Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0114,-1.5157,.8287;-2.5872,-2.2345,1.1107;-2.1867,-1.3879,-.1349;.6817,1.197,1.3221;1.2794,-.5945,-2.9564;-.2566,-1.9083,.6895;3.3421,.4764,-.7892;2.9678,.4161,.1081;-.0818,1.8358,1.0971;-.9451,1.4484,1.5233;4.0063,-.2175,-.8186;-.2095,1.8111,.0691;1.1153,-.4228,-2.0233;1.9751,-.1119,-1.6496;1.7999,.1637,1.5332;2.0718,.0507,2.451;.7012,-2.0141,.5213;.8089,-1.7549,-.4053;-2.1628,.8323,2.091;-2.2016,-.0524,1.6509;-2.9213,1.3187,1.7476;-2.2536,-1.1489,-1.8316;-1.3185,-1.1098,-2.0503;-2.5707,-.25,-1.9894;-.4041,1.7159,-1.4005;.0024,2.4834,-1.8161;.1259,.9389,-1.7044;1.4018,-.7039,1.2409; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 626.2000245276 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 2.447e-02 Time for diagonalization 0.047 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.041 sec Total time needed 0.119 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0114,-1.5157,.8287;-2.5872,-2.2345,1.1107;-2.1867,-1.3879,-.1349;.6817,1.197,1.3221;1.2794,-.5945,-2.9564;-.2566,-1.9083,.6895;3.3421,.4764,-.7892;2.9678,.4161,.1081;-.0818,1.8358,1.0971;-.9451,1.4484,1.5233;4.0063,-.2175,-.8186;-.2095,1.8111,.0691;1.1153,-.4228,-2.0233;1.9751,-.1119,-1.6496;1.7999,.1637,1.5332;2.0718,.0507,2.451;.7012,-2.0141,.5213;.8089,-1.7549,-.4053;-2.1628,.8323,2.091;-2.2016,-.0524,1.6509;-2.9213,1.3187,1.7476;-2.2536,-1.1489,-1.8316;-1.3185,-1.1098,-2.0503;-2.5707,-.25,-1.9894;-.4041,1.7159,-1.4005;.0024,2.4834,-1.8161;.1259,.9389,-1.7044;1.4018,-.7039,1.2409; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2018 GEPOL Volume 1057.3265 GEPOL Surface-area 850.0729 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04419530 626.20002453 -1313.24421982 -2179.71913561 866.47491578 -0.14405433 -1369.65757668 682.61338139 2.00649096 45.000084442246 45.000084442246 90.000168884491 -45.132820861394 -4.026392102171 -49.159212963565 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.4541 -530.7515 -530.6518 -530.6386 -530.6156 -530.6117 -530.4371 -530.3282 -530.2327 -31.9573 -30.8463 -30.7624 -30.6951 -30.5193 -30.3511 -30.1666 -30.0578 -29.8954 -17.2077 -17.1405 -16.6142 -16.4580 -16.4296 -16.3788 -16.2577 -16.1543 -16.0083 -15.8534 -13.7204 -13.4265 -13.1474 -12.7386 -12.5632 -12.4520 -12.4145 -12.1304 -11.7974 -10.6997 -10.5498 -10.4840 -10.4538 -10.3927 -10.3205 -10.1870 -10.1469 2.3903 3.7480 3.9233 4.4757 4.8344 5.0362 5.1015 6.0351 6.6491 6.9014 7.7333 8.0003 8.4620 8.6146 9.0325 9.3564 9.4565 10.0806 10.3250 20.9767 21.3779 21.9049 22.4678 22.7745 23.2489 23.3372 23.7850 24.0518 24.4866 24.7972 24.8238 25.0206 25.4518 26.0134 26.1977 26.4914 26.8597 27.0734 27.7494 28.0054 28.3256 28.4839 28.6770 29.0976 29.5829 30.2589 30.7871 31.4185 31.4504 31.7108 32.0846 32.3818 32.5790 32.8712 33.1499 33.3847 33.7034 34.0143 34.8601 34.9487 36.0336 37.0750 37.6937 39.5771 39.6365 46.3081 46.7076 46.8299 47.4112 47.5904 47.7566 47.8618 47.9591 47.9737 48.0054 48.1272 48.1284 48.1939 48.2366 48.3096 48.4233 48.4704 48.4859 48.5740 48.7308 48.7643 49.0672 49.3589 49.5861 49.7396 49.9875 50.8570 52.0076 52.4849 52.8007 53.0937 53.5365 53.8497 53.9315 54.4726 64.9618 67.4719 67.8849 68.6120 68.8735 69.2817 69.7290 69.9621 72.4168 72.8387 73.0396 74.1165 74.1857 74.4904 75.0356 75.1078 75.4325 78.3846 79.0298 686.7710 688.2847 689.3009 692.0473 693.5273 695.1838 695.6488 695.8620 698.2206 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.891026 0.477106 0.478370 0.507884 0.471081 0.464616 -0.899427 0.467079 -0.906325 0.505293 0.465407 0.505729 -0.898561 0.470291 -0.895887 0.482954 -0.919821 0.453574 -0.901549 0.482009 0.475627 -0.870558 0.468859 0.471806 -0.902938 0.476272 0.480063 0.482072 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8910 0.5229 0.5216 0.4921 0.5289 0.5354 8.8994 0.5329 8.9063 0.4947 0.5346 0.4943 8.8986 0.5297 8.8959 0.5170 8.9198 0.5464 8.9015 0.5180 0.5244 8.8706 0.5311 0.5282 8.9029 0.5237 0.5199 0.5179 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8910 0.4771 0.4784 0.5079 0.4711 0.4646 -0.8994 0.4671 -0.9063 0.5053 0.4654 0.5057 -0.8986 0.4703 -0.8959 0.4830 -0.9198 0.4536 -0.9015 0.4820 0.4756 -0.8706 0.4689 0.4718 -0.9029 0.4763 0.4801 0.4821 1.7107 0.7575 0.7933 0.7691 0.7633 0.8072 1.6512 0.7984 1.6776 0.7709 0.7682 0.7701 1.6836 0.8026 1.7111 0.7531 1.6328 0.8046 1.6710 0.7904 0.7590 1.6857 0.7750 0.7648 1.6694 0.7587 0.7952 0.7920 1.7107 0.7575 0.7933 0.7691 0.7633 0.8072 1.6512 0.7984 1.6776 0.7709 0.7682 0.7701 1.6836 0.8026 1.7111 0.7531 1.6328 0.8046 1.6710 0.7904 0.7590 1.6857 0.7750 0.7648 1.6694 0.7587 0.7952 0.7920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7559 0.6314 0.1310 0.1527 0.1586 0.5572 0.2094 0.7616 0.6762 0.6888 0.7696 0.1651 0.1099 0.5272 0.5318 0.2435 0.2372 0.6332 0.1568 0.7500 0.5998 0.7283 0.1874 0.6351 0.7587 0.7477 0.7597 0.7578 0.6315 0 1 0 2 0 5 0 19 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.011086401 -686.977321775387 0.02396 -0.31181 -0.28785 -0.41194 0.61845 0.20652 -1.37984 0.35649 -1.02336 1.08294 2.75262 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0118,-1.5147,.8276;-2.5845,-2.2357,1.1102;-2.1906,-1.3863,-.1348;.6792,1.1962,1.3216;1.2834,-.5897,-2.9551;-.2569,-1.9076,.6873;3.3482,.477,-.7891;2.9667,.4233,.1061;-.0839,1.8351,1.0954;-.9477,1.4492,1.5215;4.0033,-.2277,-.8142;-.209,1.8097,.0673;1.1185,-.4192,-2.0223;1.9784,-.1109,-1.6472;1.7993,.1649,1.5311;2.0708,.0528,2.449;.7013,-2.014,.5206;.8103,-1.755,-.4059;-2.164,.8332,2.0919;-2.1973,-.0558,1.6596;-2.9244,1.3131,1.7443;-2.2638,-1.1475,-1.8291;-1.3282,-1.1226,-2.0583;-2.5643,-.244,-1.9762;-.4025,1.7172,-1.4029;.0069,2.4841,-1.8184;.1285,.9398,-1.7043;1.4028,-.7034,1.2394; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 626.0427388968 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 2.444e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.068 sec Total time needed 0.074 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0118,-1.5147,.8276;-2.5845,-2.2357,1.1102;-2.1906,-1.3863,-.1348;.6792,1.1962,1.3216;1.2834,-.5897,-2.9551;-.2569,-1.9076,.6873;3.3482,.477,-.7891;2.9667,.4233,.1061;-.0839,1.8351,1.0954;-.9477,1.4492,1.5215;4.0033,-.2277,-.8142;-.209,1.8097,.0673;1.1185,-.4192,-2.0223;1.9784,-.1109,-1.6472;1.7993,.1649,1.5311;2.0708,.0528,2.449;.7013,-2.014,.5206;.8103,-1.755,-.4059;-2.164,.8332,2.0919;-2.1973,-.0558,1.6596;-2.9244,1.3131,1.7443;-2.2638,-1.1475,-1.8291;-1.3282,-1.1226,-2.0583;-2.5643,-.244,-1.9762;-.4025,1.7172,-1.4029;.0069,2.4841,-1.8184;.1285,.9398,-1.7043;1.4028,-.7034,1.2394; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2015 GEPOL Volume 1057.4185 GEPOL Surface-area 850.4104 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04419519 626.04273890 -1313.08693408 -2179.38912410 866.30219002 -0.14425092 -1369.65681759 682.61262241 2.00649208 45.000077754060 45.000077754060 90.000155508119 -45.132703510716 -4.026358989854 -49.159062500570 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.4524 -530.7516 -530.6549 -530.6404 -530.6132 -530.6053 -530.4343 -530.3368 -530.2334 -31.9580 -30.8494 -30.7622 -30.6936 -30.5217 -30.3465 -30.1660 -30.0550 -29.8941 -17.2058 -17.1456 -16.6121 -16.4521 -16.4256 -16.3797 -16.2552 -16.1550 -16.0051 -15.8532 -13.7189 -13.4289 -13.1497 -12.7415 -12.5605 -12.4557 -12.4157 -12.1289 -11.7989 -10.6999 -10.5488 -10.4835 -10.4554 -10.3894 -10.3174 -10.1873 -10.1463 2.3875 3.7455 3.9223 4.4698 4.8397 5.0359 5.1014 6.0339 6.6363 6.8993 7.7297 7.9959 8.4567 8.6175 9.0373 9.3602 9.4580 10.0783 10.3313 20.9653 21.3847 21.9018 22.4674 22.7537 23.2438 23.3388 23.7762 24.0415 24.4900 24.7945 24.8199 25.0268 25.4402 26.0090 26.1962 26.4878 26.8514 27.0720 27.7516 28.0045 28.3372 28.4692 28.6682 29.0973 29.5795 30.2611 30.7915 31.4228 31.4559 31.7139 32.0906 32.3794 32.5736 32.8973 33.1509 33.3842 33.7088 34.0285 34.8446 34.9292 36.0458 37.0593 37.6729 39.5755 39.6238 46.3149 46.7053 46.8303 47.4142 47.5835 47.7539 47.8597 47.9630 47.9708 48.0047 48.1245 48.1308 48.1867 48.2389 48.3084 48.4280 48.4750 48.4829 48.5738 48.7288 48.7629 49.0815 49.3324 49.5581 49.7448 49.9785 50.8331 52.0083 52.4842 52.8001 53.0823 53.5384 53.8584 53.9282 54.4629 64.9483 67.4360 67.8686 68.6011 68.8544 69.2836 69.7238 69.9609 72.4230 72.8426 73.0246 74.1210 74.2025 74.5046 75.0610 75.1145 75.4484 78.3803 79.0389 686.7687 688.2657 689.2988 692.0506 693.5318 695.1941 695.6510 695.8628 698.2249 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.891115 0.476965 0.478398 0.507875 0.471035 0.464563 -0.899495 0.467124 -0.906328 0.505351 0.465477 0.505698 -0.898428 0.470022 -0.895781 0.482970 -0.919805 0.453507 -0.901542 0.482077 0.475642 -0.870145 0.469030 0.471727 -0.903055 0.476213 0.479984 0.482035 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8911 0.5230 0.5216 0.4921 0.5290 0.5354 8.8995 0.5329 8.9063 0.4946 0.5345 0.4943 8.8984 0.5300 8.8958 0.5170 8.9198 0.5465 8.9015 0.5179 0.5244 8.8701 0.5310 0.5283 8.9031 0.5238 0.5200 0.5180 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8911 0.4770 0.4784 0.5079 0.4710 0.4646 -0.8995 0.4671 -0.9063 0.5054 0.4655 0.5057 -0.8984 0.4700 -0.8958 0.4830 -0.9198 0.4535 -0.9015 0.4821 0.4756 -0.8701 0.4690 0.4717 -0.9031 0.4762 0.4800 0.4820 1.7105 0.7576 0.7933 0.7691 0.7634 0.8072 1.6513 0.7984 1.6774 0.7709 0.7682 0.7701 1.6835 0.8029 1.7113 0.7531 1.6327 0.8047 1.6712 0.7904 0.7590 1.6864 0.7745 0.7649 1.6693 0.7588 0.7953 0.7920 1.7105 0.7576 0.7933 0.7691 0.7634 0.8072 1.6513 0.7984 1.6774 0.7709 0.7682 0.7701 1.6835 0.8029 1.7113 0.7531 1.6327 0.8047 1.6712 0.7904 0.7590 1.6864 0.7745 0.7649 1.6693 0.7588 0.7953 0.7920 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7560 0.6311 0.1311 0.1526 0.1588 0.5571 0.2095 0.7616 0.6762 0.6888 0.7694 0.1652 0.1098 0.5272 0.5318 0.2436 0.2373 0.6334 0.1574 0.7499 0.6000 0.7285 0.1873 0.6353 0.7587 0.7485 0.7595 0.7579 0.6312 0 1 0 2 0 5 0 19 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.011083547 -686.977376814174 0.03337 -0.31466 -0.28129 -0.43590 0.61693 0.18104 -1.37057 0.35605 -1.01453 1.06825 2.71528 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0102,-1.5163,.8283;-2.5775,-2.2407,1.1126;-2.1949,-1.3881,-.133;.6755,1.1983,1.3153;1.2916,-.5791,-2.9527;-.2559,-1.9063,.682;3.3621,.4753,-.7844;2.97,.4304,.1072;-.0909,1.8342,1.0912;-.9521,1.4471,1.521;3.9978,-.2494,-.8049;-.2158,1.8093,.0635;1.127,-.4124,-2.0194;1.986,-.1014,-1.6456;1.7971,.1692,1.5251;2.0676,.0593,2.4436;.7027,-2.0137,.5167;.8129,-1.7541,-.4094;-2.1668,.8295,2.0939;-2.1955,-.058,1.6591;-2.9287,1.3068,1.7472;-2.2878,-1.1439,-1.8217;-1.354,-1.1521,-2.0714;-2.552,-.2266,-1.9466;-.397,1.7187,-1.4098;.0189,2.4844,-1.8228;.1372,.9406,-1.7059;1.4018,-.6999,1.2356; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 625.7313321459 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 2.443e-02 Time for diagonalization 0.006 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 0.020 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0102,-1.5163,.8283;-2.5775,-2.2407,1.1126;-2.1949,-1.3881,-.133;.6755,1.1983,1.3153;1.2916,-.5791,-2.9527;-.2559,-1.9063,.682;3.3621,.4753,-.7844;2.97,.4304,.1072;-.0909,1.8342,1.0912;-.9521,1.4471,1.521;3.9978,-.2494,-.8049;-.2158,1.8093,.0635;1.127,-.4124,-2.0194;1.986,-.1014,-1.6456;1.7971,.1692,1.5251;2.0676,.0593,2.4436;.7027,-2.0137,.5167;.8129,-1.7541,-.4094;-2.1668,.8295,2.0939;-2.1955,-.058,1.6591;-2.9287,1.3068,1.7472;-2.2878,-1.1439,-1.8217;-1.354,-1.1521,-2.0714;-2.552,-.2266,-1.9466;-.397,1.7187,-1.4098;.0189,2.4844,-1.8228;.1372,.9406,-1.7059;1.4018,-.6999,1.2356; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2015 GEPOL Volume 1057.3818 GEPOL Surface-area 850.9839 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04417728 625.73133215 -1312.77550942 -2178.74195936 865.96644994 -0.14476737 -1369.65308602 682.60890874 2.00649753 45.000064005022 45.000064005022 90.000128010044 -45.132032503505 -4.026295019459 -49.158327522964 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4534 -530.7552 -530.6779 -530.6363 -530.6106 -530.6019 -530.4363 -530.3407 -530.2311 -31.9590 -30.8527 -30.7646 -30.6902 -30.5244 -30.3379 -30.1651 -30.0513 -29.8922 -17.2046 -17.1543 -16.6076 -16.4491 -16.4157 -16.3734 -16.2433 -16.1524 -15.9978 -15.8546 -13.7151 -13.4304 -13.1530 -12.7485 -12.5586 -12.4624 -12.4188 -12.1324 -11.8045 -10.6990 -10.5488 -10.4821 -10.4591 -10.3872 -10.3179 -10.1826 -10.1444 2.3813 3.7377 3.9213 4.4586 4.8414 5.0329 5.0978 6.0305 6.6043 6.8963 7.7311 7.9913 8.4448 8.6284 9.0477 9.3653 9.4625 10.0741 10.3375 20.9557 21.3914 21.8959 22.4598 22.7143 23.2250 23.3285 23.7700 24.0278 24.4868 24.7890 24.8179 25.0290 25.4235 26.0068 26.1888 26.4859 26.8382 27.0745 27.7599 28.0128 28.3485 28.4402 28.6508 29.1032 29.5696 30.2689 30.8062 31.4448 31.4717 31.7060 32.1004 32.3833 32.5610 32.9345 33.1531 33.3882 33.7371 34.0348 34.8130 34.8743 36.0511 36.9957 37.6397 39.5315 39.6350 46.3230 46.6958 46.8361 47.4206 47.5741 47.7494 47.8550 47.9654 47.9722 48.0037 48.1206 48.1315 48.1825 48.2400 48.3045 48.4311 48.4687 48.4877 48.5764 48.7113 48.7621 49.0947 49.2579 49.5123 49.7565 49.9640 50.8182 51.9981 52.4806 52.7860 53.0726 53.5354 53.8660 53.9140 54.4397 64.8748 67.3890 67.8726 68.6197 68.8617 69.3074 69.7122 69.9348 72.3705 72.8398 73.0172 74.1459 74.2597 74.5415 75.0253 75.1238 75.4614 78.3920 79.0229 686.7506 688.2289 689.3054 692.0631 693.5338 695.2174 695.6769 695.8701 698.2162 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.891350 0.476890 0.478533 0.507971 0.471049 0.464509 -0.899510 0.467129 -0.906388 0.505475 0.465327 0.505724 -0.898038 0.469529 -0.895574 0.483054 -0.919945 0.453355 -0.901667 0.482096 0.475594 -0.869316 0.469432 0.471773 -0.903299 0.475940 0.479759 0.481946 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8914 0.5231 0.5215 0.4920 0.5290 0.5355 8.8995 0.5329 8.9064 0.4945 0.5347 0.4943 8.8980 0.5305 8.8956 0.5169 8.9199 0.5466 8.9017 0.5179 0.5244 8.8693 0.5306 0.5282 8.9033 0.5241 0.5202 0.5181 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8914 0.4769 0.4785 0.5080 0.4710 0.4645 -0.8995 0.4671 -0.9064 0.5055 0.4653 0.5057 -0.8980 0.4695 -0.8956 0.4831 -0.9199 0.4534 -0.9017 0.4821 0.4756 -0.8693 0.4694 0.4718 -0.9033 0.4759 0.4798 0.4819 1.7103 0.7577 0.7932 0.7689 0.7634 0.8073 1.6514 0.7984 1.6773 0.7709 0.7684 0.7702 1.6837 0.8035 1.7117 0.7530 1.6325 0.8048 1.6711 0.7905 0.7591 1.6876 0.7732 0.7650 1.6691 0.7590 0.7955 0.7922 1.7103 0.7577 0.7932 0.7689 0.7634 0.8073 1.6514 0.7984 1.6773 0.7709 0.7684 0.7702 1.6837 0.8035 1.7117 0.7530 1.6325 0.8048 1.6711 0.7905 0.7591 1.6876 0.7732 0.7650 1.6691 0.7590 0.7955 0.7922 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7561 0.6303 0.1312 0.1528 0.1596 0.5570 0.2094 0.7617 0.6760 0.6887 0.7695 0.1653 0.1099 0.5270 0.5320 0.2437 0.2371 0.6341 0.1589 0.7499 0.6003 0.7287 0.1871 0.6351 0.7587 0.7500 0.7589 0.7581 0.6303 0 1 0 2 0 5 0 19 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.011077249 -686.977432817778 0.04681 -0.32174 -0.27493 -0.45837 0.61286 0.15449 -1.36243 0.35454 -1.00789 1.05608 2.68433 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0094,-1.5174,.8289;-2.5757,-2.2424,1.1139;-2.1959,-1.3891,-.1323;.6721,1.1974,1.3157;1.2942,-.5757,-2.9536;-.2555,-1.9057,.6808;3.3648,.4732,-.7817;2.9733,.4263,.1098;-.0926,1.8345,1.0894;-.9556,1.4486,1.5166;3.9999,-.2507,-.8032;-.2137,1.8099,.0613;1.1289,-.4096,-2.0202;1.989,-.1037,-1.6446;1.7963,.1713,1.5237;2.0667,.0614,2.4423;.703,-2.0128,.5149;.8128,-1.7527,-.4111;-2.1672,.8285,2.0939;-2.196,-.0603,1.6614;-2.9308,1.3039,1.7481;-2.2931,-1.143,-1.8202;-1.3607,-1.1535,-2.0689;-2.5528,-.2234,-1.9401;-.3958,1.7192,-1.4118;.0208,2.4846,-1.8241;.1389,.941,-1.7075;1.4029,-.6985,1.2335; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 625.6843698326 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 2.442e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.024 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0094,-1.5174,.8289;-2.5757,-2.2424,1.1139;-2.1959,-1.3891,-.1323;.6721,1.1974,1.3157;1.2942,-.5757,-2.9536;-.2555,-1.9057,.6808;3.3648,.4732,-.7817;2.9733,.4263,.1098;-.0926,1.8345,1.0894;-.9556,1.4486,1.5166;3.9999,-.2507,-.8032;-.2137,1.8099,.0613;1.1289,-.4096,-2.0202;1.989,-.1037,-1.6446;1.7963,.1713,1.5237;2.0667,.0614,2.4423;.703,-2.0128,.5149;.8128,-1.7527,-.4111;-2.1672,.8285,2.0939;-2.196,-.0603,1.6614;-2.9308,1.3039,1.7481;-2.2931,-1.143,-1.8202;-1.3607,-1.1535,-2.0689;-2.5528,-.2234,-1.9401;-.3958,1.7192,-1.4118;.0208,2.4846,-1.8241;.1389,.941,-1.7075;1.4029,-.6985,1.2335; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2012 GEPOL Volume 1057.2044 GEPOL Surface-area 851.0588 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04417044 625.68436983 -1312.72854027 -2178.64251876 865.91397850 -0.14483007 -1369.65593716 682.61176672 2.00649330 45.000061764751 45.000061764751 90.000123529503 -45.132447494072 -4.026342588298 -49.158790082370 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.4577 -530.7607 -530.6743 -530.6235 -530.6088 -530.6027 -530.4376 -530.3339 -530.2271 -31.9608 -30.8561 -30.7666 -30.6895 -30.5283 -30.3399 -30.1648 -30.0522 -29.8931 -17.2054 -17.1561 -16.6095 -16.4461 -16.4125 -16.3721 -16.2456 -16.1570 -16.0008 -15.8547 -13.7141 -13.4294 -13.1543 -12.7489 -12.5599 -12.4644 -12.4185 -12.1330 -11.8059 -10.6998 -10.5491 -10.4815 -10.4599 -10.3868 -10.3159 -10.1850 -10.1430 2.3825 3.7377 3.9239 4.4602 4.8419 5.0364 5.0997 6.0282 6.6084 6.8988 7.7361 7.9923 8.4456 8.6324 9.0474 9.3658 9.4625 10.0730 10.3404 20.9534 21.3879 21.8995 22.4644 22.7164 23.2311 23.3248 23.7654 24.0232 24.4862 24.7864 24.8254 25.0302 25.4247 26.0062 26.1893 26.4894 26.8413 27.0738 27.7651 28.0104 28.3497 28.4364 28.6525 29.0984 29.5674 30.2769 30.8071 31.4416 31.4721 31.7040 32.0959 32.3846 32.5614 32.9428 33.1599 33.3905 33.7418 34.0329 34.8168 34.8648 36.0365 36.9854 37.6431 39.5244 39.6380 46.3322 46.6945 46.8334 47.4251 47.5699 47.7479 47.8544 47.9642 47.9728 48.0017 48.1181 48.1313 48.1806 48.2425 48.3016 48.4313 48.4647 48.4912 48.5766 48.7134 48.7650 49.0959 49.2527 49.5143 49.7551 49.9668 50.8062 51.9959 52.4704 52.7752 53.0768 53.5331 53.8647 53.9129 54.4320 64.8903 67.4230 67.8854 68.6254 68.8687 69.3051 69.7108 69.9295 72.3943 72.8356 73.0355 74.1503 74.2515 74.5445 75.0107 75.1279 75.4698 78.3975 79.0165 686.7546 688.2315 689.3053 692.0743 693.5433 695.2211 695.6817 695.8715 698.2185 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.891345 0.476886 0.478542 0.507964 0.471076 0.464488 -0.899498 0.467132 -0.906421 0.505497 0.465169 0.505716 -0.897962 0.469513 -0.895505 0.483085 -0.919958 0.453343 -0.901664 0.482064 0.475596 -0.869115 0.469322 0.471836 -0.903324 0.475819 0.479757 0.481986 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8913 0.5231 0.5215 0.4920 0.5289 0.5355 8.8995 0.5329 8.9064 0.4945 0.5348 0.4943 8.8980 0.5305 8.8955 0.5169 8.9200 0.5467 8.9017 0.5179 0.5244 8.8691 0.5307 0.5282 8.9033 0.5242 0.5202 0.5180 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8913 0.4769 0.4785 0.5080 0.4711 0.4645 -0.8995 0.4671 -0.9064 0.5055 0.4652 0.5057 -0.8980 0.4695 -0.8955 0.4831 -0.9200 0.4533 -0.9017 0.4821 0.4756 -0.8691 0.4693 0.4718 -0.9033 0.4758 0.4798 0.4820 1.7103 0.7577 0.7932 0.7689 0.7633 0.8073 1.6513 0.7984 1.6772 0.7709 0.7685 0.7703 1.6838 0.8035 1.7119 0.7530 1.6324 0.8048 1.6711 0.7905 0.7591 1.6879 0.7731 0.7650 1.6691 0.7591 0.7955 0.7922 1.7103 0.7577 0.7932 0.7689 0.7633 0.8073 1.6513 0.7984 1.6772 0.7709 0.7685 0.7703 1.6838 0.8035 1.7119 0.7530 1.6324 0.8048 1.6711 0.7905 0.7591 1.6879 0.7731 0.7650 1.6691 0.7591 0.7955 0.7922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7561 0.6302 0.1313 0.1528 0.1597 0.5570 0.2095 0.7616 0.6760 0.6887 0.7697 0.1651 0.1100 0.5270 0.5320 0.2437 0.2372 0.6343 0.1592 0.7498 0.6004 0.7287 0.1871 0.6351 0.7587 0.7503 0.7589 0.7583 0.6300 0 1 0 2 0 5 0 19 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.011074754 -686.977447395690 0.04991 -0.32315 -0.27324 -0.46664 0.61163 0.14498 -1.35497 0.35461 -1.00036 1.04709 2.66149 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0094,-1.5174,.8289;-2.5757,-2.2424,1.1139;-2.1959,-1.3891,-.1323;.6721,1.1974,1.3157;1.2942,-.5757,-2.9536;-.2555,-1.9057,.6808;3.3648,.4732,-.7817;2.9733,.4263,.1098;-.0926,1.8345,1.0894;-.9556,1.4486,1.5166;3.9999,-.2507,-.8032;-.2137,1.8099,.0613;1.1289,-.4096,-2.0202;1.989,-.1037,-1.6446;1.7963,.1713,1.5237;2.0667,.0614,2.4423;.703,-2.0128,.5149;.8128,-1.7527,-.4111;-2.1672,.8285,2.0939;-2.196,-.0603,1.6614;-2.9308,1.3039,1.7481;-2.2931,-1.143,-1.8202;-1.3607,-1.1535,-2.0689;-2.5528,-.2234,-1.9401;-.3958,1.7192,-1.4118;.0208,2.4846,-1.8241;.1389,.941,-1.7075;1.4029,-.6985,1.2335; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 625.6843698326 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 2.442e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.036 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.0094,-1.5174,.8289;-2.5757,-2.2424,1.1139;-2.1959,-1.3891,-.1323;.6721,1.1974,1.3157;1.2942,-.5757,-2.9536;-.2555,-1.9057,.6808;3.3648,.4732,-.7817;2.9733,.4263,.1098;-.0926,1.8345,1.0894;-.9556,1.4486,1.5166;3.9999,-.2507,-.8032;-.2137,1.8099,.0613;1.1289,-.4096,-2.0202;1.989,-.1037,-1.6446;1.7963,.1713,1.5237;2.0667,.0614,2.4423;.703,-2.0128,.5149;.8128,-1.7527,-.4111;-2.1672,.8285,2.0939;-2.196,-.0603,1.6614;-2.9308,1.3039,1.7481;-2.2931,-1.143,-1.8202;-1.3607,-1.1535,-2.0689;-2.5528,-.2234,-1.9401;-.3958,1.7192,-1.4118;.0208,2.4846,-1.8241;.1389,.941,-1.7075;1.4029,-.6985,1.2335; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2012 GEPOL Volume 1057.2044 GEPOL Surface-area 851.0588 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.04417476 625.68436983 -1312.72854459 -2178.64279321 865.91424861 -0.14481607 -1369.65601205 682.61183729 2.00649320 45.000061759275 45.000061759275 90.000123518549 -45.132496626752 -4.026344701950 -49.158841328702 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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46.8345 47.4244 47.5707 47.7475 47.8543 47.9636 47.9716 48.0017 48.1193 48.1310 48.1810 48.2417 48.3024 48.4312 48.4653 48.4907 48.5764 48.7133 48.7654 49.0973 49.2537 49.5140 49.7563 49.9667 50.8067 51.9953 52.4704 52.7754 53.0767 53.5325 53.8650 53.9124 54.4320 64.8924 67.4245 67.8855 68.6244 68.8676 69.3046 69.7104 69.9293 72.3965 72.8360 73.0375 74.1495 74.2510 74.5437 75.0109 75.1274 75.4692 78.3983 79.0170 686.7563 688.2342 689.3040 692.0756 693.5431 695.2195 695.6798 695.8705 698.2211 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.891373 0.476899 0.478529 0.507928 0.471088 0.464510 -0.899440 0.467108 -0.906371 0.505454 0.465114 0.505710 -0.897965 0.469508 -0.895485 0.483100 -0.919979 0.453341 -0.901687 0.482090 0.475608 -0.868980 0.469305 0.471771 -0.903395 0.475807 0.479809 0.481995 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 O H H H H H O H O H H H O H 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