Gaussian 16 GINC-EXP-2-32 KEVINKWY Title Card Required ES64L-G16RevC.01 24-Nov-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 28 28 (5D, 7F) def2SVP UwB97XD def2SVP FTS # opt=(addred,ts,noeigen,maxstep=10,recalc=25,gdiis) freq wb97xd scrf=(solvent=diethylether) nosymm def2svp 299.1675223999999 0 2 AuxInfo=1/0/N:17,13,15,11,12,1,3,10,2,8;25,26,27,28,20,21,22,23,9/E:(2,3)(4,5)(6,7);(2,3,4)(5,6,7,8)/CRV:1.3,2.3,3.3,4.3,5.3,8.3;9.5/rA:28nCCCHHHHNS5C3C3C3C3HC3HC3HHFFFFHCFFF/rB:s1;s2;s1;s1;s3;s3;s1s2s3;;s2;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s9;s9;s9;s9;s17;s9;s25;s25;s25;/rC:.6541,.5912,-5.4134;1.7741,.9076,-4.4928;1.4421,2.3535,-4.4541;.7606,-.2358,-6.123;-.3655,.6982,-5.0092;2.2445,3.0852,-4.3148;.4994,2.632,-3.9555;1.3175,1.8346,-5.82;.1819,3.052,-7.1223;3.0221,.2192,-4.2573;4.0847,.8698,-3.6015;3.1813,-1.1225,-4.6534;5.2794,.1997,-3.3672;3.9703,1.9042,-3.2726;4.3785,-1.7869,-4.4153;2.3597,-1.6461,-5.1455;5.4302,-1.1277,-3.7749;6.0988,.7133,-2.8608;4.4933,-2.8264,-4.7277;-1.1221,3.0286,-6.0702;-.4215,1.7163,-7.8918;1.4059,3.1282,-8.2055;.7449,4.4237,-6.3846;6.3692,-1.6524,-3.5874;-.7922,4.0748,-8.2054;-1.1769,5.1331,-7.5333;-.0782,4.4403,-9.2411;-1.8433,3.3987,-8.6005; g16 Output=PhNCF3SF4_Naddition_TS.log nprocshared=16 mem=30GB chk=PhNCF3SF4_Naddition_TS.chk # opt=(addred,ts,noeigen,maxstep=10,recalc=25,gdiis) freq wb97xd scrf= 1/5=1,8=10,10=4,11=1,18=120,19=11,26=3,38=1,71=25/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=8,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=8/2 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 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=10,10=4,11=1,18=20,19=11,26=3,71=25/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=2,72=8,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=8/2 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 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=10,11=1,18=20,19=11,26=3,71=25/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Title Card Required Add virtual bond connecting atoms S9 and N8 Dist= 3.99D+00. The following ModRedundant input section has been read: B 8 9 B B 2 8 B 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 1 1 1 1 2 2 2 3 3 3 8 9 9 9 9 9 10 10 11 11 12 12 13 13 15 15 17 25 25 25 2 4 5 8 3 8 10 6 7 8 9 20 21 22 23 25 11 12 13 14 15 16 17 18 17 19 24 26 27 28 1.484 1.0949 1.102 1.4667 1.484 1.682 1.4446 1.0949 1.1022 1.4664 2.1136 1.6757 1.6554 1.6362 1.6561 1.78 1.4079 1.408 1.3897 1.0915 1.3898 1.0915 1.3967 1.0916 1.3966 1.0916 1.0919 1.3113 1.31 1.3107 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 5 1 1 3 8 2 2 6 6 7 1 1 2 3 8 8 8 8 20 20 20 21 21 22 22 23 2 2 11 10 10 13 10 10 15 11 11 17 12 12 17 13 13 15 9 9 9 26 26 27 1 1 1 1 1 2 2 2 2 3 3 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 25 25 25 25 25 25 4 5 5 8 8 3 10 10 10 6 7 7 8 8 3 9 9 9 20 21 22 23 21 23 25 22 25 23 25 25 11 12 12 13 14 14 15 16 16 17 18 18 17 19 19 15 24 24 26 27 28 27 28 28 119.3201 116.7453 113.6434 114.6273 115.967 93.1559 130.6575 130.7947 128.7399 119.3681 116.6984 113.6085 114.6629 115.9842 94.6039 114.585 161.7022 114.566 91.3308 91.0052 91.8839 91.1442 89.8243 89.7938 87.9447 90.1475 88.9289 90.1137 88.8407 88.9176 120.5094 120.3927 119.0817 120.302 119.9478 119.75 120.3104 119.9267 119.7623 120.1171 119.7824 120.1003 120.1079 119.7844 120.1074 120.0743 119.963 119.9617 108.2062 110.0672 109.0189 109.8742 109.6048 110.0378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A55 A56 A57 A58 A59 A60 8 20 21 8 20 21 9 9 9 9 9 9 25 22 23 25 22 23 20 8 8 20 8 8 -1 -1 -1 -2 -2 -2 179.2754 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.2147 182.1494 180.0641 180.0283 180.3321 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 4 4 5 5 4 4 5 5 1 1 10 10 10 1 1 3 3 8 8 6 6 7 7 1 1 1 1 2 2 2 2 3 3 3 3 20 20 20 21 21 21 22 22 22 23 23 23 2 2 12 12 2 2 11 11 10 10 14 14 10 10 16 16 11 11 18 18 12 12 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 2 2 2 2 8 8 8 8 3 3 3 3 8 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 25 25 25 25 25 25 25 25 25 25 25 25 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 3 10 3 10 3 9 3 9 6 7 6 7 9 11 12 11 12 11 12 1 9 1 9 20 21 22 23 20 21 22 23 20 21 22 23 26 27 28 26 27 28 26 27 28 26 27 28 13 14 13 14 15 16 15 16 17 18 17 18 17 19 17 19 15 24 15 24 13 24 13 24 149.1809 -6.3108 -67.87 136.6383 -156.2241 84.0726 68.2171 -51.4862 -149.2252 67.8931 6.2126 -136.6692 179.9347 163.3911 -18.0875 16.5604 -164.9182 90.0046 -91.474 156.2679 -84.0135 -68.168 51.5506 52.9745 -36.8731 -127.0538 142.7948 -0.9584 -90.8061 179.0132 88.8619 -54.8555 -144.7031 125.1162 34.9648 56.233 176.3091 -62.9093 146.0957 -93.8282 26.9534 -123.7351 -3.659 117.1226 -33.5995 86.4767 -152.7418 179.453 -0.3819 0.9124 -178.9226 -179.4215 0.2782 -0.8791 178.8205 -0.3672 179.8059 179.468 -0.3588 0.3006 -179.8787 -179.3995 0.4212 -0.2238 -179.8572 179.6024 -0.0309 0.2572 179.8906 -179.5629 0.0704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 28 1.00e+00 60 F Berny optimization. saddle point Step number 16 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.06319 0.00081 0.00519 0.00580 0.00691 0.00981 0.01533 0.01794 0.01832 0.02160 0.02200 0.02430 0.02603 0.02785 0.02936 0.02973 0.03495 0.03969 0.04312 0.04676 0.04893 0.05717 0.05768 0.06025 0.06081 0.06201 0.08224 0.08358 0.08377 0.10004 0.10248 0.10822 0.11017 0.11256 0.11632 0.11952 0.12292 0.12690 0.15851 0.15930 0.17161 0.17488 0.19023 0.19280 0.19591 0.20155 0.20457 0.21370 0.22146 0.22999 0.24105 0.26231 0.28359 0.28397 0.29679 0.30079 0.31927 0.34007 0.34501 0.35252 0.35917 0.36194 0.36543 0.36586 0.36747 0.36766 0.37134 0.43050 0.43312 0.43418 0.44338 0.48054 0.48541 0.48734 0.50288 0.52745 0.56075 0.64590 R11 R6 D10 D3 D7 1 -0.63432 0.52088 0.18753 -0.18722 0.14713 D22 A17 A11 A2 A9 1 2 0.00040744 0.00000037 0.00000020 0.00000015 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 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 2.80514 2.06924 2.08252 2.77122 2.80529 3.19670 2.72776 2.06915 2.08271 2.77043 4.03100 3.23858 3.16647 3.10999 3.16900 3.61239 2.66150 2.66149 2.62587 2.06254 2.62601 2.06264 2.63967 2.06279 2.63949 2.06276 2.06342 2.48371 2.48447 2.48369 2.08430 2.03468 1.98178 2.00122 2.02164 1.62355 2.27948 2.28157 2.24693 2.08536 2.03355 1.98086 2.00211 2.02227 1.64989 1.98089 2.78282 1.98058 1.58764 1.57965 1.60163 1.57970 1.57836 1.57979 1.49121 1.56206 1.56464 1.56214 1.60271 1.56029 2.10355 2.10138 2.07795 2.09984 2.09308 2.09026 2.09996 2.09264 2.09057 2.09641 2.09072 2.09605 2.09627 2.09076 2.09615 2.09584 2.09367 2.09366 1.90713 1.93055 1.90821 1.90719 1.90283 1.90771 3.07885 3.18927 3.15935 3.13938 3.14083 3.12473 2.60021 -0.10382 -1.19316 2.38599 -2.72394 1.49887 1.19800 -0.86238 -2.60130 1.19397 0.10189 -2.38602 3.14057 2.84310 -0.32553 0.29389 -2.87474 1.56886 -1.59976 2.72491 -1.49765 -1.19675 0.86388 0.91625 -0.66225 -2.22458 2.49620 -0.01270 -1.59121 3.12965 1.56725 -0.94123 -2.51974 2.20112 0.63872 1.02702 3.12730 -1.05427 2.60589 -1.57701 0.52461 -2.11544 -0.01516 2.08646 -0.55364 1.54664 -2.63493 3.13044 -0.00883 0.01551 -3.12376 -3.12976 0.00649 -0.01480 3.12145 -0.00641 3.13802 3.13286 -0.00589 0.00498 -3.13965 -3.13127 0.00728 -0.00362 -3.13903 3.13512 -0.00029 0.00434 3.13974 -3.13420 0.00120 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 0.00002 -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 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00001 -0.00005 0.00002 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00026 -0.00006 -0.00006 0.00000 0.00003 0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00004 -0.00000 0.00000 0.00002 -0.00001 0.00007 -0.00004 0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00030 0.00031 0.00004 0.00001 -0.00001 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2.28156 2.24697 2.08536 2.03353 1.98086 2.00210 2.02229 1.64992 1.98128 2.78322 1.98063 1.58768 1.57962 1.60159 1.57970 1.57834 1.57980 1.49126 1.56207 1.56471 1.56213 1.60266 1.56024 2.10352 2.10141 2.07795 2.09984 2.09307 2.09027 2.09996 2.09264 2.09057 2.09641 2.09072 2.09605 2.09627 2.09076 2.09615 2.09583 2.09367 2.09366 1.90712 1.93054 1.90825 1.90718 1.90282 1.90770 3.07894 3.18927 3.15932 3.13934 3.14083 3.12474 2.60021 -0.10385 -1.19318 2.38594 -2.72399 1.49863 1.19791 -0.86265 -2.60129 1.19401 0.10196 -2.38592 3.14128 2.84348 -0.32513 0.29421 -2.87440 1.56922 -1.59939 2.72494 -1.49714 -1.19668 0.86442 0.91626 -0.66224 -2.22457 2.49621 -0.01342 -1.59191 3.12893 1.56653 -0.94151 -2.52001 2.20084 0.63844 1.02685 3.12711 -1.05444 2.60571 -1.57722 0.52441 -2.11561 -0.01535 2.08628 -0.55382 1.54644 -2.63511 3.13043 -0.00882 0.01549 -3.12375 -3.12977 0.00652 -0.01480 3.12149 -0.00639 3.13804 3.13286 -0.00589 0.00500 -3.13963 -3.13129 0.00726 -0.00363 -3.13904 3.13512 -0.00029 0.00433 3.13973 -3.13422 0.00119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001609 0.000408 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.281434e-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 1 1 1 1 2 2 2 3 3 3 8 9 9 9 9 9 10 10 11 11 12 12 13 13 15 15 17 25 25 25 2 4 5 8 3 8 10 6 7 8 9 20 21 22 23 25 11 12 13 14 15 16 17 18 17 19 24 26 27 28 1.4844 1.095 1.102 1.4665 1.4845 1.6916 1.4435 1.0949 1.1021 1.4661 2.1331 1.7138 1.6756 1.6457 1.677 1.9116 1.4084 1.4084 1.3896 1.0914 1.3896 1.0915 1.3969 1.0916 1.3968 1.0916 1.0919 1.3143 1.3147 1.3143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 5 1 1 3 8 2 2 6 6 7 1 1 2 3 8 8 8 8 20 20 20 21 21 22 22 23 2 2 11 10 10 13 10 10 15 11 11 17 12 12 17 13 13 15 9 9 9 26 26 27 1 1 1 1 1 2 2 2 2 3 3 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 25 25 25 25 25 25 4 5 5 8 8 3 10 10 10 6 7 7 8 8 3 9 9 9 20 21 22 23 21 23 25 22 25 23 25 25 11 12 12 13 14 14 15 16 16 17 18 18 17 19 19 15 24 24 26 27 28 27 28 28 119.4213 116.5783 113.5476 114.6614 115.8314 93.0223 130.6048 130.7241 128.7393 119.4823 116.5137 113.4949 114.7122 115.8673 94.5319 113.4968 159.4436 113.4788 90.9652 90.5073 91.7665 90.51 90.4333 90.5155 85.44 89.4993 89.6475 89.5038 91.8283 89.3978 120.5246 120.4 119.0576 120.3121 119.9245 119.7633 120.3188 119.8996 119.7809 120.1154 119.7895 120.0949 120.1075 119.7916 120.1007 120.0825 119.9586 119.958 109.2705 110.6123 109.3325 109.2738 109.0239 109.3037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 A56 A57 A58 A59 8 20 21 8 20 9 9 9 9 9 25 22 23 25 22 20 8 8 20 8 -1 -1 -1 -2 -2 176.4053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.7318 181.0173 179.8734 179.9566 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 4 4 5 5 4 4 5 5 1 1 10 10 10 1 1 3 3 8 8 6 6 7 7 1 1 1 1 2 2 2 2 3 3 3 3 20 20 20 21 21 21 22 22 22 23 23 23 2 2 12 12 2 2 11 11 10 10 14 14 10 10 16 16 11 11 18 18 12 12 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 2 2 2 2 8 8 8 8 3 3 3 3 8 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 25 25 25 25 25 25 25 25 25 25 25 25 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 3 10 3 10 3 9 3 9 6 7 6 7 9 11 12 11 12 11 12 1 9 1 9 20 21 22 23 20 21 22 23 20 21 22 23 26 27 28 26 27 28 26 27 28 26 27 28 13 14 13 14 15 16 15 16 17 18 17 18 17 19 17 19 15 24 15 24 13 24 13 148.9812 -5.9484 -68.3631 136.7073 -156.0702 85.879 68.6401 -49.4106 -149.0438 68.4096 5.8378 -136.7088 179.9414 162.8975 -18.6512 16.8384 -164.7103 89.8892 -91.6595 156.1258 -85.8088 -68.5688 49.4966 52.4975 -37.9444 -127.459 143.0217 -0.7276 -91.1696 179.3158 89.7965 -53.9285 -144.3704 126.115 36.5957 58.8437 179.1809 -60.405 149.3065 -90.3563 30.0578 -121.2057 -0.8685 119.5455 -31.7214 88.6158 -150.9702 179.3608 -0.5061 0.8889 -178.978 -179.3218 0.372 -0.848 178.8458 -0.3674 179.7955 179.4998 -0.3374 0.2855 -179.8887 -179.4087 0.4171 -0.2077 -179.8531 179.629 -0.0165 0.2487 179.8941 -179.5765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.1675223999999 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2.672969 3.657139 3.479868 2.496033 11.065285 1.314324 0.000000 5.609251 6.386934 5.594600 5.831240 5.712226 5.804876 5.697712 4.705453 2.674363 7.463980 8.124713 8.154716 9.295497 7.888850 9.322154 7.944671 9.842165 9.924302 9.969037 3.694086 3.152241 2.462150 3.127462 10.823883 1.314725 2.143991 0.000000 5.024215 6.121505 5.468160 5.247726 4.749336 6.026361 5.262224 4.629626 2.654259 7.397752 8.301370 7.989366 9.565625 8.150298 9.297344 7.574804 10.014841 10.325085 9.878978 2.692572 2.491425 3.465818 3.662147 11.059276 1.314310 2.140331 2.144378 0.000000 1.0247832 0.1503360 0.1475290 0.7898 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 4.23D-14 1.15D-09 XBig12= 2.10D-01 8.39D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.23D-14 1.15D-09 XBig12= 2.03D-02 3.44D-02. 81 vectors produced by pass 2 Test12= 4.23D-14 1.15D-09 XBig12= 1.24D-03 8.95D-03. 81 vectors produced by pass 3 Test12= 4.23D-14 1.15D-09 XBig12= 3.14D-05 1.19D-03. 81 vectors produced by pass 4 Test12= 4.23D-14 1.15D-09 XBig12= 5.13D-07 9.73D-05. 81 vectors produced by pass 5 Test12= 4.23D-14 1.15D-09 XBig12= 5.85D-09 1.07D-05. 81 vectors produced by pass 6 Test12= 4.23D-14 1.15D-09 XBig12= 5.74D-11 8.18D-07. 67 vectors produced by pass 7 Test12= 4.23D-14 1.15D-09 XBig12= 4.95D-13 9.24D-08. 21 vectors produced by pass 8 Test12= 4.23D-14 1.15D-09 XBig12= 4.32D-15 8.13D-09. 3 vectors produced by pass 9 Test12= 4.23D-14 1.15D-09 XBig12= 2.82D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 658 with 87 vectors. 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0.065886 0.308369 -0.143935 0.140602 -0.003832 -0.005705 -0.002524 -0.004193 -0.001366 0.4204 -0.546 0.7247 -0.4733 0.5495 0.6885 0.7741 0.6324 0.0274 -0.0247 0.0081 0.0166 -3.315 1.086 2.229 -1.183 0.387 0.795 -1.106 0.362 0.743 1 C 13 0.827 -0.5059 0.2451 0.3674 0.8164 0.4454 -0.4254 -0.2783 0.8611 -0.2573 -0.2399 0.4972 -34.53 -32.192 66.721 -12.321 -11.487 23.808 -11.518 -10.738 22.256 2 C 13 0.3996 -0.5958 0.6966 0.8989 0.4036 -0.1705 -0.1796 0.6943 0.6969 -0.0248 0.0082 0.0167 -3.33 1.096 2.234 -1.188 0.391 0.797 -1.111 0.366 0.745 3 C 13 0.7489 -0.2137 -0.6273 -0.296 0.739 -0.6052 0.5929 0.6389 0.4901 -0.0045 0.0014 0.003 -2.377 0.759 1.618 -0.848 0.271 0.577 -0.793 0.253 0.54 4 H 1 -0.4149 0.5368 0.7346 0.4246 0.8284 -0.3654 0.8047 -0.1603 0.5716 -0.0056 0.0013 0.0043 -3.002 0.69 2.312 -1.071 0.246 0.825 -1.001 0.23 0.771 5 H 1 0.8805 0.0837 -0.4666 0.4623 -0.3696 0.806 0.1049 0.9254 0.3641 -0.0045 0.0014 0.003 -2.375 0.761 1.614 -0.848 0.272 0.576 -0.792 0.254 0.538 6 H 1 0.8654 0.4652 -0.1862 0.0654 0.2635 0.9624 -0.4968 0.8451 -0.1976 -0.0056 0.0013 0.0043 -3.001 0.69 2.311 -1.071 0.246 0.824 -1.001 0.23 0.771 7 H 1 0.8519 -0.4866 0.1938 0.3657 0.8175 0.445 -0.375 -0.3082 0.8743 -0.2489 0.0771 0.1718 -9.601 2.975 6.626 -3.426 1.062 2.364 -3.202 0.992 2.21 8 N 14 0.3542 0.8192 0.451 0.7986 -0.0141 -0.6016 0.4865 -0.5733 0.6592 -0.5218 -0.5182 1.04 -21.394 -21.245 42.64 -7.634 -7.581 15.215 -7.136 -7.087 14.223 9 S 33 -0.3618 -0.3016 0.8821 0.3681 0.8231 0.4324 0.8565 -0.4811 0.1868 -0.0894 0.0395 0.0499 -11.996 5.305 6.691 -4.281 1.893 2.388 -4.002 1.77 2.232 10 C 13 0.0364 0.9437 0.3289 0.9378 -0.146 0.315 -0.3453 -0.297 0.8903 -0.0596 -0.0575 0.1172 -8.004 -7.717 15.721 -2.856 -2.754 5.61 -2.67 -2.574 5.244 11 C 13 0.6507 0.5929 0.4745 -0.6695 0.7427 -0.0098 -0.3582 -0.3113 0.8802 -0.0597 -0.0575 0.1172 -8.013 -7.718 15.73 -2.859 -2.754 5.613 -2.673 -2.574 5.247 12 C 13 -0.3503 -0.3118 0.8832 0.6185 0.6312 0.4681 -0.7034 0.7102 -0.0282 -0.061 0.0276 0.0333 -8.18 3.707 4.472 -2.919 1.323 1.596 -2.728 1.237 1.492 13 C 13 0.9833 -0.1284 0.1286 -0.1621 -0.3004 0.9399 0.0821 0.9451 0.3162 -0.0047 -0.0022 0.0069 -2.49 -1.169 3.659 -0.888 -0.417 1.306 -0.831 -0.39 1.22 14 H 1 -0.3473 -0.3054 0.8867 0.0902 0.9302 0.3557 0.9334 -0.2035 0.2955 -0.061 0.0277 0.0334 -8.186 3.71 4.475 -2.921 1.324 1.597 -2.73 1.238 1.493 15 C 13 0.7456 -0.6534 -0.131 -0.2525 -0.4589 0.8519 0.6167 0.6021 0.5071 -0.0046 -0.0022 0.0069 -2.475 -1.188 3.663 -0.883 -0.424 1.307 -0.825 -0.396 1.222 16 H 1 0.3724 0.8207 0.4334 0.8623 -0.4786 0.1653 -0.3431 -0.3122 0.8859 -0.0654 -0.0583 0.1237 -8.773 -7.828 16.601 -3.131 -2.793 5.924 -2.926 -2.611 5.537 17 C 13 0.772 0.6199 -0.1408 0.1158 0.0807 0.99 -0.625 0.7805 0.0094 -0.002 -0.0018 0.0038 -1.053 -0.973 2.026 -0.376 -0.347 0.723 -0.351 -0.324 0.676 18 H 1 -0.2231 0.5879 0.7775 0.2844 0.8022 -0.525 0.9324 -0.104 0.3462 -0.002 -0.0018 0.0038 -1.053 -0.973 2.026 -0.376 -0.347 0.723 -0.351 -0.325 0.676 19 H 1 0.3473 0.8284 0.4395 0.1892 -0.5209 0.8324 0.9185 -0.2059 -0.3376 -0.3253 -0.3214 0.6467 -163.366 -161.418 324.785 -58.293 -57.598 115.891 -54.493 -53.843 108.337 20 F 19 0.8118 -0.002 -0.5839 -0.3233 0.8312 -0.4523 0.4863 0.5559 0.6742 -0.2776 -0.2726 0.5502 -139.43 -136.91 276.34 -49.752 -48.853 98.605 -46.509 -45.668 92.177 21 F 19 0.3393 0.8274 0.4475 0.7962 -0.506 0.3318 -0.501 -0.2437 0.8304 -0.2373 -0.2339 0.4711 -119.171 -117.449 236.62 -42.523 -41.909 84.432 -39.751 -39.177 78.928 22 F 19 0.7941 -0.031 -0.607 0.5832 -0.2425 0.7753 0.1712 0.9697 0.1745 -0.2805 -0.2755 0.556 -140.89 -138.35 279.24 -50.273 -49.367 99.64 -46.996 -46.148 93.144 23 F 19 0.3724 0.8208 0.4331 -0.3574 -0.3038 0.8832 0.8565 -0.4837 0.1803 -0.0088 -5.0E-4 0.0093 -4.72 -0.246 4.966 -1.684 -0.088 1.772 -1.574 -0.082 1.657 24 H 1 0.746 0.6654 -0.0263 -0.3943 0.4732 0.7878 0.5367 -0.5773 0.6154 -0.0054 -0.0053 0.0107 -0.722 -0.716 1.439 -0.258 -0.256 0.513 -0.241 -0.239 0.48 25 C 13 -0.0359 0.3888 0.9206 0.8435 0.5058 -0.1807 -0.5359 0.7701 -0.3461 -0.0033 -0.0028 0.0061 -1.633 -1.418 3.051 -0.583 -0.506 1.089 -0.545 -0.473 1.018 26 F 19 0.9277 -0.3019 -0.2194 0.3715 0.8035 0.4651 0.0359 -0.513 0.8576 -0.0035 -0.003 0.0065 -1.746 -1.501 3.248 -0.623 -0.536 1.159 -0.583 -0.501 1.083 27 F 19 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 6 6 6 1 1 1 1 7 16 6 6 6 6 1 6 1 6 1 1 9 9 9 9 1 6 9 9 9 0.000620511 0.000654972 -0.000720609 0.000141642 -0.001889491 0.003363481 0.000299076 -0.000090051 -0.001086222 -0.000056504 0.000044110 -0.000093734 0.000000595 -0.000074411 0.000005579 -0.000041731 0.000087408 -0.000064485 0.000033208 0.000013464 0.000052933 0.000695311 -0.000084570 -0.000369358 0.029105122 -0.026920104 0.022296278 -0.000632237 0.000364637 -0.000140722 0.000187406 -0.000104381 0.000010146 0.000206181 -0.000086210 0.000016259 -0.000063053 -0.000085423 -0.000054293 -0.000032730 0.000012863 -0.000004303 0.000028156 0.000111335 0.000039296 -0.000021500 0.000019027 -0.000011339 0.000265002 -0.000143544 0.000054886 0.000042107 0.000011033 0.000020861 0.000025565 -0.000039967 -0.000013736 -0.008541329 -0.000716871 0.006572451 0.004891861 -0.014045410 -0.000262615 0.016607132 -0.010468589 0.004520857 0.010481429 0.003842460 0.007102774 0.000022922 -0.000006511 0.000001294 -0.021157714 0.019981461 -0.016102897 -0.010894366 0.011396694 -0.005540194 -0.010157638 0.011087434 -0.011327447 -0.012054426 0.007128636 -0.008265140 0.029105122 0.007723692 0.7899 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7898 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7896 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7894 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7894 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7894 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7894 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7894 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7894 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7894 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7894 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7894 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7894 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.7894 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 10 -1536.77023552 0.7894 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 183.152 -30.750 183.009 40.553 -10.180 147.579 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 C C C H H H H N S C C C C H C H C H H F F F F H C F F F 13 13 13 1 1 1 1 14 33 13 13 13 13 1 13 1 13 1 1 19 19 19 19 1 13 19 19 19 -0.01935 0.07852 -0.01944 0.00086 0.00656 0.00086 0.00657 0.43052 2.17969 -0.03333 0.02140 0.02146 -0.01661 -0.00166 -0.01662 -0.00166 0.02156 0.00081 0.00081 0.11841 0.08511 0.06400 0.08614 -0.00173 0.00531 -0.00078 -0.00056 -0.00077 -21.75728 88.27589 -21.84964 3.83756 29.31331 3.85154 29.35519 139.10282 748.66568 -37.47475 24.05688 24.12648 -18.67140 -7.41548 -18.67911 -7.41800 24.24147 3.63448 3.62920 498.19942 358.09242 269.28066 362.42630 -7.71379 5.97031 -3.29935 -2.34742 -3.22514 -7.76354 31.49903 -7.79650 1.36934 10.45972 1.37433 10.47466 49.63534 267.14253 -13.37192 8.58409 8.60893 -6.66242 -2.64603 -6.66517 -2.64693 8.64996 1.29687 1.29499 177.76994 127.77628 96.08604 129.32272 -2.75247 2.13036 -1.17729 -0.83762 -1.15081 -7.25745 29.44567 -7.28826 1.28007 9.77787 1.28474 9.79184 46.39971 249.72799 -12.50023 8.02451 8.04773 -6.22811 -2.47354 -6.23068 -2.47438 8.08608 1.21233 1.21057 166.18144 119.44677 89.82236 120.89240 -2.57304 1.99148 -1.10054 -0.78302 -1.07579 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 0.007528 -0.091743 0.003893 -0.001345 0.001633 -0.002723 -0.003043 -0.129787 -0.149004 0.027299 -0.033829 -0.032641 0.017927 -0.004479 0.020210 -0.000140 -0.035037 0.000203 0.002911 0.523829 -0.105094 -0.059897 -0.256931 0.005390 0.000097 0.000394 -0.003827 0.003509 0.002065 -0.184289 0.000444 0.001747 -0.000326 0.002491 0.001691 0.010472 -0.005679 0.029336 -0.044434 -0.041566 0.022112 0.005877 0.019827 -0.000066 -0.045993 0.001598 -0.001777 -0.318361 0.001936 -0.191360 0.518568 -0.003737 -0.000092 0.003048 -0.000177 -0.003299 -0.009592 0.276032 -0.004336 -0.000402 -0.001307 0.000232 0.001352 0.119314 0.154684 -0.056635 0.078263 0.074207 -0.040038 -0.001398 -0.040037 0.000205 0.081029 -0.001801 -0.001135 -0.205468 0.103159 0.251257 -0.261637 -0.001653 -0.000005 -0.003442 0.004003 -0.000209 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 0.010826 0.091664 0.006460 0.001159 0.000987 -0.000250 -0.003799 0.118109 -0.400714 -0.017702 0.017859 0.019131 -0.012548 0.001008 -0.010570 0.004467 0.017795 -0.002734 -0.000498 -0.177838 0.232278 0.086403 0.171721 -0.006550 -0.007186 -0.005785 -0.002055 -0.003402 -0.009205 -0.276997 -0.009423 0.003048 0.003381 0.002438 0.001555 -0.061397 0.457609 0.042419 -0.055659 -0.057825 0.028573 -0.000147 0.029929 0.003070 -0.058947 0.000037 0.001904 -0.358872 0.272201 -0.290833 0.035398 0.000324 0.007145 0.002304 0.003030 0.005644 0.013252 -0.153520 0.017648 -0.000232 -0.003039 0.000550 -0.000072 -0.005068 -0.554675 0.030816 -0.043947 -0.046066 0.022961 0.002646 0.022417 0.002626 -0.050720 -0.000005 -0.000261 0.070691 0.337586 -0.145135 0.157142 -0.003907 -0.007147 -0.003168 -0.006191 -0.002176 PT16765.900S 2024-11-24T12:21:35.000 -24.81697 -24.81666 -24.80691 -14.50838 -10.58168 -10.38318 -10.36129 -10.36122 -10.33785 -10.32857 -10.32855 -10.32515 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3.50743 3.59912 3.64633 3.66142 3.70862 3.77381 3.78892 3.94439 3.95188 0.3993 -0.5391 0.7416 -0.5147 0.5376 0.6679 0.7587 0.6484 0.0628 -0.0242 0.0082 0.016 -3.245 1.096 2.149 -1.158 0.391 0.767 -1.082 0.366 0.717 1 C 13 0.81 -0.5162 0.2783 0.3652 0.8153 0.4492 -0.4588 -0.2622 0.849 -0.2453 -0.2278 0.4732 -32.923 -30.57 63.493 -11.748 -10.908 22.656 -10.982 -10.197 21.179 2 C 13 0.3735 -0.6009 0.7067 0.9148 0.3647 -0.1734 -0.1535 0.7112 0.686 -0.0243 0.0083 0.0161 -3.264 1.108 2.157 -1.165 0.395 0.77 -1.089 0.369 0.719 3 C 13 0.7579 -0.1739 -0.6288 -0.2891 0.7745 -0.5627 0.5848 0.6082 0.5367 -0.0041 0.0015 0.0027 -2.209 0.791 1.418 -0.788 0.282 0.506 -0.737 0.264 0.473 4 H 1 -0.4269 0.523 0.7377 0.5103 0.8128 -0.281 0.7466 -0.2565 0.6139 -0.0054 0.0013 0.0041 -2.891 0.717 2.174 -1.031 0.256 0.776 -0.964 0.239 0.725 5 H 1 0.8667 0.0736 -0.4934 0.489 -0.3216 0.8108 0.099 0.944 0.3147 -0.0041 0.0015 0.0026 -2.205 0.792 1.413 -0.787 0.283 0.504 -0.735 0.264 0.471 6 H 1 0.8659 0.461 -0.1941 0.0151 0.3637 0.9314 -0.5 0.8094 -0.308 -0.0054 0.0013 0.0041 -2.889 0.72 2.169 -1.031 0.257 0.774 -0.964 0.24 0.723 7 H 1 0.8677 -0.4717 0.1568 0.3633 0.8171 0.4475 -0.3393 -0.3313 0.8804 -0.2051 0.0602 0.1449 -7.91 2.322 5.588 -2.823 0.829 1.994 -2.639 0.775 1.864 8 N 14 0.3604 0.8174 0.4494 0.8006 -0.0239 -0.5987 0.4787 -0.5755 0.663 -0.4873 -0.4793 0.9666 -19.978 -19.651 39.629 -7.129 -7.012 14.141 -6.664 -6.555 13.219 9 S 33 -0.3774 -0.2945 0.878 0.3652 0.8239 0.4334 0.851 -0.4842 0.2034 -0.0852 0.0377 0.0475 -11.434 5.059 6.375 -4.08 1.805 2.275 -3.814 1.687 2.126 10 C 13 0.0091 0.951 0.3092 0.931 -0.1209 0.3445 -0.365 -0.2847 0.8864 -0.0586 -0.0567 0.1153 -7.857 -7.614 15.471 -2.804 -2.717 5.521 -2.621 -2.54 5.161 11 C 13 0.6614 0.5712 0.4861 -0.6463 0.7629 -0.017 -0.3805 -0.3029 0.8738 -0.0586 -0.0567 0.1154 -7.865 -7.615 15.48 -2.807 -2.717 5.524 -2.624 -2.54 5.164 12 C 13 -0.3707 -0.3022 0.8782 0.6154 0.6283 0.476 -0.6956 0.7169 -0.0469 -0.06 0.0272 0.0328 -8.051 3.652 4.399 -2.873 1.303 1.57 -2.686 1.218 1.468 13 C 13 0.9795 -0.1322 0.1523 -0.1848 -0.2859 0.9403 0.0808 0.9491 0.3044 -0.0046 -0.0022 0.0068 -2.475 -1.16 3.634 -0.883 -0.414 1.297 -0.825 -0.387 1.212 14 H 1 -0.3677 -0.2961 0.8815 0.0887 0.9325 0.3502 0.9257 -0.2069 0.3166 -0.06 0.0272 0.0328 -8.058 3.655 4.403 -2.875 1.304 1.571 -2.688 1.219 1.469 15 C 13 0.7395 -0.6642 -0.1094 -0.2806 -0.4518 0.8468 0.6119 0.5955 0.5205 -0.0046 -0.0022 0.0068 -2.458 -1.181 3.639 -0.877 -0.421 1.298 -0.82 -0.394 1.214 16 H 1 0.3702 0.8208 0.435 0.855 -0.4841 0.186 -0.3632 -0.3031 0.881 -0.0648 -0.0579 0.1228 -8.702 -7.774 16.476 -3.105 -2.774 5.879 -2.903 -2.593 5.496 17 C 13 0.7731 0.5993 -0.2077 0.1611 0.1311 0.9782 -0.6135 0.7897 -0.0048 -0.0019 -0.0018 0.0037 -1.028 -0.958 1.986 -0.367 -0.342 0.709 -0.343 -0.32 0.662 18 H 1 -0.2626 0.5305 0.806 0.2766 0.8416 -0.4639 0.9244 -0.1011 0.3678 -0.0019 -0.0018 0.0037 -1.028 -0.958 1.986 -0.367 -0.342 0.709 -0.343 -0.32 0.663 19 H 1 0.3508 0.8195 0.4533 0.2218 -0.543 0.8099 0.9098 -0.1835 -0.3722 -0.3554 -0.3512 0.7065 -178.482 -176.357 354.839 -63.687 -62.929 126.615 -59.535 -58.826 118.362 20 F 19 0.8224 0.0035 -0.5689 -0.3311 0.8161 -0.4736 0.4626 0.5779 0.6723 -0.2924 -0.2882 0.5806 -146.853 -144.756 291.609 -52.401 -51.653 104.053 -48.985 -48.285 97.27 21 F 19 0.3532 0.8173 0.4553 0.7921 -0.5202 0.3192 -0.4978 -0.2479 0.8311 -0.2349 -0.2339 0.4687 -117.96 -117.449 235.409 -42.091 -41.909 84.0 -39.347 -39.177 78.524 22 F 19 0.7921 -0.0497 -0.6084 0.5754 -0.2719 0.7713 0.2037 0.961 0.1868 -0.2949 -0.2906 0.5855 -148.102 -145.959 294.06 -52.846 -52.082 104.928 -49.401 -48.687 98.088 23 F 19 0.3702 0.821 0.4346 -0.3772 -0.2947 0.878 0.8489 -0.4889 0.2006 -0.0088 -5.0E-4 0.0092 -4.673 -0.256 4.929 -1.667 -0.091 1.759 -1.559 -0.086 1.644 24 H 1 0.3689 0.8167 0.4437 0.7261 0.0448 -0.6862 0.5803 -0.5753 0.5765 -0.0072 -0.0071 0.0143 -0.969 -0.953 1.921 -0.346 -0.34 0.686 -0.323 -0.318 0.641 25 C 13 0.0556 0.4116 0.9097 0.8049 0.5206 -0.2848 -0.5908 0.748 -0.3023 -0.0047 -0.0042 0.0089 -2.378 -2.091 4.469 -0.848 -0.746 1.595 -0.793 -0.698 1.491 26 F 19 0.9019 -0.1429 -0.4076 0.3406 0.8156 0.4678 0.2656 -0.5607 0.7842 -0.0049 -0.0046 0.0095 -2.446 -2.303 4.749 -0.873 -0.822 1.695 -0.816 -0.768 1.584 27 F 19 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8590 -4.5151 5.0852 7.8190 -94.5443 -120.9846 -172.6046 -3.1221 -8.8513 36.5131 34.8335 8.3933 -43.2268 -3.1221 -8.8513 36.5131 -360.2732 -688.1127 2553.8881 -141.8465 -230.8564 636.8177 -175.8837 -474.1969 746.8567 37.6541 -3883.2867 -5322.8650 -30759.6589 176.5674 1466.3442 227.0099 5082.1164 2198.1925 6547.3924 -1525.5231 -5242.1031 -5819.2247 1711.1993 567.1063 -223.1240 0 -1536.7702355 0.789418 0. 0.750866 9.389E-9 7.563E-6 25.8978659,6.2401828,-32.1380487,-2.3212412,-6.5807059,27.1465609 C01 [X(C10H9F7N1S1)] 1.5182385 -1.7763663 2.0006568 0.|0.|0.|0.|0.|0. 0.000001652 -0.000004635 -0.000005929 0.000013791 0.000022523 -0.000001050 0.000000358 -0.000001534 -0.000001051 0.000001014 0.000001378 -0.000006153 0.000002088 -0.000005658 0.000000719 -0.000005571 0.000000400 0.000002355 -0.000002091 -0.000009919 0.000006062 -0.000032741 -0.000036133 -0.000009423 0.000009880 0.000003087 0.000016058 0.000001161 -0.000001023 0.000002876 -0.000001398 -0.000000516 0.000000670 0.000003443 0.000000829 -0.000005021 0.000000500 0.000000736 0.000000105 -0.000002899 -0.000001387 0.000003033 0.000004685 0.000001714 -0.000005165 0.000005246 0.000000533 -0.000006796 0.000002682 0.000002199 -0.000002713 -0.000001039 0.000001113 0.000001940 0.000006462 0.000002643 -0.000007315 0.000006382 -0.000004679 -0.000002659 0.000006419 -0.000000935 0.000004163 0.000000986 0.000011465 0.000004978 -0.000007887 -0.000001498 0.000007904 0.000003565 0.000003140 -0.000003169 -0.000001924 0.000002897 0.000001083 -0.000004102 0.000002041 0.000004116 -0.000005208 0.000004176 0.000002663 -0.000005453 0.000007043 -0.000002282 299.1675223999999 AuxInfo=1/0/N:17,13,15,11,12,1,3,10,2,8;25,26,27,28,20,21,22,23,9/E:(2,3)(4,5)(6,7);(2,3,4)(5,6,7,8)/CRV:1.3,2.3,3.3,4.3,5.3,8.3;9.5/rA:28nCCCHHHHNS5C3C3C3C3HC3HC3HHFFFFHCFFF/rB:s1;s2;s1;s1;s3;s3;s1s2s3;;s2;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s9;s9;s9;s9;s17;s9;s25;s25;s25;/rC:.7073,.5876,-5.4598;1.8065,.8977,-4.5117;1.4875,2.3474,-4.4935;.8226,-.2431,-6.1639;-.3201,.7016,-5.0779;2.2921,3.0744,-4.3417;.5381,2.6362,-4.014;1.3815,1.8269,-5.8599;.2075,3.0558,-7.1488;3.0436,.2023,-4.2476;4.0983,.8492,-3.5749;3.2002,-1.1439,-4.6307;5.2823,.1714,-3.3112;3.9858,1.8872,-3.2567;4.3867,-1.816,-4.363;2.3845,-1.6643,-5.1359;5.4304,-1.1604,-3.7058;6.0956,.6821,-2.7922;4.4995,-2.8587,-4.6654;-1.105,3.0069,-6.0479;-.3822,1.6969,-7.932;1.4238,3.147,-8.2537;.8026,4.4341,-6.4015;6.361,-1.6913,-3.4952;-.9318,4.1539,-8.2215;-1.277,5.2207,-7.5358;-.3146,4.5257,-9.3212;-2.0144,3.4791,-8.5378; Gaussian 16 GINC-EXP-2-32 KEVINKWY Title Card Required ES64L-G16RevC.01 UwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 299.1675223999999 AuxInfo=1/0/N:17,13,15,11,12,1,3,10,2,8;25,26,27,28,20,21,22,23,9/E:(2,3)(4,5)(6,7);(2,3,4)(5,6,7,8)/CRV:1.3,2.3,3.3,4.3,5.3,8.3;9.5/rA:28nCCCHHHHNS5C3C3C3C3HC3HC3HHFFFFHCFFF/rB:s1;s2;s1;s1;s3;s3;s1s2s3;;s2;s10;s10;s11;s11;s12;s12;s13s15;s13;s15;s9;s9;s9;s9;s17;s9;s25;s25;s25;/rC:.7073,.5876,-5.4598;1.8065,.8977,-4.5117;1.4875,2.3474,-4.4935;.8226,-.2431,-6.1639;-.3201,.7016,-5.0779;2.2921,3.0744,-4.3417;.5381,2.6362,-4.014;1.3815,1.8269,-5.8599;.2075,3.0558,-7.1488;3.0436,.2023,-4.2476;4.0983,.8492,-3.5749;3.2002,-1.1439,-4.6307;5.2823,.1714,-3.3112;3.9858,1.8872,-3.2567;4.3867,-1.816,-4.363;2.3845,-1.6643,-5.1359;5.4304,-1.1604,-3.7058;6.0956,.6821,-2.7922;4.4995,-2.8587,-4.6654;-1.105,3.0069,-6.0479;-.3822,1.6969,-7.932;1.4238,3.147,-8.2537;.8026,4.4341,-6.4015;6.361,-1.6913,-3.4952;-.9318,4.1539,-8.2215;-1.277,5.2207,-7.5358;-.3146,4.5257,-9.3212;-2.0144,3.4791,-8.5378; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 2 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 1 1 1 1 2 2 2 3 3 3 8 9 9 9 9 9 10 10 11 11 12 12 13 13 15 15 17 25 25 25 2 4 5 8 3 8 10 6 7 8 9 20 21 22 23 25 11 12 13 14 15 16 17 18 17 19 24 26 27 28 1.4844 1.095 1.102 1.4665 1.4845 1.6916 1.4435 1.0949 1.1021 1.4661 2.1331 1.7138 1.6756 1.6457 1.677 1.9116 1.4084 1.4084 1.3896 1.0914 1.3896 1.0915 1.3969 1.0916 1.3968 1.0916 1.0919 1.3143 1.3147 1.3143 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 5 1 1 3 8 2 2 6 6 7 1 1 2 3 8 8 8 8 20 20 20 21 21 22 22 23 2 2 11 10 10 13 10 10 15 11 11 17 12 12 17 13 13 15 9 9 9 26 26 27 1 1 1 1 1 2 2 2 2 3 3 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 17 17 17 25 25 25 25 25 25 4 5 5 8 8 3 10 10 10 6 7 7 8 8 3 9 9 9 20 21 22 23 21 23 25 22 25 23 25 25 11 12 12 13 14 14 15 16 16 17 18 18 17 19 19 15 24 24 26 27 28 27 28 28 119.4213 116.5783 113.5476 114.6614 115.8314 93.0223 130.6048 130.7241 128.7393 119.4823 116.5137 113.4949 114.7122 115.8673 94.5319 113.4968 159.4436 113.4788 90.9652 90.5073 91.7665 90.51 90.4333 90.5155 85.44 89.4993 89.6475 89.5038 91.8283 89.3978 120.5246 120.4 119.0576 120.3121 119.9245 119.7633 120.3188 119.8996 119.7809 120.1154 119.7895 120.0949 120.1075 119.7916 120.1007 120.0825 119.9586 119.958 109.2705 110.6123 109.3325 109.2738 109.0239 109.3037 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A55 A56 A57 A58 A59 A60 8 20 21 8 20 21 9 9 9 9 9 9 25 22 23 25 22 23 20 8 8 20 8 8 -1 -1 -1 -2 -2 -2 176.4053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.7318 181.0173 179.8734 179.9566 179.0339 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 4 4 5 5 4 4 5 5 1 1 10 10 10 1 1 3 3 8 8 6 6 7 7 1 1 1 1 2 2 2 2 3 3 3 3 20 20 20 21 21 21 22 22 22 23 23 23 2 2 12 12 2 2 11 11 10 10 14 14 10 10 16 16 11 11 18 18 12 12 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 2 2 2 2 8 8 8 8 3 3 3 3 8 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 25 25 25 25 25 25 25 25 25 25 25 25 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 3 10 3 10 3 9 3 9 6 7 6 7 9 11 12 11 12 11 12 1 9 1 9 20 21 22 23 20 21 22 23 20 21 22 23 26 27 28 26 27 28 26 27 28 26 27 28 13 14 13 14 15 16 15 16 17 18 17 18 17 19 17 19 15 24 15 24 13 24 13 24 148.9812 -5.9484 -68.3631 136.7073 -156.0702 85.879 68.6401 -49.4106 -149.0438 68.4096 5.8378 -136.7088 179.9414 162.8975 -18.6512 16.8384 -164.7103 89.8892 -91.6595 156.1258 -85.8088 -68.5688 49.4966 52.4975 -37.9444 -127.459 143.0217 -0.7276 -91.1696 179.3158 89.7965 -53.9285 -144.3704 126.115 36.5957 58.8437 179.1809 -60.405 149.3065 -90.3563 30.0578 -121.2057 -0.8685 119.5455 -31.7214 88.6158 -150.9702 179.3608 -0.5061 0.8889 -178.978 -179.3218 0.372 -0.848 178.8458 -0.3674 179.7955 179.4998 -0.3374 0.2855 -179.8887 -179.4087 0.4171 -0.2077 -179.8531 179.629 -0.0165 0.2487 179.8941 -179.5765 0.0689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.04932 0.00055 0.00137 0.00430 0.00730 0.01021 0.01183 0.01512 0.01782 0.01827 0.02150 0.02422 0.02609 0.02792 0.02933 0.02971 0.03546 0.03934 0.04358 0.04635 0.04870 0.05575 0.05651 0.05780 0.06049 0.06212 0.07710 0.07865 0.08441 0.09682 0.09818 0.10491 0.10638 0.11022 0.11632 0.11950 0.12297 0.12688 0.13737 0.14345 0.15314 0.15598 0.16715 0.19002 0.19003 0.19280 0.19832 0.20199 0.21319 0.21407 0.23048 0.23541 0.24710 0.26270 0.28301 0.29640 0.30269 0.31892 0.32796 0.34027 0.34509 0.35322 0.35885 0.36164 0.36548 0.36590 0.36752 0.36766 0.37148 0.41051 0.41090 0.42869 0.43316 0.44353 0.47986 0.48523 0.52739 0.61462 R11 R6 D3 D10 D22 1 -0.62224 0.52266 -0.19649 0.19490 -0.15593 D7 A17 A11 A2 D8 Angle between quadratic step and forces= 72.85 degrees. 1 2 3 0.00087575 0.00000111 0.00000000 0.00000064 0.00000010 0.00000010 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 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 2.80514 2.06924 2.08252 2.77122 2.80529 3.19670 2.72776 2.06915 2.08271 2.77043 4.03100 3.23858 3.16647 3.10999 3.16900 3.61239 2.66150 2.66149 2.62587 2.06254 2.62601 2.06264 2.63967 2.06279 2.63949 2.06276 2.06342 2.48371 2.48447 2.48369 2.08430 2.03468 1.98178 2.00122 2.02164 1.62355 2.27948 2.28157 2.24693 2.08536 2.03355 1.98086 2.00211 2.02227 1.64989 1.98089 2.78282 1.98058 1.58764 1.57965 1.60163 1.57970 1.57836 1.57979 1.49121 1.56206 1.56464 1.56214 1.60271 1.56029 2.10355 2.10138 2.07795 2.09984 2.09308 2.09026 2.09996 2.09264 2.09057 2.09641 2.09072 2.09605 2.09627 2.09076 2.09615 2.09584 2.09367 2.09366 1.90713 1.93055 1.90821 1.90719 1.90283 1.90771 3.07885 3.18927 3.15935 3.13938 3.14083 3.12473 2.60021 -0.10382 -1.19316 2.38599 -2.72394 1.49887 1.19800 -0.86238 -2.60130 1.19397 0.10189 -2.38602 3.14057 2.84310 -0.32553 0.29389 -2.87474 1.56886 -1.59976 2.72491 -1.49765 -1.19675 0.86388 0.91625 -0.66225 -2.22458 2.49620 -0.01270 -1.59121 3.12965 1.56725 -0.94123 -2.51974 2.20112 0.63872 1.02702 3.12730 -1.05427 2.60589 -1.57701 0.52461 -2.11544 -0.01516 2.08646 -0.55364 1.54664 -2.63493 3.13044 -0.00883 0.01551 -3.12376 -3.12976 0.00649 -0.01480 3.12145 -0.00641 3.13802 3.13286 -0.00589 0.00498 -3.13965 -3.13127 0.00728 -0.00362 -3.13903 3.13512 -0.00029 0.00434 3.13974 -3.13420 0.00120 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 0.00002 -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 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00009 -0.00003 -0.00006 -0.00001 -0.00000 0.00001 -0.00001 -0.00052 -0.00013 0.00001 0.00001 -0.00004 0.00007 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00004 -0.00006 0.00001 -0.00001 0.00005 -0.00003 0.00006 0.00002 0.00011 0.00002 -0.00005 -0.00000 0.00000 0.00005 0.00004 0.00067 0.00064 0.00003 0.00006 -0.00022 -0.00006 0.00018 0.00013 -0.00015 0.00004 0.00011 -0.00023 -0.00009 -0.00004 0.00026 -0.00003 0.00003 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00009 0.00001 -0.00007 0.00003 -0.00001 -0.00005 0.00010 -0.00000 -0.00004 0.00045 0.00023 0.00002 -0.00002 -0.00014 -0.00004 -0.00016 -0.00005 -0.00031 -0.00010 -0.00037 0.00002 0.00007 0.00016 0.00021 0.00126 0.00038 0.00037 0.00022 0.00021 0.00032 0.00031 0.00007 0.00086 0.00012 0.00091 -0.00141 -0.00154 -0.00164 -0.00156 -0.00271 -0.00284 -0.00294 -0.00285 -0.00187 -0.00200 -0.00210 -0.00202 0.00181 0.00191 0.00181 0.00196 0.00206 0.00197 0.00207 0.00216 0.00207 0.00198 0.00208 0.00199 -0.00003 -0.00001 -0.00003 -0.00000 0.00002 0.00004 0.00001 0.00004 0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00011 -0.00000 0.00000 -0.00009 -0.00003 -0.00006 -0.00001 -0.00000 0.00001 -0.00001 -0.00052 -0.00013 0.00001 0.00001 -0.00004 0.00007 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00004 -0.00006 0.00001 -0.00001 0.00005 -0.00003 0.00006 0.00002 0.00011 0.00002 -0.00005 -0.00000 0.00000 0.00005 0.00004 0.00067 0.00064 0.00003 0.00006 -0.00022 -0.00006 0.00018 0.00013 -0.00015 0.00004 0.00011 -0.00023 -0.00009 -0.00004 0.00026 -0.00003 0.00003 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00009 0.00001 -0.00007 0.00003 -0.00001 -0.00005 0.00010 -0.00000 -0.00004 0.00045 0.00023 0.00002 -0.00002 -0.00014 -0.00004 -0.00016 -0.00005 -0.00032 -0.00010 -0.00037 0.00002 0.00007 0.00016 0.00021 0.00126 0.00038 0.00037 0.00022 0.00021 0.00032 0.00031 0.00007 0.00086 0.00012 0.00091 -0.00141 -0.00154 -0.00164 -0.00156 -0.00271 -0.00284 -0.00294 -0.00285 -0.00187 -0.00200 -0.00210 -0.00201 0.00181 0.00191 0.00181 0.00196 0.00206 0.00197 0.00207 0.00216 0.00207 0.00198 0.00208 0.00199 -0.00003 -0.00001 -0.00003 -0.00000 0.00002 0.00004 0.00001 0.00004 0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 2.80524 2.06924 2.08252 2.77113 2.80526 3.19664 2.72775 2.06915 2.08271 2.77043 4.03048 3.23844 3.16647 3.11000 3.16896 3.61246 2.66149 2.66149 2.62587 2.06254 2.62601 2.06264 2.63966 2.06279 2.63950 2.06276 2.06342 2.48372 2.48447 2.48369 2.08433 2.03462 1.98179 2.00121 2.02169 1.62352 2.27955 2.28159 2.24704 2.08538 2.03350 1.98086 2.00211 2.02231 1.64994 1.98156 2.78345 1.98060 1.58770 1.57943 1.60157 1.57988 1.57849 1.57964 1.49125 1.56217 1.56442 1.56205 1.60266 1.56055 2.10353 2.10140 2.07795 2.09984 2.09307 2.09027 2.09996 2.09264 2.09057 2.09641 2.09072 2.09605 2.09627 2.09076 2.09615 2.09583 2.09367 2.09366 1.90722 1.93056 1.90814 1.90721 1.90282 1.90766 3.07896 3.18927 3.15931 3.13984 3.14107 3.12475 2.60019 -0.10396 -1.19320 2.38583 -2.72399 1.49856 1.19789 -0.86275 -2.60129 1.19404 0.10205 -2.38581 -3.14135 2.84347 -0.32515 0.29410 -2.87453 1.56918 -1.59945 2.72498 -1.49679 -1.19663 0.86479 0.91484 -0.66380 -2.22622 2.49464 -0.01541 -1.59405 3.12671 1.56439 -0.94310 -2.52174 2.19902 0.63670 1.02883 3.12920 -1.05245 2.60785 -1.57496 0.52657 -2.11337 -0.01300 2.08853 -0.55166 1.54872 -2.63294 3.13041 -0.00884 0.01549 -3.12376 -3.12974 0.00654 -0.01479 3.12149 -0.00639 3.13804 3.13286 -0.00589 0.00499 -3.13965 -3.13129 0.00726 -0.00362 -3.13903 3.13512 -0.00029 0.00432 3.13973 -3.13422 0.00119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.003447 0.000876 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.542970e-08 def2SVP (5D, 7F) 28 28 28 1.00e+00 60 F 0.000000 1.484415 0.000000 2.153969 1.484495 0.000000 1.094996 2.235938 3.153275 0.000000 1.102020 2.209472 2.513487 1.837838 0.000000 3.153746 2.236645 1.094948 4.060255 3.604946 0.000000 2.513192 2.208877 1.102120 3.604669 2.368798 1.837329 0.000000 1.466468 1.691619 1.466051 2.165544 2.184790 2.165733 2.184915 0.000000 3.032339 3.764183 3.031723 3.497355 3.179562 3.496574 3.180065 2.133116 0.000000 2.660110 1.443467 2.661457 2.967076 3.500457 2.970284 3.500855 2.828642 4.960201 0.000000 3.888543 2.476355 3.147210 4.315897 4.669446 2.966821 4.007682 3.682153 5.725501 1.408403 0.000000 3.146446 2.474815 3.891214 2.969069 3.999846 4.324626 4.664407 3.693786 5.738946 1.408402 2.427759 0.000000 5.071593 3.748332 4.531422 5.310322 5.898317 4.293148 5.392328 4.944997 6.985850 2.426918 1.389551 2.794009 0.000000 4.158317 2.702470 2.825442 4.795434 4.823225 2.335707 3.608504 3.682767 5.548936 2.169917 1.091447 3.419449 2.151247 0.000000 4.529678 3.747438 5.075034 4.291872 5.385490 5.320094 5.895379 4.953973 6.997228 2.427064 2.794182 1.389625 2.420344 3.885590 0.000000 2.826443 2.699533 4.160643 2.348655 3.593876 4.805657 4.812731 3.703803 5.574128 2.169694 3.419317 1.091500 3.885459 4.325333 2.151546 0.000000 5.332841 4.244660 5.335821 5.302389 6.198203 5.309072 6.200262 5.473258 7.543819 2.801267 2.414500 2.414389 1.396851 3.402330 1.396761 3.402400 0.000000 6.013242 4.625923 5.186736 6.326872 6.810751 4.752976 6.016402 5.739668 7.699678 3.415150 2.151637 3.885582 1.091580 2.473683 3.409995 4.977015 2.161456 0.000000 5.185439 4.624538 6.017092 4.754658 6.006241 6.338713 6.805252 5.753536 7.718219 3.415269 3.885739 2.151716 3.410035 4.977130 1.091568 2.474108 2.161425 4.312060 0.000000 3.079469 3.909643 3.093855 3.780357 2.621263 3.802049 2.640806 2.758694 1.713780 5.321385 6.151887 6.145891 7.505152 5.912757 7.500456 5.901504 8.097008 8.237247 8.229600 0.000000 2.920501 4.138564 3.967655 2.888130 3.023304 4.683958 4.132809 2.724186 1.675623 5.248312 6.307013 5.639376 7.467685 6.401126 6.915226 5.174010 7.733718 8.331224 7.433397 2.405865 0.000000 3.856198 4.382770 3.844861 4.027643 4.371182 4.007893 4.361282 2.734058 1.645738 5.229199 5.858749 5.890187 6.940590 5.755156 6.967626 5.813129 7.435698 7.598031 7.642325 3.358564 2.338368 0.000000 3.961265 4.133420 2.909287 4.683250 4.116291 2.882732 3.000443 2.725080 1.676962 5.250654 5.630538 6.324415 6.912933 5.148744 7.487586 6.426041 7.744695 7.424292 8.358571 2.408518 3.352333 2.339412 0.000000 6.404456 5.336567 6.407674 6.316110 7.271041 6.323294 7.273392 6.539420 8.587771 3.893179 3.402930 3.402857 2.160277 4.301569 2.160189 4.301741 1.091913 2.489481 2.489469 9.183086 8.754171 8.392182 8.767087 0.000000 4.799184 5.644797 4.797346 5.161872 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deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.23D-14 1.15D-09 XBig12= 1.86D+02 6.46D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.23D-14 1.15D-09 XBig12= 1.76D+01 6.87D-01. 84 vectors produced by pass 2 Test12= 4.23D-14 1.15D-09 XBig12= 9.41D-01 2.35D-01. 84 vectors produced by pass 3 Test12= 4.23D-14 1.15D-09 XBig12= 2.96D-02 3.25D-02. 84 vectors produced by pass 4 Test12= 4.23D-14 1.15D-09 XBig12= 5.88D-04 3.11D-03. 84 vectors produced by pass 5 Test12= 4.23D-14 1.15D-09 XBig12= 7.67D-06 4.44D-04. 84 vectors produced by pass 6 Test12= 4.23D-14 1.15D-09 XBig12= 7.38D-08 3.31D-05. 69 vectors produced by pass 7 Test12= 4.23D-14 1.15D-09 XBig12= 6.97D-10 2.86D-06. 20 vectors produced by pass 8 Test12= 4.23D-14 1.15D-09 XBig12= 5.72D-12 2.74D-07. 3 vectors produced by pass 9 Test12= 4.23D-14 1.15D-09 XBig12= 4.51D-14 2.06D-08. 3 vectors produced by pass 10 Test12= 4.23D-14 1.15D-09 XBig12= 4.03D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 683 with 87 vectors. Isotropic polarizability for W= 0.000000 204.87 Bohr**3. 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