 1.00833 -3.11102 -1.06937 3.01178 -1.10757 0.93408 3.01100 0.81482 -1.22646 1.21555 -0.98063 -3.02191 -0.79088 -2.98706 1.25484 -0.98735 1.10054 -3.09142 3.13434 -1.06096 1.03027 1.09671 -3.09858 -1.00736 1.03117 3.13831 -1.06208 -3.05401 -0.94686 1.13594 -1.01690 1.09024 -3.11014 -1.05125 1.03840 -3.13782 1.17235 -3.02118 -0.91421 -3.07908 -0.98943 1.11754 -3.09770 -0.98807 1.09897 0.96346 3.07309 -1.12305 -1.07137 1.03826 3.12531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.003245 0.000455 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.744559e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 9 14 14 14 15 15 15 16 16 16 23 23 23 24 24 24 25 25 25 5 11 12 13 3 4 5 7 8 6 7 9 10 14 23 10 15 16 32 17 18 19 20 21 22 24 25 33 26 27 28 29 30 31 1.4539 1.0899 1.0873 1.0895 1.0768 1.3737 1.3613 1.358 1.6134 1.3195 1.3024 1.3044 1.4235 1.6152 1.6154 1.0096 1.5318 1.5357 1.0981 1.0951 1.0966 1.0963 1.0943 1.0963 1.0976 1.5322 1.5331 1.1023 1.0969 1.0937 1.0963 1.0962 1.0946 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 14 8 8 8 8 15 15 16 14 14 14 17 17 18 14 14 14 20 20 21 8 8 8 24 24 25 23 23 23 26 26 27 23 23 23 29 29 30 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 23 14 23 23 9 15 16 32 16 32 32 17 18 19 18 19 19 20 21 22 21 22 22 24 25 33 25 33 33 26 27 28 27 28 28 29 30 31 30 31 31 109.7781 107.721 109.5437 109.8459 110.0607 109.8552 132.8841 121.4012 105.7144 104.1083 147.3422 108.5473 127.8705 120.2096 111.9167 104.5225 113.7381 95.3451 114.8217 115.3561 104.1425 103.8234 118.748 103.4626 113.5902 109.9363 108.0408 110.1835 107.4034 107.4511 111.4665 111.0813 111.719 107.316 107.703 107.3332 111.8077 111.6037 110.8396 107.7174 107.5072 107.1411 112.8959 113.06 105.728 110.1085 107.4581 107.1762 110.6577 111.9312 111.6271 107.3769 107.3964 107.63 111.7818 111.8898 110.5851 107.6862 107.3517 107.3197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 14 23 4 4 4 10 10 10 23 23 23 4 4 4 10 10 10 14 14 14 8 8 8 16 16 16 32 32 32 8 8 8 15 15 15 32 32 32 8 8 8 25 25 25 33 33 33 8 8 8 24 24 24 33 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 23 10 14 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0.000000 2.529177 0.000000 2.824142 1.076822 0.000000 3.605010 1.373718 2.249434 0.000000 1.453874 1.361283 2.130761 2.180173 0.000000 2.405303 2.221527 3.228804 2.228035 1.319530 0.000000 3.462539 2.154219 3.221328 1.357982 2.073438 1.302353 0.000000 5.217912 2.867420 3.465831 1.613399 3.790957 3.625762 2.416818 0.000000 4.765450 3.156133 4.138841 1.913660 3.359099 2.541874 1.304413 1.927390 0.000000 5.561120 3.617227 4.464149 2.248844 4.115861 3.475055 2.181885 1.423500 1.009604 0.000000 1.089859 2.887606 2.963797 4.037283 2.091382 3.082395 4.038288 5.603918 5.305777 6.048209 0.000000 1.087287 3.363552 3.836384 4.205655 2.063556 2.452976 3.712059 5.794726 4.988724 5.891338 1.781734 0.000000 1.089527 2.832083 2.853993 4.020717 2.088210 3.138106 4.071314 5.590412 5.339379 6.066815 1.785911 1.781563 0.000000 6.059880 3.728942 4.124504 2.720294 4.714345 4.638161 3.516546 1.615228 3.002558 2.399771 6.181903 6.697315 6.549262 0.000000 5.864562 3.952109 4.456667 3.107065 4.630417 4.437360 3.519021 2.633591 3.167663 2.906124 5.819799 6.389386 6.566893 1.531825 0.000000 6.333550 3.937778 3.919011 3.368317 5.150272 5.444492 4.496853 2.580485 4.283178 3.762549 6.312884 7.152162 6.673872 1.535697 2.515582 0.000000 6.008056 4.315780 5.019129 3.316133 4.744425 4.245846 3.305889 2.866870 2.745484 2.573789 6.064462 6.360036 6.790720 2.184872 1.095144 3.481096 0.000000 4.992890 3.302485 3.755871 2.795998 3.891008 3.882747 3.228027 2.912738 3.303412 3.336609 4.832077 5.556552 5.735169 2.181155 1.096600 2.778054 1.765437 0.000000 6.754520 4.900733 5.277960 4.158824 5.602642 5.467302 4.604045 3.593925 4.226752 3.888463 6.585546 7.299261 7.471618 2.188877 1.096278 2.773424 1.769554 1.766544 0.000000 6.849589 4.363460 4.248973 3.790338 5.660007 5.991221 4.996833 2.822690 4.714448 4.085647 6.928540 7.700880 7.043773 2.191873 3.480510 1.094256 4.340770 3.806566 3.764693 0.000000 7.122784 4.849009 4.778652 4.336241 6.004598 6.292778 5.378528 3.555354 5.124073 4.581315 6.974002 7.939496 7.520682 2.190884 2.735666 1.096298 3.757141 3.071826 2.539656 1.769015 0.000000 5.529631 3.248098 3.036760 3.054283 4.487500 5.009529 4.273974 2.824087 4.387906 4.098524 5.422793 6.423348 5.828580 2.182273 2.811125 1.097576 3.813121 2.627087 3.182898 1.767674 1.765166 0.000000 6.087297 3.740849 4.130132 2.728498 4.733868 4.660294 3.533619 1.615374 3.011150 2.394707 6.614029 6.691838 6.206649 2.779969 4.117100 3.280939 4.362820 4.467063 4.951153 2.934032 4.289560 3.626004 0.000000 7.564819 5.193715 5.570483 4.077096 6.175201 5.967246 4.741214 2.623541 3.894575 3.009372 8.057949 8.133077 7.729487 3.180681 4.587261 3.720745 4.758899 5.230007 5.210892 3.203534 4.496760 4.417141 1.532199 0.000000 5.926781 3.983996 4.484592 3.121414 4.673233 4.475830 3.541126 2.626762 3.161962 2.874627 6.666721 6.382798 5.919148 4.110872 5.243517 4.718497 5.288798 5.464759 6.193308 4.403326 5.764360 4.883804 1.533092 2.512603 0.000000 7.839479 5.595921 6.140692 4.336631 6.409339 5.975110 4.707588 2.870858 3.642155 2.712099 8.370107 8.285391 8.105696 3.416045 4.603681 4.313734 4.527534 5.352583 5.232071 4.003716 5.018525 5.058559 2.176413 1.096938 2.821994 0.000000 7.971110 5.498791 5.768958 4.428825 6.587444 6.468952 5.228919 2.882979 4.401841 3.461412 8.333891 8.612132 8.181889 2.854211 4.296775 3.156384 4.625533 5.027927 4.719147 2.574645 3.743693 4.027594 2.189849 1.093655 3.477280 1.765200 0.000000 8.238566 5.913911 6.206704 4.903723 6.901471 6.744927 5.578050 3.586625 4.793991 3.974432 8.791325 8.815148 8.283957 4.225711 5.666074 4.570453 5.852954 6.273443 6.271280 3.867965 5.331590 5.218430 2.188066 1.096279 2.718078 1.767535 1.767529 0.000000 6.770946 4.883779 5.243265 4.146818 5.604585 5.486250 4.617977 3.589735 4.241045 3.890267 7.536347 7.243463 6.630777 4.953682 6.202772 5.391414 6.292865 6.462920 7.097971 4.881280 6.412243 5.595772 2.190683 2.742042 1.096151 3.158082 3.732781 2.488505 0.000000 5.015324 3.307662 3.793084 2.751303 3.878055 3.825956 3.145950 2.864307 3.186287 3.218743 5.816778 5.476218 4.914606 4.436903 5.411935 4.944672 5.494440 5.413131 6.424913 4.736713 6.033346 4.865842 2.190819 3.479683 1.094566 3.835036 4.339548 3.729564 1.768795 0.000000 6.195564 4.448947 5.137289 3.421979 4.908955 4.411432 3.440592 2.895911 2.818435 2.575329 6.984160 6.487226 6.309944 4.365683 5.324382 5.267637 5.143052 5.628601 6.293891 5.082936 6.263930 5.518030 2.176289 2.797514 1.096944 2.663547 3.825531 3.086153 1.766930 1.765290 0.000000 7.077415 4.743885 5.163699 3.620244 5.693473 5.477502 4.265422 2.216605 3.462127 2.629495 7.245104 7.662800 7.561479 1.098085 2.135062 2.139063 2.504760 3.061179 2.475841 2.483847 2.509191 3.063449 2.966926 2.804947 4.337668 2.870432 2.292545 3.849830 5.067683 4.897146 4.471785 0.000000 6.081082 3.672612 3.766236 2.998973 4.843840 5.062877 4.080711 2.188607 3.833365 3.321275 6.531862 6.823076 6.068344 3.072327 4.474442 3.029120 4.946134 4.687902 5.227210 2.455683 4.052612 3.217391 1.102347 2.139215 2.136280 3.061994 2.474364 2.518921 2.500090 2.488470 3.059970 3.403816 0.000000 1.0939284 0.5109388 0.4149555 1 -544.008058782 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 6.69D+01 2.63D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.01D+01 6.48D-01. 99 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 1.74D-01 3.97D-02. 99 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 1.50D-03 4.16D-03. 99 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 1.19D-05 3.09D-04. 99 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 6.91D-08 1.99D-05. 98 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 4.28D-10 1.34D-06. 28 vectors produced by pass 7 Test12= 1.88D-14 1.00D-09 XBig12= 2.40D-12 1.29D-07. 3 vectors produced by pass 8 Test12= 1.88D-14 1.00D-09 XBig12= 1.29D-14 9.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 723 with 102 vectors. Isotropic polarizability for W= 0.000000 165.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 46 47 48 49 50 51 52 53 54 55 O O O O O V V V V V -0.394101 -0.375978 -0.366462 -0.343139 -0.323831 0.032409 0.034740 0.048022 0.053875 0.054724 1.187043 1.405957 1.352900 1.402145 1.367111 1.626689 0.149465 0.140236 0.267270 0.132604 5.415458958063D+02 PT132242.299S 2021-03-15T19:19:12.000 -10.30642 -10.25777 -10.25400 -10.25377 -10.25264 -10.24553 -10.24423 -6.80720 -1.24375 -1.04990 -0.93845 -0.87272 -0.86458 -0.85527 -0.76705 -0.76159 -0.75702 -0.71760 -0.67840 -0.64887 -0.64612 -0.61283 -0.58930 -0.56088 -0.53649 -0.52886 -0.52275 -0.52004 -0.50942 -0.50034 -0.47934 -0.46646 -0.45747 -0.45272 -0.45018 -0.43807 -0.41017 -0.40595 -0.40194 -0.40011 -0.39410 -0.37598 -0.36646 -0.34314 -0.32383 0.03241 0.03474 0.04802 0.05387 0.05472 0.06433 0.06980 0.07097 0.07292 0.07849 0.08612 0.09156 0.09207 0.09776 0.10014 0.10329 0.10645 0.11487 0.11693 0.11898 0.12168 0.12970 0.13259 0.14196 0.14536 0.14899 0.15284 0.15543 0.15945 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33 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88493 0.17679 0.23266 0.23042 0.74019 0.44765 0.54992 0.54719 0.49041 0.12759 0.34599 0.33209 0.08828 -0.01363 0.01558 0.00948 0.00959 0.01559 0.00716 0.01795 0.00727 1.10437 0.88461 0.23782 0.20977 0.19427 0.75188 0.52690 0.47871 0.48232 0.49183 0.19146 0.16300 0.34102 0.05063 -0.05005 0.03938 0.03326 0.00737 0.01159 0.01088 0.01675 0.02683 0.26897 0.48141 0.01758 -0.07082 0.00736 0.01157 0.00710 1.10458 0.88440 0.25020 0.20729 0.16909 0.76915 0.55327 0.48491 0.42686 0.52310 0.18596 0.16222 0.31951 0.44573 -0.09670 0.18987 0.04054 0.00802 0.01271 0.01355 0.02814 0.01478 1.09540 0.89596 0.25329 0.25439 0.27965 0.87134 0.58821 0.58874 0.63501 0.60883 0.29499 0.29766 0.49512 -0.33788 -0.07124 -0.07567 -0.05918 0.00577 0.00827 0.00896 0.01487 0.01617 1.09591 0.89538 0.21008 0.28603 0.23958 0.92932 0.50756 0.63900 0.55204 0.82687 0.11466 0.30206 0.39260 -0.10093 0.15438 0.08009 0.03114 0.00680 0.01289 0.00789 0.00988 0.02236 1.09561 0.89566 0.26723 0.25587 0.24611 0.89566 0.61318 0.58436 0.56984 0.72128 0.30860 0.29280 0.45986 -0.54175 0.22809 -0.01234 -0.04282 0.00570 0.00741 0.00668 0.01513 0.01238 1.13241 0.85437 0.14088 0.12982 0.19491 0.62226 0.33368 0.32032 0.42211 0.22222 0.03104 0.13325 0.12684 0.11581 -0.02302 -0.14926 0.10946 0.03388 0.01967 0.02472 0.02263 0.02274 0.18747 0.42621 0.02510 -0.00608 0.03635 0.01514 0.00620 0.25632 0.57740 0.24112 0.05067 0.00711 0.00495 0.00205 0.27069 0.47510 0.02433 -0.00651 0.00440 0.00762 0.00992 0.26956 0.46855 0.01873 0.00400 0.00301 0.01343 0.00564 0.27067 0.47577 0.03228 -0.00327 0.00600 0.00519 0.01081 1.10434 0.88509 0.21127 0.21075 0.20923 0.72466 0.50351 0.51258 0.50949 0.49250 0.34770 0.27551 0.27077 -0.37164 0.02800 -0.09511 -0.05496 0.01650 0.00685 0.01211 0.01449 0.00817 1.10431 0.88497 0.21463 0.21555 0.21097 0.73333 0.50745 0.50778 0.50618 0.49824 0.33982 0.34429 0.26862 0.30984 -0.00045 0.03222 0.01006 0.01118 0.00797 0.01248 0.00961 0.00606 1.10431 0.88494 0.21292 0.21083 0.21668 0.73261 0.50557 0.50469 0.51007 0.50336 0.32393 0.28454 0.35258 0.23462 -0.00375 0.01003 0.02156 0.01025 0.00250 0.01336 0.01490 0.00632 0.27222 0.48615 0.06864 -0.00113 0.00636 0.01092 0.00491 0.27225 0.48488 0.06804 -0.01006 0.01221 0.00504 0.00488 0.27233 0.48479 0.07074 -0.00523 0.00603 0.00835 0.00762 0.27267 0.48014 0.06626 0.01132 0.00530 0.00535 0.01178 0.27205 0.48397 0.07169 -0.00109 0.00564 0.00837 0.00803 0.27205 0.48746 0.07431 -0.00985 0.01223 0.00467 0.00502 1.10435 0.88509 0.20120 0.20279 0.22645 0.72530 0.49164 0.49081 0.54106 0.49925 0.27044 0.30340 0.33623 -0.29922 -0.06074 -0.01537 -0.00095 0.01153 0.00919 0.01098 0.01113 0.01561 1.10430 0.88498 0.21071 0.21569 0.21501 0.73298 0.50701 0.50883 0.50644 0.49307 0.26023 0.33556 0.34906 0.18297 -0.01898 0.00238 0.02836 0.01201 0.00837 0.00637 0.00824 0.01214 1.10431 0.88496 0.21570 0.21212 0.21331 0.73340 0.50815 0.50698 0.50526 0.49542 0.34105 0.28505 0.32753 0.25504 0.00138 -0.01039 0.04288 0.01716 0.00269 0.00710 0.00966 0.01068 0.27161 0.48569 0.05872 -0.00550 0.00751 0.00857 0.00578 0.27293 0.48118 0.07242 0.00546 0.00519 0.01056 0.00690 0.27241 0.48549 0.07511 -0.00283 0.00492 0.00504 0.01210 0.27245 0.48443 0.07081 -0.00073 0.00517 0.00489 0.01194 0.27264 0.48550 0.06485 -0.00529 0.01204 0.00541 0.00504 0.27173 0.48515 0.05810 -0.00471 0.00714 0.00940 0.00533 0.27420 0.48085 0.07921 -0.02063 0.01233 0.00509 0.00506 0.27213 0.48525 0.07969 -0.04025 0.00685 0.00893 0.00653 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C H C N N N B H H H H H C C C H H H H H H C C C H H H H H H H H -0.367402 -0.204611 0.276840 -0.697207 0.331341 -0.215592 0.115455 0.159262 0.309602 -0.139624 0.214450 0.217075 0.202542 0.178189 -0.735124 -0.656818 0.151913 0.162771 0.155375 0.147182 0.151339 0.154099 0.039859 -0.565711 -0.669425 0.167622 0.145368 0.147756 0.151048 0.159811 0.167850 0.163899 0.180866 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 15 16 23 24 25 C C C N N N B C C C C C C 0.266664 0.072230 -0.697207 0.331341 -0.215592 0.425058 0.019638 0.342088 -0.265065 -0.204199 0.220725 -0.104966 -0.190716 -0.00000 183.309 17.503 165.016 -12.662 -6.113 149.017 169.990 3.131 166.357 -4.968 -11.489 137.923 -1354.3661 -8.0204 -4.0604 -3.5722 -0.0006 -0.0004 -0.0001 42.1573 48.1207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1354.3661 42.0173 48.0750 54.8064 75.9486 91.4591 132.3004 145.0113 191.6214 231.6078 237.5586 240.9183 249.6378 274.1440 285.9327 318.5156 334.4429 373.1432 403.2334 434.3970 464.7714 518.9718 666.8518 682.8690 719.5158 737.8612 762.0064 826.8944 868.1164 879.8238 927.6551 931.5402 937.9974 980.4920 982.6900 1017.5931 1030.5827 1056.5940 1072.1596 1082.0349 1092.2732 1106.8761 1139.1643 1153.3375 1168.0759 1185.3336 1194.5139 1198.6595 1207.4701 1288.7682 1314.1389 1323.8503 1332.4565 1336.2041 1349.0878 1394.6522 1398.2793 1400.8261 1412.7284 1415.5364 1451.0499 1474.9001 1485.0339 1486.6038 1487.3014 1494.2372 1495.7989 1502.2193 1504.7960 1505.8961 1506.9652 1514.1822 1590.2197 1743.9739 1864.7368 2980.4070 3010.4842 3012.7831 3014.5892 3016.4421 3020.8318 3071.9360 3075.1517 3077.7630 3078.8814 3080.2287 3090.4050 3094.5396 3098.9608 3102.5551 3164.8798 3194.7185 3296.8215 1.0975 1.0811 3.1650 2.5795 2.5847 4.6450 2.8489 3.0001 3.0706 1.1374 1.1842 1.2941 1.2581 1.7582 1.9423 3.0053 3.6663 2.5646 2.2252 2.6835 2.8507 3.0512 3.8293 2.9731 1.8981 4.4228 2.1427 1.4275 2.8746 2.4295 1.1813 1.1775 2.1984 1.3692 1.4205 2.5571 1.3861 2.1150 2.0003 2.6843 2.3848 2.3767 2.0806 1.3294 1.6886 1.6263 1.7171 1.7758 1.0606 1.7373 2.0500 4.8520 1.3614 2.9841 1.4417 1.2502 3.2456 1.4107 1.2294 1.2343 1.5775 2.1612 1.0455 1.0486 1.0402 1.0454 1.0476 1.0529 1.0509 1.0461 1.0420 1.2600 4.9990 1.1039 1.0684 1.0808 1.0367 1.0363 1.0365 1.0389 1.0796 1.1011 1.1020 1.1009 1.0997 1.0343 1.1010 1.1002 1.0995 1.0991 1.1069 1.1052 1.1010 1.1861 0.0011 0.0043 0.0046 0.0088 0.0229 0.0294 0.0372 0.0664 0.0359 0.0394 0.0443 0.0462 0.0779 0.0936 0.1796 0.2416 0.2104 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