16-Jun-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 71 71 (6D, 7F) 6-31+G(d,p) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 442.3618999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;15;17;20;23;25;28;32;33;34;35;36;37;43;45;47;48;49;50;52;54;58;59;60;63;13;30;70;16;9;10;11;12;14;18;19;21;22;24;26;27;29;31;38;39;40;41;42;44;46;51;53;55;56;57;61;62;64;65;66;67;68;69;71/rA:71nC0C0C0C0C0C0C0C0H0H0H0H0N0H0C0O0C0H0H0C0H0H0C0H0C0H0H0C0H0N0H0C0C0C0C0C0C0H0H0H0H0H0C0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4882,-2.0364,-.1322;-.8114,-1.588,-.4626;-1.1517,-.2314,-.3502;-.1728,.651,.0997;1.1003,.1829,.423;1.4624,-1.1757,.3131;-.7043,-3.8337,-.7593;-1.5782,-2.71,-.864;-2.1481,.106,-.6128;-.3968,1.7065,.1984;1.8498,.8852,.7705;2.4591,-1.5088,.5642;.5066,-3.4512,-.3372;-.9335,-4.8553,-1.0183;1.6197,-4.3177,-.0387;2.6967,-3.8062,.1786;1.3394,-5.7915,.0776;.729,-6.1649,-.7488;2.3144,-6.275,.0105;.6855,-6.137,1.446;1.2172,-5.607,2.2425;.8505,-7.2063,1.6063;-.7887,-5.8504,1.5129;-1.433,-6.5243,.9475;-1.3426,-4.8489,2.2008;-.7383,-4.155,2.7812;-2.4184,-4.7046,2.2114;-2.968,-2.7367,-1.2728;-3.2319,-2.8468,-2.3162;-3.926,-3.0458,-.3261;-3.7379,-2.705,.6075;-5.3415,-4.3113,2.5658;-6.0038,-4.4024,1.3398;-6.471,-5.6498,.9103;-6.2602,-6.7842,1.6869;-5.5781,-6.6881,2.8996;-5.1222,-5.4489,3.3402;-4.9999,-3.345,2.9286;-7.0067,-5.753,-.0284;-6.6304,-7.7442,1.3434;-5.4146,-7.5747,3.503;-4.6045,-5.3622,4.2896;-6.2043,-3.1377,.5346;-5.9699,-2.2796,1.1726;-5.3212,-3.0192,-.7454;-5.5424,-2.0446,-1.2005;-5.6,-4.0949,-1.7825;-6.5782,-3.8814,-2.7575;-4.9111,-5.3117,-1.7689;-6.901,-4.8827,-3.6734;-7.0721,-2.9162,-2.8356;-5.2213,-6.3055,-2.691;-4.1366,-5.4789,-1.0276;-6.2252,-6.0991,-3.6376;-7.6651,-4.7022,-4.4219;-4.6808,-7.2462,-2.6692;-6.4677,-6.8778,-4.353;-8.6293,-3.217,1.2968;-7.9858,-1.5342,-.3434;-9.8568,-2.4128,.9139;-8.1691,-2.845,2.2147;-8.7807,-4.2908,1.3799;-9.2552,-1.1043,.3988;-8.1318,-1.5991,-1.4203;-7.1344,-.8867,-.1389;-10.4248,-2.9255,.1315;-10.5146,-2.2691,1.7718;-9.928,-.5572,-.2621;-8.9961,-.4523,1.2365;-7.6559,-2.938,.167;-7.8719,-3.597,-.5885; g16 /opt/share/sw/Gaussian/g16/l1.exe "/tmp/Gau-33678.inp" -scrdir="/tmp/" chk=im180-p67-end_TD-wB97XD_6-31plGdp_CPCM-CCl3_ener_opt_freq2.chk chk=im180-p67-end_TD-wB97XD_6-31plGdp_CPCM-CCl3_ener_opt_freq2.chk mem=85gb nproc=16 #p td=(nstates=30,root=2) guess=(always,mix) uwb97xD/6-31+G(d,p) nosym 1/8=5,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=1,6=6,7=111,11=2,14=-4,25=1,30=1,70=2101,71=1,72=7,74=-58,116=2/1,2,3,8 4/13=-1/1 5/5=2,38=5,53=7/2 8/6=1,10=2,107=2,108=30/1 9/8=2,15=2,41=30,42=1,70=2/14 10/5=4,28=2,31=1/2 6/7=2,8=2,9=2,10=2,22=-1/1 7/12=6,13=5,14=2,30=1/1,2,3,16 1/8=5,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=111,11=2,14=-2,25=1,30=1,70=2105,71=1,72=7,74=-58,116=2/1,2,3,8 4/13=-1/1 5/5=2,38=5,53=7/2 8/6=1,10=2,107=2,108=30/1 9/8=2,15=2,41=30,42=1,49=4,70=2/14 10/5=4,28=2,31=1/2 7/12=6,13=5,14=2,30=1/1,2,3,16 1/8=5,18=20,19=15,26=3/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,22=-1/1 99/9=10/99 Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 12 12 12 12 12 12 12 12 1 1 1 1 14 1 12 16 12 1 1 12 1 1 12 1 12 1 1 12 1 14 1 12 12 12 12 12 12 1 1 1 1 1 12 1 12 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 12 1 1 1 1 1 1 14 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 2 1 0 0 0 1 1 0 1 1 0 1 0 1 1 0 1 2 1 0 0 0 0 0 0 1 1 1 1 1 0 1 0 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 0 1 1 1 1 1 1 2 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 1.0000000 (Enter /opt/share/sw/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 13 15 15 17 17 17 20 20 20 23 23 25 25 28 28 30 30 32 32 32 33 33 34 34 35 35 36 36 37 43 43 43 45 45 47 47 48 48 49 49 50 50 52 52 54 58 58 58 58 59 59 59 59 60 60 60 63 63 70 2 6 13 3 8 4 9 5 10 6 11 12 8 13 14 28 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 45 33 37 38 34 43 35 39 36 40 37 41 42 44 45 70 46 47 48 49 50 51 52 53 54 55 54 56 57 60 61 62 70 63 64 65 70 63 66 67 68 69 71 1.4139 1.3741 1.4296 1.4032 1.417 1.3926 1.0843 1.3945 1.0835 1.4103 1.0843 1.0804 1.4274 1.3382 1.0785 1.4489 1.4419 1.212 1.5047 1.0932 1.0904 1.5555 1.0945 1.0938 1.5033 1.0904 1.3353 1.0879 1.0855 1.0819 1.3819 1.0114 1.4571 1.3965 1.3935 1.0873 1.3995 1.5127 1.3908 1.0857 1.3946 1.0848 1.392 1.0849 1.0848 1.0947 1.5596 1.5106 1.0981 1.52 1.3975 1.3984 1.3949 1.0871 1.3908 1.085 1.392 1.0847 1.3952 1.0851 1.0849 1.5166 1.0921 1.0876 1.5172 1.532 1.0887 1.0891 1.5296 1.5296 1.0943 1.0905 1.0903 1.0927 1.0255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 8 8 13 2 2 7 1 1 7 13 13 16 15 15 15 18 18 19 17 17 17 21 21 22 20 20 24 23 23 26 8 8 29 28 28 31 33 33 37 32 32 34 33 33 35 34 34 36 35 35 37 32 32 36 33 33 33 44 44 45 30 30 30 43 43 46 45 45 48 47 47 50 47 47 52 48 48 54 49 49 54 50 50 52 60 60 60 61 61 62 63 63 63 64 64 65 58 58 58 63 63 66 59 59 59 60 60 68 43 43 43 58 58 59 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 13 13 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 25 25 25 28 28 28 30 30 30 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 43 43 43 43 43 43 45 45 45 45 45 45 47 47 47 48 48 48 49 49 49 50 50 50 52 52 52 54 54 54 58 58 58 58 58 58 59 59 59 59 59 59 60 60 60 60 60 60 63 63 63 63 63 63 70 70 70 70 70 70 6 13 13 3 8 8 4 9 9 5 10 10 6 11 11 5 12 12 13 14 14 7 28 28 7 15 15 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 25 26 27 27 29 30 30 31 45 45 37 38 38 34 43 43 35 39 39 36 40 40 37 41 41 36 42 42 44 45 70 45 70 70 43 46 47 46 47 47 48 49 49 50 51 51 52 53 53 54 55 55 54 56 56 52 57 57 61 62 70 62 70 70 64 65 70 65 70 70 63 66 67 66 67 67 60 68 69 68 69 69 58 59 71 59 71 71 121.9196 106.985 131.0878 120.7178 108.2097 131.0686 117.9076 120.2831 121.8088 120.261 120.0914 119.6475 122.6657 119.2049 118.129 116.5277 122.4302 121.0414 110.6158 126.7285 122.5977 105.7377 127.8516 126.4 108.4507 125.0951 126.3041 118.0048 117.4431 124.4018 112.3413 105.2522 111.3378 107.5337 110.7585 109.3649 109.169 106.4155 114.1469 107.0663 110.5949 109.1348 116.0103 124.9348 119.0547 121.5257 121.0521 117.4178 120.5298 118.4138 117.9581 115.3417 117.5519 115.9476 120.6129 119.9982 119.3863 119.0707 118.402 122.522 120.3335 120.9787 118.6872 120.2318 119.5607 120.2075 119.7813 120.0766 120.1378 119.9555 119.7488 120.293 108.4657 115.1727 111.5581 107.3071 104.1207 109.5356 107.7351 109.1686 111.0418 107.0685 113.7236 107.9626 119.7558 121.2515 118.983 120.696 120.2487 119.0147 120.3619 119.4973 120.1391 119.8683 119.784 120.338 120.3042 119.6711 120.0243 119.744 120.117 120.1322 111.8824 115.479 103.5165 109.3184 107.0267 109.1285 112.6335 112.9505 105.9393 109.0233 107.7171 108.3243 102.726 110.6225 111.0635 111.3554 112.9186 108.1277 104.4149 111.0071 110.0228 112.9929 110.2179 108.1588 114.268 114.1901 107.2559 106.1928 107.1735 107.3672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 6 6 13 13 2 2 13 13 2 2 6 6 1 1 8 8 1 1 3 3 2 2 9 9 3 3 10 10 4 4 11 11 13 13 14 14 8 8 14 14 2 2 7 7 1 1 7 7 13 13 13 16 16 16 15 15 15 18 18 18 19 19 19 17 17 21 21 22 22 20 20 24 24 8 8 29 29 28 28 28 31 31 31 37 37 38 38 33 33 38 38 32 32 43 43 32 32 32 34 34 34 33 33 39 39 34 34 40 40 35 35 41 41 33 33 33 44 44 44 70 70 70 33 33 33 44 44 44 45 45 45 30 30 43 43 46 46 45 45 49 49 45 45 48 48 47 47 51 51 47 47 53 53 48 48 55 55 49 49 56 56 61 61 61 62 62 62 70 70 70 60 60 60 61 61 61 62 62 62 64 64 64 65 65 65 70 70 70 63 63 63 64 64 64 65 65 65 58 58 58 66 66 66 67 67 67 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 28 28 28 28 30 30 30 30 30 30 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 43 45 45 45 45 45 45 47 47 47 47 47 47 47 47 48 48 48 48 49 49 49 49 50 50 50 50 52 52 52 52 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 58 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59 59 60 60 60 60 60 60 60 60 60 2 2 2 2 6 6 6 6 13 13 13 13 3 3 3 3 8 8 8 8 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 13 13 13 13 28 28 28 28 15 15 15 15 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 25 25 25 25 30 30 30 30 45 45 45 45 45 45 33 33 33 33 37 37 37 37 34 34 34 34 43 43 43 43 43 43 35 35 35 35 36 36 36 36 37 37 37 37 45 45 45 45 45 45 45 45 45 70 70 70 70 70 70 70 70 70 47 47 47 47 47 47 48 48 48 48 49 49 49 49 50 50 50 50 52 52 52 52 54 54 54 54 54 54 54 54 60 60 60 60 60 60 60 60 60 70 70 70 70 70 70 70 70 70 63 63 63 63 63 63 63 63 63 70 70 70 70 70 70 70 70 70 63 63 63 63 63 63 63 63 63 3 8 3 8 5 12 5 12 7 15 7 15 4 9 4 9 7 28 7 28 5 10 5 10 6 11 6 11 1 12 1 12 2 28 2 28 1 15 1 15 29 30 29 30 16 17 16 17 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 24 25 24 25 26 27 26 27 31 45 31 45 43 46 47 43 46 47 34 43 34 43 36 42 36 42 35 39 35 39 44 45 70 44 45 70 36 40 36 40 37 41 37 41 32 42 32 42 30 46 47 30 46 47 30 46 47 58 59 71 58 59 71 58 59 71 48 49 48 49 48 49 50 51 50 51 52 53 52 53 54 55 54 55 54 56 54 56 52 57 52 57 50 57 50 57 63 66 67 63 66 67 63 66 67 43 59 71 43 59 71 43 59 71 60 68 69 60 68 69 60 68 69 43 58 71 43 58 71 43 58 71 59 68 69 59 68 69 59 68 69 0.2515 -179.1022 179.3522 -0.0014 -0.0673 -179.7584 -178.9262 1.3827 -0.2083 -175.984 178.7789 3.0032 -0.2285 179.5265 178.9571 -1.2879 0.1947 179.0509 -179.0682 -0.212 0.0344 179.911 -179.7167 0.1599 0.1507 179.9247 -179.7265 0.0475 -0.1325 179.5632 -179.9089 -0.2131 -0.3354 -179.2133 -177.604 3.5181 0.3397 176.0507 177.7413 -6.5477 104.831 -95.469 -76.5369 83.1632 -13.6852 162.0567 171.2889 -12.9692 47.2262 163.9486 -77.6594 -137.3309 -20.6084 97.7836 -44.4617 -159.6963 79.8684 -170.2293 74.5362 -45.8991 71.4295 -43.805 -164.2403 72.2607 -107.6457 -164.1752 15.9184 -46.6442 133.4495 -0.3004 -179.512 179.7958 0.5843 35.3105 177.791 -164.4643 -21.9838 -169.7328 -53.7932 65.1247 -27.4766 88.4629 -152.6191 1.339 -179.4809 -178.0764 1.1038 -0.7008 179.8892 178.7181 -0.6919 -0.916 178.8153 179.9393 -0.3293 -12.3327 107.8989 -126.4424 166.8174 -72.951 52.7077 -0.1425 179.8098 -179.88 0.0724 0.7929 -179.9644 -179.1592 0.0836 -0.3733 179.0335 -179.6156 -0.2088 -60.4608 -177.7712 63.0645 60.4043 -56.9061 -176.0704 172.8437 55.5333 -63.6309 43.3899 165.9289 -75.2429 -73.3899 49.1491 167.9773 172.1058 -65.3552 53.473 -149.1489 31.9918 89.1447 -89.7146 -29.5085 151.6321 -176.4938 5.8446 2.3915 -175.2701 177.2114 -2.3084 -1.6566 178.8236 -1.3355 179.7918 176.3546 -2.5182 -0.1267 -179.8936 179.39 -0.3769 -0.4784 -179.5254 178.388 -0.659 1.2061 -179.747 -179.0278 0.0191 73.5522 -167.5092 -47.4314 -160.5526 -41.6141 78.4638 -41.3511 77.5874 -162.3348 156.5544 29.758 -84.7661 38.2272 -88.5693 156.9067 -79.9642 153.2393 38.7153 98.5942 -23.4607 -143.1474 -137.3455 100.5996 -19.0871 -18.9202 -140.9751 99.3381 -133.4196 -6.5763 107.8153 105.824 -127.3327 -12.9411 -11.9681 114.8752 -130.7332 37.2559 157.9962 -80.8691 -81.1686 39.5717 160.7064 156.9597 -82.3 38.8346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 71 1.00e+00 60 T IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 859 RedAO= T EigKep= 1.15D-06 NBF= 859 NBsUse= 853 1.00D-06 EigRej= 9.84D-07 NBFU= 853 Berny optimization. local minimum Step number 24 out of a maximum of 423 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00298 0.00379 0.00500 0.00529 0.00592 0.00649 0.00881 0.00971 0.01077 0.01386 0.01554 0.01599 0.01703 0.01717 0.01801 0.01812 0.01856 0.01947 0.01967 0.02024 0.02049 0.02092 0.02098 0.02119 0.02124 0.02146 0.02153 0.02156 0.02164 0.02166 0.02169 0.02173 0.02174 0.02177 0.02178 0.02179 0.02184 0.02190 0.02203 0.02211 0.02245 0.02254 0.02271 0.02330 0.02598 0.02748 0.03011 0.03040 0.03809 0.03845 0.04223 0.04275 0.04356 0.04559 0.04830 0.05058 0.05111 0.05146 0.05194 0.05378 0.05518 0.05554 0.05661 0.05708 0.05886 0.06107 0.06207 0.06433 0.06776 0.06891 0.06933 0.07052 0.07279 0.07404 0.08639 0.09276 0.09446 0.09740 0.09928 0.11035 0.13139 0.14090 0.15279 0.15797 0.15925 0.15971 0.15988 0.15992 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16013 0.16037 0.16091 0.16282 0.16749 0.18767 0.19762 0.20627 0.21398 0.21990 0.21995 0.21999 0.22002 0.22007 0.22477 0.22556 0.22615 0.23240 0.23463 0.23957 0.24056 0.24314 0.24457 0.24575 0.24934 0.25089 0.25221 0.26134 0.26756 0.27396 0.27676 0.28541 0.28753 0.29990 0.30125 0.30242 0.30548 0.31344 0.31911 0.32411 0.33716 0.33975 0.34233 0.34302 0.34318 0.34341 0.34470 0.34522 0.34548 0.34579 0.34753 0.34775 0.34780 0.34814 0.34940 0.35032 0.35068 0.35121 0.35135 0.35229 0.35381 0.35390 0.35413 0.35414 0.35419 0.35424 0.35428 0.35476 0.35478 0.35578 0.35798 0.35892 0.35981 0.36380 0.36989 0.37490 0.38020 0.38530 0.39127 0.39793 0.41271 0.42063 0.42152 0.42252 0.42285 0.42336 0.42588 0.43572 0.44593 0.44906 0.45943 0.46080 0.46272 0.46351 0.46439 0.46699 0.46746 0.46933 0.46984 0.47170 0.49511 0.51245 0.55205 0.56438 0.62849 0.80191 0.95509 1.25347 -4.07153399e-04 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 2.67154 2.59616 2.70112 2.65120 2.67798 2.63250 2.04882 2.63475 2.04744 2.66581 2.04898 2.04211 2.69831 2.52858 2.03799 2.74046 2.72497 2.27346 2.84424 2.06691 2.06004 2.93939 2.06909 2.06745 2.84026 2.06134 2.52321 2.05550 2.05299 2.04425 2.60554 1.90764 2.73640 2.64134 2.63387 2.05411 2.64536 2.86209 2.62883 2.05076 2.63540 2.04982 2.63027 2.04994 2.04978 2.06689 2.95005 2.85331 2.07279 2.87767 2.64080 2.64064 2.63563 2.05451 2.62829 2.04969 2.63113 2.04989 2.63608 2.05064 2.04999 2.86714 2.06272 2.05590 2.87544 2.88637 2.05837 2.05749 2.89367 2.88757 2.06798 2.06099 2.06073 2.06603 1.93820 2.12955 1.86749 2.28589 2.10613 1.88847 2.28843 2.05755 2.09879 2.12684 2.09972 2.09562 2.08785 2.14040 2.08074 2.06205 2.03302 2.13679 2.11335 1.93002 2.21081 2.14102 1.84552 2.23333 2.20259 1.89328 2.18415 2.20415 2.05952 2.04421 2.17666 1.95684 1.83462 1.94563 1.87241 1.93870 1.91084 1.91211 1.85450 2.00531 1.86367 1.92965 1.89179 2.02113 2.18287 2.07902 2.12267 2.11706 2.04305 2.11422 2.04306 2.05903 2.07712 2.11605 2.08318 2.10489 2.09305 2.08519 2.07806 2.06560 2.13953 2.09986 2.10899 2.07431 2.09881 2.08668 2.09770 2.09109 2.09528 2.09680 2.09358 2.08959 2.09999 1.89092 1.99715 1.94923 1.86530 1.82820 1.92290 1.87324 1.88509 1.95691 1.86753 1.99714 1.87919 2.09329 2.11496 2.07493 2.10612 2.09806 2.07820 2.10424 2.08412 2.09481 2.09322 2.09024 2.09955 2.09735 2.08957 2.09627 2.08969 2.09632 2.09704 1.94567 2.01800 1.81486 1.90728 1.86751 1.90247 1.95079 1.98522 1.84546 1.90503 1.87202 1.90062 1.78635 1.93469 1.93675 1.94130 1.97412 1.89004 1.80982 1.93482 1.92617 1.97934 1.92450 1.88879 1.98965 1.99044 1.87184 1.85516 1.87778 1.87313 0.00413 -3.12039 3.12376 -0.00076 -0.00436 -3.13861 -3.11812 0.03081 0.00287 -3.08095 3.11980 0.03597 -0.00038 3.13697 3.11969 -0.02615 -0.00147 3.07922 -3.12357 -0.04288 -0.00281 3.13692 -3.14008 -0.00036 0.00253 3.14042 -3.13720 0.00069 0.00108 3.13544 -3.13684 -0.00249 0.00337 -3.07872 -3.08355 0.11755 -0.00390 3.07909 3.08560 -0.11460 1.91883 -1.61528 -1.29542 1.45365 -0.29569 2.76941 2.91389 -0.30420 0.92283 2.95139 -1.26315 -2.30094 -0.27238 1.79627 -0.70113 -2.70835 1.48317 -2.89716 1.37880 -0.71286 1.32131 -0.68591 -2.77758 1.17760 -1.98396 -2.93048 0.19115 -0.89330 2.22833 0.01256 -3.09755 3.13357 0.02346 0.35914 -2.90863 3.12094 -0.14683 -2.79392 -0.78580 1.28186 0.22107 2.22919 -1.98634 0.01354 -3.12796 -3.11689 0.02479 -0.00902 3.13944 3.12146 -0.01326 -0.00700 3.12650 3.13449 -0.01519 -0.18912 1.88970 -2.19384 2.95257 -1.25179 0.94786 -0.00404 3.13595 -3.13770 0.00229 0.00866 -3.13855 -3.13131 0.00466 -0.00216 3.13252 -3.13813 -0.00345 -0.97859 -2.99837 1.20482 1.11459 -0.90519 -2.98519 3.09130 1.07152 -1.00848 0.74479 2.87996 -1.33188 -1.29821 0.83696 2.90831 2.98460 -1.16342 0.90793 -2.58749 0.55394 1.55710 -1.58466 -0.51633 2.62509 -3.09840 0.08691 0.04336 -3.05452 3.10767 -0.02990 -0.03409 3.11153 -0.02091 3.14086 3.07746 -0.04395 0.00242 -3.13797 3.13996 -0.00043 -0.01137 -3.13506 3.10994 -0.01375 0.02056 -3.13894 -3.12224 0.00145 1.29995 -2.91176 -0.81089 -2.79098 -0.71951 1.38137 -0.70625 1.36523 -2.81709 2.64143 0.43366 -1.56847 0.58053 -1.62724 2.65383 -1.48006 2.59535 0.59323 1.58847 -0.54141 -2.63383 -2.52759 1.62571 -0.46670 -0.44291 -2.57279 1.61798 -2.19923 0.00806 2.01335 1.99984 -2.07605 -0.07077 -0.05961 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2.03708 2.18418 1.95741 1.83989 1.93951 1.87206 1.93833 1.91243 1.90932 1.85694 2.01273 1.86283 1.92557 1.88936 2.02127 2.17905 2.08200 2.12495 2.11797 2.03925 2.13009 2.05550 2.06415 2.05937 2.08341 2.03473 2.10388 2.09102 2.08828 2.07821 2.06904 2.13577 2.10038 2.10910 2.07370 2.09821 2.08693 2.09805 2.09135 2.09501 2.09681 2.09427 2.08935 2.09955 1.89931 1.96946 1.94844 1.86657 1.83629 1.93659 1.85976 1.84576 1.99958 1.88047 1.99301 1.87673 2.09268 2.11766 2.07282 2.10715 2.09810 2.07708 2.10594 2.08843 2.08875 2.09327 2.09087 2.09888 2.09726 2.08976 2.09616 2.08912 2.09625 2.09771 1.94364 2.01894 1.81989 1.90595 1.86728 1.90025 1.94129 1.99701 1.83593 1.90504 1.86750 1.91165 1.78214 1.93654 1.93544 1.93912 1.97735 1.89236 1.79562 1.93370 1.93349 1.98451 1.92867 1.88748 1.98486 1.99052 1.87159 1.85726 1.88179 1.87241 0.00669 -3.11813 3.11160 -0.01322 -0.00521 -3.13889 -3.10045 0.04906 0.01421 -3.08357 3.11479 0.01701 -0.00363 3.13504 3.11682 -0.02769 0.00751 3.07172 -3.11492 -0.05071 -0.00040 3.13935 -3.13902 0.00073 0.00172 3.14019 -3.13804 0.00043 0.00107 3.13486 -3.13744 -0.00365 0.00143 -3.06367 -3.12175 0.09633 -0.00973 3.08721 3.11437 -0.07188 1.87319 -1.54833 -1.36141 1.50027 -0.35803 2.69683 2.83517 -0.39315 0.95167 2.98320 -1.22953 -2.28364 -0.25212 1.81834 -0.70704 -2.71321 1.47515 -2.89892 1.37810 -0.71673 1.31923 -0.68694 -2.78178 1.16139 -2.02544 -2.94806 0.14829 -0.91558 2.18077 0.03834 -3.05337 3.13323 0.04152 -0.17824 -2.82628 2.69422 0.04619 -2.75977 -0.76190 1.30165 0.86860 2.86646 -1.35317 0.00976 -3.11255 -3.12779 0.03309 -0.00901 3.13728 3.12855 -0.00835 -0.00137 3.13857 3.12016 -0.02308 -0.23545 1.83341 -2.25455 2.92610 -1.28822 0.90700 -0.00778 3.13485 3.13544 -0.00512 0.00858 -3.13825 -3.13405 0.00231 -0.00022 3.13665 -3.13657 0.00030 -1.02489 -2.99906 1.20077 1.06297 -0.91120 -2.99456 3.05670 1.08253 -1.00082 0.79204 2.92626 -1.28660 -1.26529 0.86894 2.93926 3.00525 -1.14371 0.92662 -2.62186 0.52793 1.50955 -1.62385 -0.57591 2.57388 -3.09113 0.09504 0.04247 -3.05454 3.09853 -0.03060 -0.03496 3.11910 -0.01888 -3.14150 3.07867 -0.04396 0.00390 -3.13263 3.13303 -0.00351 -0.01283 -3.13853 3.10970 -0.01600 0.02029 -3.13721 -3.12637 -0.00069 1.32787 -2.88786 -0.78370 -2.76589 -0.69843 1.40573 -0.67990 1.38756 -2.79147 2.54912 0.34294 -1.66126 0.48822 -1.71796 2.56103 -1.56951 2.50749 0.50329 1.46840 -0.65860 -2.75345 -2.64613 1.51006 -0.58478 -0.54743 -2.67443 1.51391 -2.07396 0.12880 2.13936 2.14306 -1.93735 0.07320 0.08023 2.28299 -1.98964 0.76029 2.85251 -1.30444 -1.30533 0.78689 2.91312 2.84256 -1.34840 0.77783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.003012 0.000326 0.804426 0.129367 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.046491e-04 Grimme-D2 -0.0715533486 C-PCM UFF Total charges None On-the-fly selection Chloroform 4.711300 2.090627 0.1626692 0.0676700 0.0627490 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 442.3618999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;15;17;20;23;25;28;32;33;34;35;36;37;43;45;47;48;49;50;52;54;58;59;60;63;13;30;70;16;9;10;11;12;14;18;19;21;22;24;26;27;29;31;38;39;40;41;42;44;46;51;53;55;56;57;61;62;64;65;66;67;68;69;71/rA:71nC0C0C0C0C0C0C0C0H0H0H0H0N0H0C0O0C0H0H0C0H0H0C0H0C0H0H0C0H0N0H0C0C0C0C0C0C0H0H0H0H0H0C0H0C0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4235,-2.1124,.1126;-.8418,-1.5173,-.0875;-1.13,-.2545,.4506;-.1326,.383,1.1866;1.1058,-.2293,1.3728;1.4142,-1.498,.838;-.8152,-3.5577,-1.078;-1.6394,-2.4131,-.8447;-2.101,.1995,.2883;-.3163,1.3603,1.6166;1.8694,.2831,1.9473;2.385,-1.9483,.9918;.3857,-3.3937,-.517;-1.0802,-4.442,-1.6377;1.4587,-4.3607,-.4887;2.5682,-3.965,-.2393;1.0727,-5.8047,-.662;.4908,-5.9696,-1.5733;2.0129,-6.3443,-.7765;.3169,-6.3357,.5862;.7913,-5.9446,1.4921;.4626,-7.4205,.5974;-1.1606,-6.0588,.6093;-1.7515,-6.5694,-.1526;-1.7789,-5.2901,1.5089;-1.2303,-4.7693,2.2899;-2.8618,-5.1929,1.5213;-3.0303,-2.2578,-1.2176;-3.3306,-2.0302,-2.2308;-3.9848,-2.7301,-.3454;-3.6782,-3.2975,.4298;-5.2231,-3.5481,2.6328;-5.8771,-3.9684,1.4709;-6.1398,-5.3324,1.2935;-5.7527,-6.2543,2.2608;-5.0911,-5.8278,3.4118;-4.8267,-4.4737,3.597;-5.0248,-2.4913,2.7887;-6.6483,-5.69,.4037;-5.9681,-7.3071,2.1135;-4.7878,-6.5496,4.1628;-4.3166,-4.1331,4.4916;-6.2538,-2.9281,.4351;-6.1549,-1.9349,.8807;-5.3247,-2.9584,-.8207;-5.5723,-2.0906,-1.4397;-5.4866,-4.2031,-1.6884;-6.4676,-4.2358,-2.6845;-4.6778,-5.3263,-1.5048;-6.6706,-5.3853,-3.4472;-7.056,-3.3474,-2.9025;-4.8711,-6.4725,-2.2697;-3.8988,-5.3091,-.7507;-5.8764,-6.5093,-3.235;-7.4358,-5.3939,-4.2162;-4.2392,-7.3399,-2.1087;-6.0301,-7.4041,-3.8287;-8.6543,-3.2067,1.2171;-8.223,-1.8476,-.7718;-9.9128,-2.4719,.7915;-8.1836,-2.7247,2.0753;-8.7754,-4.2681,1.4247;-9.3431,-1.2519,.0707;-8.6047,-2.2425,-1.7136;-7.4025,-1.1633,-.978;-10.5137,-3.0854,.1132;-10.5246,-2.2148,1.6571;-10.0689,-.7363,-.5591;-8.9454,-.5318,.7919;-7.7042,-3.0403,.0361;-7.7926,-3.8715,-.5572; 0.1692231 0.0713563 0.0662230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 840 836 839 840 840 MxSgAt= 71 MxSgA2= 71. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 859 RedAO= T EigKep= 1.26D-06 NBF= 859 NBsUse= 853 1.00D-06 EigRej= 9.20D-07 NBFU= 853 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 840 840 840 840 840 MxSgAt= 71 MxSgA2= 71. 1 -0.0000 1 3.000-?Sym 1.4349 864.07 0.0000 2.000 2 1.000-?Sym 1.5078 822.26 0.0001 0.000 -1479.11655838 3 3.000-?Sym 2.8610 433.36 0.0000 2.000 4 3.000-?Sym 3.0305 409.12 0.0000 2.000 5 1.000-?Sym 3.0606 405.09 0.0013 0.000 6 3.000-?Sym 3.1709 391.00 0.0000 2.000 7 1.000-?Sym 3.6341 341.17 0.0034 0.000 8 3.000-?Sym 3.6714 337.71 0.0000 2.000 9 3.000-?Sym 3.7043 334.70 0.0000 2.000 10 3.000-?Sym 3.8263 324.03 0.0000 2.000 11 3.000-?Sym 3.8450 322.46 0.0000 2.000 12 1.000-?Sym 3.8535 321.75 0.0004 0.000 13 1.000-?Sym 3.9317 315.34 0.0045 0.000 14 3.000-?Sym 3.9448 314.29 0.0000 2.000 15 3.000-?Sym 3.9690 312.39 0.0000 2.000 16 3.000-?Sym 4.0368 307.13 0.0000 2.000 17 3.000-?Sym 4.0716 304.51 0.0000 2.000 18 1.000-?Sym 4.0877 303.31 0.0008 0.000 19 1.000-?Sym 4.3224 286.84 0.0310 0.000 20 3.000-?Sym 4.3351 286.00 0.0000 2.000 21 3.000-?Sym 4.3411 285.61 0.0000 2.000 22 3.000-?Sym 4.4076 281.30 0.0000 2.000 23 1.000-?Sym 4.4293 279.92 0.3321 0.000 24 1.000-?Sym 4.4375 279.40 0.0320 0.000 25 3.000-?Sym 4.4583 278.10 0.0000 2.000 26 3.000-?Sym 4.5920 270.00 0.0000 2.000 27 3.000-?Sym 4.7292 262.17 0.0000 2.000 28 3.000-?Sym 4.7512 260.95 0.0000 2.000 29 3.000-?Sym 4.7645 260.22 0.0000 2.000 30 3.000-?Sym 4.7909 258.79 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 11408506880 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=1.53D-03 Max=6.63D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.78D-04 Max=4.35D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.09D-04 Max=2.22D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.40D-04 Max=9.51D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.54D-05 Max=6.34D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.02D-05 Max=4.52D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.56D-05 Max=3.53D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.54D-05 Max=2.21D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.45D-06 Max=1.07D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.50D-06 Max=5.19D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.66D-06 Max=1.78D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.26D-06 Max=1.16D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.19D-07 Max=2.81D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.47D-07 Max=1.60D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.55D-08 Max=3.91D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.56D-08 Max=3.90D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.85D-08 Max=1.08D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.23D-09 Max=4.87D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.22D-09 Max=3.92D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.74D-09 Max=1.07D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=8.13D-10 Max=5.63D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.69D-10 Max=2.26D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=2.10D-10 Max=1.61D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=1.20D-10 Max=7.55D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=5.72D-11 Max=2.91D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.55D-11 Max=1.06D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.75D-11 Max=4.55D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. 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 C C C C C C C C H H H H N H C O C H H C H H C H C H H C H N H C C C C C C H H H H H C H C H C C C C H C H C H H H C C C H H C H H H H H H N H 13 13 13 13 13 13 13 13 1 1 1 1 14 1 13 17 13 1 1 13 1 1 13 1 13 1 1 13 1 14 1 13 13 13 13 13 13 1 1 1 1 1 13 1 13 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 14 1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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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0.0 67 H 1 0.3844 0.7699 0.5093 -0.0512 -0.5331 0.8445 0.9217 -0.3508 -0.1655 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 68 H 1 0.5919 0.5861 0.5533 -0.0421 0.708 -0.7049 0.8049 -0.394 -0.4438 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 69 H 1 0.6218 -0.2769 0.7326 0.0578 0.9491 0.3096 0.781 0.1501 -0.6062 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 70 N 14 -1.67138510e+01 -1.18509517e+01 2.16597038e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 6 6 6 6 6 6 6 6 1 1 1 1 7 1 6 8 6 1 1 6 1 1 6 1 6 1 1 6 1 7 1 6 6 6 6 6 6 1 1 1 1 1 6 1 6 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 1 1 6 1 1 1 1 1 1 7 1 0.000046532 0.000183248 0.000114040 0.000056201 0.000039932 -0.000253886 0.000006895 0.000017109 -0.000052176 0.000083087 -0.000010929 0.000017947 -0.000127528 0.000126832 -0.000025433 0.000169923 -0.000015215 -0.000017462 -0.000497579 -0.000456728 -0.000122492 -0.000225988 -0.000332347 0.001102352 -0.000009968 -0.000015239 0.000037570 0.000017620 -0.000003784 -0.000036196 -0.000013783 -0.000002123 0.000010465 -0.000036710 -0.000019882 0.000011147 0.002198484 -0.000418045 0.000611653 0.000028320 -0.000052776 0.000012678 0.009285614 0.005115579 0.001646257 -0.011634980 -0.005422053 -0.002296507 0.000457405 0.000490870 0.000286215 0.000138237 0.000089715 -0.000139173 0.000000320 -0.000044302 0.000108596 -0.000116323 0.000549106 -0.000119591 0.000054320 -0.000029564 -0.000019893 -0.000068272 -0.000003483 -0.000104186 -0.000136013 0.000204607 0.000333005 -0.000003405 0.000090908 -0.000139091 0.000098320 -0.000451946 -0.000318408 -0.000047186 -0.000020666 0.000051364 -0.000503715 -0.000033212 0.000174281 0.000055050 0.000921467 -0.000916455 0.000001340 -0.000208080 0.000075413 0.000050066 0.000200087 -0.000231370 -0.000165868 -0.000139395 0.000122960 0.000421420 -0.000031368 -0.000106939 -0.000134577 0.000002211 0.000089556 0.000163278 0.000061516 -0.000113807 0.000114357 -0.000045467 0.000182394 -0.000125067 -0.000038653 -0.000143922 0.000394646 0.000072024 -0.000030875 0.000003026 -0.000015691 0.000043695 0.000014312 0.000014222 0.000049362 -0.000008280 0.000005567 0.000021324 0.000008370 -0.000004230 -0.000012570 0.000077520 0.000002214 -0.000022039 -0.000079036 0.000050887 0.000017218 0.000263968 -0.000051509 0.000068788 -0.000103674 -0.000294927 -0.000259935 -0.000500801 -0.000053720 -0.000026397 0.000263384 -0.000045928 0.000025279 0.000299410 0.000192519 -0.000126956 -0.000352929 -0.000218977 0.000294467 0.000023336 -0.000011977 0.000011590 -0.000079104 0.000076705 0.000104767 0.000023120 -0.000011664 0.000041471 -0.000016467 -0.000010592 0.000033695 -0.000000902 0.000026987 -0.000029199 0.000011476 0.000005207 -0.000007110 -0.000017796 -0.000010888 0.000017002 0.000002465 0.000002467 -0.000002596 0.000034810 -0.000019008 0.000035551 0.000110734 0.000012646 0.000056089 -0.000041795 -0.000012285 0.000007628 0.000006498 0.000001537 -0.000013132 -0.000003645 -0.000025656 -0.000002752 -0.000011292 0.000008577 0.000050989 -0.000043741 -0.000114391 -0.000047984 -0.000004943 0.000018472 -0.000061149 0.000029749 0.000007745 -0.000003388 -0.000006599 -0.000025719 -0.000002824 0.000018148 0.000027878 0.000002922 0.000006327 -0.000034692 0.000017727 0.000077331 0.000156260 -0.000019348 0.000002542 -0.000017989 -0.000062212 0.011634980 0.001182498 (Enter /opt/share/sw/Gaussian/g16/l716.exe) 0.0000 1 3.000-?Sym 1.3841 895.79 0.0000 2.000 2 1.000-?Sym 1.4583 850.19 0.0005 0.000 -1479.11484112 3 3.000-?Sym 2.8550 434.27 0.0000 2.000 4 3.000-?Sym 3.0169 410.97 0.0000 2.000 5 1.000-?Sym 3.0434 407.38 0.0006 0.000 6 3.000-?Sym 3.1512 393.45 0.0000 2.000 7 1.000-?Sym 3.6367 340.92 0.0023 0.000 8 3.000-?Sym 3.6370 340.90 0.0000 2.000 9 3.000-?Sym 3.6758 337.30 0.0000 2.000 10 1.000-?Sym 3.7268 332.68 0.0007 0.000 11 3.000-?Sym 3.7386 331.63 0.0000 2.000 12 3.000-?Sym 3.8335 323.42 0.0000 2.000 13 3.000-?Sym 3.9004 317.87 0.0000 2.000 14 1.000-?Sym 3.9388 314.78 0.0039 0.000 15 3.000-?Sym 3.9663 312.59 0.0000 2.000 16 3.000-?Sym 4.0314 307.55 0.0000 2.000 17 3.000-?Sym 4.0606 305.34 0.0000 2.000 18 1.000-?Sym 4.0699 304.64 0.0002 0.000 19 1.000-?Sym 4.3003 288.31 0.0243 0.000 20 3.000-?Sym 4.3189 287.07 0.0000 2.000 21 3.000-?Sym 4.3553 284.68 0.0000 2.000 22 3.000-?Sym 4.3790 283.13 0.0000 2.000 23 1.000-?Sym 4.3980 281.91 0.0331 0.000 24 1.000-?Sym 4.4141 280.88 0.3319 0.000 25 3.000-?Sym 4.4971 275.70 0.0000 2.000 26 3.000-?Sym 4.5775 270.85 0.0000 2.000 27 3.000-?Sym 4.7043 263.55 0.0000 2.000 28 3.000-?Sym 4.7310 262.06 0.0000 2.000 29 3.000-?Sym 4.7388 261.64 0.0000 2.000 30 3.000-?Sym 4.7802 259.37 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 11408506880 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=1.53D-03 Max=6.72D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.85D-04 Max=4.31D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.17D-04 Max=2.52D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.49D-04 Max=1.46D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.03D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.00D-05 Max=8.01D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.15D-05 Max=3.91D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.78D-05 Max=1.45D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-05 Max=5.95D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.75D-06 Max=5.56D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.73D-06 Max=1.97D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.29D-06 Max=1.12D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.27D-07 Max=3.04D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.53D-07 Max=1.59D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.89D-08 Max=4.43D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.70D-08 Max=3.88D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.90D-08 Max=1.01D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.16D-09 Max=4.51D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.23D-09 Max=3.73D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.76D-09 Max=9.75D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=7.96D-10 Max=6.36D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.29D-10 Max=2.25D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.51D-10 Max=8.69D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=7.89D-11 Max=8.04D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=4.54D-11 Max=5.66D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.65D-11 Max=1.78D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.88D-11 Max=5.33D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 1.3420 923.91 0.0000 2.000 2 1.000-?Sym 1.4217 872.06 0.0011 0.000 -1479.11623880 3 3.000-?Sym 2.8690 432.14 0.0000 2.000 4 3.000-?Sym 3.0044 412.67 0.0000 2.000 5 1.000-?Sym 3.0318 408.94 0.0020 0.000 6 3.000-?Sym 3.1365 395.29 0.0000 2.000 7 1.000-?Sym 3.6686 337.96 0.0014 0.000 8 3.000-?Sym 3.6932 335.71 0.0000 2.000 9 3.000-?Sym 3.7022 334.89 0.0000 2.000 10 3.000-?Sym 3.7327 332.16 0.0000 2.000 11 1.000-?Sym 3.7551 330.17 0.0021 0.000 12 3.000-?Sym 3.8496 322.07 0.0000 2.000 13 3.000-?Sym 3.8949 318.32 0.0000 2.000 14 1.000-?Sym 3.9376 314.87 0.0024 0.000 15 3.000-?Sym 3.9620 312.94 0.0000 2.000 16 3.000-?Sym 4.0257 307.98 0.0000 2.000 17 3.000-?Sym 4.0804 303.85 0.0000 2.000 18 1.000-?Sym 4.0811 303.80 0.0016 0.000 19 1.000-?Sym 4.3377 285.83 0.0302 0.000 20 3.000-?Sym 4.3673 283.90 0.0000 2.000 21 3.000-?Sym 4.3805 283.04 0.0000 2.000 22 3.000-?Sym 4.3979 281.92 0.0000 2.000 23 1.000-?Sym 4.4142 280.88 0.3460 0.000 24 1.000-?Sym 4.4269 280.07 0.0215 0.000 25 3.000-?Sym 4.5144 274.64 0.0000 2.000 26 3.000-?Sym 4.5596 271.92 0.0000 2.000 27 3.000-?Sym 4.7211 262.62 0.0000 2.000 28 3.000-?Sym 4.7501 261.02 0.0000 2.000 29 3.000-?Sym 4.7651 260.19 0.0000 2.000 30 3.000-?Sym 4.7891 258.89 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 11408506880 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=1.53D-03 Max=6.64D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.02D-04 Max=4.55D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.58D-04 Max=4.81D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.87D-04 Max=2.92D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.30D-04 Max=1.64D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.50D-05 Max=7.02D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.39D-05 Max=2.25D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.82D-05 Max=8.10D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.00D-05 Max=6.05D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.71D-06 Max=5.67D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.75D-06 Max=1.97D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.29D-06 Max=1.12D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.28D-07 Max=3.04D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.51D-07 Max=1.53D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.01D-07 Max=4.69D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.78D-08 Max=3.99D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.93D-08 Max=9.94D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.10D-09 Max=4.16D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.23D-09 Max=3.58D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.79D-09 Max=1.15D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=8.11D-10 Max=5.86D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.32D-10 Max=2.18D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.45D-10 Max=8.96D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=7.10D-11 Max=4.30D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.89D-11 Max=2.91D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.42D-11 Max=1.40D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.79D-11 Max=5.72D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 1.3927 890.26 0.0000 2.000 2 1.000-?Sym 1.4677 844.77 0.0004 0.000 -1479.11689488 3 3.000-?Sym 2.8622 433.17 0.0000 2.000 4 3.000-?Sym 3.0203 410.50 0.0000 2.000 5 1.000-?Sym 3.0479 406.78 0.0016 0.000 6 3.000-?Sym 3.1540 393.11 0.0000 2.000 7 1.000-?Sym 3.6507 339.62 0.0023 0.000 8 3.000-?Sym 3.6886 336.13 0.0000 2.000 9 3.000-?Sym 3.7031 334.81 0.0000 2.000 10 3.000-?Sym 3.7739 328.53 0.0000 2.000 11 1.000-?Sym 3.7997 326.30 0.0011 0.000 12 3.000-?Sym 3.8422 322.69 0.0000 2.000 13 3.000-?Sym 3.9226 316.07 0.0000 2.000 14 1.000-?Sym 3.9340 315.16 0.0033 0.000 15 3.000-?Sym 3.9658 312.63 0.0000 2.000 16 3.000-?Sym 4.0320 307.50 0.0000 2.000 17 3.000-?Sym 4.0775 304.07 0.0000 2.000 18 1.000-?Sym 4.0864 303.41 0.0010 0.000 19 1.000-?Sym 4.3310 286.27 0.0301 0.000 20 3.000-?Sym 4.3540 284.76 0.0000 2.000 21 3.000-?Sym 4.3583 284.48 0.0000 2.000 22 3.000-?Sym 4.3983 281.89 0.0000 2.000 23 1.000-?Sym 4.4205 280.48 0.3292 0.000 24 1.000-?Sym 4.4306 279.84 0.0340 0.000 25 3.000-?Sym 4.4870 276.32 0.0000 2.000 26 3.000-?Sym 4.5753 270.99 0.0000 2.000 27 3.000-?Sym 4.7244 262.43 0.0000 2.000 28 3.000-?Sym 4.7498 261.03 0.0000 2.000 29 3.000-?Sym 4.7615 260.39 0.0000 2.000 30 3.000-?Sym 4.7881 258.94 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 11408506880 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=1.52D-03 Max=6.66D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.83D-04 Max=4.43D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.23D-04 Max=2.73D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.57D-04 Max=1.94D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.13D-04 Max=1.53D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.75D-05 Max=8.82D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.39D-05 Max=3.20D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.85D-05 Max=1.10D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.02D-05 Max=6.12D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.72D-06 Max=5.83D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.71D-06 Max=1.93D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.27D-06 Max=1.14D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.19D-07 Max=2.94D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.47D-07 Max=1.55D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.70D-08 Max=4.26D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.61D-08 Max=3.93D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.86D-08 Max=1.01D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.02D-09 Max=4.51D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.17D-09 Max=3.71D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.75D-09 Max=1.11D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=8.14D-10 Max=5.72D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.60D-10 Max=2.10D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.99D-10 Max=1.53D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=1.17D-10 Max=7.59D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=5.77D-11 Max=2.91D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.67D-11 Max=1.27D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.93D-11 Max=5.40D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 1.3781 899.67 0.0000 2.000 2 1.000-?Sym 1.4554 851.92 0.0002 0.000 -1479.11713123 3 3.000-?Sym 2.8650 432.75 0.0000 2.000 4 3.000-?Sym 3.0012 413.12 0.0000 2.000 5 1.000-?Sym 3.0283 409.42 0.0017 0.000 6 3.000-?Sym 3.0896 401.30 0.0000 2.000 7 1.000-?Sym 3.6390 340.71 0.0015 0.000 8 3.000-?Sym 3.6995 335.14 0.0000 2.000 9 3.000-?Sym 3.7132 333.90 0.0000 2.000 10 3.000-?Sym 3.7682 329.03 0.0000 2.000 11 1.000-?Sym 3.7931 326.86 0.0015 0.000 12 3.000-?Sym 3.8240 324.23 0.0000 2.000 13 1.000-?Sym 3.9128 316.87 0.0022 0.000 14 3.000-?Sym 3.9251 315.88 0.0000 2.000 15 3.000-?Sym 3.9654 312.67 0.0000 2.000 16 3.000-?Sym 4.0321 307.49 0.0000 2.000 17 1.000-?Sym 4.0505 306.09 0.0015 0.000 18 3.000-?Sym 4.0606 305.33 0.0000 2.000 19 1.000-?Sym 4.3268 286.55 0.0260 0.000 20 3.000-?Sym 4.3511 284.95 0.0000 2.000 21 3.000-?Sym 4.3685 283.81 0.0000 2.000 22 3.000-?Sym 4.3966 282.00 0.0000 2.000 23 1.000-?Sym 4.4140 280.89 0.0005 0.000 24 1.000-?Sym 4.4526 278.45 0.3780 0.000 25 3.000-?Sym 4.5401 273.08 0.0000 2.000 26 3.000-?Sym 4.5890 270.18 0.0000 2.000 27 3.000-?Sym 4.7191 262.73 0.0000 2.000 28 3.000-?Sym 4.7435 261.38 0.0000 2.000 29 3.000-?Sym 4.7616 260.39 0.0000 2.000 30 3.000-?Sym 4.7882 258.93 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 11408506880 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=1.53D-03 Max=6.79D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.80D-04 Max=4.44D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.15D-04 Max=2.38D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=1.27D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.00D-04 Max=1.16D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.82D-05 Max=8.03D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.95D-05 Max=3.71D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.69D-05 Max=1.48D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.52D-06 Max=5.54D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.53D-06 Max=5.57D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.67D-06 Max=1.91D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.27D-06 Max=1.18D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.16D-07 Max=2.93D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.48D-07 Max=1.51D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.67D-08 Max=4.54D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.59D-08 Max=3.79D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.87D-08 Max=9.91D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.96D-09 Max=5.12D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.19D-09 Max=3.50D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.73D-09 Max=1.25D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=7.92D-10 Max=5.47D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.36D-10 Max=2.02D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.68D-10 Max=1.11D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=1.01D-10 Max=7.47D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=5.46D-11 Max=2.74D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.66D-11 Max=1.39D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.86D-11 Max=5.78D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 1.2949 957.47 0.0000 2.000 2 1.000-?Sym 1.3757 901.25 0.0001 0.000 -1479.11699725 3 3.000-?Sym 2.8527 434.62 0.0000 2.000 4 3.000-?Sym 2.9314 422.95 0.0000 2.000 5 1.000-?Sym 2.9592 418.97 0.0014 0.000 6 3.000-?Sym 2.9982 413.53 0.0000 2.000 7 1.000-?Sym 3.5951 344.87 0.0018 0.000 8 3.000-?Sym 3.6735 337.51 0.0000 2.000 9 3.000-?Sym 3.6984 335.24 0.0000 2.000 10 1.000-?Sym 3.7252 332.83 0.0024 0.000 11 3.000-?Sym 3.7312 332.29 0.0000 2.000 12 3.000-?Sym 3.7841 327.65 0.0000 2.000 13 1.000-?Sym 3.8722 320.19 0.0029 0.000 14 3.000-?Sym 3.8963 318.21 0.0000 2.000 15 3.000-?Sym 3.9285 315.60 0.0000 2.000 16 1.000-?Sym 3.9991 310.03 0.0017 0.000 17 3.000-?Sym 4.0148 308.82 0.0000 2.000 18 3.000-?Sym 4.0460 306.43 0.0000 2.000 19 1.000-?Sym 4.3016 288.23 0.0209 0.000 20 3.000-?Sym 4.3205 286.97 0.0000 2.000 21 3.000-?Sym 4.3734 283.50 0.0000 2.000 22 3.000-?Sym 4.3746 283.42 0.0000 2.000 23 1.000-?Sym 4.3752 283.38 0.0006 0.000 24 1.000-?Sym 4.4450 278.93 0.3708 0.000 25 3.000-?Sym 4.5647 271.62 0.0000 2.000 26 3.000-?Sym 4.5981 269.64 0.0000 2.000 27 3.000-?Sym 4.7220 262.57 0.0000 2.000 28 3.000-?Sym 4.7391 261.62 0.0000 2.000 29 3.000-?Sym 4.7666 260.11 0.0000 2.000 30 3.000-?Sym 4.7956 258.54 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 11408506880 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=1.53D-03 Max=6.76D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.85D-04 Max=4.45D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.13D-04 Max=2.28D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.40D-04 Max=9.74D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.98D-05 Max=6.83D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.40D-05 Max=3.02D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.87D-05 Max=1.17D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.05D-05 Max=1.02D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.36D-06 Max=8.35D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.11D-06 Max=6.42D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.41D-06 Max=3.01D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.26D-06 Max=1.10D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.29D-07 Max=2.98D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.55D-07 Max=1.46D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.01D-07 Max=5.05D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.83D-08 Max=3.84D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.98D-08 Max=1.19D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.06D-09 Max=5.92D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.30D-09 Max=3.22D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.79D-09 Max=1.50D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=8.30D-10 Max=6.06D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.32D-10 Max=2.62D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.45D-10 Max=9.93D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=6.84D-11 Max=4.09D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.51D-11 Max=2.12D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.09D-11 Max=1.18D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.78D-11 Max=6.34D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 1.2962 956.51 0.0000 2.000 2 1.000-?Sym 1.3777 899.92 0.0002 0.000 -1479.11728049 3 3.000-?Sym 2.8380 436.87 0.0000 2.000 4 3.000-?Sym 2.9328 422.76 0.0000 2.000 5 1.000-?Sym 2.9592 418.97 0.0013 0.000 6 3.000-?Sym 3.0166 411.01 0.0000 2.000 7 1.000-?Sym 3.5900 345.36 0.0019 0.000 8 3.000-?Sym 3.6556 339.17 0.0000 2.000 9 3.000-?Sym 3.6858 336.38 0.0000 2.000 10 1.000-?Sym 3.6962 335.43 0.0021 0.000 11 3.000-?Sym 3.7258 332.77 0.0000 2.000 12 3.000-?Sym 3.7809 327.92 0.0000 2.000 13 1.000-?Sym 3.8799 319.56 0.0032 0.000 14 3.000-?Sym 3.8878 318.90 0.0000 2.000 15 3.000-?Sym 3.9125 316.89 0.0000 2.000 16 3.000-?Sym 4.0076 309.37 0.0000 2.000 17 1.000-?Sym 4.0110 309.11 0.0012 0.000 18 3.000-?Sym 4.0413 306.79 0.0000 2.000 19 1.000-?Sym 4.3014 288.24 0.0226 0.000 20 3.000-?Sym 4.3281 286.46 0.0000 2.000 21 3.000-?Sym 4.3540 284.76 0.0000 2.000 22 3.000-?Sym 4.3557 284.65 0.0000 2.000 23 1.000-?Sym 4.3747 283.41 0.0005 0.000 24 1.000-?Sym 4.4095 281.17 0.3450 0.000 25 3.000-?Sym 4.5361 273.33 0.0000 2.000 26 3.000-?Sym 4.5808 270.66 0.0000 2.000 27 3.000-?Sym 4.7172 262.83 0.0000 2.000 28 3.000-?Sym 4.7344 261.88 0.0000 2.000 29 3.000-?Sym 4.7570 260.64 0.0000 2.000 30 3.000-?Sym 4.7880 258.95 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 11408506880 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=1.53D-03 Max=6.60D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.91D-04 Max=4.46D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.22D-04 Max=2.54D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.52D-04 Max=1.46D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.05D-04 Max=1.32D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.15D-05 Max=8.64D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.09D-05 Max=3.62D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.77D-05 Max=1.38D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.95D-06 Max=5.87D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.77D-06 Max=5.63D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.80D-06 Max=2.03D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.34D-06 Max=1.22D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.48D-07 Max=3.14D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.61D-07 Max=1.61D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.04D-07 Max=5.04D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.95D-08 Max=4.08D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.02D-08 Max=9.87D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.41D-09 Max=5.20D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.45D-09 Max=3.49D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.85D-09 Max=1.36D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=8.52D-10 Max=6.09D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.50D-10 Max=2.52D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.64D-10 Max=9.72D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=8.79D-11 Max=6.09D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=5.10D-11 Max=3.63D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.72D-11 Max=1.48D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.73D-11 Max=6.78D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 1.2892 961.69 0.0000 2.000 2 1.000-?Sym 1.3851 895.13 0.0015 0.000 -1479.11746800 3 3.000-?Sym 2.8433 436.05 0.0000 2.000 4 3.000-?Sym 2.9104 426.01 0.0000 2.000 5 1.000-?Sym 2.9480 420.58 0.0020 0.000 6 3.000-?Sym 2.9759 416.62 0.0000 2.000 7 1.000-?Sym 3.6139 343.08 0.0012 0.000 8 3.000-?Sym 3.6768 337.21 0.0000 2.000 9 3.000-?Sym 3.6983 335.25 0.0000 2.000 10 1.000-?Sym 3.7248 332.87 0.0046 0.000 11 3.000-?Sym 3.7364 331.83 0.0000 2.000 12 3.000-?Sym 3.7855 327.52 0.0000 2.000 13 1.000-?Sym 3.8912 318.63 0.0028 0.000 14 3.000-?Sym 3.9025 317.71 0.0000 2.000 15 3.000-?Sym 3.9339 315.17 0.0000 2.000 16 1.000-?Sym 3.9853 311.10 0.0026 0.000 17 3.000-?Sym 3.9980 310.11 0.0000 2.000 18 3.000-?Sym 4.0471 306.36 0.0000 2.000 19 1.000-?Sym 4.2950 288.67 0.0222 0.000 20 3.000-?Sym 4.3043 288.05 0.0000 2.000 21 3.000-?Sym 4.3534 284.80 0.0000 2.000 22 1.000-?Sym 4.3612 284.29 0.0005 0.000 23 3.000-?Sym 4.3853 282.73 0.0000 2.000 24 1.000-?Sym 4.4305 279.84 0.3551 0.000 25 3.000-?Sym 4.5467 272.69 0.0000 2.000 26 3.000-?Sym 4.5907 270.08 0.0000 2.000 27 3.000-?Sym 4.7159 262.90 0.0000 2.000 28 3.000-?Sym 4.7325 261.99 0.0000 2.000 29 3.000-?Sym 4.7636 260.28 0.0000 2.000 30 3.000-?Sym 4.7969 258.47 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 11408506880 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=1.54D-03 Max=6.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.11D-04 Max=4.54D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.73D-04 Max=5.49D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.97D-04 Max=3.07D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.34D-04 Max=1.60D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.61D-05 Max=6.42D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.32D-05 Max=2.30D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.78D-05 Max=7.75D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.68D-06 Max=6.22D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.67D-06 Max=5.48D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.79D-06 Max=2.04D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.35D-06 Max=1.29D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.51D-07 Max=3.11D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.63D-07 Max=1.60D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.04D-07 Max=5.27D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.95D-08 Max=4.07D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.02D-08 Max=9.48D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.24D-09 Max=3.71D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.42D-09 Max=3.50D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.79D-09 Max=1.11D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=8.32D-10 Max=6.23D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.32D-10 Max=2.43D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.47D-10 Max=1.09D-08 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=7.10D-11 Max=4.86D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.68D-11 Max=2.47D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.27D-11 Max=1.37D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.71D-11 Max=5.89D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 1.3042 950.64 0.0000 2.000 2 1.000-?Sym 1.3929 890.09 0.0002 0.000 -1479.11787384 3 3.000-?Sym 2.8393 436.66 0.0000 2.000 4 3.000-?Sym 2.9212 424.43 0.0000 2.000 5 1.000-?Sym 2.9503 420.25 0.0011 0.000 6 3.000-?Sym 2.9872 415.05 0.0000 2.000 7 1.000-?Sym 3.6400 340.62 0.0010 0.000 8 3.000-?Sym 3.6849 336.47 0.0000 2.000 9 3.000-?Sym 3.7032 334.80 0.0000 2.000 10 1.000-?Sym 3.7323 332.20 0.0033 0.000 11 3.000-?Sym 3.7384 331.65 0.0000 2.000 12 3.000-?Sym 3.8036 325.96 0.0000 2.000 13 1.000-?Sym 3.9164 316.58 0.0031 0.000 14 3.000-?Sym 3.9184 316.42 0.0000 2.000 15 3.000-?Sym 3.9298 315.50 0.0000 2.000 16 3.000-?Sym 3.9931 310.50 0.0000 2.000 17 1.000-?Sym 3.9933 310.48 0.0017 0.000 18 3.000-?Sym 4.0381 307.03 0.0000 2.000 19 1.000-?Sym 4.3079 287.81 0.0224 0.000 20 3.000-?Sym 4.3185 287.10 0.0000 2.000 21 3.000-?Sym 4.3361 285.93 0.0000 2.000 22 1.000-?Sym 4.3729 283.53 0.0002 0.000 23 3.000-?Sym 4.3940 282.17 0.0000 2.000 24 1.000-?Sym 4.4125 280.98 0.3450 0.000 25 3.000-?Sym 4.4976 275.67 0.0000 2.000 26 3.000-?Sym 4.5910 270.06 0.0000 2.000 27 3.000-?Sym 4.7201 262.67 0.0000 2.000 28 3.000-?Sym 4.7372 261.72 0.0000 2.000 29 3.000-?Sym 4.7662 260.13 0.0000 2.000 30 3.000-?Sym 4.7958 258.53 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 11408506880 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=1.54D-03 Max=6.60D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.91D-04 Max=4.38D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.23D-04 Max=2.58D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.52D-04 Max=1.35D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.05D-04 Max=1.25D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.07D-05 Max=8.49D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.12D-05 Max=3.88D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.82D-05 Max=1.54D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.03D-05 Max=6.33D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.99D-06 Max=5.86D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.88D-06 Max=2.08D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.38D-06 Max=1.30D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.68D-07 Max=3.40D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.71D-07 Max=1.70D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.06D-07 Max=5.21D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.06D-08 Max=4.15D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.07D-08 Max=9.41D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.54D-09 Max=4.62D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.54D-09 Max=3.53D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.86D-09 Max=1.24D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=8.50D-10 Max=6.43D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.55D-10 Max=2.46D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.69D-10 Max=9.88D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=9.54D-11 Max=7.20D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=5.51D-11 Max=3.71D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.77D-11 Max=1.70D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.78D-11 Max=7.51D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 1.3321 930.73 0.0000 2.000 2 1.000-?Sym 1.4169 875.01 0.0003 0.000 -1479.11821234 3 3.000-?Sym 2.8462 435.61 0.0000 2.000 4 3.000-?Sym 2.9589 419.02 0.0000 2.000 5 1.000-?Sym 2.9866 415.13 0.0012 0.000 6 3.000-?Sym 3.0250 409.86 0.0000 2.000 7 1.000-?Sym 3.6440 340.24 0.0010 0.000 8 3.000-?Sym 3.6985 335.23 0.0000 2.000 9 3.000-?Sym 3.7044 334.70 0.0000 2.000 10 3.000-?Sym 3.7412 331.40 0.0000 2.000 11 1.000-?Sym 3.7460 330.98 0.0028 0.000 12 3.000-?Sym 3.8126 325.19 0.0000 2.000 13 1.000-?Sym 3.9221 316.12 0.0028 0.000 14 3.000-?Sym 3.9226 316.08 0.0000 2.000 15 3.000-?Sym 3.9440 314.36 0.0000 2.000 16 3.000-?Sym 4.0148 308.82 0.0000 2.000 17 1.000-?Sym 4.0233 308.17 0.0015 0.000 18 3.000-?Sym 4.0489 306.22 0.0000 2.000 19 1.000-?Sym 4.3372 285.86 0.0228 0.000 20 3.000-?Sym 4.3459 285.29 0.0000 2.000 21 3.000-?Sym 4.3559 284.64 0.0000 2.000 22 1.000-?Sym 4.4058 281.41 0.0063 0.000 23 3.000-?Sym 4.4083 281.25 0.0000 2.000 24 1.000-?Sym 4.4165 280.73 0.3449 0.000 25 3.000-?Sym 4.4976 275.67 0.0000 2.000 26 3.000-?Sym 4.5851 270.41 0.0000 2.000 27 3.000-?Sym 4.7216 262.59 0.0000 2.000 28 3.000-?Sym 4.7407 261.53 0.0000 2.000 29 3.000-?Sym 4.7633 260.29 0.0000 2.000 30 3.000-?Sym 4.7924 258.71 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 11408506880 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=1.54D-03 Max=6.60D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.93D-04 Max=4.38D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.31D-04 Max=2.85D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.61D-04 Max=1.98D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.14D-04 Max=1.58D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.76D-05 Max=8.86D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.28D-05 Max=3.04D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.82D-05 Max=1.06D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.02D-05 Max=6.24D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.89D-06 Max=5.80D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.84D-06 Max=2.05D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.35D-06 Max=1.27D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.57D-07 Max=3.27D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.66D-07 Max=1.67D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.05D-07 Max=5.07D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.98D-08 Max=4.11D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.03D-08 Max=9.88D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.47D-09 Max=4.20D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.49D-09 Max=3.61D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.84D-09 Max=1.10D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=8.31D-10 Max=6.15D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.45D-10 Max=2.15D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.62D-10 Max=8.42D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=9.10D-11 Max=6.84D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=5.29D-11 Max=3.55D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.71D-11 Max=1.43D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.66D-11 Max=6.57D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 1.3566 913.95 0.0000 2.000 2 1.000-?Sym 1.4412 860.30 0.0001 0.000 -1479.11815936 3 3.000-?Sym 2.8407 436.46 0.0000 2.000 4 3.000-?Sym 2.9838 415.52 0.0000 2.000 5 1.000-?Sym 3.0118 411.66 0.0007 0.000 6 3.000-?Sym 3.0264 409.67 0.0000 2.000 7 1.000-?Sym 3.6742 337.45 0.0009 0.000 8 3.000-?Sym 3.7093 334.26 0.0000 2.000 9 3.000-?Sym 3.7181 333.46 0.0000 2.000 10 3.000-?Sym 3.7526 330.39 0.0000 2.000 11 1.000-?Sym 3.7710 328.79 0.0028 0.000 12 3.000-?Sym 3.8398 322.90 0.0000 2.000 13 3.000-?Sym 3.9363 314.98 0.0000 2.000 14 1.000-?Sym 3.9526 313.67 0.0024 0.000 15 3.000-?Sym 3.9617 312.96 0.0000 2.000 16 3.000-?Sym 4.0168 308.67 0.0000 2.000 17 1.000-?Sym 4.0380 307.04 0.0013 0.000 18 3.000-?Sym 4.0638 305.09 0.0000 2.000 19 3.000-?Sym 4.3405 285.64 0.0000 2.000 20 1.000-?Sym 4.3788 283.15 0.0203 0.000 21 3.000-?Sym 4.3885 282.52 0.0000 2.000 22 1.000-?Sym 4.4095 281.17 0.3460 0.000 23 1.000-?Sym 4.4407 279.20 0.0031 0.000 24 3.000-?Sym 4.4538 278.38 0.0000 2.000 25 3.000-?Sym 4.4725 277.21 0.0000 2.000 26 3.000-?Sym 4.5871 270.29 0.0000 2.000 27 3.000-?Sym 4.7203 262.66 0.0000 2.000 28 3.000-?Sym 4.7407 261.53 0.0000 2.000 29 3.000-?Sym 4.7638 260.27 0.0000 2.000 30 3.000-?Sym 4.7946 258.59 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 11408506880 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=1.53D-03 Max=6.60D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.89D-04 Max=4.30D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.17D-04 Max=2.61D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.44D-04 Max=1.12D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.38D-05 Max=6.95D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.71D-05 Max=3.24D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.21D-05 Max=2.61D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.37D-05 Max=2.02D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.73D-06 Max=1.15D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.46D-06 Max=5.88D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.79D-06 Max=1.88D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.35D-06 Max=1.27D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.64D-07 Max=3.37D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.69D-07 Max=1.70D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.06D-07 Max=5.03D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.05D-08 Max=4.12D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.06D-08 Max=1.00D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.64D-09 Max=3.92D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.57D-09 Max=3.69D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.85D-09 Max=9.15D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=8.23D-10 Max=6.36D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.35D-10 Max=2.05D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.47D-10 Max=6.71D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=6.95D-11 Max=4.07D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.48D-11 Max=2.74D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.14D-11 Max=1.71D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.80D-11 Max=8.48D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 1.3718 903.80 0.0000 2.000 2 1.000-?Sym 1.4563 851.36 0.0001 0.000 -1479.11833185 3 3.000-?Sym 2.8412 436.37 0.0000 2.000 4 3.000-?Sym 2.9983 413.52 0.0000 2.000 5 1.000-?Sym 3.0261 409.72 0.0009 0.000 6 3.000-?Sym 3.0513 406.33 0.0000 2.000 7 1.000-?Sym 3.6878 336.20 0.0008 0.000 8 3.000-?Sym 3.7102 334.17 0.0000 2.000 9 3.000-?Sym 3.7257 332.78 0.0000 2.000 10 3.000-?Sym 3.7606 329.70 0.0000 2.000 11 1.000-?Sym 3.7897 327.16 0.0028 0.000 12 3.000-?Sym 3.8549 321.63 0.0000 2.000 13 3.000-?Sym 3.9436 314.39 0.0000 2.000 14 1.000-?Sym 3.9641 312.77 0.0028 0.000 15 3.000-?Sym 3.9711 312.21 0.0000 2.000 16 3.000-?Sym 4.0227 308.21 0.0000 2.000 17 1.000-?Sym 4.0528 305.92 0.0013 0.000 18 3.000-?Sym 4.0704 304.60 0.0000 2.000 19 3.000-?Sym 4.3436 285.44 0.0000 2.000 20 1.000-?Sym 4.3846 282.77 0.0204 0.000 21 3.000-?Sym 4.3989 281.85 0.0000 2.000 22 1.000-?Sym 4.4128 280.97 0.3465 0.000 23 1.000-?Sym 4.4515 278.52 0.0036 0.000 24 3.000-?Sym 4.4576 278.14 0.0000 2.000 25 3.000-?Sym 4.4902 276.12 0.0000 2.000 26 3.000-?Sym 4.5884 270.21 0.0000 2.000 27 3.000-?Sym 4.7259 262.35 0.0000 2.000 28 3.000-?Sym 4.7452 261.29 0.0000 2.000 29 3.000-?Sym 4.7660 260.14 0.0000 2.000 30 3.000-?Sym 4.7944 258.60 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 11408506880 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=1.53D-03 Max=6.54D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.91D-04 Max=4.33D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.23D-04 Max=2.47D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.51D-04 Max=1.34D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.04D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.96D-05 Max=8.22D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.03D-05 Max=3.76D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.75D-05 Max=1.50D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.97D-06 Max=6.12D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.82D-06 Max=5.65D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.82D-06 Max=2.03D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.34D-06 Max=1.28D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.55D-07 Max=3.19D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.65D-07 Max=1.68D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.04D-07 Max=4.96D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.97D-08 Max=4.14D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.03D-08 Max=1.02D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.44D-09 Max=3.69D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.48D-09 Max=3.70D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.81D-09 Max=8.38D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=8.13D-10 Max=6.48D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.31D-10 Max=2.05D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.46D-10 Max=6.84D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=7.15D-11 Max=4.59D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.88D-11 Max=3.12D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.37D-11 Max=1.40D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.85D-11 Max=6.67D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 1.3747 901.87 0.0000 2.000 2 1.000-?Sym 1.4594 849.58 0.0001 0.000 -1479.11845418 3 3.000-?Sym 2.8421 436.24 0.0000 2.000 4 3.000-?Sym 3.0017 413.04 0.0000 2.000 5 1.000-?Sym 3.0294 409.27 0.0008 0.000 6 3.000-?Sym 3.0555 405.77 0.0000 2.000 7 1.000-?Sym 3.6975 335.32 0.0008 0.000 8 3.000-?Sym 3.7112 334.08 0.0000 2.000 9 3.000-?Sym 3.7321 332.21 0.0000 2.000 10 3.000-?Sym 3.7652 329.29 0.0000 2.000 11 1.000-?Sym 3.7982 326.43 0.0028 0.000 12 3.000-?Sym 3.8616 321.07 0.0000 2.000 13 3.000-?Sym 3.9440 314.36 0.0000 2.000 14 1.000-?Sym 3.9739 312.00 0.0026 0.000 15 3.000-?Sym 3.9776 311.70 0.0000 2.000 16 3.000-?Sym 4.0256 307.99 0.0000 2.000 17 1.000-?Sym 4.0577 305.56 0.0014 0.000 18 3.000-?Sym 4.0735 304.36 0.0000 2.000 19 3.000-?Sym 4.3463 285.26 0.0000 2.000 20 1.000-?Sym 4.3902 282.41 0.0201 0.000 21 3.000-?Sym 4.4030 281.59 0.0000 2.000 22 1.000-?Sym 4.4165 280.73 0.3473 0.000 23 1.000-?Sym 4.4574 278.15 0.0029 0.000 24 3.000-?Sym 4.4646 277.70 0.0000 2.000 25 3.000-?Sym 4.4979 275.65 0.0000 2.000 26 3.000-?Sym 4.5889 270.18 0.0000 2.000 27 3.000-?Sym 4.7252 262.39 0.0000 2.000 28 3.000-?Sym 4.7439 261.36 0.0000 2.000 29 3.000-?Sym 4.7653 260.18 0.0000 2.000 30 3.000-?Sym 4.7966 258.48 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 11408506880 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=1.53D-03 Max=6.56D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.89D-04 Max=4.33D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.18D-04 Max=2.55D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.45D-04 Max=1.06D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.63D-05 Max=7.70D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.16D-05 Max=5.98D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.61D-05 Max=3.82D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.61D-05 Max=2.02D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.56D-06 Max=8.12D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.69D-06 Max=5.36D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.80D-06 Max=2.00D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.33D-06 Max=1.27D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.53D-07 Max=3.25D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.64D-07 Max=1.66D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.04D-07 Max=4.94D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.95D-08 Max=4.10D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.02D-08 Max=9.91D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.43D-09 Max=3.64D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.46D-09 Max=3.65D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.80D-09 Max=8.50D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=8.09D-10 Max=6.45D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.30D-10 Max=2.04D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.45D-10 Max=6.84D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=6.97D-11 Max=4.39D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.67D-11 Max=2.91D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.28D-11 Max=1.52D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.87D-11 Max=7.32D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 1.3917 890.86 0.0000 2.000 2 1.000-?Sym 1.4764 839.75 0.0001 0.000 -1479.11849683 3 3.000-?Sym 2.8451 435.78 0.0000 2.000 4 3.000-?Sym 3.0195 410.61 0.0000 2.000 5 1.000-?Sym 3.0468 406.93 0.0007 0.000 6 3.000-?Sym 3.0773 402.90 0.0000 2.000 7 3.000-?Sym 3.7124 333.97 0.0000 2.000 8 1.000-?Sym 3.7176 333.50 0.0008 0.000 9 3.000-?Sym 3.7396 331.55 0.0000 2.000 10 3.000-?Sym 3.7817 327.85 0.0000 2.000 11 1.000-?Sym 3.8228 324.33 0.0027 0.000 12 3.000-?Sym 3.8800 319.55 0.0000 2.000 13 3.000-?Sym 3.9481 314.04 0.0000 2.000 14 1.000-?Sym 3.9981 310.10 0.0028 0.000 15 3.000-?Sym 3.9989 310.05 0.0000 2.000 16 3.000-?Sym 4.0319 307.51 0.0000 2.000 17 1.000-?Sym 4.0775 304.07 0.0014 0.000 18 3.000-?Sym 4.0880 303.29 0.0000 2.000 19 3.000-?Sym 4.3499 285.03 0.0000 2.000 20 1.000-?Sym 4.4069 281.34 0.0274 0.000 21 3.000-?Sym 4.4190 280.57 0.0000 2.000 22 1.000-?Sym 4.4213 280.43 0.3422 0.000 23 1.000-?Sym 4.4760 277.00 0.0022 0.000 24 3.000-?Sym 4.4805 276.72 0.0000 2.000 25 3.000-?Sym 4.5067 275.11 0.0000 2.000 26 3.000-?Sym 4.5894 270.15 0.0000 2.000 27 3.000-?Sym 4.7261 262.34 0.0000 2.000 28 3.000-?Sym 4.7449 261.30 0.0000 2.000 29 3.000-?Sym 4.7647 260.22 0.0000 2.000 30 3.000-?Sym 4.7997 258.32 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 11408506880 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=1.53D-03 Max=6.55D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.89D-04 Max=4.32D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.16D-04 Max=2.59D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.42D-04 Max=1.11D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.20D-05 Max=6.93D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.54D-05 Max=3.07D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.01D-05 Max=1.55D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.17D-05 Max=1.41D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.41D-06 Max=1.03D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.72D-06 Max=6.87D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.59D-06 Max=2.62D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.29D-06 Max=1.19D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.45D-07 Max=3.22D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.61D-07 Max=1.63D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.03D-07 Max=4.86D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.92D-08 Max=4.08D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.02D-08 Max=9.85D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.40D-09 Max=3.71D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.44D-09 Max=3.64D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.79D-09 Max=8.13D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=8.02D-10 Max=6.49D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.25D-10 Max=2.03D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.43D-10 Max=6.69D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=6.73D-11 Max=4.31D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.42D-11 Max=2.66D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.12D-11 Max=1.69D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.71D-11 Max=8.07D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 1.4233 871.12 0.0000 2.000 2 1.000-?Sym 1.5084 821.98 0.0001 0.000 -1479.11853869 3 3.000-?Sym 2.8460 435.64 0.0000 2.000 4 3.000-?Sym 3.0491 406.63 0.0000 2.000 5 1.000-?Sym 3.0763 403.03 0.0007 0.000 6 3.000-?Sym 3.1073 399.01 0.0000 2.000 7 3.000-?Sym 3.7123 333.98 0.0000 2.000 8 3.000-?Sym 3.7437 331.18 0.0000 2.000 9 1.000-?Sym 3.7459 330.99 0.0008 0.000 10 3.000-?Sym 3.8120 325.25 0.0000 2.000 11 1.000-?Sym 3.8596 321.24 0.0026 0.000 12 3.000-?Sym 3.9060 317.42 0.0000 2.000 13 3.000-?Sym 3.9563 313.38 0.0000 2.000 14 3.000-?Sym 4.0243 308.09 0.0000 2.000 15 1.000-?Sym 4.0282 307.79 0.0030 0.000 16 3.000-?Sym 4.0390 306.96 0.0000 2.000 17 1.000-?Sym 4.1054 302.00 0.0015 0.000 18 3.000-?Sym 4.1099 301.67 0.0000 2.000 19 3.000-?Sym 4.3492 285.07 0.0000 2.000 20 1.000-?Sym 4.4208 280.46 0.3225 0.000 21 1.000-?Sym 4.4369 279.44 0.0484 0.000 22 3.000-?Sym 4.4456 278.89 0.0000 2.000 23 3.000-?Sym 4.5050 275.21 0.0000 2.000 24 1.000-?Sym 4.5059 275.16 0.0017 0.000 25 3.000-?Sym 4.5062 275.14 0.0000 2.000 26 3.000-?Sym 4.5911 270.05 0.0000 2.000 27 3.000-?Sym 4.7281 262.23 0.0000 2.000 28 3.000-?Sym 4.7468 261.20 0.0000 2.000 29 3.000-?Sym 4.7656 260.17 0.0000 2.000 30 3.000-?Sym 4.8021 258.19 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 11408506880 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=1.53D-03 Max=6.50D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.90D-04 Max=4.32D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.17D-04 Max=2.59D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.42D-04 Max=1.09D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.27D-05 Max=6.92D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.67D-05 Max=3.27D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.17D-05 Max=2.57D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.34D-05 Max=1.94D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.48D-06 Max=1.11D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.26D-06 Max=5.63D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.70D-06 Max=1.84D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.30D-06 Max=1.24D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.43D-07 Max=3.24D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.60D-07 Max=1.62D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.02D-07 Max=4.77D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.88D-08 Max=4.09D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.00D-08 Max=1.00D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.37D-09 Max=3.73D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.42D-09 Max=3.69D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.77D-09 Max=8.44D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=7.92D-10 Max=6.53D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.21D-10 Max=2.03D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.42D-10 Max=6.57D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=6.74D-11 Max=4.61D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.54D-11 Max=2.72D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.19D-11 Max=1.55D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.73D-11 Max=7.95D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 1.4534 853.09 0.0000 2.000 2 1.000-?Sym 1.5382 806.01 0.0001 0.000 -1479.11858034 3 3.000-?Sym 2.8469 435.50 0.0000 2.000 4 3.000-?Sym 3.0788 402.70 0.0000 2.000 5 1.000-?Sym 3.1061 399.17 0.0007 0.000 6 3.000-?Sym 3.1377 395.14 0.0000 2.000 7 3.000-?Sym 3.7138 333.85 0.0000 2.000 8 3.000-?Sym 3.7470 330.88 0.0000 2.000 9 1.000-?Sym 3.7795 328.04 0.0009 0.000 10 3.000-?Sym 3.8357 323.24 0.0000 2.000 11 1.000-?Sym 3.8910 318.64 0.0026 0.000 12 3.000-?Sym 3.9335 315.20 0.0000 2.000 13 3.000-?Sym 3.9660 312.62 0.0000 2.000 14 3.000-?Sym 4.0371 307.11 0.0000 2.000 15 3.000-?Sym 4.0608 305.32 0.0000 2.000 16 1.000-?Sym 4.0624 305.20 0.0032 0.000 17 1.000-?Sym 4.1365 299.73 0.0015 0.000 18 3.000-?Sym 4.1375 299.66 0.0000 2.000 19 3.000-?Sym 4.3490 285.09 0.0000 2.000 20 1.000-?Sym 4.4198 280.52 0.3422 0.000 21 1.000-?Sym 4.4700 277.37 0.0270 0.000 22 3.000-?Sym 4.4765 276.97 0.0000 2.000 23 3.000-?Sym 4.5032 275.32 0.0000 2.000 24 3.000-?Sym 4.5334 273.49 0.0000 2.000 25 1.000-?Sym 4.5396 273.11 0.0016 0.000 26 3.000-?Sym 4.5917 270.02 0.0000 2.000 27 3.000-?Sym 4.7298 262.13 0.0000 2.000 28 3.000-?Sym 4.7485 261.10 0.0000 2.000 29 3.000-?Sym 4.7671 260.08 0.0000 2.000 30 3.000-?Sym 4.8053 258.02 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 11408506880 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=1.53D-03 Max=6.50D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.90D-04 Max=4.31D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.17D-04 Max=2.60D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.42D-04 Max=1.09D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.28D-05 Max=6.92D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.67D-05 Max=3.32D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.18D-05 Max=2.59D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.34D-05 Max=1.94D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.51D-06 Max=1.10D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.25D-06 Max=5.60D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.68D-06 Max=1.83D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.29D-06 Max=1.24D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.38D-07 Max=3.24D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.58D-07 Max=1.61D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.01D-07 Max=4.66D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.85D-08 Max=4.08D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.99D-08 Max=1.00D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.33D-09 Max=3.69D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.39D-09 Max=3.70D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.76D-09 Max=8.63D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=7.83D-10 Max=6.52D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.18D-10 Max=2.00D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.39D-10 Max=6.25D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=6.39D-11 Max=3.99D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.04D-11 Max=2.09D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=1.89D-11 Max=1.77D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.69D-11 Max=9.62D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 1.5155 818.09 0.0000 2.000 2 1.000-?Sym 1.6003 774.74 0.0001 0.000 -1479.11865967 3 3.000-?Sym 2.8491 435.17 0.0000 2.000 4 3.000-?Sym 3.1405 394.79 0.0000 2.000 5 1.000-?Sym 3.1677 391.40 0.0006 0.000 6 3.000-?Sym 3.2054 386.79 0.0000 2.000 7 3.000-?Sym 3.7168 333.58 0.0000 2.000 8 3.000-?Sym 3.7517 330.47 0.0000 2.000 9 1.000-?Sym 3.8524 321.83 0.0011 0.000 10 3.000-?Sym 3.8798 319.56 0.0000 2.000 11 1.000-?Sym 3.9602 313.07 0.0026 0.000 12 3.000-?Sym 3.9697 312.33 0.0000 2.000 13 3.000-?Sym 4.0148 308.82 0.0000 2.000 14 3.000-?Sym 4.0457 306.46 0.0000 2.000 15 3.000-?Sym 4.1277 300.37 0.0000 2.000 16 1.000-?Sym 4.1349 299.85 0.0034 0.000 17 3.000-?Sym 4.2023 295.04 0.0000 2.000 18 1.000-?Sym 4.2034 294.96 0.0015 0.000 19 3.000-?Sym 4.3484 285.12 0.0000 2.000 20 1.000-?Sym 4.4172 280.68 0.3415 0.000 21 3.000-?Sym 4.4973 275.68 0.0000 2.000 22 1.000-?Sym 4.5387 273.17 0.0232 0.000 23 3.000-?Sym 4.5403 273.08 0.0000 2.000 24 3.000-?Sym 4.5856 270.38 0.0000 2.000 25 3.000-?Sym 4.5935 269.91 0.0000 2.000 26 1.000-?Sym 4.6116 268.85 0.0016 0.000 27 3.000-?Sym 4.7336 261.92 0.0000 2.000 28 3.000-?Sym 4.7519 260.91 0.0000 2.000 29 3.000-?Sym 4.7721 259.81 0.0000 2.000 30 3.000-?Sym 4.8144 257.53 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 11408506880 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=1.52D-03 Max=6.50D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.91D-04 Max=4.29D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.17D-04 Max=2.65D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.42D-04 Max=1.10D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.28D-05 Max=6.89D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.69D-05 Max=3.36D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.20D-05 Max=2.61D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.36D-05 Max=1.93D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.57D-06 Max=1.10D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.21D-06 Max=5.58D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.65D-06 Max=1.80D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.26D-06 Max=1.22D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.29D-07 Max=3.27D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.54D-07 Max=1.59D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.96D-08 Max=4.40D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.78D-08 Max=4.06D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.97D-08 Max=1.01D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.27D-09 Max=3.76D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.34D-09 Max=3.76D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.74D-09 Max=9.30D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=7.67D-10 Max=6.53D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.14D-10 Max=2.03D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.38D-10 Max=5.97D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=6.41D-11 Max=4.38D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.18D-11 Max=2.25D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.02D-11 Max=1.60D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.75D-11 Max=8.71D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 1.5843 782.58 0.0000 2.000 2 1.000-?Sym 1.6694 742.69 0.0001 0.000 -1479.11874378 3 3.000-?Sym 2.8517 434.77 0.0000 2.000 4 3.000-?Sym 3.2065 386.67 0.0000 2.000 5 1.000-?Sym 3.2334 383.44 0.0005 0.000 6 3.000-?Sym 3.2959 376.18 0.0000 2.000 7 3.000-?Sym 3.7207 333.22 0.0000 2.000 8 3.000-?Sym 3.7561 330.09 0.0000 2.000 9 3.000-?Sym 3.9056 317.46 0.0000 2.000 10 1.000-?Sym 3.9366 314.95 0.0016 0.000 11 3.000-?Sym 4.0020 309.80 0.0000 2.000 12 1.000-?Sym 4.0431 306.65 0.0027 0.000 13 3.000-?Sym 4.0604 305.35 0.0000 2.000 14 3.000-?Sym 4.0917 303.01 0.0000 2.000 15 3.000-?Sym 4.2060 294.78 0.0000 2.000 16 1.000-?Sym 4.2174 293.98 0.0036 0.000 17 3.000-?Sym 4.2790 289.75 0.0000 2.000 18 1.000-?Sym 4.2797 289.70 0.0012 0.000 19 3.000-?Sym 4.3479 285.16 0.0000 2.000 20 1.000-?Sym 4.4164 280.73 0.3381 0.000 21 3.000-?Sym 4.4933 275.93 0.0000 2.000 22 3.000-?Sym 4.5976 269.67 0.0000 2.000 23 3.000-?Sym 4.6012 269.46 0.0000 2.000 24 1.000-?Sym 4.6051 269.23 0.0215 0.000 25 3.000-?Sym 4.6286 267.87 0.0000 2.000 26 1.000-?Sym 4.6846 264.67 0.0020 0.000 27 3.000-?Sym 4.7388 261.64 0.0000 2.000 28 3.000-?Sym 4.7565 260.66 0.0000 2.000 29 3.000-?Sym 4.7799 259.39 0.0000 2.000 30 3.000-?Sym 4.8311 256.64 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 11408506880 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=1.52D-03 Max=6.49D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.91D-04 Max=4.30D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.16D-04 Max=2.71D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.41D-04 Max=1.11D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.23D-05 Max=6.83D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.63D-05 Max=3.00D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.13D-05 Max=2.03D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.28D-05 Max=1.67D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.04D-06 Max=1.09D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.86D-06 Max=6.32D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.54D-06 Max=2.21D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.22D-06 Max=1.18D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.17D-07 Max=3.30D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.49D-07 Max=1.57D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.76D-08 Max=4.33D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.69D-08 Max=4.07D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.94D-08 Max=1.04D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.19D-09 Max=4.01D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.28D-09 Max=3.91D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.73D-09 Max=1.04D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=7.54D-10 Max=6.54D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.12D-10 Max=2.13D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.41D-10 Max=8.08D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=7.07D-11 Max=5.67D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=4.03D-11 Max=3.59D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.34D-11 Max=1.30D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.81D-11 Max=7.21D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 1.6220 764.37 0.0000 2.000 2 1.000-?Sym 1.7066 726.52 0.0001 0.000 -1479.11878098 3 3.000-?Sym 2.8552 434.23 0.0000 2.000 4 3.000-?Sym 3.2397 382.71 0.0000 2.000 5 1.000-?Sym 3.2664 379.57 0.0005 0.000 6 3.000-?Sym 3.3611 368.88 0.0000 2.000 7 3.000-?Sym 3.7234 332.99 0.0000 2.000 8 3.000-?Sym 3.7587 329.86 0.0000 2.000 9 3.000-?Sym 3.9124 316.90 0.0000 2.000 10 1.000-?Sym 3.9832 311.27 0.0015 0.000 11 3.000-?Sym 4.0139 308.89 0.0000 2.000 12 3.000-?Sym 4.0844 303.56 0.0000 2.000 13 1.000-?Sym 4.0901 303.13 0.0029 0.000 14 3.000-?Sym 4.1303 300.18 0.0000 2.000 15 3.000-?Sym 4.2484 291.84 0.0000 2.000 16 1.000-?Sym 4.2616 290.93 0.0037 0.000 17 3.000-?Sym 4.3216 286.90 0.0000 2.000 18 1.000-?Sym 4.3216 286.89 0.0010 0.000 19 3.000-?Sym 4.3485 285.12 0.0000 2.000 20 1.000-?Sym 4.4188 280.59 0.3367 0.000 21 3.000-?Sym 4.4916 276.03 0.0000 2.000 22 3.000-?Sym 4.6022 269.40 0.0000 2.000 23 3.000-?Sym 4.6254 268.05 0.0000 2.000 24 1.000-?Sym 4.6320 267.67 0.0206 0.000 25 3.000-?Sym 4.6434 267.01 0.0000 2.000 26 1.000-?Sym 4.7178 262.80 0.0029 0.000 27 3.000-?Sym 4.7416 261.48 0.0000 2.000 28 3.000-?Sym 4.7596 260.49 0.0000 2.000 29 3.000-?Sym 4.7840 259.17 0.0000 2.000 30 3.000-?Sym 4.8423 256.04 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 11408506880 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=1.52D-03 Max=6.49D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.90D-04 Max=4.34D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.15D-04 Max=2.60D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.40D-04 Max=1.04D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.22D-05 Max=6.74D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.65D-05 Max=3.01D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.15D-05 Max=1.93D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.28D-05 Max=1.61D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.95D-06 Max=1.07D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.76D-06 Max=6.37D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.49D-06 Max=2.30D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.20D-06 Max=1.16D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.07D-07 Max=3.17D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.46D-07 Max=1.56D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.59D-08 Max=4.30D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.61D-08 Max=4.09D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.91D-08 Max=1.06D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.12D-09 Max=4.27D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.24D-09 Max=4.01D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.72D-09 Max=1.09D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=7.45D-10 Max=6.43D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.10D-10 Max=2.10D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.39D-10 Max=7.36D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=6.84D-11 Max=5.08D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.86D-11 Max=3.35D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.24D-11 Max=1.29D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.68D-11 Max=7.00D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 1.6304 760.43 0.0000 2.000 2 1.000-?Sym 1.7147 723.08 0.0001 0.000 -1479.11875753 3 3.000-?Sym 2.8563 434.07 0.0000 2.000 4 3.000-?Sym 3.2460 381.96 0.0000 2.000 5 1.000-?Sym 3.2728 378.83 0.0005 0.000 6 3.000-?Sym 3.3841 366.37 0.0000 2.000 7 3.000-?Sym 3.7242 332.92 0.0000 2.000 8 3.000-?Sym 3.7593 329.81 0.0000 2.000 9 3.000-?Sym 3.9139 316.78 0.0000 2.000 10 1.000-?Sym 3.9951 310.34 0.0015 0.000 11 3.000-?Sym 4.0160 308.72 0.0000 2.000 12 3.000-?Sym 4.0906 303.10 0.0000 2.000 13 1.000-?Sym 4.1015 302.29 0.0029 0.000 14 3.000-?Sym 4.1388 299.57 0.0000 2.000 15 3.000-?Sym 4.2587 291.13 0.0000 2.000 16 1.000-?Sym 4.2724 290.20 0.0037 0.000 17 1.000-?Sym 4.3312 286.26 0.0010 0.000 18 3.000-?Sym 4.3316 286.23 0.0000 2.000 19 3.000-?Sym 4.3488 285.10 0.0000 2.000 20 1.000-?Sym 4.4198 280.52 0.3365 0.000 21 3.000-?Sym 4.4909 276.08 0.0000 2.000 22 3.000-?Sym 4.6039 269.30 0.0000 2.000 23 3.000-?Sym 4.6288 267.85 0.0000 2.000 24 1.000-?Sym 4.6338 267.57 0.0198 0.000 25 3.000-?Sym 4.6441 266.97 0.0000 2.000 26 1.000-?Sym 4.7230 262.51 0.0034 0.000 27 3.000-?Sym 4.7421 261.46 0.0000 2.000 28 3.000-?Sym 4.7607 260.43 0.0000 2.000 29 3.000-?Sym 4.7832 259.21 0.0000 2.000 30 3.000-?Sym 4.8440 255.95 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 11408506880 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=1.52D-03 Max=6.48D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.89D-04 Max=4.36D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.15D-04 Max=2.16D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.40D-04 Max=8.34D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.24D-05 Max=6.70D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.69D-05 Max=2.99D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.19D-05 Max=2.17D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.32D-05 Max=1.74D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.19D-06 Max=1.09D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.87D-06 Max=6.16D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.51D-06 Max=2.10D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.20D-06 Max=1.18D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.04D-07 Max=2.86D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.45D-07 Max=1.56D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.54D-08 Max=4.30D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.58D-08 Max=4.11D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.91D-08 Max=1.08D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.11D-09 Max=4.39D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.23D-09 Max=4.05D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.71D-09 Max=1.11D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=7.43D-10 Max=6.39D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.09D-10 Max=2.09D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.39D-10 Max=7.04D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=6.74D-11 Max=4.86D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.75D-11 Max=3.26D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.23D-11 Max=1.29D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.73D-11 Max=6.54D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 1.6321 759.64 0.0000 2.000 2 1.000-?Sym 1.7157 722.65 0.0001 0.000 -1479.11899426 3 3.000-?Sym 2.8586 433.73 0.0000 2.000 4 3.000-?Sym 3.2451 382.07 0.0000 2.000 5 1.000-?Sym 3.2721 378.91 0.0005 0.000 6 3.000-?Sym 3.3705 367.85 0.0000 2.000 7 3.000-?Sym 3.7228 333.04 0.0000 2.000 8 3.000-?Sym 3.7596 329.78 0.0000 2.000 9 3.000-?Sym 3.9116 316.96 0.0000 2.000 10 1.000-?Sym 3.9874 310.94 0.0015 0.000 11 3.000-?Sym 4.0154 308.78 0.0000 2.000 12 3.000-?Sym 4.0860 303.43 0.0000 2.000 13 1.000-?Sym 4.0976 302.57 0.0030 0.000 14 3.000-?Sym 4.1400 299.48 0.0000 2.000 15 3.000-?Sym 4.2519 291.60 0.0000 2.000 16 1.000-?Sym 4.2655 290.67 0.0041 0.000 17 3.000-?Sym 4.3295 286.37 0.0000 2.000 18 1.000-?Sym 4.3305 286.30 0.0010 0.000 19 3.000-?Sym 4.3501 285.01 0.0000 2.000 20 1.000-?Sym 4.4222 280.37 0.3348 0.000 21 3.000-?Sym 4.4940 275.89 0.0000 2.000 22 3.000-?Sym 4.6064 269.16 0.0000 2.000 23 3.000-?Sym 4.6268 267.97 0.0000 2.000 24 1.000-?Sym 4.6424 267.07 0.0230 0.000 25 3.000-?Sym 4.6506 266.60 0.0000 2.000 26 1.000-?Sym 4.7271 262.29 0.0031 0.000 27 3.000-?Sym 4.7429 261.41 0.0000 2.000 28 3.000-?Sym 4.7599 260.48 0.0000 2.000 29 3.000-?Sym 4.7903 258.82 0.0000 2.000 30 3.000-?Sym 4.8461 255.84 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 11408506880 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=1.52D-03 Max=6.55D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.89D-04 Max=4.37D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.15D-04 Max=2.25D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.42D-04 Max=9.61D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.37D-05 Max=6.64D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.87D-05 Max=4.21D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.39D-05 Max=3.12D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.48D-05 Max=2.05D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.03D-06 Max=1.03D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.25D-06 Max=4.77D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.58D-06 Max=1.78D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.21D-06 Max=1.21D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.03D-07 Max=2.86D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.45D-07 Max=1.56D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.51D-08 Max=4.28D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.57D-08 Max=4.07D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.90D-08 Max=1.07D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.11D-09 Max=4.31D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.24D-09 Max=4.01D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.72D-09 Max=1.08D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=7.43D-10 Max=6.33D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.09D-10 Max=2.09D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.38D-10 Max=6.85D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=6.60D-11 Max=4.82D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.62D-11 Max=3.05D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.17D-11 Max=1.32D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.69D-11 Max=7.28D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 1.5685 790.46 0.0000 2.000 2 1.000-?Sym 1.6534 749.88 0.0001 0.000 -1479.11875211 3 3.000-?Sym 2.8518 434.76 0.0000 2.000 4 3.000-?Sym 3.1898 388.69 0.0000 2.000 5 1.000-?Sym 3.2173 385.37 0.0007 0.000 6 3.000-?Sym 3.2575 380.62 0.0000 2.000 7 3.000-?Sym 3.7179 333.48 0.0000 2.000 8 3.000-?Sym 3.7543 330.25 0.0000 2.000 9 3.000-?Sym 3.9021 317.74 0.0000 2.000 10 1.000-?Sym 3.9073 317.31 0.0014 0.000 11 3.000-?Sym 3.9937 310.45 0.0000 2.000 12 1.000-?Sym 4.0211 308.33 0.0027 0.000 13 3.000-?Sym 4.0505 306.09 0.0000 2.000 14 3.000-?Sym 4.0735 304.37 0.0000 2.000 15 3.000-?Sym 4.1810 296.54 0.0000 2.000 16 1.000-?Sym 4.1906 295.86 0.0039 0.000 17 3.000-?Sym 4.2546 291.42 0.0000 2.000 18 1.000-?Sym 4.2573 291.23 0.0015 0.000 19 3.000-?Sym 4.3504 284.99 0.0000 2.000 20 1.000-?Sym 4.4217 280.40 0.3416 0.000 21 3.000-?Sym 4.5020 275.40 0.0000 2.000 22 3.000-?Sym 4.5850 270.41 0.0000 2.000 23 1.000-?Sym 4.5918 270.01 0.0237 0.000 24 3.000-?Sym 4.5975 269.68 0.0000 2.000 25 3.000-?Sym 4.6199 268.37 0.0000 2.000 26 1.000-?Sym 4.6664 265.69 0.0017 0.000 27 3.000-?Sym 4.7365 261.76 0.0000 2.000 28 3.000-?Sym 4.7542 260.79 0.0000 2.000 29 3.000-?Sym 4.7802 259.37 0.0000 2.000 30 3.000-?Sym 4.8263 256.89 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 11408506880 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=1.52D-03 Max=6.52D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.92D-04 Max=4.31D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.17D-04 Max=2.62D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.42D-04 Max=1.06D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.35D-05 Max=6.83D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.80D-05 Max=4.16D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.32D-05 Max=3.06D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.44D-05 Max=2.02D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.91D-06 Max=1.02D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.29D-06 Max=4.75D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.64D-06 Max=1.84D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.24D-06 Max=1.22D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.19D-07 Max=3.23D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.50D-07 Max=1.56D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.77D-08 Max=4.30D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.70D-08 Max=4.02D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.94D-08 Max=1.02D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.21D-09 Max=3.85D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.29D-09 Max=3.82D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.73D-09 Max=9.86D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=7.55D-10 Max=6.52D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.12D-10 Max=2.13D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.39D-10 Max=8.08D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=6.89D-11 Max=5.89D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.87D-11 Max=3.58D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.29D-11 Max=1.40D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.69D-11 Max=7.46D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 1.6066 771.71 0.0000 2.000 2 1.000-?Sym 1.6900 733.65 0.0004 0.000 -1479.11902369 3 3.000-?Sym 2.8712 431.82 0.0000 2.000 4 3.000-?Sym 3.2097 386.28 0.0000 2.000 5 1.000-?Sym 3.2382 382.88 0.0009 0.000 6 3.000-?Sym 3.3589 369.12 0.0000 2.000 7 3.000-?Sym 3.7200 333.29 0.0000 2.000 8 3.000-?Sym 3.7594 329.80 0.0000 2.000 9 3.000-?Sym 3.9204 316.25 0.0000 2.000 10 1.000-?Sym 3.9552 313.47 0.0012 0.000 11 3.000-?Sym 4.0106 309.14 0.0000 2.000 12 3.000-?Sym 4.0591 305.45 0.0000 2.000 13 1.000-?Sym 4.0758 304.20 0.0038 0.000 14 3.000-?Sym 4.1219 300.79 0.0000 2.000 15 3.000-?Sym 4.2208 293.75 0.0000 2.000 16 1.000-?Sym 4.2338 292.84 0.0044 0.000 17 1.000-?Sym 4.3018 288.21 0.0018 0.000 18 3.000-?Sym 4.3031 288.13 0.0000 2.000 19 3.000-?Sym 4.3582 284.48 0.0000 2.000 20 1.000-?Sym 4.4417 279.13 0.3391 0.000 21 3.000-?Sym 4.5147 274.62 0.0000 2.000 22 1.000-?Sym 4.5995 269.56 0.0243 0.000 23 3.000-?Sym 4.6000 269.53 0.0000 2.000 24 3.000-?Sym 4.6134 268.75 0.0000 2.000 25 3.000-?Sym 4.6168 268.55 0.0000 2.000 26 1.000-?Sym 4.6903 264.34 0.0040 0.000 27 3.000-?Sym 4.7416 261.48 0.0000 2.000 28 3.000-?Sym 4.7585 260.55 0.0000 2.000 29 3.000-?Sym 4.7802 259.37 0.0000 2.000 30 3.000-?Sym 4.8348 256.44 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 11408506880 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=1.52D-03 Max=6.71D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.87D-04 Max=4.49D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.18D-04 Max=2.27D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=1.22D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.00D-04 Max=1.06D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.66D-05 Max=7.28D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.93D-05 Max=3.84D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.72D-05 Max=1.65D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.73D-06 Max=6.12D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.47D-06 Max=5.59D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.59D-06 Max=1.86D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.20D-06 Max=1.21D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.92D-07 Max=2.86D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.43D-07 Max=1.54D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.35D-08 Max=4.17D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.48D-08 Max=3.99D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.88D-08 Max=1.02D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.06D-09 Max=4.35D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.21D-09 Max=3.88D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.72D-09 Max=1.00D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=7.42D-10 Max=6.05D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.10D-10 Max=1.98D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.33D-10 Max=5.67D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=6.03D-11 Max=3.19D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.85D-11 Max=1.61D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=1.73D-11 Max=1.45D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=1.92D-11 Max=8.26D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 26 iterations. End of Minotr F.D. properties file 721 does not exist. -0.0000 1 3.000-?Sym 1.5893 780.10 0.0000 2.000 2 1.000-?Sym 1.6747 740.32 0.0002 0.000 -1479.11871750 3 3.000-?Sym 2.8559 434.14 0.0000 2.000 4 3.000-?Sym 3.2056 386.77 0.0000 2.000 5 1.000-?Sym 3.2345 383.31 0.0010 0.000 6 3.000-?Sym 3.2578 380.57 0.0000 2.000 7 3.000-?Sym 3.7156 333.69 0.0000 2.000 8 3.000-?Sym 3.7538 330.29 0.0000 2.000 9 3.000-?Sym 3.9103 317.07 0.0000 2.000 10 1.000-?Sym 3.9132 316.83 0.0014 0.000 11 3.000-?Sym 4.0017 309.83 0.0000 2.000 12 1.000-?Sym 4.0408 306.83 0.0026 0.000 13 3.000-?Sym 4.0560 305.68 0.0000 2.000 14 3.000-?Sym 4.0882 303.27 0.0000 2.000 15 3.000-?Sym 4.1899 295.91 0.0000 2.000 16 1.000-?Sym 4.1992 295.26 0.0049 0.000 17 3.000-?Sym 4.2699 290.37 0.0000 2.000 18 1.000-?Sym 4.2740 290.09 0.0018 0.000 19 3.000-?Sym 4.3522 284.88 0.0000 2.000 20 1.000-?Sym 4.4282 279.99 0.3439 0.000 21 3.000-?Sym 4.5079 275.03 0.0000 2.000 22 3.000-?Sym 4.5962 269.75 0.0000 2.000 23 3.000-?Sym 4.6004 269.51 0.0000 2.000 24 1.000-?Sym 4.6149 268.66 0.0274 0.000 25 3.000-?Sym 4.6333 267.59 0.0000 2.000 26 1.000-?Sym 4.6870 264.53 0.0014 0.000 27 3.000-?Sym 4.7357 261.81 0.0000 2.000 28 3.000-?Sym 4.7547 260.76 0.0000 2.000 29 3.000-?Sym 4.7898 258.85 0.0000 2.000 30 3.000-?Sym 4.8317 256.60 0.0000 2.000 Minotr: UHF open shell wavefunction. Computing CIS/TDA/TD derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Frozen-core window. Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Two-electron integral symmetry not used. MDV= 11408506880 using IRadAn= 5. Solving linear equations separately, MaxMat= 72. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 LinEq1: Iter= 0 NonCon= 1 RMS=1.52D-03 Max=6.52D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.92D-04 Max=4.33D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.21D-04 Max=2.49D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.77D-05 Max=9.28D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.33D-05 Max=6.54D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.71D-05 Max=3.75D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.62D-05 Max=1.77D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.48D-06 Max=7.02D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.46D-06 Max=5.32D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.65D-06 Max=1.91D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.24D-06 Max=1.23D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.14D-07 Max=3.07D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.48D-07 Max=1.53D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.68D-08 Max=4.22D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.67D-08 Max=3.94D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.93D-08 Max=1.00D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.22D-09 Max=3.73D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.28D-09 Max=3.75D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.72D-09 Max=9.25D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=7.51D-10 Max=6.38D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.09D-10 Max=2.09D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.35D-10 Max=7.00D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=6.32D-11 Max=5.31D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=3.19D-11 Max=3.02D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=2.00D-11 Max=2.00D-09 NDo= 1 LinEq1: Iter= 26 NonCon= 1 RMS=1.71D-11 Max=1.07D-09 NDo= 1 LinEq1: Iter= 27 NonCon= 0 RMS=2.08D-11 Max=5.48D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 27 iterations. End of Minotr F.D. properties file 721 does not exist. (Enter /opt/share/sw/Gaussian/g16/l716.exe) open 1 1 1 -1478.55761708523 -1478.82580679245 -0.268189707225 -1479.07913415745 -0.253327365002 -1479.16199437128 -0.082860213823 -1479.17069523893 -0.008700867651 -1479.17432669317 -0.003631454241 -1479.17697293868 -0.002646245510 -1479.17802356796 -0.001050629282 -1479.17870726357 -0.000683695607 -1479.17884284888 -0.000135585317 -1479.17887087508 -0.000028026193 -1479.17887661094 -0.000005735860 -1479.17888051199 -0.000003901054 -1479.17888284153 -0.000002329540 -1479.17888332366 -0.000000482132 -1479.17888339697 -0.000000073311 -1479.17888340524 -0.000000008270 -1479.17888340787 -0.000000002630 -1479.17888340828 -0.000000000412 -1479.17888340867 -0.000000000390 -1479.17888340908 -0.000000000410 -1479.17888340902 0.000000000061 -1479.17888340897 0.000000000054 -1479.17888340907 -0.000000000105 -1479.17888340913 -0.000000000052 -1479.17888340908 0.000000000048 -1479.17888340910 -0.000000000020 -1479.17888341 27 -0.0000 1.465190827530e+03 -1.113328283218e+04 4.306656813897e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11408506880 LenX= 11407009079 LenY= 11406270339 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -0.0000 -1.68865626e+01 -1.21816420e+01 2.17818018e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']