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:-2.0999,1.8755,-3.3777;-2.1219,1.3895,-4.2096;-3.0209,1.8989,-3.0912;1.1958,1.2847,.3902;-1.4089,-1.0132,-.7409;2.3076,-2.3957,1.5714;-.6395,-1.4314,2.1764;-1.0417,-1.6166,1.2868;.2968,1.7669,.338;-.2206,1.5711,1.2115;-1.0736,-2.0281,2.7955;-.2024,1.2965,-.4418;-1.6749,-1.8175,-.2474;-2.6334,-1.7516,-.1693;2.4473,.3951,.2842;2.3655,-.3512,.9467;2.0828,-1.5618,2.0069;1.1037,-1.5801,2.0963;-.9744,1.2136,2.4518;-.9135,.227,2.4494;-.4491,1.4963,3.2092;1.646,-.5451,-2.2571;1.55,-1.5015,-2.1669;2.0697,-.262,-1.4239;-.745,.4548,-1.5335;-1.235,.954,-2.2335;.0808,.09,-1.9404;3.2712,.8548,.4835; 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 608.5312088243 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 2.505e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.110 sec Total time needed 0.169 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:-2.0999,1.8755,-3.3777;-2.1219,1.3895,-4.2096;-3.0209,1.8989,-3.0912;1.1958,1.2847,.3902;-1.4089,-1.0132,-.7409;2.3076,-2.3957,1.5714;-.6395,-1.4314,2.1764;-1.0417,-1.6166,1.2868;.2968,1.7669,.338;-.2206,1.5711,1.2115;-1.0736,-2.0281,2.7955;-.2024,1.2965,-.4418;-1.6749,-1.8175,-.2474;-2.6334,-1.7516,-.1693;2.4473,.3951,.2842;2.3655,-.3512,.9467;2.0828,-1.5618,2.0069;1.1037,-1.5801,2.0963;-.9744,1.2136,2.4518;-.9135,.227,2.4494;-.4491,1.4963,3.2092;1.646,-.5451,-2.2571;1.55,-1.5015,-2.1669;2.0697,-.262,-1.4239;-.745,.4548,-1.5335;-1.235,.954,-2.2335;.0808,.09,-1.9404;3.2712,.8548,.4835; 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 2009 GEPOL Volume 1047.0933 GEPOL Surface-area 844.2743 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.04417290 608.53120882 -1295.57538173 -2145.38078031 849.80539858 -0.14090988 -1369.62636610 682.58219319 2.00653691 44.999922885158 44.999922885158 89.999845770315 -45.132144651162 -4.028480318975 -49.160624970136 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 -531.4863 -530.7126 -530.6549 -530.5920 -530.5529 -530.5285 -530.3451 -530.3110 -530.2951 -31.9776 -30.7523 -30.7377 -30.6846 -30.4511 -30.3228 -30.0763 -29.9982 -29.8376 -17.2980 -17.0441 -16.5426 -16.4627 -16.4332 -16.2204 -16.2054 -16.0924 -16.0489 -15.9373 -13.8577 -13.4066 -13.1859 -12.7797 -12.5643 -12.5188 -12.1341 -12.0280 -11.6479 -10.6853 -10.5631 -10.4803 -10.4295 -10.3288 -10.2330 -10.1954 -10.1417 2.7972 3.7061 3.9663 4.4287 4.6273 5.0219 5.3468 6.0533 6.1735 7.3213 7.6908 7.8625 8.5582 8.7998 9.3161 9.4449 9.7718 10.0956 10.3034 20.5078 21.4715 21.8442 22.6122 22.8263 23.3877 23.4753 23.7916 24.2061 24.3257 24.5457 25.1345 25.5644 25.8003 26.1500 26.3118 26.4706 26.7491 26.9094 27.2551 27.4398 27.7840 28.1895 28.6376 28.8963 30.2125 30.7093 31.0979 31.2493 31.5463 31.6460 31.7274 32.0288 32.2226 32.6909 33.1620 33.3688 33.6326 33.7452 34.5022 34.5834 35.4156 36.9908 38.0044 38.6270 39.9820 46.1418 46.7592 46.8570 47.5018 47.6406 47.8621 47.9496 47.9931 48.0000 48.0823 48.1227 48.2055 48.2689 48.2825 48.2978 48.3467 48.5326 48.5589 48.6262 48.6774 48.8301 48.9420 48.9992 49.2996 49.6212 50.3308 50.5901 51.7714 52.5342 52.9424 53.1798 53.4689 53.6805 53.9260 54.9170 64.9943 67.2229 67.8878 68.6065 68.9021 69.5580 69.7895 71.6397 72.3031 72.8825 73.2066 73.5180 74.1153 74.2803 75.5676 75.9112 76.0323 77.8827 78.6632 686.6894 688.6268 689.6589 691.9617 692.6782 695.4718 695.7787 696.2319 698.2627 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 -0.865233 0.475171 0.475366 0.506541 0.470638 0.465520 -0.895814 0.479531 -0.903709 0.505272 0.475616 0.509162 -0.907062 0.465051 -0.897790 0.484902 -0.907956 0.471870 -0.901128 0.479505 0.474961 -0.898920 0.465167 0.467026 -0.934570 0.482767 0.476582 0.481532 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 8.8652 0.5248 0.5246 0.4935 0.5294 0.5345 8.8958 0.5205 8.9037 0.4947 0.5244 0.4908 8.9071 0.5349 8.8978 0.5151 8.9080 0.5281 8.9011 0.5205 0.5250 8.8989 0.5348 0.5330 8.9346 0.5172 0.5234 0.5185 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 -0.8652 0.4752 0.4754 0.5065 0.4706 0.4655 -0.8958 0.4795 -0.9037 0.5053 0.4756 0.5092 -0.9071 0.4651 -0.8978 0.4849 -0.9080 0.4719 -0.9011 0.4795 0.4750 -0.8989 0.4652 0.4670 -0.9346 0.4828 0.4766 0.4815 1.6945 0.7586 0.7582 0.7695 0.7985 0.7680 1.7049 0.7945 1.6828 0.7725 0.7588 0.7642 1.6444 0.7685 1.7084 0.7900 1.6466 0.7990 1.6712 0.7932 0.7596 1.6524 0.7683 0.7990 1.6731 0.7944 0.7960 0.7539 1.6945 0.7586 0.7582 0.7695 0.7985 0.7680 1.7049 0.7945 1.6828 0.7725 0.7588 0.7642 1.6444 0.7685 1.7084 0.7900 1.6466 0.7990 1.6712 0.7932 0.7596 1.6524 0.7683 0.7990 1.6731 0.7944 0.7960 0.7539 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7597 0.7595 0.1634 0.5588 0.2080 0.6704 0.1267 0.7685 0.6154 0.7569 0.1381 0.1530 0.1764 0.5310 0.5316 0.2410 0.2331 0.7692 0.5982 0.1092 0.7511 0.1884 0.6598 0.6376 0.7596 0.7694 0.6888 0.1675 0.6275 0.6258 0 1 0 2 0 25 3 8 3 14 4 12 4 24 5 16 6 7 6 10 6 17 6 19 7 12 8 9 8 11 9 18 11 24 12 13 14 15 14 23 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010337544 -686.976110355118 -0.90377 -0.04153 -0.94530 -1.80041 0.65516 -1.14525 0.29556 0.08086 0.37643 1.53196 3.89392 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:-2.0976,1.8739,-3.3771;-2.1208,1.3798,-4.2033;-3.0166,1.8964,-3.0891;1.1964,1.2864,.3852;-1.415,-1.0119,-.742;2.3037,-2.3878,1.5641;-.6391,-1.431,2.1739;-1.0388,-1.6184,1.2841;.2956,1.7659,.3366;-.2151,1.5701,1.2142;-1.0738,-2.0269,2.7931;-.2064,1.2908,-.4378;-1.6776,-1.8156,-.2484;-2.634,-1.7475,-.1627;2.4459,.3925,.2884;2.3631,-.3492,.9531;2.0819,-1.5623,2.008;1.1035,-1.5792,2.095;-.9727,1.213,2.4502;-.9135,.2265,2.4468;-.4463,1.4943,3.2071;1.6482,-.5417,-2.2579;1.5503,-1.4956,-2.1686;2.0696,-.2615,-1.4241;-.7463,.4531,-1.5353;-1.2319,.9571,-2.2339;.0802,.0898,-1.9412;3.2697,.8518,.4862; 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 608.8168041718 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 2.499e-02 Time for diagonalization 0.005 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 0.017 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:-2.0976,1.8739,-3.3771;-2.1208,1.3798,-4.2033;-3.0166,1.8964,-3.0891;1.1964,1.2864,.3852;-1.415,-1.0119,-.742;2.3037,-2.3878,1.5641;-.6391,-1.431,2.1739;-1.0388,-1.6184,1.2841;.2956,1.7659,.3366;-.2151,1.5701,1.2142;-1.0738,-2.0269,2.7931;-.2064,1.2908,-.4378;-1.6776,-1.8156,-.2484;-2.634,-1.7475,-.1627;2.4459,.3925,.2884;2.3631,-.3492,.9531;2.0819,-1.5623,2.008;1.1035,-1.5792,2.095;-.9727,1.213,2.4502;-.9135,.2265,2.4468;-.4463,1.4943,3.2071;1.6482,-.5417,-2.2579;1.5503,-1.4956,-2.1686;2.0696,-.2615,-1.4241;-.7463,.4531,-1.5353;-1.2319,.9571,-2.2339;.0802,.0898,-1.9412;3.2697,.8518,.4862; 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 2008 GEPOL Volume 1046.3758 GEPOL Surface-area 843.6268 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04432712 608.81680417 -1295.86113129 -2145.91282732 850.05169603 -0.14115857 -1369.67228153 682.62795441 2.00646966 44.999930625591 44.999930625591 89.999861251183 -45.137236686199 -4.028901291171 -49.166137977370 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 -531.4858 -530.7112 -530.6610 -530.5958 -530.5565 -530.5251 -530.3482 -530.3132 -530.2990 -31.9814 -30.7689 -30.7520 -30.7034 -30.4686 -30.3406 -30.0999 -30.0149 -29.8558 -17.2968 -17.0453 -16.5496 -16.4720 -16.4417 -16.2355 -16.2138 -16.1183 -16.0727 -15.9533 -13.8633 -13.4133 -13.1957 -12.7872 -12.5769 -12.5276 -12.1443 -12.0381 -11.6574 -10.6886 -10.5676 -10.4867 -10.4343 -10.3322 -10.2427 -10.2030 -10.1461 2.8037 3.7155 3.9729 4.4414 4.6438 5.0354 5.3629 6.0644 6.1829 7.3307 7.6973 7.8781 8.5755 8.8106 9.3339 9.4555 9.7814 10.1186 10.3140 20.4996 21.4647 21.8388 22.5998 22.8260 23.3858 23.4758 23.8014 24.2061 24.3363 24.5517 25.1336 25.5694 25.8037 26.1431 26.3109 26.4930 26.7677 26.9297 27.2852 27.4465 27.7925 28.2004 28.6402 28.9036 30.2210 30.7372 31.1004 31.2818 31.5781 31.6379 31.7396 32.0203 32.2200 32.7003 33.1718 33.3734 33.6373 33.7564 34.5071 34.6019 35.4259 37.0052 38.0227 38.6560 40.0151 46.1492 46.7558 46.8535 47.4963 47.6313 47.8502 47.9406 47.9830 47.9933 48.0674 48.1152 48.1944 48.2590 48.2708 48.2867 48.3407 48.5310 48.5490 48.6093 48.6690 48.8225 48.9376 48.9941 49.3001 49.6163 50.3117 50.5827 51.7588 52.5262 52.9453 53.1952 53.4628 53.6919 53.9322 54.9280 65.0211 67.2638 67.9317 68.6757 68.9430 69.6040 69.8124 71.6393 72.3412 72.9073 73.2603 73.5743 74.2119 74.3144 75.6363 75.9746 76.1225 77.9080 78.6916 686.7048 688.6436 689.6859 691.9759 692.6840 695.5087 695.7867 696.2451 698.2740 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 -0.865263 0.475290 0.475412 0.506647 0.470815 0.465468 -0.895833 0.479654 -0.903689 0.505226 0.475690 0.509159 -0.907255 0.465068 -0.898123 0.484989 -0.908256 0.472094 -0.901072 0.479617 0.475057 -0.898952 0.465161 0.467069 -0.934834 0.482907 0.476479 0.481473 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 8.8653 0.5247 0.5246 0.4934 0.5292 0.5345 8.8958 0.5203 8.9037 0.4948 0.5243 0.4908 8.9073 0.5349 8.8981 0.5150 8.9083 0.5279 8.9011 0.5204 0.5249 8.8990 0.5348 0.5329 8.9348 0.5171 0.5235 0.5185 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 -0.8653 0.4753 0.4754 0.5066 0.4708 0.4655 -0.8958 0.4797 -0.9037 0.5052 0.4757 0.5092 -0.9073 0.4651 -0.8981 0.4850 -0.9083 0.4721 -0.9011 0.4796 0.4751 -0.8990 0.4652 0.4671 -0.9348 0.4829 0.4765 0.4815 1.6946 0.7585 0.7581 0.7694 0.7983 0.7680 1.7050 0.7944 1.6829 0.7725 0.7587 0.7642 1.6442 0.7684 1.7076 0.7900 1.6463 0.7988 1.6714 0.7931 0.7595 1.6523 0.7682 0.7990 1.6726 0.7943 0.7961 0.7539 1.6946 0.7585 0.7581 0.7694 0.7983 0.7680 1.7050 0.7944 1.6829 0.7725 0.7587 0.7642 1.6442 0.7684 1.7076 0.7900 1.6463 0.7988 1.6714 0.7931 0.7595 1.6523 0.7682 0.7990 1.6726 0.7943 0.7961 0.7539 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7596 0.7595 0.1637 0.5590 0.2077 0.6705 0.1266 0.7685 0.6155 0.7568 0.1381 0.1531 0.1762 0.5305 0.5320 0.2415 0.2327 0.7692 0.5983 0.1088 0.7512 0.1884 0.6597 0.6374 0.7595 0.7695 0.6893 0.1671 0.6271 0.6264 0 1 0 2 0 25 3 8 3 14 4 12 4 24 5 16 6 7 6 10 6 17 6 19 7 12 8 9 8 11 9 18 11 24 12 13 14 15 14 23 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010347827 -686.976281525115 -0.90139 -0.04443 -0.94582 -1.79419 0.65465 -1.13954 0.30390 0.08292 0.38681 1.53061 3.89049 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:-2.0928,1.8693,-3.3739;-2.1161,1.3684,-4.1955;-3.0109,1.8928,-3.0864;1.1919,1.278,.3962;-1.4201,-1.0132,-.7435;2.3004,-2.3812,1.5607;-.6387,-1.432,2.1705;-1.043,-1.6163,1.2826;.2967,1.7662,.3365;-.2274,1.5723,1.2075;-1.0737,-2.0266,2.7906;-.1982,1.2973,-.4451;-1.6836,-1.8144,-.2481;-2.6384,-1.741,-.1577;2.4455,.3925,.2921;2.3637,-.354,.9491;2.0801,-1.5606,2.0087;1.1023,-1.5772,2.0947;-.9679,1.2105,2.4497;-.9077,.2241,2.4452;-.4365,1.4924,3.2028;1.6501,-.5359,-2.2613;1.553,-1.4882,-2.1712;2.0712,-.256,-1.4284;-.7476,.4507,-1.5331;-1.2358,.9536,-2.2301;.0779,.0897,-1.9418;3.2682,.8512,.494; 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 609.1114058718 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 2.495e-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 0.047 sec Total time needed 0.054 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:-2.0928,1.8693,-3.3739;-2.1161,1.3684,-4.1955;-3.0109,1.8928,-3.0864;1.1919,1.278,.3962;-1.4201,-1.0132,-.7435;2.3004,-2.3812,1.5607;-.6387,-1.432,2.1705;-1.043,-1.6163,1.2826;.2967,1.7662,.3365;-.2274,1.5723,1.2075;-1.0737,-2.0266,2.7906;-.1982,1.2973,-.4451;-1.6836,-1.8144,-.2481;-2.6384,-1.741,-.1577;2.4455,.3925,.2921;2.3637,-.354,.9491;2.0801,-1.5606,2.0087;1.1023,-1.5772,2.0947;-.9679,1.2105,2.4497;-.9077,.2241,2.4452;-.4365,1.4924,3.2028;1.6501,-.5359,-2.2613;1.553,-1.4882,-2.1712;2.0712,-.256,-1.4284;-.7476,.4507,-1.5331;-1.2358,.9536,-2.2301;.0779,.0897,-1.9418;3.2682,.8512,.494; 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 2008 GEPOL Volume 1045.5183 GEPOL Surface-area 842.9642 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04432256 609.11140587 -1296.15572843 -2146.46103271 850.30530428 -0.14129242 -1369.68902700 682.64470444 2.00644496 44.999917778667 44.999917778667 89.999835557334 -45.139962234063 -4.029222878048 -49.169185112111 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 -531.4816 -530.6960 -530.6577 -530.5941 -530.5538 -530.5160 -530.3356 -530.2923 -530.2882 -31.9822 -30.7793 -30.7599 -30.7094 -30.4755 -30.3468 -30.1074 -30.0205 -29.8614 -17.2950 -17.0432 -16.5513 -16.4733 -16.4468 -16.2428 -16.2181 -16.1300 -16.0799 -15.9603 -13.8639 -13.4184 -13.1995 -12.7899 -12.5809 -12.5287 -12.1493 -12.0398 -11.6586 -10.6863 -10.5638 -10.4850 -10.4342 -10.3315 -10.2404 -10.2018 -10.1467 2.8124 3.7240 3.9802 4.4529 4.6578 5.0475 5.3753 6.0779 6.1892 7.3482 7.7027 7.8901 8.5911 8.8265 9.3563 9.4684 9.8023 10.1384 10.3282 20.5052 21.4598 21.8418 22.5895 22.8105 23.3854 23.4823 23.7934 24.2055 24.3419 24.5722 25.1336 25.5651 25.8162 26.1447 26.3133 26.5098 26.7933 26.9401 27.2901 27.4437 27.8118 28.2077 28.6454 28.9166 30.2080 30.7750 31.1125 31.2988 31.5877 31.6485 31.7562 32.0382 32.2321 32.7318 33.1943 33.3829 33.6418 33.7895 34.5350 34.6250 35.4503 37.0157 38.0352 38.6654 39.9818 46.1624 46.7594 46.8580 47.4982 47.6272 47.8478 47.9410 47.9794 47.9947 48.0696 48.1091 48.1947 48.2550 48.2638 48.2796 48.3366 48.5305 48.5479 48.6087 48.6765 48.8230 48.9417 49.0012 49.2928 49.6032 50.3203 50.5730 51.7659 52.5355 52.9436 53.2033 53.4737 53.6823 53.9317 54.9210 65.0438 67.2656 67.9680 68.7316 68.9748 69.6046 69.8329 71.6644 72.3681 72.9214 73.3089 73.6193 74.2655 74.3561 75.7272 76.0350 76.2301 77.9734 78.6745 686.7305 688.6745 689.7169 692.0059 692.6980 695.5282 695.8199 696.2758 698.2904 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 -0.864912 0.475310 0.475505 0.506342 0.470789 0.465386 -0.895883 0.479710 -0.903835 0.505510 0.475734 0.508811 -0.907088 0.464964 -0.898096 0.484988 -0.908107 0.472087 -0.901173 0.479832 0.475114 -0.898424 0.465096 0.466695 -0.934807 0.482983 0.476201 0.481267 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 8.8649 0.5247 0.5245 0.4937 0.5292 0.5346 8.8959 0.5203 8.9038 0.4945 0.5243 0.4912 8.9071 0.5350 8.8981 0.5150 8.9081 0.5279 8.9012 0.5202 0.5249 8.8984 0.5349 0.5333 8.9348 0.5170 0.5238 0.5187 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 -0.8649 0.4753 0.4755 0.5063 0.4708 0.4654 -0.8959 0.4797 -0.9038 0.5055 0.4757 0.5088 -0.9071 0.4650 -0.8981 0.4850 -0.9081 0.4721 -0.9012 0.4798 0.4751 -0.8984 0.4651 0.4667 -0.9348 0.4830 0.4762 0.4813 1.6955 0.7584 0.7580 0.7696 0.7985 0.7679 1.7050 0.7944 1.6827 0.7720 0.7587 0.7649 1.6446 0.7685 1.7072 0.7902 1.6467 0.7989 1.6712 0.7929 0.7595 1.6528 0.7682 0.7993 1.6729 0.7943 0.7963 0.7541 1.6955 0.7584 0.7580 0.7696 0.7985 0.7679 1.7050 0.7944 1.6827 0.7720 0.7587 0.7649 1.6446 0.7685 1.7072 0.7902 1.6467 0.7989 1.6712 0.7929 0.7595 1.6528 0.7682 0.7993 1.6729 0.7943 0.7963 0.7541 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7596 0.7594 0.1646 0.5588 0.2081 0.6705 0.1268 0.7686 0.6152 0.7568 0.1380 0.1535 0.1766 0.5299 0.5326 0.2418 0.2328 0.7693 0.5982 0.1080 0.7515 0.1887 0.6599 0.6368 0.7594 0.7696 0.6905 0.1665 0.6263 0.6273 0 1 0 2 0 25 3 8 3 14 4 12 4 24 5 16 6 7 6 10 6 17 6 19 7 12 8 9 8 11 9 18 11 24 12 13 14 15 14 23 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010357216 -686.976277463380 -0.91045 -0.04895 -0.95941 -1.79123 0.65329 -1.13794 0.29721 0.08256 0.37977 1.53610 3.90445 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:-2.0918,1.8683,-3.3738;-2.1153,1.3637,-4.1934;-3.01,1.8919,-3.0852;1.1935,1.2818,.3916;-1.4214,-1.0135,-.7438;2.2995,-2.3814,1.5574;-.6392,-1.432,2.1697;-1.0432,-1.6164,1.2816;.2961,1.7663,.336;-.2222,1.5707,1.2103;-1.0743,-2.0264,2.7899;-.2012,1.2945,-.4421;-1.6866,-1.8143,-.2481;-2.6412,-1.7381,-.1556;2.4455,.3932,.2933;2.3619,-.3514,.9528;2.0796,-1.5617,2.0092;1.1016,-1.5776,2.0953;-.9671,1.2104,2.449;-.9076,.2238,2.4441;-.4357,1.4915,3.2025;1.6516,-.5342,-2.2629;1.5544,-1.4871,-2.1731;2.072,-.2545,-1.4295;-.7476,.4496,-1.5336;-1.2355,.9538,-2.2303;.0785,.0901,-1.9423;3.2682,.8519,.4954; 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 609.0666612052 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 2.491e-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 0.029 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:-2.0918,1.8683,-3.3738;-2.1153,1.3637,-4.1934;-3.01,1.8919,-3.0852;1.1935,1.2818,.3916;-1.4214,-1.0135,-.7438;2.2995,-2.3814,1.5574;-.6392,-1.432,2.1697;-1.0432,-1.6164,1.2816;.2961,1.7663,.336;-.2222,1.5707,1.2103;-1.0743,-2.0264,2.7899;-.2012,1.2945,-.4421;-1.6866,-1.8143,-.2481;-2.6412,-1.7381,-.1556;2.4455,.3932,.2933;2.3619,-.3514,.9528;2.0796,-1.5617,2.0092;1.1016,-1.5776,2.0953;-.9671,1.2104,2.449;-.9076,.2238,2.4441;-.4357,1.4915,3.2025;1.6516,-.5342,-2.2629;1.5544,-1.4871,-2.1731;2.072,-.2545,-1.4295;-.7476,.4496,-1.5336;-1.2355,.9538,-2.2303;.0785,.0901,-1.9423;3.2682,.8519,.4954; 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 2009 GEPOL Volume 1045.7082 GEPOL Surface-area 843.1835 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04427295 609.06666121 -1296.11093415 -2146.37217468 850.26124052 -0.14146921 -1369.68398704 682.63971410 2.00645225 44.999922938716 44.999922938716 89.999845877432 -45.139447991203 -4.029168361099 -49.168616352303 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 -531.4789 -530.6975 -530.6587 -530.5989 -530.5575 -530.5120 -530.3370 -530.2918 -530.2885 -31.9815 -30.7776 -30.7585 -30.7065 -30.4721 -30.3447 -30.1024 -30.0176 -29.8575 -17.2919 -17.0426 -16.5483 -16.4697 -16.4458 -16.2408 -16.2188 -16.1244 -16.0757 -15.9581 -13.8631 -13.4186 -13.1983 -12.7878 -12.5806 -12.5289 -12.1485 -12.0397 -11.6586 -10.6854 -10.5639 -10.4849 -10.4347 -10.3310 -10.2380 -10.1999 -10.1451 2.8107 3.7222 3.9776 4.4516 4.6560 5.0438 5.3722 6.0772 6.1862 7.3467 7.6975 7.8875 8.5892 8.8249 9.3525 9.4684 9.8023 10.1377 10.3312 20.5017 21.4587 21.8413 22.5868 22.8132 23.3869 23.4808 23.7980 24.2082 24.3417 24.5659 25.1347 25.5670 25.8124 26.1436 26.3102 26.5031 26.7905 26.9411 27.2924 27.4493 27.8088 28.2072 28.6428 28.9180 30.2048 30.7722 31.1100 31.3023 31.5907 31.6424 31.7562 32.0335 32.2274 32.7268 33.1866 33.3825 33.6365 33.7837 34.5319 34.6228 35.4475 37.0132 38.0374 38.6755 40.0060 46.1625 46.7597 46.8553 47.4966 47.6266 47.8463 47.9400 47.9810 47.9949 48.0686 48.1118 48.1949 48.2576 48.2640 48.2832 48.3369 48.5321 48.5498 48.6105 48.6775 48.8254 48.9444 49.0023 49.2978 49.6040 50.3135 50.5743 51.7616 52.5304 52.9455 53.2094 53.4650 53.6854 53.9350 54.9245 65.0315 67.2414 67.9600 68.7127 68.9669 69.6040 69.8245 71.6510 72.3564 72.9197 73.2970 73.6143 74.2712 74.3562 75.7301 76.0314 76.2125 77.9847 78.6929 686.7282 688.6734 689.7200 691.9977 692.6958 695.5358 695.8185 696.2805 698.2964 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 -0.864870 0.475358 0.475554 0.506325 0.470804 0.465468 -0.895897 0.479714 -0.903862 0.505501 0.475765 0.508808 -0.907127 0.464996 -0.898186 0.484927 -0.908159 0.472105 -0.901154 0.479870 0.475164 -0.898431 0.465151 0.466690 -0.934874 0.482976 0.476127 0.481256 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 8.8649 0.5246 0.5244 0.4937 0.5292 0.5345 8.8959 0.5203 8.9039 0.4945 0.5242 0.4912 8.9071 0.5350 8.8982 0.5151 8.9082 0.5279 8.9012 0.5201 0.5248 8.8984 0.5348 0.5333 8.9349 0.5170 0.5239 0.5187 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 -0.8649 0.4754 0.4756 0.5063 0.4708 0.4655 -0.8959 0.4797 -0.9039 0.5055 0.4758 0.5088 -0.9071 0.4650 -0.8982 0.4849 -0.9082 0.4721 -0.9012 0.4799 0.4752 -0.8984 0.4652 0.4667 -0.9349 0.4830 0.4761 0.4813 1.6956 0.7584 0.7580 0.7697 0.7984 0.7679 1.7050 0.7944 1.6826 0.7720 0.7587 0.7649 1.6446 0.7684 1.7070 0.7903 1.6467 0.7989 1.6713 0.7929 0.7594 1.6528 0.7682 0.7993 1.6728 0.7942 0.7964 0.7541 1.6956 0.7584 0.7580 0.7697 0.7984 0.7679 1.7050 0.7944 1.6826 0.7720 0.7587 0.7649 1.6446 0.7684 1.7070 0.7903 1.6467 0.7989 1.6713 0.7929 0.7594 1.6528 0.7682 0.7993 1.6728 0.7942 0.7964 0.7541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7596 0.7594 0.1648 0.5589 0.2081 0.6705 0.1269 0.7685 0.6152 0.7568 0.1380 0.1536 0.1766 0.5296 0.5327 0.2420 0.2327 0.7693 0.5983 0.1078 0.7515 0.1888 0.6598 0.6367 0.7594 0.7695 0.6906 0.1664 0.6261 0.6274 0 1 0 2 0 25 3 8 3 14 4 12 4 24 5 16 6 7 6 10 6 17 6 19 7 12 8 9 8 11 9 18 11 24 12 13 14 15 14 23 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010356847 -686.976225056392 -0.90701 -0.04977 -0.95678 -1.78895 0.65331 -1.13564 0.30241 0.08339 0.38579 1.53426 3.89977 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:-2.0915,1.8655,-3.373;-2.1145,1.3585,-4.1914;-3.0098,1.8886,-3.0837;1.1942,1.2829,.3912;-1.4265,-1.01,-.742;2.2993,-2.3834,1.5559;-.6404,-1.4315,2.1689;-1.0432,-1.6173,1.2802;.2961,1.7668,.3362;-.2206,1.571,1.2119;-1.0755,-2.0258,2.7892;-.2022,1.2933,-.44;-1.6908,-1.8126,-.2479;-2.6456,-1.7371,-.1532;2.4458,.3945,.2951;2.3618,-.3503,.9552;2.0788,-1.5633,2.009;1.1003,-1.5787,2.0934;-.9659,1.2106,2.4487;-.907,.2237,2.443;-.4321,1.4908,3.2009;1.6542,-.5314,-2.2655;1.5575,-1.4851,-2.1767;2.0743,-.252,-1.4316;-.7472,.4487,-1.534;-1.233,.9544,-2.2316;.0786,.0876,-1.9419;3.2677,.8544,.4985; 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 608.9946770695 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 2.490e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.168 sec Total time needed 0.174 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:-2.0915,1.8655,-3.373;-2.1145,1.3585,-4.1914;-3.0098,1.8886,-3.0837;1.1942,1.2829,.3912;-1.4265,-1.01,-.742;2.2993,-2.3834,1.5559;-.6404,-1.4315,2.1689;-1.0432,-1.6173,1.2802;.2961,1.7668,.3362;-.2206,1.571,1.2119;-1.0755,-2.0258,2.7892;-.2022,1.2933,-.44;-1.6908,-1.8126,-.2479;-2.6456,-1.7371,-.1532;2.4458,.3945,.2951;2.3618,-.3503,.9552;2.0788,-1.5633,2.009;1.1003,-1.5787,2.0934;-.9659,1.2106,2.4487;-.907,.2237,2.443;-.4321,1.4908,3.2009;1.6542,-.5314,-2.2655;1.5575,-1.4851,-2.1767;2.0743,-.252,-1.4316;-.7472,.4487,-1.534;-1.233,.9544,-2.2316;.0786,.0876,-1.9419;3.2677,.8544,.4985; 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 2009 GEPOL Volume 1045.8416 GEPOL Surface-area 843.2598 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04437196 608.99467707 -1296.03904903 -2146.23413778 850.19508875 -0.14152839 -1369.67390930 682.62953735 2.00646739 44.999925256081 44.999925256081 89.999850512161 -45.137885539529 -4.029068437582 -49.166953977110 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 -531.4770 -530.6981 -530.6650 -530.6006 -530.5573 -530.5104 -530.3421 -530.2991 -530.2910 -31.9784 -30.7771 -30.7562 -30.7019 -30.4692 -30.3420 -30.0974 -30.0139 -29.8533 -17.2849 -17.0400 -16.5446 -16.4655 -16.4430 -16.2423 -16.2190 -16.1187 -16.0709 -15.9560 -13.8615 -13.4187 -13.1972 -12.7867 -12.5798 -12.5289 -12.1465 -12.0393 -11.6590 -10.6843 -10.5634 -10.4859 -10.4355 -10.3303 -10.2375 -10.1986 -10.1427 2.8084 3.7194 3.9737 4.4495 4.6518 5.0382 5.3670 6.0749 6.1820 7.3460 7.6896 7.8811 8.5832 8.8251 9.3455 9.4694 9.8007 10.1331 10.3312 20.5025 21.4590 21.8424 22.5852 22.8167 23.3871 23.4794 23.7987 24.2060 24.3372 24.5646 25.1363 25.5673 25.8150 26.1378 26.3056 26.4966 26.7852 26.9349 27.2913 27.4455 27.8088 28.2026 28.6388 28.9212 30.1940 30.7749 31.1033 31.3058 31.5970 31.6311 31.7563 32.0162 32.2225 32.7273 33.1814 33.3808 33.6282 33.7761 34.5345 34.6115 35.4348 37.0073 38.0456 38.6798 40.0095 46.1597 46.7610 46.8562 47.4958 47.6267 47.8464 47.9391 47.9836 47.9984 48.0710 48.1139 48.1958 48.2607 48.2618 48.2862 48.3403 48.5326 48.5510 48.6123 48.6765 48.8249 48.9481 49.0000 49.2986 49.6017 50.3084 50.5740 51.7555 52.5273 52.9418 53.2118 53.4619 53.6818 53.9349 54.9243 65.0176 67.2054 67.9493 68.6977 68.9567 69.5994 69.8187 71.6391 72.3425 72.9053 73.2802 73.6065 74.2552 74.3545 75.7372 76.0231 76.1742 77.9975 78.6913 686.7209 688.6710 689.7191 691.9834 692.6906 695.5301 695.8166 696.2852 698.3007 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 -0.864804 0.475456 0.475692 0.506309 0.470878 0.465479 -0.895866 0.479743 -0.903983 0.505401 0.475807 0.508743 -0.907206 0.464983 -0.898143 0.484776 -0.908186 0.472146 -0.901061 0.479970 0.475244 -0.898208 0.465202 0.466535 -0.935033 0.483051 0.475880 0.481194 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 8.8648 0.5245 0.5243 0.4937 0.5291 0.5345 8.8959 0.5203 8.9040 0.4946 0.5242 0.4913 8.9072 0.5350 8.8981 0.5152 8.9082 0.5279 8.9011 0.5200 0.5248 8.8982 0.5348 0.5335 8.9350 0.5169 0.5241 0.5188 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 -0.8648 0.4755 0.4757 0.5063 0.4709 0.4655 -0.8959 0.4797 -0.9040 0.5054 0.4758 0.5087 -0.9072 0.4650 -0.8981 0.4848 -0.9082 0.4721 -0.9011 0.4800 0.4752 -0.8982 0.4652 0.4665 -0.9350 0.4831 0.4759 0.4812 1.6958 0.7583 0.7579 0.7697 0.7983 0.7679 1.7051 0.7944 1.6825 0.7720 0.7586 0.7649 1.6445 0.7685 1.7070 0.7904 1.6466 0.7988 1.6716 0.7928 0.7593 1.6530 0.7681 0.7993 1.6724 0.7941 0.7967 0.7542 1.6958 0.7583 0.7579 0.7697 0.7983 0.7679 1.7051 0.7944 1.6825 0.7720 0.7586 0.7649 1.6445 0.7685 1.7070 0.7904 1.6466 0.7988 1.6716 0.7928 0.7593 1.6530 0.7681 0.7993 1.6724 0.7941 0.7967 0.7542 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7594 0.7593 0.1652 0.5587 0.2082 0.6702 0.1270 0.7685 0.6150 0.7567 0.1380 0.1538 0.1767 0.5290 0.5332 0.2426 0.2322 0.7693 0.5984 0.1074 0.7515 0.1888 0.6597 0.6364 0.7593 0.7695 0.6911 0.1664 0.6255 0.6278 0 1 0 2 0 25 3 8 3 14 4 12 4 24 5 16 6 7 6 10 6 17 6 19 7 12 8 9 8 11 9 18 11 24 12 13 14 15 14 23 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010354899 -686.976323030202 -0.90350 -0.05170 -0.95520 -1.79280 0.65344 -1.13937 0.30654 0.08400 0.39054 1.53724 3.90734 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:-2.0862,1.8514,-3.3703;-2.1098,1.3243,-4.1768;-3.0041,1.8766,-3.0764;1.1976,1.2902,.3869;-1.4432,-1.0066,-.7432;2.2937,-2.3859,1.5399;-.6444,-1.4308,2.1627;-1.0505,-1.6165,1.2747;.2956,1.7685,.3354;-.2135,1.5697,1.2176;-1.0801,-2.0226,2.7853;-.2055,1.2879,-.4331;-1.714,-1.8066,-.2459;-2.6674,-1.7187,-.139;2.4465,.4005,.3048;2.3588,-.3433,.9676;2.0746,-1.5708,2.0077;1.095,-1.5832,2.0891;-.9569,1.2091,2.4473;-.9029,.2212,2.4379;-.415,1.4846,3.1958;1.6668,-.5169,-2.2772;1.5728,-1.4728,-2.1935;2.0843,-.2407,-1.4407;-.7464,.4411,-1.5336;-1.2308,.9519,-2.2308;.0821,.0881,-1.942;3.2657,.8632,.5149; 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 608.8411327948 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 2.481e-02 Time for diagonalization 0.008 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 0.021 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:-2.0862,1.8514,-3.3703;-2.1098,1.3243,-4.1768;-3.0041,1.8766,-3.0764;1.1976,1.2902,.3869;-1.4432,-1.0066,-.7432;2.2937,-2.3859,1.5399;-.6444,-1.4308,2.1627;-1.0505,-1.6165,1.2747;.2956,1.7685,.3354;-.2135,1.5697,1.2176;-1.0801,-2.0226,2.7853;-.2055,1.2879,-.4331;-1.714,-1.8066,-.2459;-2.6674,-1.7187,-.139;2.4465,.4005,.3048;2.3588,-.3433,.9676;2.0746,-1.5708,2.0077;1.095,-1.5832,2.0891;-.9569,1.2091,2.4473;-.9029,.2212,2.4379;-.415,1.4846,3.1958;1.6668,-.5169,-2.2772;1.5728,-1.4728,-2.1935;2.0843,-.2407,-1.4407;-.7464,.4411,-1.5336;-1.2308,.9519,-2.2308;.0821,.0881,-1.942;3.2657,.8632,.5149; 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 2005 GEPOL Volume 1046.2323 GEPOL Surface-area 843.7452 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04437583 608.84113279 -1295.88550863 -2145.93285902 850.04735039 -0.14203733 -1369.65668638 682.61231055 2.00649280 44.999935087948 44.999935087948 89.999870175897 -45.135066248857 -4.028880337075 -49.163946585932 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 -531.4696 -530.7026 -530.6844 -530.6129 -530.5648 -530.5032 -530.3581 -530.3135 -530.2966 -31.9671 -30.7806 -30.7551 -30.6907 -30.4618 -30.3381 -30.0848 -30.0056 -29.8424 -17.2607 -17.0297 -16.5315 -16.4488 -16.4337 -16.2478 -16.2225 -16.1064 -16.0602 -15.9566 -13.8585 -13.4236 -13.1982 -12.7820 -12.5824 -12.5295 -12.1456 -12.0427 -11.6602 -10.6804 -10.5630 -10.4879 -10.4378 -10.3282 -10.2360 -10.1978 -10.1385 2.8021 3.7106 3.9595 4.4469 4.6442 5.0212 5.3540 6.0729 6.1676 7.3460 7.6574 7.8651 8.5667 8.8255 9.3275 9.4678 9.8031 10.1259 10.3371 20.4978 21.4515 21.8476 22.5690 22.8151 23.3886 23.4753 23.8043 24.2083 24.3268 24.5562 25.1382 25.5667 25.8061 26.1233 26.2875 26.4737 26.7792 26.9290 27.2830 27.4525 27.8050 28.1918 28.6183 28.9378 30.1485 30.7836 31.0924 31.3307 31.5887 31.6164 31.7575 31.9843 32.2052 32.7304 33.1659 33.3771 33.5986 33.7639 34.5417 34.5920 35.4144 36.9855 38.0615 38.7013 40.0270 46.1544 46.7644 46.8619 47.4915 47.6215 47.8386 47.9340 47.9879 48.0044 48.0739 48.1177 48.1961 48.2522 48.2693 48.2932 48.3457 48.5364 48.5558 48.6168 48.6788 48.8259 48.9586 48.9980 49.3062 49.5907 50.2911 50.5674 51.7382 52.5088 52.9304 53.2341 53.4377 53.6673 53.9360 54.9173 64.9673 67.0638 67.9272 68.6370 68.9324 69.5878 69.7959 71.5899 72.2948 72.8664 73.2240 73.5916 74.2452 74.3722 75.7855 75.9900 76.1173 78.0717 78.6854 686.7048 688.6736 689.7298 691.9291 692.6703 695.5224 695.8233 696.3125 698.3182 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 -0.864432 0.475865 0.476119 0.506222 0.471102 0.465471 -0.895886 0.479886 -0.904617 0.505398 0.475984 0.508341 -0.907518 0.465006 -0.898257 0.484309 -0.908352 0.472323 -0.900845 0.480418 0.475573 -0.897462 0.465377 0.466020 -0.935395 0.483203 0.475126 0.481023 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 8.8644 0.5241 0.5239 0.4938 0.5289 0.5345 8.8959 0.5201 8.9046 0.4946 0.5240 0.4917 8.9075 0.5350 8.8983 0.5157 8.9084 0.5277 8.9008 0.5196 0.5244 8.8975 0.5346 0.5340 8.9354 0.5168 0.5249 0.5190 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 -0.8644 0.4759 0.4761 0.5062 0.4711 0.4655 -0.8959 0.4799 -0.9046 0.5054 0.4760 0.5083 -0.9075 0.4650 -0.8983 0.4843 -0.9084 0.4723 -0.9008 0.4804 0.4756 -0.8975 0.4654 0.4660 -0.9354 0.4832 0.4751 0.4810 1.6970 0.7579 0.7575 0.7697 0.7981 0.7680 1.7055 0.7943 1.6816 0.7714 0.7585 0.7654 1.6443 0.7685 1.7062 0.7908 1.6464 0.7985 1.6723 0.7924 0.7590 1.6535 0.7679 0.7994 1.6719 0.7936 0.7975 0.7543 1.6970 0.7579 0.7575 0.7697 0.7981 0.7680 1.7055 0.7943 1.6816 0.7714 0.7585 0.7654 1.6443 0.7685 1.7062 0.7908 1.6464 0.7985 1.6723 0.7924 0.7590 1.6535 0.7679 0.7994 1.6719 0.7936 0.7975 0.7543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7589 0.7588 0.1670 0.5583 0.2088 0.6693 0.1277 0.7685 0.6143 0.7565 0.1380 0.1548 0.1774 0.5265 0.5351 0.2448 0.2308 0.7692 0.5988 0.1054 0.7516 0.1887 0.6593 0.6350 0.7590 0.7694 0.6932 0.1653 0.6234 0.6297 0 1 0 2 0 25 3 8 3 14 4 12 4 24 5 16 6 7 6 10 6 17 6 19 7 12 8 9 8 11 9 18 11 24 12 13 14 15 14 23 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010351889 -686.976331376400 -0.89443 -0.05986 -0.95429 -1.78836 0.65454 -1.13382 0.32346 0.08633 0.40978 1.53758 3.90821 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:-2.0868,1.8525,-3.3711;-2.1111,1.3278,-4.1787;-3.0042,1.8781,-3.0777;1.197,1.2887,.3882;-1.4401,-1.0079,-.7433;2.294,-2.384,1.5423;-.6441,-1.4311,2.1631;-1.0512,-1.6158,1.2757;.2958,1.768,.3356;-.2154,1.5697,1.2162;-1.0796,-2.0229,2.7856;-.2039,1.2893,-.435;-1.7114,-1.8072,-.2462;-2.6645,-1.719,-.1412;2.4468,.3999,.3033;2.3592,-.3452,.9635;2.0747,-1.5688,2.007;1.0955,-1.5825,2.0893;-.9571,1.2091,2.4482;-.9031,.2214,2.4389;-.4171,1.4846,3.1978;1.6652,-.5182,-2.2751;1.5723,-1.4734,-2.1918;2.0832,-.2422,-1.4392;-.7466,.4416,-1.5329;-1.2321,.9509,-2.2298;.0813,.0879,-1.9417;3.2662,.8616,.5136; 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 608.9322777091 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 2.481e-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 0.023 sec Total time needed 0.030 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:-2.0868,1.8525,-3.3711;-2.1111,1.3278,-4.1787;-3.0042,1.8781,-3.0777;1.197,1.2887,.3882;-1.4401,-1.0079,-.7433;2.294,-2.384,1.5423;-.6441,-1.4311,2.1631;-1.0512,-1.6158,1.2757;.2958,1.768,.3356;-.2154,1.5697,1.2162;-1.0796,-2.0229,2.7856;-.2039,1.2893,-.435;-1.7114,-1.8072,-.2462;-2.6645,-1.719,-.1412;2.4468,.3999,.3033;2.3592,-.3452,.9635;2.0747,-1.5688,2.007;1.0955,-1.5825,2.0893;-.9571,1.2091,2.4482;-.9031,.2214,2.4389;-.4171,1.4846,3.1978;1.6652,-.5182,-2.2751;1.5723,-1.4734,-2.1918;2.0832,-.2422,-1.4392;-.7466,.4416,-1.5329;-1.2321,.9509,-2.2298;.0813,.0879,-1.9417;3.2662,.8616,.5136; 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 2006 GEPOL Volume 1045.9426 GEPOL Surface-area 843.4953 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04439000 608.93227771 -1295.97666771 -2146.10518215 850.12851445 -0.14190190 -1369.66542573 682.62103573 2.00647996 44.999932028788 44.999932028788 89.999864057576 -45.136458717004 -4.029001102833 -49.165459819837 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 -531.4671 -530.6983 -530.6780 -530.6110 -530.5631 -530.5029 -530.3506 -530.3046 -530.2917 -31.9690 -30.7828 -30.7575 -30.6963 -30.4665 -30.3418 -30.0908 -30.0103 -29.8473 -17.2668 -17.0310 -16.5357 -16.4527 -16.4387 -16.2494 -16.2232 -16.1134 -16.0655 -15.9592 -13.8597 -13.4238 -13.1991 -12.7830 -12.5826 -12.5296 -12.1467 -12.0427 -11.6596 -10.6807 -10.5631 -10.4875 -10.4374 -10.3289 -10.2369 -10.1987 -10.1402 2.8057 3.7146 3.9637 4.4510 4.6494 5.0272 5.3595 6.0761 6.1733 7.3491 7.6668 7.8712 8.5736 8.8298 9.3367 9.4687 9.8069 10.1327 10.3392 20.4985 21.4517 21.8453 22.5701 22.8135 23.3880 23.4783 23.8010 24.2095 24.3328 24.5614 25.1377 25.5685 25.8085 26.1278 26.2928 26.4832 26.7859 26.9353 27.2884 27.4520 27.8071 28.1957 28.6245 28.9367 30.1563 30.7872 31.0987 31.3277 31.5964 31.6165 31.7603 31.9943 32.2120 32.7346 33.1752 33.3807 33.6066 33.7705 34.5413 34.6011 35.4267 36.9907 38.0594 38.7002 40.0269 46.1589 46.7658 46.8599 47.4927 47.6204 47.8384 47.9343 47.9848 48.0017 48.0723 48.1151 48.1954 48.2525 48.2658 48.2892 48.3427 48.5354 48.5541 48.6147 48.6791 48.8250 48.9555 48.9998 49.3054 49.5938 50.2965 50.5684 51.7435 52.5137 52.9338 53.2323 53.4435 53.6681 53.9355 54.9176 64.9863 67.1030 67.9455 68.6693 68.9462 69.5954 69.8065 71.6034 72.3162 72.8815 73.2502 73.6061 74.2609 74.3779 75.7871 76.0184 76.1432 78.0721 78.6921 686.7148 688.6801 689.7333 691.9467 692.6796 695.5306 695.8282 696.3122 698.3195 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 -0.864454 0.475746 0.476015 0.506238 0.471070 0.465350 -0.895929 0.479867 -0.904454 0.505432 0.475957 0.508356 -0.907438 0.464936 -0.898195 0.484379 -0.908212 0.472273 -0.900943 0.480394 0.475529 -0.897474 0.465285 0.466050 -0.935224 0.483152 0.475273 0.481021 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 8.8645 0.5243 0.5240 0.4938 0.5289 0.5346 8.8959 0.5201 8.9045 0.4946 0.5240 0.4916 8.9074 0.5351 8.8982 0.5156 8.9082 0.5277 8.9009 0.5196 0.5245 8.8975 0.5347 0.5340 8.9352 0.5168 0.5247 0.5190 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 -0.8645 0.4757 0.4760 0.5062 0.4711 0.4654 -0.8959 0.4799 -0.9045 0.5054 0.4760 0.5084 -0.9074 0.4649 -0.8982 0.4844 -0.9082 0.4723 -0.9009 0.4804 0.4755 -0.8975 0.4653 0.4660 -0.9352 0.4832 0.4753 0.4810 1.6968 0.7580 0.7576 0.7697 0.7982 0.7681 1.7054 0.7943 1.6819 0.7715 0.7585 0.7654 1.6444 0.7685 1.7063 0.7908 1.6465 0.7986 1.6721 0.7924 0.7591 1.6535 0.7680 0.7995 1.6722 0.7938 0.7973 0.7543 1.6968 0.7580 0.7576 0.7697 0.7982 0.7681 1.7054 0.7943 1.6819 0.7715 0.7585 0.7654 1.6444 0.7685 1.7063 0.7908 1.6465 0.7986 1.6721 0.7924 0.7591 1.6535 0.7680 0.7995 1.6722 0.7938 0.7973 0.7543 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7591 0.7589 0.1667 0.5583 0.2087 0.6694 0.1277 0.7686 0.6143 0.7565 0.1380 0.1547 0.1774 0.5268 0.5350 0.2444 0.2309 0.7693 0.5988 0.1056 0.7516 0.1887 0.6595 0.6351 0.7590 0.7694 0.6930 0.1654 0.6239 0.6295 0 1 0 2 0 25 3 8 3 14 4 12 4 24 5 16 6 7 6 10 6 17 6 19 7 12 8 9 8 11 9 18 11 24 12 13 14 15 14 23 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010353869 -686.976350757680 -0.89642 -0.05816 -0.95458 -1.78951 0.65469 -1.13482 0.32082 0.08595 0.40677 1.53769 3.90851 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:-2.0868,1.8525,-3.3711;-2.1111,1.3278,-4.1787;-3.0042,1.8781,-3.0777;1.197,1.2887,.3882;-1.4401,-1.0079,-.7433;2.294,-2.384,1.5423;-.6441,-1.4311,2.1631;-1.0512,-1.6158,1.2757;.2958,1.768,.3356;-.2154,1.5697,1.2162;-1.0796,-2.0229,2.7856;-.2039,1.2893,-.435;-1.7114,-1.8072,-.2462;-2.6645,-1.719,-.1412;2.4468,.3999,.3033;2.3592,-.3452,.9635;2.0747,-1.5688,2.007;1.0955,-1.5825,2.0893;-.9571,1.2091,2.4482;-.9031,.2214,2.4389;-.4171,1.4846,3.1978;1.6652,-.5182,-2.2751;1.5723,-1.4734,-2.1918;2.0832,-.2422,-1.4392;-.7466,.4416,-1.5329;-1.2321,.9509,-2.2298;.0813,.0879,-1.9417;3.2662,.8616,.5136; 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 608.9322777091 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 2.481e-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 0.043 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:-2.0868,1.8525,-3.3711;-2.1111,1.3278,-4.1787;-3.0042,1.8781,-3.0777;1.197,1.2887,.3882;-1.4401,-1.0079,-.7433;2.294,-2.384,1.5423;-.6441,-1.4311,2.1631;-1.0512,-1.6158,1.2757;.2958,1.768,.3356;-.2154,1.5697,1.2162;-1.0796,-2.0229,2.7856;-.2039,1.2893,-.435;-1.7114,-1.8072,-.2462;-2.6645,-1.719,-.1412;2.4468,.3999,.3033;2.3592,-.3452,.9635;2.0747,-1.5688,2.007;1.0955,-1.5825,2.0893;-.9571,1.2091,2.4482;-.9031,.2214,2.4389;-.4171,1.4846,3.1978;1.6652,-.5182,-2.2751;1.5723,-1.4734,-2.1918;2.0832,-.2422,-1.4392;-.7466,.4416,-1.5329;-1.2321,.9509,-2.2298;.0813,.0879,-1.9417;3.2662,.8616,.5136; 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 2006 GEPOL Volume 1045.9426 GEPOL Surface-area 843.4953 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04436821 608.93227771 -1295.97664592 -2146.10393900 850.12729308 -0.14190269 -1369.66392243 682.61955422 2.00648211 44.999932030097 44.999932030097 89.999864060195 -45.136418341420 -4.028999665800 -49.165418007220 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 -531.4673 -530.6966 -530.6762 -530.6098 -530.5623 -530.5023 -530.3483 -530.3013 -530.2899 -31.9691 -30.7820 -30.7568 -30.6953 -30.4655 -30.3407 -30.0895 -30.0094 -29.8464 -17.2669 -17.0311 -16.5351 -16.4524 -16.4380 -16.2484 -16.2226 -16.1121 -16.0644 -15.9585 -13.8594 -13.4233 -13.1986 -12.7825 -12.5820 -12.5291 -12.1461 -12.0421 -11.6592 -10.6803 -10.5625 -10.4868 -10.4369 -10.3285 -10.2356 -10.1976 -10.1392 2.8061 3.7151 3.9641 4.4516 4.6500 5.0277 5.3601 6.0765 6.1738 7.3494 7.6674 7.8717 8.5742 8.8303 9.3373 9.4689 9.8072 10.1331 10.3394 20.4985 21.4519 21.8453 22.5704 22.8139 23.3885 23.4788 23.8014 24.2100 24.3334 24.5618 25.1382 25.5692 25.8092 26.1284 26.2932 26.4840 26.7865 26.9360 27.2891 27.4524 27.8074 28.1963 28.6250 28.9369 30.1569 30.7878 31.0994 31.3284 31.5971 31.6173 31.7610 31.9949 32.2126 32.7352 33.1760 33.3812 33.6072 33.7711 34.5417 34.6017 35.4272 36.9911 38.0598 38.7005 40.0274 46.1595 46.7657 46.8600 47.4933 47.6210 47.8391 47.9349 47.9855 48.0021 48.0729 48.1156 48.1960 48.2533 48.2664 48.2900 48.3433 48.5360 48.5548 48.6157 48.6798 48.8257 48.9562 49.0005 49.3059 49.5937 50.2970 50.5690 51.7440 52.5140 52.9342 53.2329 53.4440 53.6684 53.9359 54.9181 64.9871 67.1039 67.9462 68.6702 68.9469 69.5960 69.8070 71.6036 72.3170 72.8820 73.2509 73.6068 74.2618 74.3785 75.7874 76.0189 76.1438 78.0721 78.6921 686.7163 688.6815 689.7348 691.9488 692.6810 695.5324 695.8294 696.3129 698.3197 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 -0.864435 0.475736 0.476005 0.506229 0.471071 0.465348 -0.895923 0.479858 -0.904452 0.505429 0.475950 0.508362 -0.907421 0.464926 -0.898179 0.484376 -0.908181 0.472254 -0.900929 0.480383 0.475521 -0.897458 0.465279 0.466043 -0.935219 0.483144 0.475269 0.481014 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 8.8644 0.5243 0.5240 0.4938 0.5289 0.5347 8.8959 0.5201 8.9045 0.4946 0.5241 0.4916 8.9074 0.5351 8.8982 0.5156 8.9082 0.5277 8.9009 0.5196 0.5245 8.8975 0.5347 0.5340 8.9352 0.5169 0.5247 0.5190 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 -0.8644 0.4757 0.4760 0.5062 0.4711 0.4653 -0.8959 0.4799 -0.9045 0.5054 0.4759 0.5084 -0.9074 0.4649 -0.8982 0.4844 -0.9082 0.4723 -0.9009 0.4804 0.4755 -0.8975 0.4653 0.4660 -0.9352 0.4831 0.4753 0.4810 1.6969 0.7580 0.7576 0.7697 0.7982 0.7681 1.7054 0.7943 1.6819 0.7715 0.7585 0.7654 1.6444 0.7685 1.7063 0.7908 1.6466 0.7986 1.6721 0.7925 0.7591 1.6535 0.7680 0.7995 1.6722 0.7938 0.7973 0.7543 1.6969 0.7580 0.7576 0.7697 0.7982 0.7681 1.7054 0.7943 1.6819 0.7715 0.7585 0.7654 1.6444 0.7685 1.7063 0.7908 1.6466 0.7986 1.6721 0.7925 0.7591 1.6535 0.7680 0.7995 1.6722 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