Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.561,-1.8643,.0787;-.362,-1.1961,-.7291;.0925,-3.1332,.3711;1.7978,-1.926,-.5645;.7718,-1.1258,1.3664;1.0848,-.124,1.2409;-.0454,-1.1226,2.0021;-1.078,3.1539,1.2723;-.7264,2.3975,-2.273;-1.2406,-1.0663,2.8768;-1.6212,-1.9514,2.8861;1.4596,1.2384,1.0455;.5988,1.7074,.9229;-1.877,-.509,2.3556;1.8935,1.256,.1689;-.9676,2.3686,.7254;-1.0638,2.6799,-.2145;-1.1852,3.1316,-1.802;-2.1135,3.0255,-2.0326;.0946,1.0511,-2.9823;.9742,1.0664,-2.5625;-.3478,.3072,-2.5618;2.4865,.9299,-1.5253;3.3478,1.2399,-1.8244;2.5734,-.0282,-1.4502;-2.8097,.4509,1.3521;-2.1894,1.1731,1.1103;-2.8729,-.0867,.5559; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 934.5815275755 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.015e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.561,-1.8643,.0787;-.362,-1.1961,-.7291;.0925,-3.1332,.3711;1.7978,-1.926,-.5645;.7718,-1.1258,1.3664;1.0848,-.124,1.2409;-.0454,-1.1226,2.0021;-1.078,3.1539,1.2723;-.7264,2.3975,-2.273;-1.2406,-1.0663,2.8768;-1.6212,-1.9514,2.8861;1.4596,1.2384,1.0455;.5988,1.7074,.9229;-1.877,-.509,2.3556;1.8935,1.256,.1689;-.9676,2.3686,.7254;-1.0638,2.6799,-.2145;-1.1852,3.1316,-1.802;-2.1135,3.0255,-2.0326;.0946,1.0511,-2.9823;.9742,1.0664,-2.5625;-.3478,.3072,-2.5618;2.4865,.9299,-1.5253;3.3478,1.2399,-1.8244;2.5734,-.0282,-1.4502;-2.8097,.4509,1.3521;-2.1894,1.1731,1.1103;-2.8729,-.0867,.5559; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1973 GEPOL Volume 1268.2289 GEPOL Surface-area 937.8124 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31541242 934.58152758 -1868.89693999 -3157.19887200 1288.30193201 -0.07756087 -1862.84888030 928.53346788 2.00622696 56.000031161471 56.000031161471 112.000062322941 -59.254394285362 -5.083831751658 -64.338226037020 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6890 -681.6393 -681.5882 -531.0158 -530.8627 -530.5084 -530.4761 -530.3860 -530.2208 -530.2179 -530.1607 -192.2076 -35.6857 -34.3932 -34.3292 -31.3639 -30.8445 -30.6122 -30.5188 -30.3117 -29.9928 -29.9405 -29.7708 -17.6124 -17.1862 -16.6041 -16.2934 -16.2251 -16.1784 -16.0394 -15.9838 -15.9286 -15.8730 -15.2981 -15.0096 -13.5452 -13.4033 -13.1882 -12.9499 -12.8957 -12.6202 -12.4783 -12.3713 -12.1306 -12.0905 -11.9223 -11.6368 -11.5282 -11.3291 -10.6038 -10.4172 -10.3287 -10.1827 -10.1390 -10.0734 -10.0180 2.7850 3.6032 4.1631 4.6819 5.0490 5.4228 5.8945 6.2315 6.9363 7.5367 7.6079 7.8785 8.3031 8.4742 8.7674 9.1707 9.5215 9.8898 10.3726 10.4800 11.5111 12.8768 13.9057 14.9186 21.4633 22.2616 22.5991 22.9265 23.3405 23.8919 23.9816 24.5047 24.6443 24.8409 25.1879 25.3445 25.5867 26.3542 26.6116 26.8711 27.2750 27.7127 27.8529 28.1122 28.3653 28.9914 29.4182 29.7021 30.0896 30.2761 30.6175 31.0794 31.1355 31.5703 31.8174 31.8724 32.1518 32.3592 32.6258 32.7062 32.9457 33.1476 33.4439 33.7713 33.8674 34.1324 34.7719 34.8388 35.0667 35.5018 36.1968 36.4653 36.5965 36.9459 37.3130 37.6767 38.9082 40.2379 40.9365 41.3266 42.2613 45.1480 46.0559 46.3459 47.3787 47.5583 47.6634 47.7954 47.8482 47.9126 48.0393 48.0988 48.1370 48.2725 48.3353 48.3642 48.4877 48.5566 48.6474 48.6728 48.7453 48.8380 49.0124 49.0357 49.2486 49.3806 49.8191 50.7628 51.6402 51.9132 52.3819 52.5552 53.0535 53.4379 53.8584 54.2705 54.5309 55.0905 56.8302 60.5511 65.3560 66.8066 67.3083 67.4460 68.0096 68.8566 69.1528 69.3485 69.7551 69.9081 71.0175 72.8642 73.9155 74.1787 74.7778 75.2646 75.3316 76.1804 77.0365 80.5693 82.7873 87.9978 89.0148 89.0637 270.3118 687.6053 688.6676 690.3933 693.5656 694.7761 695.9370 696.5339 698.9849 890.4129 891.3390 899.2786 -0.0000000 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699398 -0.401511 -0.390071 -0.401650 -0.820242 0.524634 0.522997 0.473677 0.465335 -0.905454 0.473696 -0.933354 0.476343 0.474694 0.470719 -0.896425 0.478071 -0.912334 0.462190 -0.907687 0.464120 0.456787 -0.859128 0.484444 0.478520 -0.909418 0.469666 0.461984 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3006 9.4015 9.3901 9.4017 8.8202 0.4754 0.4770 0.5263 0.5347 8.9055 0.5263 8.9334 0.5237 0.5253 0.5293 8.8964 0.5219 8.9123 0.5378 8.9077 0.5359 0.5432 8.8591 0.5156 0.5215 8.9094 0.5303 0.5380 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6994 -0.4015 -0.3901 -0.4017 -0.8202 0.5246 0.5230 0.4737 0.4653 -0.9055 0.4737 -0.9334 0.4763 0.4747 0.4707 -0.8964 0.4781 -0.9123 0.4622 -0.9077 0.4641 0.4568 -0.8591 0.4844 0.4785 -0.9094 0.4697 0.4620 3.6713 1.0033 1.0090 0.9989 1.8102 0.7427 0.7472 0.7596 0.8091 1.6655 0.7613 1.6411 0.7978 0.8016 0.7996 1.7039 0.7974 1.6374 0.7707 1.6402 0.8042 0.7879 1.7405 0.7513 0.7683 1.6433 0.8018 0.7728 3.6713 1.0033 1.0090 0.9989 1.8102 0.7427 0.7472 0.7596 0.8091 1.6655 0.7613 1.6411 0.7978 0.8016 0.7996 1.7039 0.7974 1.6374 0.7707 1.6402 0.8042 0.7879 1.7405 0.7513 0.7683 1.6433 0.8018 0.7728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9330 0.9759 0.9226 0.7687 0.4763 0.5067 0.2629 0.2352 0.7584 0.6505 0.1594 0.7594 0.6223 0.6417 0.6743 0.1535 0.1779 0.1236 0.6098 0.1394 0.1845 0.7716 0.6885 0.7581 0.1167 0.7494 0.7228 0.6622 0.7690 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 11 12 11 14 12 15 13 25 14 22 15 16 15 26 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011349105 -934.231564511938 -5.62137 5.13253 -0.48884 21.32990 -18.92348 2.40642 0.44154 -1.07959 -0.63804 2.53711 6.44882 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5621,-1.868,.0808;-.3659,-1.2073,-.7275;.1014,-3.1396,.3781;1.7983,-1.9256,-.5647;.7709,-1.1254,1.3657;1.0828,-.1236,1.2403;-.0463,-1.1248,2.0016;-1.0763,3.1586,1.2731;-.727,2.3978,-2.2717;-1.2425,-1.0692,2.8757;-1.6247,-1.9539,2.8867;1.4593,1.2392,1.0438;.5994,1.7109,.9244;-1.8788,-.5136,2.3524;1.8897,1.2557,.1654;-.9662,2.3731,.7267;-1.0651,2.6832,-.2135;-1.1862,3.132,-1.801;-2.1146,3.0264,-2.032;.0948,1.0528,-2.9823;.9748,1.0667,-2.563;-.3458,.3065,-2.5633;2.4855,.9279,-1.5261;3.3449,1.2443,-1.8246;2.5795,-.0295,-1.4531;-2.8069,.4529,1.3523;-2.1864,1.1756,1.1121;-2.875,-.0792,.5528; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 934.2403852558 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.018e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5621,-1.868,.0808;-.3659,-1.2073,-.7275;.1014,-3.1396,.3781;1.7983,-1.9256,-.5647;.7709,-1.1254,1.3657;1.0828,-.1236,1.2403;-.0463,-1.1248,2.0016;-1.0763,3.1586,1.2731;-.727,2.3978,-2.2717;-1.2425,-1.0692,2.8757;-1.6247,-1.9539,2.8867;1.4593,1.2392,1.0438;.5994,1.7109,.9244;-1.8788,-.5136,2.3524;1.8897,1.2557,.1654;-.9662,2.3731,.7267;-1.0651,2.6832,-.2135;-1.1862,3.132,-1.801;-2.1146,3.0264,-2.032;.0948,1.0528,-2.9823;.9748,1.0667,-2.563;-.3458,.3065,-2.5633;2.4855,.9279,-1.5261;3.3449,1.2443,-1.8246;2.5795,-.0295,-1.4531;-2.8069,.4529,1.3523;-2.1864,1.1756,1.1121;-2.875,-.0792,.5528; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1975 GEPOL Volume 1268.6578 GEPOL Surface-area 938.2156 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31533245 934.24038526 -1868.55571770 -3156.53402211 1287.97830440 -0.07765134 -1862.84291155 928.52757910 2.00623326 56.000027747252 56.000027747252 112.000055494505 -59.253942556218 -5.083774051262 -64.337716607479 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6831 -681.6335 -681.5845 -531.0203 -530.8597 -530.5041 -530.4769 -530.3810 -530.2203 -530.2166 -530.1606 -192.2084 -35.6784 -34.3856 -34.3246 -31.3652 -30.8447 -30.6117 -30.5156 -30.3094 -29.9906 -29.9390 -29.7691 -17.6126 -17.1915 -16.5986 -16.2874 -16.2244 -16.1745 -16.0339 -15.9818 -15.9289 -15.8691 -15.2930 -15.0037 -13.5447 -13.4029 -13.1900 -12.9475 -12.8901 -12.6187 -12.4755 -12.3689 -12.1295 -12.0875 -11.9195 -11.6344 -11.5254 -11.3278 -10.6032 -10.4165 -10.3266 -10.1821 -10.1379 -10.0731 -10.0180 2.7850 3.6040 4.1637 4.6786 5.0478 5.4171 5.8951 6.2300 6.9331 7.5367 7.6067 7.8828 8.2925 8.4665 8.7706 9.1744 9.5221 9.8890 10.3692 10.4724 11.5205 12.8726 13.8902 14.9072 21.4593 22.2546 22.6033 22.9292 23.3381 23.8886 23.9827 24.4968 24.6449 24.8360 25.1881 25.3441 25.5856 26.3498 26.6194 26.8794 27.2814 27.7142 27.8525 28.1151 28.3671 28.9902 29.4253 29.7008 30.0908 30.2807 30.6229 31.0778 31.1374 31.5695 31.8164 31.8705 32.1486 32.3598 32.6259 32.7018 32.9452 33.1433 33.4433 33.7726 33.8569 34.1257 34.7703 34.8414 35.0625 35.4839 36.1948 36.4645 36.5851 36.9392 37.3134 37.6694 38.9140 40.2155 40.9152 41.3105 42.2627 45.1469 46.0424 46.3505 47.3752 47.5581 47.6648 47.7919 47.8517 47.9130 48.0396 48.1006 48.1354 48.2751 48.3359 48.3646 48.4811 48.5573 48.6522 48.6723 48.7439 48.8239 49.0046 49.0212 49.2469 49.3778 49.8158 50.7684 51.6440 51.9152 52.3845 52.5516 53.0513 53.4220 53.8597 54.2689 54.5371 55.0805 56.8236 60.5672 65.3466 66.7956 67.2916 67.4379 68.0264 68.8613 69.1500 69.3512 69.7514 69.9102 71.0332 72.8622 73.9020 74.1561 74.7751 75.2725 75.3399 76.1982 77.0290 80.5569 82.7803 87.9824 88.9971 89.0550 270.3063 687.6004 688.6637 690.3928 693.5701 694.7790 695.9435 696.5306 698.9735 890.4096 891.3187 899.2605 -0.0000000 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699667 -0.401476 -0.390883 -0.401918 -0.819859 0.524687 0.523138 0.473663 0.465366 -0.905420 0.473616 -0.933579 0.476276 0.474752 0.470737 -0.896517 0.478111 -0.912357 0.462215 -0.907531 0.464196 0.456699 -0.858845 0.484457 0.478537 -0.909389 0.469653 0.462003 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3003 9.4015 9.3909 9.4019 8.8199 0.4753 0.4769 0.5263 0.5346 8.9054 0.5264 8.9336 0.5237 0.5252 0.5293 8.8965 0.5219 8.9124 0.5378 8.9075 0.5358 0.5433 8.8588 0.5155 0.5215 8.9094 0.5303 0.5380 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6997 -0.4015 -0.3909 -0.4019 -0.8199 0.5247 0.5231 0.4737 0.4654 -0.9054 0.4736 -0.9336 0.4763 0.4748 0.4707 -0.8965 0.4781 -0.9124 0.4622 -0.9075 0.4642 0.4567 -0.8588 0.4845 0.4785 -0.9094 0.4697 0.4620 3.6710 1.0033 1.0079 0.9985 1.8106 0.7428 0.7471 0.7596 0.8091 1.6656 0.7614 1.6409 0.7979 0.8015 0.7996 1.7037 0.7973 1.6373 0.7707 1.6404 0.8041 0.7878 1.7409 0.7512 0.7683 1.6432 0.8019 0.7727 3.6710 1.0033 1.0079 0.9985 1.8106 0.7428 0.7471 0.7596 0.8091 1.6656 0.7614 1.6409 0.7979 0.8015 0.7996 1.7037 0.7973 1.6373 0.7707 1.6404 0.8041 0.7878 1.7409 0.7512 0.7683 1.6432 0.8019 0.7727 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9336 0.9748 0.9224 0.7694 0.4764 0.5065 0.2629 0.2352 0.7584 0.6504 0.1595 0.7595 0.6223 0.6417 0.6742 0.1535 0.1778 0.1236 0.6096 0.1394 0.1846 0.7715 0.6884 0.7585 0.1168 0.7494 0.7231 0.6622 0.7690 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 11 12 11 14 12 15 13 25 14 22 15 16 15 26 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011339224 -934.231555913075 -5.63880 5.14298 -0.49582 21.37866 -18.95601 2.42264 0.41611 -1.06325 -0.64714 2.55613 6.49718 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5646,-1.8759,.0877;-.3726,-1.2295,-.7214;.1158,-3.1507,.3968;1.7997,-1.929,-.562;.77,-1.1246,1.3661;1.0807,-.1238,1.2385;-.0474,-1.1273,2.002;-1.0723,3.1702,1.2771;-.7305,2.397,-2.269;-1.2476,-1.0798,2.8713;-1.6367,-1.962,2.875;1.4569,1.2414,1.0396;.5984,1.7149,.9172;-1.8801,-.5172,2.3497;1.8881,1.2536,.1612;-.9648,2.3846,.7304;-1.0627,2.6946,-.2102;-1.1902,3.1314,-1.7987;-2.1189,3.0258,-2.0287;.0949,1.0547,-2.9818;.975,1.0681,-2.5616;-.3424,.3052,-2.5641;2.4843,.9281,-1.529;3.3409,1.2523,-1.8278;2.587,-.0286,-1.4598;-2.801,.457,1.3504;-2.1807,1.1813,1.1139;-2.8728,-.0679,.5464; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 933.5516898142 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.022e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5646,-1.8759,.0877;-.3726,-1.2295,-.7214;.1158,-3.1507,.3968;1.7997,-1.929,-.562;.77,-1.1246,1.3661;1.0807,-.1238,1.2385;-.0474,-1.1273,2.002;-1.0723,3.1702,1.2771;-.7305,2.397,-2.269;-1.2476,-1.0798,2.8713;-1.6367,-1.962,2.875;1.4569,1.2414,1.0396;.5984,1.7149,.9172;-1.8801,-.5172,2.3497;1.8881,1.2536,.1612;-.9648,2.3846,.7304;-1.0627,2.6946,-.2102;-1.1902,3.1314,-1.7987;-2.1189,3.0258,-2.0287;.0949,1.0547,-2.9818;.975,1.0681,-2.5616;-.3424,.3052,-2.5641;2.4843,.9281,-1.529;3.3409,1.2523,-1.8278;2.587,-.0286,-1.4598;-2.801,.457,1.3504;-2.1807,1.1813,1.1139;-2.8728,-.0679,.5464; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1979 GEPOL Volume 1269.5501 GEPOL Surface-area 938.8787 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31521988 933.55168981 -1867.86690969 -3155.17430115 1287.30739146 -0.07784140 -1862.83792821 928.52270833 2.00623842 56.000029706799 56.000029706799 112.000059413598 -59.253345429896 -5.083648588575 -64.336994018471 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6803 -681.6341 -681.5760 -531.0235 -530.8661 -530.5082 -530.4729 -530.3764 -530.2255 -530.2165 -530.1617 -192.2084 -35.6660 -34.3736 -34.3175 -31.3704 -30.8497 -30.6096 -30.5120 -30.3071 -29.9879 -29.9385 -29.7666 -17.6137 -17.2074 -16.5934 -16.2801 -16.2241 -16.1693 -16.0243 -15.9791 -15.9311 -15.8635 -15.2864 -14.9927 -13.5444 -13.4018 -13.1949 -12.9446 -12.8812 -12.6175 -12.4738 -12.3642 -12.1283 -12.0838 -11.9142 -11.6317 -11.5217 -11.3272 -10.6069 -10.4186 -10.3268 -10.1801 -10.1372 -10.0719 -10.0185 2.7800 3.6016 4.1624 4.6712 5.0487 5.4086 5.8899 6.2228 6.9292 7.5328 7.6046 7.8841 8.2840 8.4535 8.7682 9.1749 9.5282 9.8883 10.3653 10.4568 11.5447 12.8680 13.8670 14.8884 21.4504 22.2447 22.6051 22.9370 23.3389 23.8792 23.9841 24.4771 24.6395 24.8306 25.1866 25.3469 25.5795 26.3484 26.6281 26.8863 27.2846 27.7173 27.8501 28.1195 28.3552 28.9903 29.4119 29.7080 30.0922 30.2905 30.6334 31.0721 31.1457 31.5554 31.8164 31.8819 32.1472 32.3551 32.6217 32.6927 32.9415 33.1362 33.4457 33.7719 33.8414 34.1177 34.7671 34.8525 35.0484 35.4602 36.1980 36.4516 36.5709 36.9348 37.3023 37.6672 38.9181 40.1665 40.8691 41.2762 42.2658 45.1573 46.0086 46.3502 47.3615 47.5553 47.6617 47.7845 47.8585 47.9164 48.0347 48.1024 48.1298 48.2806 48.3423 48.3701 48.4735 48.5532 48.6577 48.6722 48.7423 48.8029 48.9824 48.9951 49.2381 49.3684 49.8049 50.7875 51.6506 51.9236 52.3905 52.5537 53.0493 53.4066 53.8663 54.2678 54.5417 55.0660 56.8067 60.6054 65.3118 66.7951 67.2575 67.4330 68.0180 68.8560 69.1360 69.3668 69.7541 69.9135 71.0721 72.8525 73.8854 74.1529 74.7784 75.2672 75.3226 76.2122 77.0116 80.5457 82.7771 87.9614 88.9761 89.0237 270.3002 687.5845 688.6508 690.3893 693.5739 694.7805 695.9290 696.5244 698.9498 890.3964 891.2846 899.2288 -0.0000000 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699913 -0.401465 -0.392580 -0.402540 -0.818605 0.524821 0.523516 0.473617 0.465397 -0.905477 0.473616 -0.934133 0.476092 0.474891 0.470751 -0.896711 0.478321 -0.912358 0.462311 -0.907377 0.464408 0.456467 -0.858218 0.484614 0.478554 -0.909382 0.469592 0.461966 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3001 9.4015 9.3926 9.4025 8.8186 0.4752 0.4765 0.5264 0.5346 8.9055 0.5264 8.9341 0.5239 0.5251 0.5292 8.8967 0.5217 8.9124 0.5377 8.9074 0.5356 0.5435 8.8582 0.5154 0.5214 8.9094 0.5304 0.5380 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6999 -0.4015 -0.3926 -0.4025 -0.8186 0.5248 0.5235 0.4736 0.4654 -0.9055 0.4736 -0.9341 0.4761 0.4749 0.4708 -0.8967 0.4783 -0.9124 0.4623 -0.9074 0.4644 0.4565 -0.8582 0.4846 0.4786 -0.9094 0.4696 0.4620 3.6709 1.0031 1.0055 0.9977 1.8122 0.7429 0.7467 0.7597 0.8090 1.6657 0.7615 1.6402 0.7981 0.8012 0.7995 1.7034 0.7970 1.6372 0.7706 1.6405 0.8038 0.7876 1.7420 0.7510 0.7680 1.6431 0.8019 0.7727 3.6709 1.0031 1.0055 0.9977 1.8122 0.7429 0.7467 0.7597 0.8090 1.6657 0.7615 1.6402 0.7981 0.8012 0.7995 1.7034 0.7970 1.6372 0.7706 1.6405 0.8038 0.7876 1.7420 0.7510 0.7680 1.6431 0.8019 0.7727 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9347 0.9723 0.9225 0.7710 0.4768 0.5063 0.2625 0.2350 0.7584 0.6503 0.1594 0.7595 0.6223 0.6418 0.6740 0.1536 0.1775 0.1237 0.6092 0.1394 0.1846 0.7714 0.6878 0.7594 0.1173 0.7493 0.7239 0.6623 0.7691 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 11 12 11 14 12 15 13 25 14 22 15 16 15 26 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011322766 -934.231600115085 -5.65921 5.16647 -0.49274 21.48443 -19.02517 2.45926 0.33409 -1.00711 -0.67303 2.59687 6.60071 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5669,-1.8873,.1037;-.3905,-1.2695,-.7048;.1415,-3.1667,.4359;1.7978,-1.9301,-.5563;.7681,-1.1212,1.3708;1.075,-.122,1.2386;-.0499,-1.1308,2.0059;-1.062,3.1925,1.282;-.7353,2.3954,-2.2622;-1.2607,-1.1013,2.8595;-1.6531,-1.9823,2.8467;1.4574,1.244,1.0285;.601,1.7241,.9166;-1.885,-.5321,2.3346;1.8778,1.2512,.1446;-.9575,2.4051,.7373;-1.0658,2.709,-.2046;-1.1954,3.1306,-1.7936;-2.1244,3.0245,-2.0219;.0933,1.0551,-2.9766;.9747,1.0677,-2.5579;-.3378,.2991,-2.5637;2.4829,.9273,-1.5381;3.3325,1.2722,-1.8351;2.607,-.0277,-1.4757;-2.7884,.4662,1.345;-2.1671,1.1931,1.119;-2.8673,-.0423,.5309; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 932.7353354473 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.029e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.039 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5669,-1.8873,.1037;-.3905,-1.2695,-.7048;.1415,-3.1667,.4359;1.7978,-1.9301,-.5563;.7681,-1.1212,1.3708;1.075,-.122,1.2386;-.0499,-1.1308,2.0059;-1.062,3.1925,1.282;-.7353,2.3954,-2.2622;-1.2607,-1.1013,2.8595;-1.6531,-1.9823,2.8467;1.4574,1.244,1.0285;.601,1.7241,.9166;-1.885,-.5321,2.3346;1.8778,1.2512,.1446;-.9575,2.4051,.7373;-1.0658,2.709,-.2046;-1.1954,3.1306,-1.7936;-2.1244,3.0245,-2.0219;.0933,1.0551,-2.9766;.9747,1.0677,-2.5579;-.3378,.2991,-2.5637;2.4829,.9273,-1.5381;3.3325,1.2722,-1.8351;2.607,-.0277,-1.4757;-2.7884,.4662,1.345;-2.1671,1.1931,1.119;-2.8673,-.0423,.5309; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1979 GEPOL Volume 1270.6816 GEPOL Surface-area 939.7676 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31503154 932.73533545 -1867.05036699 -3153.57816317 1286.52779618 -0.07817513 -1862.83212631 928.51709476 2.00624430 56.000026175295 56.000026175295 112.000052350590 -59.252903179432 -5.083578961166 -64.336482140598 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6751 -681.6313 -681.5580 -531.0275 -530.8805 -530.5106 -530.4647 -530.3611 -530.2242 -530.2177 -530.1636 -192.2044 -35.6464 -34.3593 -34.3000 -31.3818 -30.8567 -30.6056 -30.5081 -30.3018 -29.9803 -29.9382 -29.7623 -17.6127 -17.2384 -16.5877 -16.2737 -16.2237 -16.1654 -16.0097 -15.9783 -15.9373 -15.8582 -15.2733 -14.9768 -13.5447 -13.3974 -13.2015 -12.9374 -12.8655 -12.6158 -12.4660 -12.3566 -12.1255 -12.0723 -11.9070 -11.6222 -11.5138 -11.3281 -10.6141 -10.4191 -10.3199 -10.1750 -10.1352 -10.0717 -10.0203 2.7733 3.5988 4.1639 4.6585 5.0517 5.3933 5.8829 6.2103 6.9282 7.5309 7.6100 7.8957 8.2700 8.4326 8.7789 9.1929 9.5393 9.8974 10.3685 10.4238 11.5827 12.8614 13.8312 14.8596 21.4390 22.2203 22.6129 22.9413 23.3429 23.8615 23.9861 24.4463 24.6308 24.8132 25.1864 25.3527 25.5695 26.3330 26.6466 26.8925 27.2893 27.7140 27.8387 28.1208 28.3536 28.9958 29.4036 29.7061 30.0967 30.3105 30.6491 31.0523 31.1576 31.5545 31.8072 31.8896 32.1499 32.3489 32.6338 32.6777 32.9524 33.1236 33.4425 33.7696 33.8192 34.1080 34.7547 34.8868 35.0474 35.4337 36.2107 36.4260 36.5602 36.9228 37.2895 37.6769 38.9364 40.0435 40.7921 41.2079 42.2716 45.1687 45.9582 46.3452 47.3362 47.5575 47.6648 47.7760 47.8754 47.9234 48.0331 48.1017 48.1174 48.2883 48.3499 48.3744 48.4577 48.5486 48.6642 48.6719 48.7340 48.7942 48.9441 48.9763 49.2272 49.3599 49.7869 50.8036 51.6693 51.9319 52.3926 52.5708 53.0460 53.4108 53.8816 54.2835 54.5697 55.0611 56.7890 60.6654 65.2337 66.8129 67.2010 67.4564 68.0359 68.8693 69.1086 69.3814 69.7656 69.9251 71.1416 72.8243 73.8851 74.1234 74.7810 75.3150 75.3562 76.2704 77.0170 80.5487 82.7853 87.9291 88.9625 88.9764 270.2993 687.5544 688.6298 690.3982 693.6015 694.7961 695.9380 696.5221 698.9219 890.3848 891.2357 899.1774 -0.0000000 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.699569 -0.401711 -0.394972 -0.403066 -0.816906 0.525106 0.524127 0.473520 0.465505 -0.905545 0.473660 -0.935290 0.475834 0.475226 0.470868 -0.897041 0.478483 -0.912324 0.462480 -0.907283 0.464900 0.456110 -0.857111 0.485003 0.478774 -0.909367 0.469497 0.461954 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3004 9.4017 9.3950 9.4031 8.8169 0.4749 0.4759 0.5265 0.5345 8.9055 0.5263 8.9353 0.5242 0.5248 0.5291 8.8970 0.5215 8.9123 0.5375 8.9073 0.5351 0.5439 8.8571 0.5150 0.5212 8.9094 0.5305 0.5380 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6996 -0.4017 -0.3950 -0.4031 -0.8169 0.5251 0.5241 0.4735 0.4655 -0.9055 0.4737 -0.9353 0.4758 0.4752 0.4709 -0.8970 0.4785 -0.9123 0.4625 -0.9073 0.4649 0.4561 -0.8571 0.4850 0.4788 -0.9094 0.4695 0.4620 3.6718 1.0026 1.0019 0.9969 1.8142 0.7431 0.7460 0.7599 0.8090 1.6658 0.7615 1.6386 0.7984 0.8006 0.7993 1.7029 0.7966 1.6373 0.7704 1.6405 0.8033 0.7872 1.7440 0.7506 0.7672 1.6429 0.8021 0.7728 3.6718 1.0026 1.0019 0.9969 1.8142 0.7431 0.7460 0.7599 0.8090 1.6658 0.7615 1.6386 0.7984 0.8006 0.7993 1.7029 0.7966 1.6373 0.7704 1.6405 0.8033 0.7872 1.7440 0.7506 0.7672 1.6429 0.8021 0.7728 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9361 0.9686 0.9235 0.7732 0.4776 0.5058 0.2616 0.2348 0.7585 0.6503 0.1594 0.7594 0.6220 0.6421 0.6735 0.1537 0.1772 0.1239 0.6085 0.1395 0.1849 0.7712 0.6866 0.7609 0.1181 0.7488 0.7254 0.6623 0.7690 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 11 12 11 14 12 15 13 25 14 22 15 16 15 26 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011302056 -934.231626936715 -5.67620 5.18500 -0.49120 21.64970 -19.12790 2.52180 0.15054 -0.87986 -0.72932 2.67070 6.78839 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.565,-1.8824,.1018;-.387,-1.2555,-.7053;.1319,-3.1592,.428;1.7958,-1.9289,-.5567;.7693,-1.121,1.3722;1.0773,-.1217,1.2401;-.0491,-1.1286,2.0067;-1.0636,3.1866,1.2811;-.7343,2.3948,-2.2631;-1.2592,-1.0976,2.8605;-1.6475,-1.9801,2.8485;1.4585,1.2434,1.0305;.6016,1.7218,.9165;-1.8849,-.5305,2.3356;1.8811,1.2512,.1478;-.9584,2.3995,.736;-1.0635,2.705,-.2056;-1.1942,3.13,-1.7944;-2.1232,3.0234,-2.0227;.0929,1.0533,-2.9765;.9742,1.0662,-2.5581;-.3404,.2994,-2.5625;2.4837,.9279,-1.5372;3.3342,1.2693,-1.8345;2.6034,-.0273,-1.4742;-2.7909,.4637,1.3445;-2.1696,1.1898,1.1168;-2.8671,-.0488,.533; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 933.2509275829 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.026e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.565,-1.8824,.1018;-.387,-1.2555,-.7053;.1319,-3.1592,.428;1.7958,-1.9289,-.5567;.7693,-1.121,1.3722;1.0773,-.1217,1.2401;-.0491,-1.1286,2.0067;-1.0636,3.1866,1.2811;-.7343,2.3948,-2.2631;-1.2592,-1.0976,2.8605;-1.6475,-1.9801,2.8485;1.4585,1.2434,1.0305;.6016,1.7218,.9165;-1.8849,-.5305,2.3356;1.8811,1.2512,.1478;-.9584,2.3995,.736;-1.0635,2.705,-.2056;-1.1942,3.13,-1.7944;-2.1232,3.0234,-2.0227;.0929,1.0533,-2.9765;.9742,1.0662,-2.5581;-.3404,.2994,-2.5625;2.4837,.9279,-1.5372;3.3342,1.2693,-1.8345;2.6034,-.0273,-1.4742;-2.7909,.4637,1.3445;-2.1696,1.1898,1.1168;-2.8671,-.0488,.533; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1980 GEPOL Volume 1270.0465 GEPOL Surface-area 939.2419 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -934.31514081 933.25092758 -1867.56606840 -3154.59909455 1287.03302616 -0.07802575 -1862.84099462 928.52585380 2.00623492 56.000030806308 56.000030806308 112.000061612616 -59.253950179103 -5.083722952769 -64.337673131872 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6724 -681.6264 -681.5614 -531.0304 -530.8778 -530.5109 -530.4665 -530.3612 -530.2197 -530.2182 -530.1648 -192.2014 -35.6555 -34.3645 -34.3065 -31.3810 -30.8579 -30.6081 -30.5118 -30.3034 -29.9823 -29.9403 -29.7643 -17.6111 -17.2339 -16.5931 -16.2793 -16.2258 -16.1694 -16.0161 -15.9824 -15.9362 -15.8625 -15.2784 -14.9838 -13.5451 -13.3990 -13.1994 -12.9390 -12.8706 -12.6172 -12.4684 -12.3584 -12.1248 -12.0747 -11.9087 -11.6241 -11.5140 -11.3288 -10.6137 -10.4198 -10.3217 -10.1758 -10.1362 -10.0723 -10.0199 2.7761 3.6010 4.1646 4.6629 5.0529 5.3996 5.8864 6.2143 6.9333 7.5335 7.6136 7.8971 8.2800 8.4411 8.7802 9.1925 9.5409 9.8990 10.3743 10.4312 11.5736 12.8691 13.8493 14.8814 21.4404 22.2280 22.6107 22.9363 23.3436 23.8660 23.9866 24.4553 24.6328 24.8177 25.1868 25.3529 25.5716 26.3365 26.6418 26.8894 27.2856 27.7125 27.8396 28.1168 28.3532 28.9973 29.4042 29.7057 30.0964 30.3061 30.6408 31.0607 31.1546 31.5587 31.8104 31.8905 32.1494 32.3499 32.6333 32.6816 32.9557 33.1257 33.4446 33.7738 33.8270 34.1154 34.7613 34.8814 35.0570 35.4505 36.2155 36.4358 36.5688 36.9305 37.2977 37.6858 38.9297 40.0785 40.8069 41.2203 42.2703 45.1769 45.9908 46.3514 47.3427 47.5589 47.6658 47.7807 47.8724 47.9219 48.0342 48.0993 48.1181 48.2852 48.3476 48.3738 48.4633 48.5500 48.6627 48.6703 48.7379 48.8096 48.9684 48.9923 49.2293 49.3637 49.7891 50.7990 51.6684 51.9286 52.3923 52.5779 53.0486 53.4290 53.8797 54.2875 54.5651 55.0708 56.8096 60.6554 65.2530 66.8388 67.2399 67.4617 68.0406 68.8686 69.1187 69.3825 69.7758 69.9316 71.1313 72.8394 73.8985 74.1376 74.7895 75.3132 75.3690 76.2566 77.0248 80.5565 82.8006 87.9596 88.9853 89.0074 270.3209 687.5623 688.6358 690.4035 693.6003 694.7981 695.9406 696.5276 698.9318 890.4075 891.2684 899.2135 -0.0000000 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.698281 -0.401354 -0.393706 -0.402617 -0.817491 0.525087 0.524003 0.473550 0.465490 -0.905570 0.473682 -0.935026 0.475913 0.475232 0.470853 -0.896969 0.478464 -0.912356 0.462456 -0.907375 0.464834 0.456160 -0.857284 0.484992 0.478685 -0.909419 0.469564 0.461920 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3017 9.4014 9.3937 9.4026 8.8175 0.4749 0.4760 0.5265 0.5345 8.9056 0.5263 8.9350 0.5241 0.5248 0.5291 8.8970 0.5215 8.9124 0.5375 8.9074 0.5352 0.5438 8.8573 0.5150 0.5213 8.9094 0.5304 0.5381 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6983 -0.4014 -0.3937 -0.4026 -0.8175 0.5251 0.5240 0.4735 0.4655 -0.9056 0.4737 -0.9350 0.4759 0.4752 0.4709 -0.8970 0.4785 -0.9124 0.4625 -0.9074 0.4648 0.4562 -0.8573 0.4850 0.4787 -0.9094 0.4696 0.4619 3.6734 1.0031 1.0036 0.9974 1.8135 0.7430 0.7461 0.7598 0.8090 1.6657 0.7615 1.6389 0.7983 0.8007 0.7994 1.7031 0.7967 1.6373 0.7705 1.6404 0.8034 0.7873 1.7437 0.7506 0.7673 1.6429 0.8021 0.7728 3.6734 1.0031 1.0036 0.9974 1.8135 0.7430 0.7461 0.7598 0.8090 1.6657 0.7615 1.6389 0.7983 0.8007 0.7994 1.7031 0.7967 1.6373 0.7705 1.6404 0.8034 0.7873 1.7437 0.7506 0.7673 1.6429 0.8021 0.7728 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9360 0.9704 0.9240 0.7724 0.4775 0.5059 0.2617 0.2348 0.7585 0.6503 0.1594 0.7593 0.6219 0.6420 0.6736 0.1536 0.1773 0.1238 0.6087 0.1395 0.1848 0.7713 0.6867 0.7605 0.1180 0.7488 0.7252 0.6623 0.7690 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 8 19 9 10 9 13 11 12 11 14 12 15 13 25 14 22 15 16 15 26 16 17 17 18 19 20 19 21 20 22 22 23 22 24 25 26 25 27 -0.011313531 -934.231642671625 -5.65238 5.16869 -0.48369 21.58551 -19.08370 2.50181 0.17471 -0.89633 -0.72162 2.64835 6.73157 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.565,-1.8824,.1018;-.387,-1.2555,-.7053;.1319,-3.1592,.428;1.7958,-1.9289,-.5567;.7693,-1.121,1.3722;1.0773,-.1217,1.2401;-.0491,-1.1286,2.0067;-1.0636,3.1866,1.2811;-.7343,2.3948,-2.2631;-1.2592,-1.0976,2.8605;-1.6475,-1.9801,2.8485;1.4585,1.2434,1.0305;.6016,1.7218,.9165;-1.8849,-.5305,2.3356;1.8811,1.2512,.1478;-.9584,2.3995,.736;-1.0635,2.705,-.2056;-1.1942,3.13,-1.7944;-2.1232,3.0234,-2.0227;.0929,1.0533,-2.9765;.9742,1.0662,-2.5581;-.3404,.2994,-2.5625;2.4837,.9279,-1.5372;3.3342,1.2693,-1.8345;2.6034,-.0273,-1.4742;-2.7909,.4637,1.3445;-2.1696,1.1898,1.1168;-2.8671,-.0488,.533; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 933.2509275829 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.026e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.565,-1.8824,.1018;-.387,-1.2555,-.7053;.1319,-3.1592,.428;1.7958,-1.9289,-.5567;.7693,-1.121,1.3722;1.0773,-.1217,1.2401;-.0491,-1.1286,2.0067;-1.0636,3.1866,1.2811;-.7343,2.3948,-2.2631;-1.2592,-1.0976,2.8605;-1.6475,-1.9801,2.8485;1.4585,1.2434,1.0305;.6016,1.7218,.9165;-1.8849,-.5305,2.3356;1.8811,1.2512,.1478;-.9584,2.3995,.736;-1.0635,2.705,-.2056;-1.1942,3.13,-1.7944;-2.1232,3.0234,-2.0227;.0929,1.0533,-2.9765;.9742,1.0662,-2.5581;-.3404,.2994,-2.5625;2.4837,.9279,-1.5372;3.3342,1.2693,-1.8345;2.6034,-.0273,-1.4742;-2.7909,.4637,1.3445;-2.1696,1.1898,1.1168;-2.8671,-.0488,.533; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1980 GEPOL Volume 1270.0465 GEPOL Surface-area 939.2419 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31512196 933.25092758 -1867.56604954 -3154.59773159 1287.03168205 -0.07802615 -1862.83965082 928.52452886 2.00623634 56.000030805087 56.000030805087 112.000061610175 -59.253915042013 -5.083721561492 -64.337636603505 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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